Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF238 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:-.4402,-.0896,3.684;2.2862,-1.7029,-.3978;-1.5598,.4431,-3.055;3.1761,1.3427,1.2687;2.97,.4404,.9567;2.3251,-2.9628,-1.6127;2.9155,-2.6531,-2.3057;3.9561,1.2523,1.8253;1.4259,-2.798,-1.963;2.0349,-.962,.2011;1.5612,-.3366,-.3882;-.6636,.1281,-3.3365;-.5827,.3344,-4.2733;-2.542,.3689,.2743;-2.2272,-.5681,.1337;.9289,-1.6298,1.2649;-.6139,2.0064,.2851;-1.3908,1.3297,.3197;-.0967,1.9957,1.2006;.9659,.9879,-1.3936;.4894,.7677,-2.2263;1.7547,1.5499,-1.5798;.2327,-2.0194,1.8537;.5954,-2.8531,2.1699;.0357,1.6458,-.4247;-3.1943,.3442,2.9431;-3.7626,-.3845,3.2153;-3.6084,1.1324,3.3106;3.2191,2.4545,-1.3567;3.3534,2.1648,-.4353;2.9263,3.3683,-1.2793;.6772,1.9763,2.4125;.3235,1.2042,2.9274;1.5817,1.7349,2.1289;-.2726,-2.3907,-2.399;-.675,-3.025,-3.0011;-.4007,-1.5111,-2.8191;-3.0558,.9555,-2.4421;-3.0099,.7993,-1.4818;-3.7047,.3186,-2.7583;-1.753,-2.1337,-.0418;-1.2652,-2.236,-.8824;-.1901,-.8262,3.0886;-1.0644,-2.1914,.6517;-1.3813,.0651,3.4953;-2.9226,.3843,1.1778; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521566/Gau-2865538.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521566/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF238/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 CONF238 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 R53 1 1 1 2 2 3 3 4 4 4 4 5 6 6 9 10 10 11 12 12 12 14 14 14 14 15 16 17 17 17 19 20 20 20 22 23 23 23 26 26 26 26 29 29 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 38 5 8 30 34 10 7 9 35 11 16 20 13 21 37 15 18 39 46 41 23 18 19 25 32 21 22 25 29 24 43 44 27 28 45 46 30 31 33 34 36 37 42 39 40 42 44 1.6821 0.9797 0.9722 1.7507 0.9853 0.9908 1.6959 0.9767 0.9625 1.9002 1.8536 1.8471 0.9616 0.9789 1.8003 0.9813 1.6735 1.7662 0.9627 1.7237 1.7388 0.9985 1.5001 1.8676 0.9806 1.6453 0.9916 1.0309 1.0516 1.0275 1.438 0.9843 0.9862 1.4957 1.7357 0.9626 1.7685 1.7767 0.9633 0.9633 1.9156 1.7865 0.9752 0.9627 0.9931 0.9782 0.9627 0.9832 1.8192 0.974 0.9626 0.9772 0.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 33 33 43 5 5 5 8 8 30 4 2 2 7 2 2 2 5 5 11 3 3 3 13 13 21 15 15 15 18 18 39 18 18 19 11 11 11 21 21 22 12 20 16 16 16 24 24 43 27 27 27 28 28 45 22 22 30 4 19 19 33 9 9 9 36 36 37 3 3 39 15 15 42 1 1 1 4 4 4 4 4 4 5 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 30 34 30 34 34 10 7 9 9 5 11 16 11 16 16 13 21 37 21 37 37 18 39 46 39 46 46 19 25 25 21 22 25 22 25 25 20 29 24 43 44 43 44 44 28 45 46 45 46 46 30 31 31 29 33 34 34 36 37 42 37 42 42 39 40 40 42 44 44 100.8929 103.2871 104.4038 105.5987 97.6407 99.3345 118.923 116.652 113.8814 159.8601 106.3765 96.1286 104.5918 133.663 103.7306 104.7664 90.3509 112.1808 108.4832 106.5162 107.7071 110.6043 119.4109 118.6124 93.2695 111.3067 99.3722 105.4777 94.1952 105.063 139.9598 109.5545 105.6204 106.6764 118.485 105.377 99.8275 110.7961 110.1984 111.6628 162.1211 161.3571 105.7129 108.5057 98.5634 116.4243 114.4247 111.2969 104.9284 111.5104 112.6984 114.5882 115.0867 98.2872 94.7468 104.3818 104.3477 164.3606 104.8168 104.8687 106.7258 113.3777 115.3959 109.3979 105.5328 110.444 102.0673 105.4459 106.0277 104.4469 109.5878 100.554 104.6018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A108 A109 6 12 6 10 14 10 14 17 17 1 4 12 14 35 1 23 1 14 6 12 6 10 14 10 14 17 17 1 4 12 14 35 1 23 1 14 2 3 9 11 15 16 18 19 25 33 34 37 39 42 43 44 45 46 2 3 9 11 15 16 18 19 25 33 34 37 39 42 43 44 45 46 10 38 35 20 41 23 17 32 20 32 32 35 38 41 23 41 26 26 10 38 35 20 41 23 17 32 20 32 32 35 38 41 23 41 26 26 3 1 1 1 1 3 1 2 3 2 3 1 6 4 4 6 3 4 3 1 1 1 1 3 1 2 3 2 3 1 6 4 4 6 3 4 -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 -2 166.6347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3098 172.4593 181.8066 179.0456 176.6722 183.8116 177.9536 179.8125 179.8589 170.1487 172.0373 167.7988 176.8609 176.3674 179.399 174.4834 166.4453 174.6581 180.3414 179.6455 168.9043 177.5639 179.3471 179.4258 177.663 186.1305 173.1274 184.5614 179.0072 183.3431 180.9032 185.8811 189.4211 179.1002 184.5899 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 D136 D137 D138 33 33 33 45 45 45 33 33 33 43 43 43 43 43 45 45 5 5 8 8 30 30 7 7 7 9 9 9 2 2 2 7 7 7 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 11 11 11 3 3 3 13 13 13 21 21 21 13 13 21 21 37 37 8 30 34 5 8 34 4 4 4 3 13 37 15 15 39 39 46 46 15 15 15 18 18 18 39 39 39 15 15 18 18 46 46 18 18 39 39 46 46 18 18 18 19 19 19 18 18 25 25 11 22 25 11 21 25 20 20 16 16 24 24 43 43 22 31 9 9 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 23 23 23 23 23 23 29 29 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 32 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 5 5 5 30 30 30 10 10 10 21 21 21 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 41 41 20 20 20 20 20 20 32 32 32 32 21 21 21 22 22 22 29 29 41 41 41 41 41 41 30 30 41 41 41 41 41 41 16 24 44 16 24 44 27 28 46 27 28 46 19 34 19 34 19 33 19 33 19 33 5 11 16 5 11 16 36 37 42 36 37 42 21 22 25 21 22 25 21 22 25 24 43 44 24 43 44 24 43 44 9 36 42 9 36 42 9 36 42 39 40 39 40 39 40 10 10 10 29 29 29 2 11 16 20 20 20 19 25 19 25 19 25 27 28 45 27 28 45 27 28 45 3 40 3 40 3 40 42 44 42 44 42 44 11 21 22 11 21 22 33 34 33 34 12 12 12 29 29 29 30 31 15 42 15 42 15 42 4 4 15 44 15 44 15 44 12.4908 131.9244 -93.536 117.978 -122.5884 11.9512 173.0565 -66.561 55.3406 69.2114 -170.4061 -48.5045 65.573 -44.5706 -41.5387 -151.6824 -66.4649 42.6854 179.7209 -71.1289 35.0772 144.2274 -32.8485 66.3409 176.8786 -138.5398 -39.3504 71.1873 -169.8451 66.385 -46.3478 82.4034 -41.3665 -154.0993 30.3607 -93.2013 151.8998 164.1921 40.6301 -74.2688 -84.2166 152.2214 37.3225 47.8478 174.6036 -70.1799 -104.352 22.4038 137.6203 157.6184 -75.6258 39.5906 -147.0452 83.5148 -31.3618 88.5564 -40.8836 -155.7602 -37.7289 -167.1689 77.9545 -173.9363 76.1045 -44.2695 -154.2287 54.8352 -55.124 166.8966 -70.1417 45.7075 46.3337 158.9213 -57.4566 138.5911 29.0819 -81.0918 56.1389 177.6429 -56.7071 -78.0415 37.0237 -179.1952 -64.13 36.4911 151.5563 -50.0933 -174.5024 65.4558 -164.2462 71.3447 -48.697 81.6051 -42.8039 -162.8457 -50.4799 58.8688 61.254 170.6027 -179.0685 -69.7198 -60.7006 49.343 38.2782 148.3218 -173.7738 -63.7301 -72.601 51.7979 176.8791 42.3841 166.783 -68.1358 8.5187 120.5095 -105.0207 6.9701 58.7304 -179.3455 -55.2575 -45.0059 -174.3188 62.4341 7.4124 -98.7282 -83.0882 28.6253 165.3484 -82.9382 29.2748 140.9882 -0.277 105.8937 113.4944 7.3808 -120.9946 132.8918 -8.751 -114.8646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1481.6256926495 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= 1.15D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 32 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00150 0.00181 0.00235 0.00265 0.00289 0.00331 0.00345 0.00420 0.00432 0.00481 0.00517 0.00585 0.00634 0.00693 0.00821 0.00848 0.00953 0.01089 0.01156 0.01336 0.01498 0.01564 0.01716 0.01862 0.01914 0.02025 0.02351 0.02604 0.02780 0.02928 0.02979 0.03108 0.03307 0.03327 0.03581 0.03668 0.03710 0.03750 0.03887 0.03935 0.04100 0.04226 0.04272 0.04334 0.04405 0.04465 0.04544 0.04625 0.04765 0.04943 0.05013 0.05091 0.05158 0.05268 0.05300 0.05435 0.05490 0.05591 0.05658 0.05821 0.05913 0.06026 0.06083 0.06188 0.06218 0.06290 0.06366 0.06519 0.06526 0.06609 0.06673 0.06731 0.06830 0.06959 0.07041 0.07216 0.07322 0.07350 0.07433 0.07567 0.07716 0.07802 0.07899 0.08141 0.08300 0.08418 0.08678 0.08901 0.09180 0.09295 0.09687 0.09979 0.10284 0.10487 0.10758 0.11452 0.12311 0.13243 0.14111 0.18231 0.33663 0.36153 0.36854 0.40451 0.40800 0.42575 0.43346 0.45087 0.45985 0.46453 0.47283 0.47908 0.48740 0.49023 0.49183 0.49541 0.50092 0.50212 0.50396 0.51045 0.51403 0.53117 0.54767 0.54815 0.54897 0.54906 0.54915 0.54927 0.54954 0.55092 0.68054 -1.28075450e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A108 A109 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 D136 D137 D138 3.29284 1.85384 1.84494 3.40009 1.85796 1.86790 3.30278 1.85589 1.82433 3.48211 3.44695 3.40513 1.82383 1.85702 3.39265 1.85745 3.24759 3.35628 1.82388 3.35018 3.33726 1.87753 2.90539 3.45626 1.85417 3.21861 1.87073 1.93723 1.96127 1.93698 2.83170 1.85656 1.85814 2.87788 3.40082 1.82412 3.38879 3.41330 1.82638 1.82639 3.54462 3.40191 1.85307 1.82413 1.86963 1.85496 1.82470 1.86097 3.44300 1.84950 1.82427 1.85224 1.85231 1.75417 1.85710 1.83872 1.85366 1.74022 1.77460 2.08619 2.06709 1.88320 2.77642 1.93583 1.66728 1.83623 2.34565 1.81220 1.83169 1.61831 1.87046 1.96577 1.85982 1.84745 1.90684 2.13281 2.08675 1.60790 1.93563 1.79918 1.85241 1.55344 1.85393 2.42776 1.89992 1.85662 1.86023 2.10722 1.83550 1.71793 1.93644 1.93085 1.92060 2.77105 2.74730 1.85006 1.92594 1.67190 2.06661 2.04278 1.86412 1.83664 2.00062 1.99025 2.00764 2.01851 1.61362 1.67103 1.91908 1.83499 2.92380 1.79738 1.84054 1.86029 1.95394 2.02874 1.84685 1.84494 1.93866 1.84903 1.88746 1.92446 1.83438 1.90949 1.76564 1.83820 2.89537 3.03378 2.99876 3.17972 3.14414 3.05653 3.20147 3.10793 3.16201 3.12178 2.97788 3.01103 2.96251 3.13319 3.05051 3.15568 3.10916 2.94874 3.03837 3.13701 3.18164 2.97320 3.13815 3.12710 3.12994 3.12241 3.22237 3.01303 3.21665 3.14939 3.22705 3.11448 3.19081 3.31312 3.17070 3.18975 0.09315 2.21827 -1.68952 1.99981 -2.15825 0.21715 3.07085 -1.07068 1.01466 1.22807 -2.91346 -0.82812 1.19754 -0.71583 -0.70066 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0.00013 0.00008 -0.00013 -0.00009 0.00011 -0.00040 0.00025 0.00017 -0.00012 -0.00002 -0.00001 0.00008 -0.00008 0.00010 -0.00004 -0.00021 -0.00009 0.00007 -0.00022 0.00002 0.00020 -0.00004 0.00025 -0.00029 -0.00003 0.00026 -0.00028 -0.00014 -0.00019 -0.00003 0.00001 -0.00003 0.00013 0.00012 0.00020 0.00016 0.00025 0.00008 0.00004 -0.00001 -0.00004 0.00011 0.00008 -0.00033 -0.00005 -0.00015 -0.00042 -0.00015 -0.00025 -0.00054 -0.00052 -0.00030 -0.00060 -0.00057 -0.00036 -0.00055 -0.00044 -0.00056 0.00007 0.00018 0.00006 -0.00045 -0.00034 -0.00046 0.00007 0.00024 0.00033 -0.00029 -0.00013 -0.00003 0.00012 0.00028 0.00038 -0.00016 -0.00019 -0.00050 -0.00011 -0.00014 -0.00045 -0.00009 -0.00012 -0.00043 0.00065 0.00060 0.00052 0.00047 0.00074 0.00069 -0.00023 -0.00034 -0.00019 -0.00013 -0.00027 -0.00041 0.00048 0.00024 0.00052 -0.00005 -0.00008 0.00002 0.00001 0.00011 -0.00006 0.00005 0.00005 0.00016 0.00020 0.00024 0.00013 0.00022 0.00026 0.00015 -0.00012 -0.00008 -0.00018 -0.00038 -0.00027 -0.00024 -0.00013 -0.00003 0.00008 -0.00062 -0.00055 -0.00024 -0.00017 -0.00040 -0.00033 -0.00006 -0.00027 -0.00012 0.00008 -0.00013 0.00002 -0.00006 -0.00009 -0.00017 -0.00021 0.00041 0.00003 0.00010 0.00033 0.00081 0.00079 -0.00085 -0.00084 -0.00024 0.00003 -0.00025 0.00002 0.00026 0.00053 0.00064 0.00084 0.00047 0.00046 0.00044 0.00044 0.00056 0.00056 3.29271 1.85379 1.84491 3.40018 1.85792 1.86784 3.30292 1.85582 1.82431 3.48182 3.44735 3.40563 1.82379 1.85698 3.39254 1.85743 3.24753 3.35591 1.82385 3.35069 3.33720 1.87749 2.90537 3.45629 1.85414 3.21846 1.87068 1.93718 1.96118 1.93696 2.83174 1.85648 1.85808 2.87780 3.40110 1.82409 3.38882 3.41325 1.82635 1.82636 3.54460 3.40201 1.85307 1.82410 1.86960 1.85491 1.82468 1.86094 3.44299 1.84947 1.82424 1.85220 1.85228 1.75398 1.85718 1.83873 1.85360 1.74014 1.77486 2.08615 2.06697 1.88329 2.77627 1.93584 1.66755 1.83619 2.34620 1.81232 1.83165 1.61813 1.87009 1.96564 1.85987 1.84745 1.90671 2.13265 2.08675 1.60813 1.93569 1.79914 1.85248 1.55379 1.85374 2.42759 1.90003 1.85670 1.86022 2.10685 1.83537 1.71839 1.93656 1.93079 1.92063 2.77134 2.74733 1.85006 1.92637 1.67200 2.06648 2.04253 1.86410 1.83662 2.00057 1.99010 2.00768 2.01858 1.61372 1.67096 1.91929 1.83496 2.92371 1.79733 1.84051 1.86031 1.95390 2.02883 1.84656 1.84494 1.93895 1.84901 1.88755 1.92465 1.83432 1.90970 1.76560 1.83825 2.89551 3.03378 2.99880 3.17937 3.14398 3.05654 3.20164 3.10784 3.16198 3.12170 2.97797 3.01101 2.96224 3.13303 3.05053 3.15581 3.10925 2.94861 3.03828 3.13712 3.18124 2.97345 3.13832 3.12698 3.12992 3.12240 3.22245 3.01295 3.21674 3.14936 3.22684 3.11439 3.19088 3.31290 3.17072 3.18994 0.09311 2.21852 -1.68981 1.99979 -2.15799 0.21687 3.07071 -1.07087 1.01463 1.22808 -2.91349 -0.82799 1.19765 -0.71563 -0.70049 -2.61377 -1.09867 0.77685 -3.14149 -1.26597 0.70198 2.57750 -0.60876 1.19864 -3.07925 -2.46990 -0.66250 1.34280 -2.94942 1.16908 -0.85015 1.36335 -0.80134 -2.82057 0.49019 -1.69245 2.62107 2.85776 0.67512 -1.29455 -1.54264 2.55791 0.58824 0.87964 -3.11304 -1.20842 -1.70553 0.58498 2.48960 2.82520 -1.16748 0.73714 -2.52523 1.52526 -0.53230 1.59275 -0.63995 -2.69751 -0.66191 -2.89461 1.33102 3.12124 1.13321 -0.86214 -2.85017 0.81909 -1.16895 2.98597 -1.11947 0.81305 0.49559 2.50226 -1.34994 2.42905 0.46658 -1.53504 0.90946 3.03758 -1.02265 -1.36120 0.64495 3.12233 -1.15470 0.65731 2.66345 -0.93897 -3.13165 1.10017 -2.94525 1.14526 -0.90611 1.50430 -0.68837 -2.73974 -0.80188 1.23183 1.12901 -3.12047 3.09255 -1.15693 -1.02592 0.90865 0.61537 2.54995 -3.03294 -1.09836 -1.23735 0.97493 -3.14119 0.76589 2.97817 -1.13795 0.11301 2.05638 -1.87574 0.06763 1.09433 -3.03181 -0.89495 -0.74152 -3.04707 1.09336 0.11548 -1.77653 -1.49092 0.46059 2.85000 -1.48167 0.46946 2.42098 0.25637 2.21991 2.04762 0.16651 -2.10553 2.29655 -0.11353 -1.99464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.001742 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.328977e-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 R53 1 1 1 2 2 3 3 4 4 4 4 5 6 6 9 10 10 11 12 12 12 14 14 14 14 15 16 17 17 17 19 20 20 20 22 23 23 23 26 26 26 26 29 29 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 38 5 8 30 34 10 7 9 35 11 16 20 13 21 37 15 18 39 46 41 23 18 19 25 32 21 22 25 29 24 43 44 27 28 45 46 30 31 33 34 36 37 42 39 40 42 44 1.7425 0.981 0.9763 1.7993 0.9832 0.9885 1.7478 0.9821 0.9654 1.8427 1.824 1.8019 0.9651 0.9827 1.7953 0.9829 1.7185 1.7761 0.9652 1.7728 1.766 0.9935 1.5375 1.829 0.9812 1.7032 0.9899 1.0251 1.0379 1.025 1.4985 0.9824 0.9833 1.5229 1.7996 0.9653 1.7933 1.8062 0.9665 0.9665 1.8757 1.8002 0.9806 0.9653 0.9894 0.9816 0.9656 0.9848 1.822 0.9787 0.9654 0.9802 0.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 33 33 43 5 5 5 8 8 30 4 2 2 7 2 2 2 5 5 11 3 3 3 13 13 21 15 15 15 18 18 39 18 18 19 11 11 11 21 21 22 12 20 16 16 16 24 24 43 27 27 27 28 28 45 22 22 30 4 19 19 33 9 9 9 36 36 37 3 3 39 15 15 42 1 1 1 4 4 4 4 4 4 5 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 30 34 30 34 34 10 7 9 9 5 11 16 11 16 16 13 21 37 21 37 37 18 39 46 39 46 46 19 25 25 21 22 25 22 25 25 20 29 24 43 44 43 44 44 28 45 46 45 46 46 30 31 31 29 33 34 34 36 37 42 37 42 42 39 40 40 42 44 44 100.5068 106.404 105.351 106.2069 99.707 101.677 119.53 118.4355 107.8993 159.0769 110.9147 95.5283 105.2085 134.3959 103.8312 104.9482 92.7226 107.1692 112.6304 106.5598 105.8508 109.2538 122.201 119.562 92.1258 110.9035 103.0857 106.1354 89.0053 106.2226 139.1005 108.8575 106.3765 106.5831 120.7346 105.1663 98.4304 110.95 110.6298 110.0424 158.7694 157.4085 106.0007 110.3485 95.7931 118.408 117.0429 106.8062 105.2316 114.6269 114.0331 115.0295 115.652 92.4536 95.7429 109.9553 105.137 167.5214 102.9822 105.4554 106.587 111.9524 116.2384 105.8164 105.7074 111.0768 105.9418 108.1437 110.2634 105.1021 109.4056 101.1639 105.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A108 6 12 6 10 14 10 14 17 17 1 4 12 14 35 1 23 1 14 6 12 6 10 14 10 14 17 17 1 4 12 14 35 1 23 1 2 3 9 11 15 16 18 19 25 33 34 37 39 42 43 44 45 46 2 3 9 11 15 16 18 19 25 33 34 37 39 42 43 44 45 10 38 35 20 41 23 17 32 20 32 32 35 38 41 23 41 26 26 10 38 35 20 41 23 17 32 20 32 32 35 38 41 23 41 26 3 1 1 1 1 3 1 2 3 2 3 1 6 4 4 6 3 4 3 1 1 1 1 3 1 2 3 2 3 1 6 4 4 6 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.823 171.8164 182.1843 180.1459 175.1266 183.4309 178.0715 181.1697 178.8649 170.6198 172.5191 169.7392 179.5184 174.7816 180.807 178.142 168.9505 174.0858 179.7377 182.2946 170.352 179.8029 179.1694 179.3326 178.9011 184.6284 172.6339 184.3003 180.4469 184.8961 178.4463 182.8199 189.828 181.6675 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 D136 D137 33 33 33 45 45 45 33 33 33 43 43 43 43 43 45 45 5 5 8 8 30 30 7 7 7 9 9 9 2 2 2 7 7 7 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 11 11 11 3 3 3 13 13 13 21 21 21 13 13 21 21 37 37 8 30 34 5 8 34 4 4 4 3 13 37 15 15 39 39 46 46 15 15 15 18 18 18 39 39 39 15 15 18 18 46 46 18 18 39 39 46 46 18 18 18 19 19 19 18 18 25 25 11 22 25 11 21 25 20 20 16 16 24 24 43 43 22 31 9 9 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 23 23 23 23 23 23 29 29 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 32 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 5 5 5 30 30 30 10 10 10 21 21 21 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 41 41 20 20 20 20 20 20 32 32 32 32 21 21 21 22 22 22 29 29 41 41 41 41 41 41 30 30 41 41 41 41 41 16 24 44 16 24 44 27 28 46 27 28 46 19 34 19 34 19 33 19 33 19 33 5 11 16 5 11 16 36 37 42 36 37 42 21 22 25 21 22 25 21 22 25 24 43 44 24 43 44 24 43 44 9 36 42 9 36 42 9 36 42 39 40 39 40 39 40 10 10 10 29 29 29 2 11 16 20 20 20 19 25 19 25 19 25 27 28 45 27 28 45 27 28 45 3 40 3 40 3 40 42 44 42 44 42 44 11 21 22 11 21 22 33 34 33 34 12 12 12 29 29 29 30 31 15 42 15 42 15 42 4 4 15 44 15 44 15 5.337 127.0973 -96.8023 114.5809 -123.6588 12.4417 175.9467 -61.3453 58.1358 70.363 -166.929 -47.4479 68.6138 -41.0142 -40.1446 -149.7726 -62.9533 44.5082 -179.9936 -72.5321 40.214 147.6755 -34.8608 68.6795 -176.4192 -141.4905 -37.9501 76.9511 -168.9584 67.0132 -48.6925 78.1482 -45.8802 -161.5859 28.1172 -96.9453 150.2083 163.7336 38.6711 -74.1753 -88.361 146.5764 33.73 50.3957 -178.3775 -69.2563 -97.7027 33.5241 142.6453 161.8654 -66.9077 42.2134 -144.6757 87.4019 -30.4701 91.264 -36.6584 -154.5303 -37.9195 -165.8419 76.2861 178.797 64.8937 -49.4265 -163.3298 46.888 -67.0153 171.0968 -64.1215 46.5955 28.4027 143.3847 -77.3227 139.1472 26.7195 -87.9812 52.1108 174.0451 -58.5946 -77.9912 36.9465 178.8998 -66.1625 37.6581 152.5957 -53.8104 -179.4437 63.0276 -168.7631 65.6037 -51.9251 86.1969 -39.4363 -156.9651 -45.9228 70.594 64.701 -178.7822 177.1918 -66.2914 -58.7458 52.0933 35.2719 146.111 -173.7517 -62.9125 -70.8917 55.8746 -179.9698 43.8775 170.6439 -65.2006 6.4786 117.8273 -107.4618 3.8868 62.6772 -173.7112 -51.2822 -42.5045 -174.6308 62.5998 6.6649 -101.7397 -85.4098 26.3881 163.3072 -84.8949 26.8834 138.6813 14.6521 127.1433 117.2932 9.5138 -120.6631 131.5575 -6.5369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0496810900 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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4.944936 4.973971 6.929295 7.875735 3.302650 3.393444 3.704737 3.843830 3.377943 3.326301 5.583311 6.157281 6.199371 3.180856 3.853652 4.486575 1.875730 2.441989 2.446721 7.051802 6.419013 7.227401 3.110931 2.224934 3.750419 6.489709 7.223930 6.599267 6.050374 5.101499 6.553827 4.143855 4.915624 1.556487 3.654870 0.000000 3.420970 5.852164 4.541180 6.176041 5.901543 6.854140 7.556508 6.968797 6.269868 5.255331 4.859596 5.177822 6.047681 0.981187 1.578512 4.407450 3.004648 2.041912 3.284288 4.801312 4.982697 5.621538 4.103877 4.974614 3.642469 1.800212 2.364746 2.383539 6.968197 6.668951 7.097705 4.161345 3.759645 4.824228 5.271011 5.867712 5.141205 3.626283 2.649672 4.001941 3.114975 3.785838 3.446827 3.312452 2.654852 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:-3.2149,1.4197,1.0865;1.9647,1.0324,1.8434;1.4992,-2.6745,-1.7251;.608,3.6044,-.1917;.8995,2.9672,.4964;3.1644,-.0297,2.6619;4.059,.1588,2.3527;.6374,4.4773,.2197;2.8978,-.8518,2.194;1.2298,1.3855,1.2939;1.335,.9208,.4342;2.3261,-2.2672,-1.3681;3.061,-2.6784,-1.8395;-1.7797,-1.7621,-.6526;-1.3458,-1.8619,.2355;-.2038,.9261,2.1228;-.8457,.2639,-1.9112;-1.2431,-.524,-1.3894;-1.2559,1.1462,-1.5502;1.6045,.3431,-1.2236;2.0515,-.5159,-1.3895;2.0739,1.0775,-1.6788;-1.0229,.5856,2.5622;-.9469,.8302,3.4929;.1526,.2894,-1.6801;-4.3511,-.9457,-.0292;-4.8379,-1.5047,.591;-4.9582,-.7955,-.766;2.4428,2.775,-2.149;1.8071,3.1892,-1.5278;2.0903,2.957,-3.029;-1.7959,2.4349,-1.0087;-2.3184,2.1433,-.2207;-1.016,2.9209,-.6636;2.1613,-2.2679,1.3723;2.4969,-3.103,1.722;2.2853,-2.3183,.3967;-.0566,-3.2572,-2.2679;-.7498,-2.8146,-1.7374;-.1494,-4.1973,-2.0689;-.6045,-2.0397,1.7586;.3654,-2.1195,1.6414;-2.4799,1.1111,1.6583;-.7464,-1.1496,2.1438;-3.6205,.6079,.7265;-2.7283,-1.5853,-.4743; 0.2773545 0.2561711 0.2145577 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= 522 522 522 522 522 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= 1.33D-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= 524 523 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 7.58261400e-01 -2.07942991e+00 -2.74524416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.000894343 0.000627252 0.002553211 -0.000185492 0.000095200 0.000497583 -0.000014701 0.000184844 -0.000089710 -0.001530820 0.002516123 -0.001277290 -0.001101490 -0.003126073 -0.001136277 0.000666071 -0.002161663 0.002220826 0.003107541 0.000577743 -0.002778486 0.002545988 0.000121919 0.001905676 -0.003457329 0.000638843 -0.000947684 0.001492009 0.000438042 0.001346939 -0.000408514 0.001869820 -0.001175578 0.000652165 -0.000501487 0.000335077 0.000401721 0.000494691 -0.002546423 -0.001928470 -0.000268549 -0.001667168 -0.000745523 0.000894815 0.000266444 0.001152795 0.000406522 -0.000792297 -0.000844987 0.001188865 -0.000238025 0.000956823 0.001227883 -0.000117737 -0.001288070 -0.000000532 -0.002499195 0.000851872 -0.000829365 -0.001089430 0.000131334 -0.000186701 -0.000343067 -0.000565017 -0.000593048 -0.000373329 -0.001853727 0.000699888 0.001059159 0.000855870 -0.002517116 0.001188045 -0.000583563 0.000185922 0.001094131 0.002930233 -0.000302575 -0.000715122 -0.001830714 -0.002726085 0.000744951 -0.001085791 0.003097856 0.001209294 0.001316364 -0.000604762 -0.001902968 0.000171832 -0.001722091 0.003668956 -0.000306026 0.003502667 -0.000524682 0.000918432 0.001514065 0.002405880 0.000229855 0.000233427 0.000348755 0.002387463 -0.000256998 -0.000583518 0.001187056 -0.000611358 0.002419726 -0.000959608 -0.002203315 -0.001672968 -0.000340697 0.001990012 -0.000739089 0.000467509 0.001811762 -0.001027695 0.000639870 -0.000144301 0.004345624 -0.002632101 -0.001596465 -0.001551862 -0.002183321 -0.001185828 -0.000092673 0.001425052 -0.000826924 -0.002550856 0.000734236 -0.002217571 -0.001580309 0.001608722 -0.000259273 0.002090761 -0.003872824 0.000564513 -0.000447521 -0.000006369 -0.000040594 0.000759921 0.004345624 0.001536912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67153709461 -1147.67153752458 -0.000000429962 -1147.67153752127 0.000000003309 -1147.67153753141 -0.000000010143 -1147.67153753157 -0.000000000161 -1147.67153753 5 1.143720217442e+03 -5.637253606939e+03 1.874021558783e+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) PT41985.500S Tue Nov 5 15:34:10 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 -0.747514 0.447805 0.438732 -0.706493 0.363611 -0.725674 0.313493 0.346815 0.413828 -0.810508 0.389514 -0.772996 0.350400 -0.818040 0.436748 0.434655 -0.717215 0.483883 0.507305 -0.880192 0.455194 0.459524 -0.761981 0.336961 0.498486 -0.633731 0.321815 0.325386 -0.673545 0.374972 0.309281 -0.799444 0.436563 0.400793 -0.744710 0.335312 0.421785 -0.699427 0.387956 0.317044 -0.785197 0.397313 0.377238 0.391738 0.379372 0.423146 1.00000 -19.16758 -19.14790 -19.13496 -19.13487 -19.13371 -19.13368 -19.12993 -19.12989 -19.12868 -19.12755 -19.12534 -19.12489 -19.12227 -19.11562 -19.11528 -1.07378 -1.03693 -1.03434 -1.02984 -1.02562 -1.02257 -1.02175 -1.01862 -1.01513 -1.01101 -1.00859 -1.00609 -0.99922 -0.99812 -0.99420 -0.57183 -0.56700 -0.56005 -0.55080 -0.54859 -0.54617 -0.54224 -0.54070 -0.53959 -0.53693 -0.53463 -0.53204 -0.53122 -0.52885 -0.52656 -0.52253 -0.44731 -0.44320 -0.43394 -0.43347 -0.42955 -0.41780 -0.40994 -0.40457 -0.40376 -0.40026 -0.39596 -0.38939 -0.38237 -0.38149 -0.37182 -0.34289 -0.34180 -0.33502 -0.33402 -0.33284 -0.33071 -0.32976 -0.32939 -0.32807 -0.32612 -0.32363 -0.32212 -0.31869 -0.31721 -0.00419 0.02095 0.02451 0.03400 0.05006 0.06281 0.06584 0.06648 0.07394 0.08877 0.09538 0.09982 0.10894 0.11160 0.11413 0.11781 0.12242 0.12479 0.13080 0.13712 0.13970 0.14063 0.14724 0.15233 0.15848 0.15882 0.16438 0.16571 0.16832 0.17557 0.17768 0.17880 0.18418 0.18970 0.19278 0.19498 0.19789 0.21032 0.21135 0.21589 0.22068 0.22238 0.22447 0.22847 0.23063 0.23673 0.23882 0.24555 0.24791 0.24976 0.25915 0.26268 0.26370 0.26767 0.26882 0.27238 0.27468 0.27750 0.28616 0.28901 0.29013 0.29258 0.29571 0.29865 0.30161 0.30857 0.31236 0.31416 0.31634 0.32101 0.32682 0.33176 0.34004 0.34717 0.36454 0.37249 0.38918 0.39669 0.40976 0.42274 0.43402 0.43847 0.44274 0.45484 0.45594 0.46625 0.48318 0.48943 0.49381 0.49785 0.50889 0.51401 0.51888 0.53166 0.53322 0.53690 0.55372 0.56529 0.57136 0.57418 0.57959 0.58170 0.58780 0.59035 0.60231 0.60789 0.61795 0.62342 0.62999 0.63608 0.64269 0.65709 0.66095 0.66908 0.67347 0.68011 0.69404 0.70141 0.70569 0.71185 0.71724 0.72901 0.94344 0.94594 0.95680 0.96179 0.97217 0.97586 0.98124 0.98751 0.99405 1.00013 1.00121 1.00476 1.01270 1.01536 1.03079 1.03147 1.03871 1.04060 1.05433 1.05627 1.05948 1.06333 1.07186 1.07843 1.08094 1.08825 1.08951 1.09627 1.10144 1.10800 1.11360 1.11758 1.12284 1.12731 1.13191 1.13768 1.14257 1.14661 1.16182 1.16317 1.17559 1.18692 1.18960 1.20613 1.21446 1.22811 1.23478 1.24477 1.25034 1.25404 1.27075 1.28270 1.28507 1.28924 1.29887 1.30623 1.30997 1.32090 1.33136 1.33621 1.34343 1.34428 1.35151 1.35815 1.36260 1.36923 1.37596 1.38235 1.38915 1.38979 1.39462 1.41614 1.42069 1.42595 1.44036 1.45284 1.46160 1.46885 1.47963 1.48291 1.49656 1.50748 1.51632 1.52233 1.53391 1.54075 1.55712 1.56923 1.57097 1.57956 1.58908 1.59293 1.60131 1.60872 1.62033 1.62695 1.63549 1.64140 1.65289 1.65784 1.67803 1.68483 1.69535 1.70556 1.70819 1.71436 1.72251 1.73715 1.74557 1.75294 1.77475 1.78303 1.78943 1.80835 1.81221 1.82717 1.83446 1.84386 1.86424 1.91544 1.96724 1.97404 2.02123 2.02315 2.02530 2.03855 2.04255 2.04590 2.05808 2.09591 2.16855 2.21243 2.22460 2.24739 2.25692 2.26421 2.27901 2.29421 2.29687 2.30669 2.31526 2.33804 2.34828 2.34994 2.36588 2.38189 2.38709 2.40543 2.41696 2.43702 2.46736 2.49067 2.51833 2.56241 2.56784 2.57205 2.57719 2.58173 2.59038 2.59759 2.60225 2.62558 2.68795 2.69177 2.70151 2.71280 2.71846 2.72159 2.72315 2.74475 2.74936 2.77189 2.78312 2.78899 2.80858 2.81356 2.84604 2.85164 2.85603 2.86746 2.89648 2.91628 2.92036 2.97289 3.07494 3.08230 3.08398 3.08649 3.08958 3.09272 3.09934 3.10808 3.11162 3.11341 3.11765 3.12047 3.12743 3.13172 3.14234 3.14517 3.14674 3.15511 3.16158 3.16659 3.17085 3.17369 3.17894 3.18242 3.18818 3.19922 3.20153 3.22250 3.28389 3.28902 3.29524 3.30328 3.30378 3.30869 3.31043 3.31466 3.31745 3.31895 3.33083 3.33336 3.34474 3.34500 3.35968 3.37350 3.52094 3.68089 3.68604 3.69503 3.70112 3.70894 3.71670 3.72220 3.72447 3.73234 3.73440 3.75072 3.76457 3.77208 3.78568 3.88724 3.89276 3.90133 3.90579 3.91515 3.92038 3.92456 3.92951 3.93300 3.94104 3.94869 3.95631 3.96706 3.98514 3.99807 4.01824 4.98988 4.99970 5.00922 5.01515 5.02071 5.02951 5.03909 5.04597 5.05575 5.06392 5.07548 5.07953 5.09154 5.14964 5.20162 5.37071 5.38354 5.38984 5.39746 5.40763 5.42963 5.44227 5.45325 5.47160 5.47236 5.48786 5.50872 5.51479 5.55172 5.60329 5.63988 5.65796 5.66035 5.66304 5.67020 5.67696 5.68952 5.70721 5.72058 5.72689 5.74228 5.76286 5.77263 5.78117 5.78639 49.86249 49.87365 49.87976 49.88877 49.89854 49.90393 49.91591 49.91898 49.92565 49.93044 49.94577 49.95655 49.96717 49.98293 49.98888 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 -0.766877 0.443806 0.423123 -0.704072 0.359605 -0.737655 0.318230 0.348385 0.415194 -0.794080 0.385614 -0.759123 0.352843 -0.830969 0.433468 0.414527 -0.688017 0.485017 0.507783 -0.844043 0.445297 0.440479 -0.743780 0.338117 0.498818 -0.647414 0.327782 0.326348 -0.701197 0.387537 0.313020 -0.797546 0.420784 0.402003 -0.739085 0.334482 0.418221 -0.723148 0.399439 0.325353 -0.780086 0.395129 0.375208 0.382652 0.399424 0.439404 1.00000 6.88785238e-01 -2.14124817e+00 -4.92403686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7507 -5.4425 -1.2516 5.8525 -49.7854 -62.0131 -95.3106 3.3234 -1.7756 7.0825 19.2509 7.0233 -26.2742 3.3234 -1.7756 7.0825 -107.9917 -40.9942 1.9010 73.5997 -163.5391 -17.7984 11.2887 24.2804 -13.8794 6.0755 -1502.1274 -1650.6698 -1632.5305 213.9967 185.8216 -59.7711 160.7978 -198.8540 -51.2274 -823.5151 -730.4837 -629.3134 32.9924 11.6265 -19.7935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6715375 6.985E-9 1.797E-5 10.9922628,-19.8448153,8.8525525,0.7852397,-4.7274155,4.7909708 C01 [X(H31O15)] -1.3853854 -0.365596 -1.8024642 -0.000011181 -0.000005528 -0.000011591 -0.000007766 0.000009240 0.000018824 0.000020158 -0.000023444 -0.000003685 0.000011876 -0.000021809 -0.000012011 -0.000000344 0.000024908 0.000002629 0.000008855 0.000020128 -0.000026105 -0.000029053 -0.000005146 0.000012014 -0.000023148 0.000009935 -0.000019185 0.000033416 0.000000068 0.000014291 -0.000004668 0.000016168 -0.000042351 0.000028790 -0.000021330 0.000016064 -0.000026020 0.000008581 -0.000028234 -0.000005465 0.000004076 0.000026190 0.000021726 -0.000022219 -0.000009949 -0.000007488 0.000012771 0.000009471 -0.000018766 -0.000020768 0.000013387 0.000027332 -0.000048473 0.000025700 0.000007774 0.000009510 0.000012293 -0.000016029 0.000017857 -0.000026385 -0.000005250 0.000016848 -0.000018291 0.000016208 -0.000003865 0.000048425 -0.000023124 0.000001029 -0.000001890 0.000040596 -0.000003317 -0.000011118 0.000000289 0.000021510 -0.000013879 -0.000019903 0.000020773 -0.000002345 -0.000008886 -0.000008322 0.000018218 0.000015980 0.000017185 -0.000005195 0.000007432 -0.000033172 -0.000004595 -0.000024791 0.000023408 0.000014618 0.000009351 0.000011134 -0.000015879 0.000005809 -0.000021512 0.000000215 0.000002755 -0.000034208 -0.000011103 0.000009719 0.000004930 -0.000005057 -0.000029258 0.000018481 0.000014396 -0.000032246 0.000001334 -0.000020138 0.000014439 0.000020998 0.000008599 -0.000001083 -0.000022189 0.000008747 -0.000017174 -0.000018034 0.000000719 -0.000016500 -0.000004246 -0.000012010 0.000012840 0.000004588 0.000022154 0.000035454 0.000009616 -0.000005214 -0.000000012 -0.000006798 0.000029523 -0.000005275 0.000026166 0.000010040 -0.000017902 0.000002123 -0.000019109 0.000022519 -0.000007310 0.000001161 -0.000001984 -0.000001673 -0.000002355 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:-.5454,-.0405,3.6464;2.3033,-1.694,-.4404;-1.5621,.46,-3.1068;3.1739,1.27,1.3073;2.9662,.3718,.9686;2.3121,-2.999,-1.679;2.9251,-2.7906,-2.3948;3.9581,1.1741,1.862;1.4196,-2.7961,-2.0367;2.0535,-.9491,.1507;1.5879,-.3218,-.4458;-.6923,.133,-3.4436;-.6771,.3175,-4.3909;-2.5505,.2873,.3177;-2.2127,-.6402,.2045;1.0084,-1.6454,1.3239;-.6352,1.9844,.2074;-1.394,1.2998,.2879;-.1087,2.0082,1.1015;.9811,.9835,-1.4862;.5306,.7804,-2.3353;1.7517,1.577,-1.6302;.3431,-2.0375,1.9433;.753,-2.8329,2.3053;.0089,1.62,-.5018;-3.2859,.3877,2.9853;-3.8972,-.2979,3.2857;-3.6566,1.2188,3.3108;3.2236,2.5216,-1.2059;3.2963,2.1832,-.2885;2.9999,3.456,-1.113;.6974,2.0203,2.3647;.308,1.2736,2.8839;1.6,1.738,2.1017;-.2823,-2.3879,-2.4366;-.6835,-3.0446,-3.0199;-.4303,-1.5177,-2.8732;-3.0296,1.0167,-2.3379;-2.9847,.7811,-1.389;-3.7912,.533,-2.6813;-1.6404,-2.2324,.0092;-1.1606,-2.3039,-.8426;-.2561,-.7912,3.0851;-.9471,-2.2711,.701;-1.4908,.0877,3.4393;-2.9298,.3309,1.2216; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF238 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:-.5454,-.0405,3.6464;2.3033,-1.694,-.4404;-1.5621,.46,-3.1068;3.1739,1.27,1.3073;2.9662,.3718,.9686;2.3121,-2.999,-1.679;2.9251,-2.7906,-2.3948;3.9581,1.1741,1.862;1.4196,-2.7961,-2.0367;2.0535,-.9491,.1507;1.5879,-.3218,-.4458;-.6923,.133,-3.4436;-.6771,.3175,-4.3909;-2.5505,.2873,.3177;-2.2127,-.6402,.2045;1.0084,-1.6454,1.3239;-.6352,1.9844,.2074;-1.394,1.2998,.2879;-.1087,2.0082,1.1015;.9811,.9835,-1.4862;.5305,.7804,-2.3353;1.7517,1.577,-1.6302;.3431,-2.0375,1.9433;.753,-2.8329,2.3053;.0089,1.62,-.5018;-3.2859,.3877,2.9853;-3.8972,-.2979,3.2857;-3.6566,1.2188,3.3108;3.2236,2.5216,-1.2059;3.2963,2.1832,-.2885;2.9999,3.456,-1.113;.6974,2.0203,2.3647;.308,1.2736,2.8839;1.6,1.738,2.1017;-.2823,-2.3879,-2.4366;-.6835,-3.0446,-3.0199;-.4303,-1.5177,-2.8732;-3.0296,1.0167,-2.3379;-2.9847,.7811,-1.389;-3.7912,.533,-2.6813;-1.6404,-2.2324,.0092;-1.1606,-2.3039,-.8426;-.2561,-.7912,3.0851;-.9471,-2.2711,.701;-1.4908,.0877,3.4394;-2.9298,.3309,1.2216; Optimization 14H2OH3O CONF238 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/CONF238/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 R53 1 1 1 2 2 3 3 4 4 4 4 5 6 6 9 10 10 11 12 12 12 14 14 14 14 15 16 17 17 17 19 20 20 20 22 23 23 23 26 26 26 26 29 29 32 32 35 35 35 38 38 41 41 33 43 45 6 10 12 38 5 8 30 34 10 7 9 35 11 16 20 13 21 37 15 18 39 46 41 23 18 19 25 32 21 22 25 29 24 43 44 27 28 45 46 30 31 33 34 36 37 42 39 40 42 44 1.7425 0.981 0.9763 1.7993 0.9832 0.9885 1.7478 0.9821 0.9654 1.8427 1.824 1.8019 0.9651 0.9827 1.7953 0.9829 1.7185 1.7761 0.9652 1.7728 1.766 0.9935 1.5375 1.829 0.9812 1.7032 0.9899 1.0251 1.0379 1.025 1.4985 0.9824 0.9833 1.5229 1.7996 0.9653 1.7933 1.8062 0.9665 0.9665 1.8757 1.8002 0.9806 0.9653 0.9894 0.9816 0.9656 0.9848 1.822 0.9787 0.9654 0.9802 0.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 33 33 43 5 5 5 8 8 30 4 2 2 7 2 2 2 5 5 11 3 3 3 13 13 21 15 15 15 18 18 39 18 18 19 11 11 11 21 21 22 12 20 16 16 16 24 24 43 27 27 27 28 28 45 22 22 30 4 19 19 33 9 9 9 36 36 37 3 3 39 15 15 42 1 1 1 4 4 4 4 4 4 5 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 30 34 30 34 34 10 7 9 9 5 11 16 11 16 16 13 21 37 21 37 37 18 39 46 39 46 46 19 25 25 21 22 25 22 25 25 20 29 24 43 44 43 44 44 28 45 46 45 46 46 30 31 31 29 33 34 34 36 37 42 37 42 42 39 40 40 42 44 44 100.5068 106.404 105.351 106.2069 99.707 101.677 119.53 118.4355 107.8993 159.0769 110.9147 95.5283 105.2085 134.3959 103.8312 104.9482 92.7226 107.1692 112.6304 106.5598 105.8508 109.2538 122.201 119.562 92.1258 110.9035 103.0857 106.1354 89.0053 106.2226 139.1005 108.8575 106.3765 106.5831 120.7346 105.1663 98.4304 110.95 110.6298 110.0424 158.7694 157.4085 106.0007 110.3485 95.7931 118.408 117.0429 106.8062 105.2316 114.6269 114.0331 115.0295 115.652 92.4536 95.7429 109.9553 105.137 167.5214 102.9822 105.4554 106.587 111.9524 116.2384 105.8164 105.7074 111.0768 105.9418 108.1437 110.2634 105.1021 109.4056 101.1639 105.3213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A108 A109 6 12 6 10 14 10 14 17 17 1 4 12 14 35 1 23 1 14 6 12 6 10 14 10 14 17 17 1 4 12 14 35 1 23 1 14 2 3 9 11 15 16 18 19 25 33 34 37 39 42 43 44 45 46 2 3 9 11 15 16 18 19 25 33 34 37 39 42 43 44 45 46 10 38 35 20 41 23 17 32 20 32 32 35 38 41 23 41 26 26 10 38 35 20 41 23 17 32 20 32 32 35 38 41 23 41 26 26 3 1 1 1 1 3 1 2 3 2 3 1 6 4 4 6 3 4 3 1 1 1 1 3 1 2 3 2 3 1 6 4 4 6 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.823 171.8164 182.1843 180.1459 175.1266 183.4309 178.0715 181.1697 178.8649 170.6198 172.5191 169.7392 179.5184 174.7816 180.807 178.142 168.9505 174.0858 179.7377 182.2946 170.352 179.8029 179.1694 179.3326 178.9011 184.6284 172.6339 184.3003 180.4469 184.8961 178.4463 182.8199 189.828 181.6675 182.759 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 D136 D137 D138 33 33 33 45 45 45 33 33 33 43 43 43 43 43 45 45 5 5 8 8 30 30 7 7 7 9 9 9 2 2 2 7 7 7 2 2 2 5 5 5 16 16 16 2 2 2 5 5 5 11 11 11 3 3 3 13 13 13 21 21 21 13 13 21 21 37 37 8 30 34 5 8 34 4 4 4 3 13 37 15 15 39 39 46 46 15 15 15 18 18 18 39 39 39 15 15 18 18 46 46 18 18 39 39 46 46 18 18 18 19 19 19 18 18 25 25 11 22 25 11 21 25 20 20 16 16 24 24 43 43 22 31 9 9 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 23 23 23 23 23 23 29 29 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 32 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 5 5 5 30 30 30 10 10 10 21 21 21 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 41 41 20 20 20 20 20 20 32 32 32 32 21 21 21 22 22 22 29 29 41 41 41 41 41 41 30 30 41 41 41 41 41 41 16 24 44 16 24 44 27 28 46 27 28 46 19 34 19 34 19 33 19 33 19 33 5 11 16 5 11 16 36 37 42 36 37 42 21 22 25 21 22 25 21 22 25 24 43 44 24 43 44 24 43 44 9 36 42 9 36 42 9 36 42 39 40 39 40 39 40 10 10 10 29 29 29 2 11 16 20 20 20 19 25 19 25 19 25 27 28 45 27 28 45 27 28 45 3 40 3 40 3 40 42 44 42 44 42 44 11 21 22 11 21 22 33 34 33 34 12 12 12 29 29 29 30 31 15 42 15 42 15 42 4 4 15 44 15 44 15 44 5.337 127.0973 -96.8023 114.5809 -123.6588 12.4417 175.9467 -61.3453 58.1358 70.363 -166.929 -47.4479 68.6138 -41.0142 -40.1446 -149.7726 -62.9533 44.5082 -179.9936 -72.5321 40.214 147.6755 -34.8608 68.6795 -176.4192 -141.4905 -37.9501 76.9511 -168.9584 67.0132 -48.6925 78.1482 -45.8802 -161.5859 28.1172 -96.9453 150.2083 163.7336 38.6711 -74.1753 -88.361 146.5764 33.73 50.3957 -178.3775 -69.2563 -97.7027 33.5241 142.6453 161.8654 -66.9077 42.2134 -144.6757 87.4019 -30.4701 91.264 -36.6584 -154.5303 -37.9195 -165.8419 76.2861 178.797 64.8937 -49.4265 -163.3298 46.888 -67.0153 171.0968 -64.1215 46.5955 28.4027 143.3847 -77.3227 139.1472 26.7195 -87.9812 52.1108 174.0451 -58.5946 -77.9912 36.9465 178.8998 -66.1625 37.6581 152.5957 -53.8104 -179.4437 63.0276 -168.7631 65.6037 -51.9251 86.1969 -39.4363 -156.9651 -45.9228 70.594 64.701 -178.7822 177.1918 -66.2914 -58.7458 52.0933 35.2719 146.111 -173.7517 -62.9125 -70.8917 55.8746 -179.9698 43.8775 170.6439 -65.2006 6.4786 117.8273 -107.4618 3.8868 62.6772 -173.7112 -51.2822 -42.5045 -174.6308 62.5998 6.6649 -101.7397 -85.4098 26.3881 163.3072 -84.8949 26.8834 138.6813 14.6521 127.1433 117.2932 9.5138 -120.6631 131.5575 -6.5369 -114.3163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00039 0.00048 0.00049 0.00054 0.00064 0.00066 0.00095 0.00098 0.00107 0.00132 0.00156 0.00177 0.00182 0.00219 0.00230 0.00253 0.00267 0.00285 0.00293 0.00305 0.00330 0.00346 0.00384 0.00402 0.00421 0.00437 0.00455 0.00478 0.00519 0.00534 0.00542 0.00578 0.00593 0.00617 0.00623 0.00648 0.00706 0.00743 0.00767 0.00771 0.00822 0.00849 0.00856 0.00873 0.00931 0.00966 0.00997 0.01013 0.01022 0.01070 0.01095 0.01106 0.01118 0.01161 0.01180 0.01197 0.01219 0.01248 0.01275 0.01292 0.01334 0.01341 0.01356 0.01387 0.01418 0.01462 0.01495 0.01532 0.01550 0.01597 0.01641 0.01667 0.01693 0.01775 0.01820 0.01857 0.02037 0.02046 0.02094 0.02168 0.02326 0.02399 0.02431 0.03187 0.03641 0.03923 0.04104 0.04260 0.04435 0.04587 0.04759 0.04793 0.04904 0.05162 0.05205 0.05319 0.05376 0.05613 0.05836 0.07992 0.26634 0.27774 0.28015 0.34184 0.34672 0.36760 0.37865 0.40244 0.41505 0.41795 0.42313 0.43152 0.43940 0.44321 0.44544 0.44652 0.45341 0.45524 0.45619 0.45953 0.46701 0.46913 0.52174 0.52482 0.52494 0.52622 0.52630 0.52649 0.52675 0.52683 0.52690 Angle between quadratic step and forces= 80.11 degrees. 1 2 3 0.00232813 0.00000405 0.00000000 0.00000301 0.00000125 0.00000125 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 R53 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 A108 A109 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 D136 D137 D138 3.29284 1.85384 1.84494 3.40009 1.85796 1.86790 3.30278 1.85589 1.82433 3.48211 3.44695 3.40513 1.82383 1.85702 3.39265 1.85745 3.24759 3.35628 1.82388 3.35018 3.33726 1.87753 2.90539 3.45626 1.85417 3.21861 1.87073 1.93723 1.96127 1.93698 2.83170 1.85656 1.85814 2.87788 3.40082 1.82412 3.38879 3.41330 1.82638 1.82639 3.54462 3.40191 1.85307 1.82413 1.86963 1.85496 1.82470 1.86097 3.44300 1.84950 1.82427 1.85224 1.85231 1.75417 1.85710 1.83872 1.85366 1.74022 1.77460 2.08619 2.06709 1.88320 2.77642 1.93583 1.66728 1.83623 2.34565 1.81220 1.83169 1.61831 1.87046 1.96577 1.85982 1.84745 1.90684 2.13281 2.08675 1.60790 1.93563 1.79918 1.85241 1.55344 1.85393 2.42776 1.89992 1.85662 1.86023 2.10722 1.83550 1.71793 1.93644 1.93085 1.92060 2.77105 2.74730 1.85006 1.92594 1.67190 2.06661 2.04278 1.86412 1.83664 2.00062 1.99025 2.00764 2.01851 1.61362 1.67103 1.91908 1.83499 2.92380 1.79738 1.84054 1.86029 1.95394 2.02874 1.84685 1.84494 1.93866 1.84903 1.88746 1.92446 1.83438 1.90949 1.76564 1.83820 2.89537 3.03378 2.99876 3.17972 3.14414 3.05653 3.20147 3.10793 3.16201 3.12178 2.97788 3.01103 2.96251 3.13319 3.05051 3.15568 3.10916 2.94874 3.03837 3.13701 3.18164 2.97320 3.13815 3.12710 3.12994 3.12241 3.22237 3.01303 3.21665 3.14939 3.22705 3.11448 3.19081 3.31312 3.17070 3.18975 0.09315 2.21827 -1.68952 1.99981 -2.15825 0.21715 3.07085 -1.07068 1.01466 1.22807 -2.91346 -0.82812 1.19754 -0.71583 -0.70066 -2.61403 -1.09874 0.77681 -3.14148 -1.26592 0.70187 2.57742 -0.60844 1.19868 -3.07910 -2.46947 -0.66235 1.34305 -2.94888 1.16960 -0.84985 1.36394 -0.80076 -2.82021 0.49074 -1.69201 2.62163 2.85769 0.67494 -1.29460 -1.54219 2.55824 0.58870 0.87957 -3.11327 -1.20875 -1.70523 0.58511 2.48963 2.82508 -1.16776 0.73676 -2.52507 1.52545 -0.53180 1.59286 -0.63981 -2.69706 -0.66182 -2.89449 1.33144 3.12060 1.13261 -0.86266 -2.85064 0.81835 -1.16964 2.98620 -1.11913 0.81324 0.49572 2.50254 -1.34954 2.42858 0.46634 -1.53556 0.90951 3.03766 -1.02267 -1.36120 0.64484 3.12239 -1.15475 0.65726 2.66330 -0.93917 -3.13188 1.10004 -2.94547 1.14500 -0.90626 1.50442 -0.68829 -2.73956 -0.80150 1.23210 1.12925 -3.12034 3.09258 -1.15700 -1.02531 0.90920 0.61561 2.55012 -3.03254 -1.09803 -1.23729 0.97520 -3.14107 0.76581 2.97830 -1.13796 0.11307 2.05647 -1.87556 0.06784 1.09392 -3.03183 -0.89504 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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) -0.0488709245 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.248895 0.000000 6.847653 5.166396 0.000000 4.584890 3.549311 6.524586 0.000000 4.435260 2.586982 6.092859 0.982093 0.000000 6.728889 1.799252 5.386412 5.280643 4.335955 0.000000 7.490148 2.325632 5.586453 5.500485 4.616800 0.965127 0.000000 4.994035 4.033078 7.461419 0.965396 1.557479 5.715201 5.908156 0.000000 6.614486 2.131588 4.542935 5.549112 4.632446 0.982694 1.547502 6.116096 0.000000 4.449672 0.983192 5.066584 2.741774 1.801916 2.759862 3.260358 3.326300 2.932197 0.000000 4.623399 1.547533 4.197060 2.849953 2.093154 3.035277 3.417806 3.630643 2.946432 0.982919 0.000000 7.093671 4.618563 0.988453 6.229875 5.736693 4.685045 4.767863 7.131655 3.875436 4.650779 3.793856 0.000000 8.046306 5.341848 1.566008 6.943070 6.480792 5.223853 5.159457 7.830572 4.430880 5.448530 4.593768 0.965156 0.000000 3.899782 5.297194 3.568504 5.891824 5.555646 6.199357 6.842000 6.747878 5.550871 4.770110 4.252138 4.198165 5.067680 0.000000 3.871252 4.682001 3.549418 5.820670 5.331921 5.439279 6.146309 6.642170 4.781663 4.277757 3.868989 4.027169 4.938860 0.993546 0.000000 3.222444 2.189009 5.538202 3.631687 2.833472 3.542474 4.337409 4.115856 3.575782 1.718549 2.284621 5.365083 6.273123 4.172985 3.555174 0.000000 3.991856 4.752415 3.763953 4.028501 4.018678 6.089328 6.499794 4.949001 5.666691 3.979705 3.269167 4.094071 4.891294 2.561459 3.062231 4.138082 0.000000 3.714341 4.812842 3.501069 4.680284 4.509504 6.006972 6.525481 5.580189 5.485990 4.118467 3.472678 3.972152 4.834194 1.537465 2.107361 3.939449 1.025138 0.000000 3.296130 4.679935 4.713764 3.370793 3.485718 6.218038 6.667524 4.220521 5.938449 3.784840 3.271307 4.951314 5.774760 3.088481 3.499405 3.827085 1.037860 1.678044 0.000000 5.451767 3.164022 3.060795 3.562848 3.215719 4.203469 4.341439 4.484378 3.844545 2.750363 1.776068 2.712047 3.410326 4.026281 3.961676 3.848149 2.546061 2.981288 2.988930 0.000000 6.132857 3.585553 2.253277 4.527166 4.124942 4.229507 4.299901 5.433304 3.697424 3.389826 2.429636 1.772839 2.428602 4.095683 3.999242 4.416157 3.045316 3.294609 3.705084 0.982450 0.000000 5.977898 3.524125 3.795986 3.278075 3.111484 4.610452 4.586595 4.150473 4.404468 3.105481 2.243893 3.368500 3.886720 4.895601 4.898825 4.434302 3.039746 3.694725 3.333041 0.983287 1.619529 0.000000 2.770902 3.105204 5.947359 4.399653 3.692614 4.233504 5.104145 4.836237 4.192164 2.706169 3.193859 5.899300 6.834330 4.052182 3.392374 0.989948 4.488430 4.110409 4.156980 4.614581 5.126574 5.274308 0.000000 3.358843 3.352532 6.744947 4.867293 4.117714 4.281733 5.177873 5.150314 4.392986 3.143623 3.817238 6.628383 7.537155 4.959773 4.244639 1.561595 5.434602 5.075333 5.062441 5.384440 5.885628 5.994409 0.965283 0.000000 4.502393 4.031195 3.255773 3.662236 3.530628 5.293920 5.616061 4.624114 4.883385 3.347583 2.503349 3.370086 4.158390 2.999729 3.246954 3.872298 1.025008 1.641364 1.653794 1.522909 2.082967 2.076657 4.412119 5.316140 0.000000 2.851438 6.878076 6.331725 6.732171 6.569294 8.035109 8.810345 7.372608 7.582736 6.191209 6.002457 6.937071 7.824242 2.768923 3.152975 5.033356 4.158430 3.418716 4.033562 6.209349 6.559581 6.935029 4.487382 5.210258 4.953173 0.000000 3.381054 7.367491 6.847756 7.508190 7.274917 8.396451 9.220898 8.117904 7.926985 6.757508 6.634122 7.466021 8.347332 3.311367 3.528286 5.452520 5.032516 4.219764 4.943945 6.943409 7.236283 7.719599 4.775845 5.386263 5.769009 0.966481 0.000000 3.373143 7.620766 6.793234 7.118376 7.075606 8.849466 9.588854 7.751403 8.395339 6.876850 6.632478 7.455739 8.306923 3.324071 3.897383 5.823537 4.398401 3.776773 4.253452 6.676370 7.042884 7.334243 5.335796 6.072178 5.303990 0.966485 1.535900 0.000000 6.656901 4.382271 5.546751 2.808098 3.068618 5.615309 5.451732 3.430424 5.676463 3.905815 3.367199 5.103606 5.497001 6.376045 6.445105 5.354532 4.144403 5.004577 4.085541 2.733698 3.399929 1.799638 6.244985 6.863198 3.412153 8.030761 8.878673 8.332744 0.000000 5.931778 4.005197 5.875081 1.842654 2.229380 5.455022 5.414081 2.465952 5.601000 3.398317 3.036121 5.483348 6.008172 6.176327 6.209941 4.742591 3.967582 4.807368 3.681880 2.869478 3.715705 2.133883 5.613891 6.193316 3.342065 7.567437 8.406989 7.888399 0.980603 0.000000 6.888089 5.240247 5.810640 3.265969 3.721038 6.516183 6.377153 3.869856 6.514538 4.679481 4.087842 5.486971 5.840822 6.549416 6.759119 5.994059 4.137955 5.090911 4.082037 3.213760 3.840643 2.314352 6.824764 7.502240 3.562376 8.106873 9.000612 8.299599 0.965288 1.545222 0.000000 2.726537 4.923761 6.121844 2.795334 3.132713 6.644704 7.124537 3.406028 6.564352 3.944375 3.765224 6.263341 7.101116 4.212143 4.495902 3.823280 2.535869 3.034107 1.498469 3.998047 4.863603 4.155374 4.094933 4.853882 2.974997 4.349342 5.228096 4.527074 4.402531 3.717522 4.410987 0.000000 1.742498 4.882543 6.328374 3.270946 3.398205 6.564465 7.157594 3.791797 6.481527 3.931653 3.907739 6.506887 7.403183 3.966010 4.146788 3.383058 2.925491 3.104317 1.972395 4.431145 5.247188 4.749096 3.442263 4.170876 3.416477 3.702793 4.507202 3.987826 5.175465 4.452136 5.290050 0.989363 0.000000 3.186145 4.328462 6.225835 1.824049 2.239820 6.102475 6.517812 2.436420 6.141377 3.351512 3.276044 6.211396 7.025413 4.744886 4.877695 3.521722 2.940232 3.527846 1.998227 3.718227 4.663428 3.738470 3.982330 4.653175 3.053433 5.145444 5.980499 5.418749 3.767051 2.964551 3.904541 0.981603 1.580146 0.000000 6.525553 3.339498 3.193425 6.272391 5.455752 2.771029 3.232866 7.010592 1.795311 3.771053 3.424970 2.745379 3.360684 4.459588 3.708965 4.044585 5.121834 4.717865 5.645788 3.723725 3.272543 4.528613 4.438201 4.873986 4.460031 6.791367 7.083836 7.578029 6.157079 6.190011 6.832047 6.591260 6.485645 6.415837 0.000000 7.313237 4.171253 3.614129 7.226338 6.395392 3.282366 3.671151 7.948331 2.334872 4.683520 4.381713 3.205705 3.630859 5.072176 4.303063 4.867108 5.975722 5.506383 6.545816 4.620468 4.071044 5.405615 5.167360 5.519623 5.345910 7.390232 7.591644 8.191039 7.038354 7.115421 7.711151 7.520214 7.381407 7.370114 0.965591 0.000000 6.685847 3.663677 2.290641 6.183691 5.465017 3.337857 3.620462 6.994776 2.399214 3.954345 3.375790 1.766000 2.394186 4.235005 3.663206 4.438652 4.668753 4.342754 5.322973 3.189337 2.548329 3.985398 4.905801 5.472369 3.957484 6.790207 7.172142 7.492578 5.696198 5.853624 6.293061 6.420618 6.440573 6.282631 0.984784 1.554680 0.000000 6.565085 6.276026 1.747757 7.199603 6.877380 6.715198 7.068000 8.154272 5.867139 5.991292 5.166531 2.732535 3.199699 2.795273 3.142590 6.066350 3.626060 3.106431 4.619986 4.100250 3.567989 4.865757 6.247498 7.119424 3.601092 5.366334 5.839992 5.686912 6.530564 6.751113 6.618580 6.083687 6.202612 6.454696 4.375920 4.739551 3.669611 0.000000 5.655123 5.915201 2.253414 6.740686 6.413984 6.513836 6.978129 7.676351 5.710863 5.545112 4.797401 3.145946 3.814641 1.828976 2.270492 5.403029 3.084924 2.368823 3.997487 3.972140 3.640411 4.808866 5.488432 6.378032 3.233056 4.402265 4.883620 4.767656 6.450237 6.528989 6.560999 5.402129 5.416815 5.841220 4.294583 4.753075 3.743338 0.978714 0.000000 7.134727 6.864779 2.270521 8.060052 7.681850 7.122560 7.499153 9.005845 6.217024 6.661703 5.887580 3.216310 3.559067 3.254810 3.492246 6.619942 4.517958 3.892401 5.481520 4.940257 4.342659 5.737479 6.714694 7.539606 4.513640 5.690969 6.025526 6.032688 7.438983 7.660374 7.557962 6.915282 6.951513 7.307134 4.572126 4.751010 3.941849 0.965362 1.543414 0.000000 4.385556 4.005630 4.118843 6.093377 5.378071 4.365783 5.189804 6.810371 3.723806 3.913064 3.778842 4.291371 5.175937 2.696755 1.703215 3.014833 4.339554 3.551799 4.639252 4.410251 4.391665 5.357762 2.777255 3.370620 4.221643 4.293004 4.423939 5.184240 6.909093 6.630006 7.426292 5.394358 4.934825 5.535616 2.801865 3.278815 3.206745 4.242063 3.583783 4.417296 0.000000 5.064789 3.540157 3.595449 6.015164 5.241239 3.639075 4.397641 6.753728 2.885433 3.626672 3.411840 3.594875 4.437995 3.161034 2.229577 3.135547 4.446135 3.784042 4.845643 3.975910 3.821142 4.915602 3.176964 3.721661 4.108586 5.139417 5.343720 5.990737 6.529811 6.348591 7.110501 5.695324 5.370441 5.711943 1.821957 2.348877 2.296724 4.093292 3.625340 4.283587 0.980165 0.000000 0.981012 4.449094 6.450690 4.378758 4.026808 5.845207 6.644219 4.808088 5.749742 3.737604 4.010942 6.608233 7.569446 3.753168 3.485596 2.330326 4.016108 3.673138 3.434163 5.057335 5.698189 5.645681 1.793270 2.407205 4.330091 3.252616 3.679925 3.956599 6.441721 5.731245 6.801765 3.054955 2.149909 3.287697 5.748002 6.521615 6.004949 6.353704 5.471307 6.892205 3.668069 4.304962 0.000000 3.716490 3.493016 4.726190 5.467109 4.729775 4.100842 4.984722 6.105632 3.656734 3.324796 3.397249 4.798174 5.718460 3.043551 2.123256 2.145568 4.295400 3.622417 4.379049 4.369661 4.551289 5.246512 1.806239 2.404098 4.183420 4.213890 4.390593 5.131405 6.633322 6.231044 7.188113 4.887536 4.348001 4.952009 3.209409 3.809600 3.689123 4.937706 4.223261 5.233757 0.980201 1.558603 2.889875 0.000000 0.976302 5.711593 6.557145 5.263306 5.103930 7.084324 7.862648 5.775706 6.839104 4.944936 4.973971 6.929295 7.875735 3.302650 3.393444 3.704737 3.843830 3.377943 3.326301 5.583311 6.157281 6.199371 3.180856 3.853652 4.486575 1.875730 2.441989 2.446721 7.051802 6.419013 7.227401 3.110931 2.224934 3.750419 6.489709 7.223930 6.599267 6.050374 5.101499 6.553827 4.143855 4.915624 1.556487 3.654870 0.000000 3.420970 5.852164 4.541180 6.176041 5.901543 6.854140 7.556508 6.968797 6.269868 5.255331 4.859596 5.177822 6.047681 0.981187 1.578512 4.407450 3.004648 2.041912 3.284288 4.801312 4.982697 5.621538 4.103877 4.974614 3.642469 1.800212 2.364746 2.383539 6.968197 6.668951 7.097705 4.161345 3.759645 4.824228 5.271011 5.867712 5.141205 3.626283 2.649672 4.001941 3.114975 3.785838 3.446827 3.312452 2.654852 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:-3.2149,1.4197,1.0865;1.9647,1.0324,1.8434;1.4992,-2.6745,-1.7251;.608,3.6044,-.1917;.8995,2.9672,.4964;3.1644,-.0297,2.6619;4.059,.1588,2.3527;.6374,4.4773,.2197;2.8978,-.8518,2.194;1.2298,1.3855,1.2939;1.335,.9208,.4342;2.3261,-2.2672,-1.3681;3.061,-2.6784,-1.8395;-1.7797,-1.7621,-.6526;-1.3458,-1.8619,.2355;-.2038,.9261,2.1228;-.8457,.2639,-1.9112;-1.2431,-.524,-1.3894;-1.2559,1.1462,-1.5502;1.6045,.3431,-1.2236;2.0515,-.5159,-1.3895;2.0739,1.0775,-1.6788;-1.0229,.5856,2.5622;-.9469,.8302,3.4929;.1526,.2894,-1.6801;-4.3511,-.9457,-.0292;-4.8379,-1.5047,.591;-4.9582,-.7955,-.766;2.4428,2.775,-2.149;1.8071,3.1892,-1.5278;2.0903,2.957,-3.029;-1.7959,2.4349,-1.0087;-2.3184,2.1433,-.2207;-1.016,2.9209,-.6636;2.1613,-2.2679,1.3723;2.4969,-3.103,1.722;2.2853,-2.3183,.3967;-.0566,-3.2572,-2.2679;-.7498,-2.8146,-1.7374;-.1494,-4.1973,-2.0689;-.6045,-2.0397,1.7586;.3654,-2.1195,1.6414;-2.4799,1.1111,1.6583;-.7464,-1.1496,2.1438;-3.6205,.6079,.7265;-2.7283,-1.5853,-.4743; 0.2773545 0.2561711 0.2145577 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= 1.33D-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= 524 523 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67153753149 -1147.67153753 1 1.143720251679e+03 -5.637253570216e+03 1.874021487822e+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= 6.34D+01 1.08D+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= 1.85D+00 1.08D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.92D-02 1.00D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.23D-05 3.96D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.26D-08 1.47D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.56D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.47D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.777 0.007 166.723 -0.801 0.352 161.105 156.328 -0.279 154.182 -0.729 0.603 150.698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19094.300S Tue Nov 5 16:14:45 2024 -19.16758 -19.14790 -19.13496 -19.13488 -19.13371 -19.13368 -19.12993 -19.12989 -19.12868 -19.12755 -19.12534 -19.12489 -19.12227 -19.11562 -19.11529 -1.07378 -1.03693 -1.03434 -1.02984 -1.02562 -1.02257 -1.02175 -1.01862 -1.01513 -1.01101 -1.00859 -1.00609 -0.99922 -0.99812 -0.99420 -0.57183 -0.56700 -0.56005 -0.55080 -0.54859 -0.54617 -0.54224 -0.54070 -0.53959 -0.53693 -0.53463 -0.53204 -0.53122 -0.52885 -0.52656 -0.52253 -0.44731 -0.44320 -0.43394 -0.43347 -0.42955 -0.41780 -0.40994 -0.40457 -0.40376 -0.40026 -0.39596 -0.38939 -0.38237 -0.38149 -0.37182 -0.34289 -0.34180 -0.33502 -0.33402 -0.33284 -0.33071 -0.32976 -0.32939 -0.32807 -0.32612 -0.32363 -0.32212 -0.31869 -0.31721 -0.00419 0.02095 0.02451 0.03400 0.05006 0.06281 0.06584 0.06648 0.07394 0.08877 0.09538 0.09982 0.10894 0.11160 0.11413 0.11781 0.12242 0.12479 0.13080 0.13712 0.13970 0.14063 0.14724 0.15233 0.15848 0.15882 0.16438 0.16571 0.16832 0.17557 0.17768 0.17880 0.18418 0.18970 0.19278 0.19498 0.19789 0.21032 0.21135 0.21589 0.22068 0.22238 0.22447 0.22847 0.23063 0.23673 0.23882 0.24555 0.24791 0.24976 0.25915 0.26268 0.26370 0.26767 0.26882 0.27238 0.27468 0.27750 0.28616 0.28901 0.29013 0.29258 0.29571 0.29865 0.30161 0.30857 0.31235 0.31416 0.31634 0.32101 0.32682 0.33176 0.34004 0.34717 0.36454 0.37249 0.38918 0.39669 0.40976 0.42274 0.43402 0.43847 0.44274 0.45484 0.45594 0.46625 0.48318 0.48943 0.49381 0.49785 0.50889 0.51401 0.51888 0.53166 0.53322 0.53690 0.55372 0.56529 0.57136 0.57418 0.57959 0.58170 0.58780 0.59035 0.60231 0.60789 0.61795 0.62342 0.62999 0.63608 0.64269 0.65709 0.66095 0.66908 0.67347 0.68011 0.69404 0.70141 0.70569 0.71185 0.71724 0.72901 0.94344 0.94594 0.95680 0.96179 0.97217 0.97586 0.98124 0.98751 0.99405 1.00013 1.00121 1.00476 1.01270 1.01536 1.03079 1.03147 1.03871 1.04060 1.05433 1.05627 1.05948 1.06333 1.07186 1.07843 1.08094 1.08825 1.08951 1.09627 1.10144 1.10800 1.11360 1.11758 1.12284 1.12731 1.13191 1.13768 1.14257 1.14661 1.16182 1.16317 1.17559 1.18692 1.18960 1.20613 1.21446 1.22811 1.23478 1.24477 1.25034 1.25404 1.27075 1.28270 1.28507 1.28924 1.29887 1.30623 1.30997 1.32090 1.33136 1.33621 1.34343 1.34428 1.35151 1.35815 1.36260 1.36923 1.37596 1.38235 1.38915 1.38979 1.39462 1.41614 1.42069 1.42595 1.44036 1.45284 1.46160 1.46885 1.47963 1.48291 1.49656 1.50748 1.51632 1.52233 1.53391 1.54075 1.55712 1.56923 1.57097 1.57956 1.58908 1.59293 1.60131 1.60872 1.62033 1.62695 1.63549 1.64140 1.65289 1.65784 1.67803 1.68483 1.69535 1.70556 1.70819 1.71436 1.72251 1.73715 1.74557 1.75294 1.77475 1.78303 1.78943 1.80835 1.81221 1.82717 1.83446 1.84386 1.86424 1.91544 1.96724 1.97404 2.02123 2.02315 2.02530 2.03855 2.04255 2.04590 2.05808 2.09591 2.16855 2.21243 2.22460 2.24739 2.25692 2.26421 2.27901 2.29421 2.29687 2.30669 2.31526 2.33804 2.34828 2.34994 2.36588 2.38189 2.38709 2.40543 2.41696 2.43702 2.46736 2.49067 2.51833 2.56241 2.56784 2.57205 2.57719 2.58173 2.59038 2.59759 2.60225 2.62558 2.68795 2.69177 2.70151 2.71280 2.71846 2.72159 2.72315 2.74475 2.74936 2.77189 2.78312 2.78899 2.80858 2.81356 2.84604 2.85164 2.85603 2.86746 2.89648 2.91628 2.92036 2.97289 3.07494 3.08230 3.08398 3.08649 3.08958 3.09272 3.09934 3.10808 3.11162 3.11341 3.11765 3.12047 3.12743 3.13172 3.14234 3.14517 3.14674 3.15511 3.16158 3.16659 3.17085 3.17369 3.17894 3.18242 3.18818 3.19922 3.20153 3.22250 3.28389 3.28902 3.29524 3.30328 3.30378 3.30869 3.31043 3.31466 3.31745 3.31895 3.33083 3.33336 3.34474 3.34500 3.35968 3.37350 3.52094 3.68089 3.68604 3.69503 3.70112 3.70894 3.71670 3.72220 3.72447 3.73234 3.73440 3.75072 3.76457 3.77208 3.78568 3.88724 3.89276 3.90133 3.90579 3.91515 3.92038 3.92456 3.92951 3.93300 3.94104 3.94869 3.95631 3.96705 3.98514 3.99807 4.01824 4.98988 4.99970 5.00922 5.01515 5.02071 5.02951 5.03909 5.04597 5.05575 5.06392 5.07548 5.07953 5.09154 5.14964 5.20162 5.37071 5.38354 5.38984 5.39746 5.40763 5.42963 5.44227 5.45325 5.47160 5.47235 5.48786 5.50872 5.51479 5.55172 5.60329 5.63988 5.65796 5.66035 5.66303 5.67020 5.67696 5.68952 5.70721 5.72058 5.72689 5.74228 5.76286 5.77263 5.78117 5.78639 49.86249 49.87365 49.87976 49.88877 49.89854 49.90393 49.91591 49.91898 49.92565 49.93043 49.94577 49.95655 49.96717 49.98293 49.98888 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 -0.766877 0.443806 0.423123 -0.704071 0.359605 -0.737654 0.318230 0.348385 0.415194 -0.794080 0.385614 -0.759124 0.352843 -0.830970 0.433468 0.414526 -0.688018 0.485017 0.507783 -0.844043 0.445297 0.440480 -0.743780 0.338117 0.498819 -0.647414 0.327782 0.326348 -0.701198 0.387537 0.313020 -0.797546 0.420784 0.402003 -0.739085 0.334483 0.418221 -0.723149 0.399439 0.325353 -0.780087 0.395130 0.375208 0.382653 0.399424 0.439405 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 0.007755 0.003918 -0.004230 0.035340 0.016843 0.041903 0.803601 0.041734 0.008863 0.006715 -0.000640 0.025241 0.013618 0.001644 -0.002304 1.00000 6.88784451e-01 -2.14124837e+00 -4.92402684e-01 1.68777153e+02 7.12641168e-03 1.66723219e+02 -8.01113846e-01 3.51894715e-01 1.61105083e+02 -9.9274 0.0008 0.0011 0.0013 5.5199 11.7477 30.5276 33.0427 43.1071 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 30.3391 32.9432 42.9940 44.1011 45.5745 47.5850 55.8110 59.1577 60.6243 62.1361 69.4758 72.4831 73.7133 78.2482 83.9174 92.9862 119.9535 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF238/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 CONF238 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 1471.8720960560 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) -0.0488709245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.248895 0.000000 6.847653 5.166396 0.000000 4.584890 3.549311 6.524586 0.000000 4.435260 2.586982 6.092859 0.982093 0.000000 6.728889 1.799252 5.386412 5.280643 4.335955 0.000000 7.490148 2.325632 5.586453 5.500485 4.616800 0.965127 0.000000 4.994035 4.033078 7.461419 0.965396 1.557479 5.715201 5.908156 0.000000 6.614486 2.131588 4.542935 5.549112 4.632446 0.982694 1.547502 6.116096 0.000000 4.449672 0.983192 5.066584 2.741774 1.801916 2.759862 3.260358 3.326300 2.932197 0.000000 4.623399 1.547533 4.197060 2.849953 2.093154 3.035277 3.417806 3.630643 2.946432 0.982919 0.000000 7.093671 4.618563 0.988453 6.229875 5.736693 4.685045 4.767863 7.131655 3.875436 4.650779 3.793856 0.000000 8.046306 5.341848 1.566008 6.943070 6.480792 5.223853 5.159457 7.830572 4.430880 5.448530 4.593768 0.965156 0.000000 3.899782 5.297194 3.568504 5.891824 5.555646 6.199357 6.842000 6.747878 5.550871 4.770110 4.252138 4.198165 5.067680 0.000000 3.871252 4.682001 3.549418 5.820670 5.331921 5.439279 6.146309 6.642170 4.781663 4.277757 3.868989 4.027169 4.938860 0.993546 0.000000 3.222444 2.189009 5.538202 3.631687 2.833472 3.542474 4.337409 4.115856 3.575782 1.718549 2.284621 5.365083 6.273123 4.172985 3.555174 0.000000 3.991856 4.752415 3.763953 4.028501 4.018678 6.089328 6.499794 4.949001 5.666691 3.979705 3.269167 4.094071 4.891294 2.561459 3.062231 4.138082 0.000000 3.714341 4.812842 3.501069 4.680284 4.509504 6.006972 6.525481 5.580189 5.485990 4.118467 3.472678 3.972152 4.834194 1.537465 2.107361 3.939449 1.025138 0.000000 3.296130 4.679935 4.713764 3.370793 3.485718 6.218038 6.667524 4.220521 5.938449 3.784840 3.271307 4.951314 5.774760 3.088481 3.499405 3.827085 1.037860 1.678044 0.000000 5.451767 3.164022 3.060795 3.562848 3.215719 4.203469 4.341439 4.484378 3.844545 2.750363 1.776068 2.712047 3.410326 4.026281 3.961676 3.848149 2.546061 2.981288 2.988930 0.000000 6.132857 3.585553 2.253277 4.527166 4.124942 4.229507 4.299901 5.433304 3.697424 3.389826 2.429636 1.772839 2.428602 4.095683 3.999242 4.416157 3.045316 3.294609 3.705084 0.982450 0.000000 5.977898 3.524125 3.795986 3.278075 3.111484 4.610452 4.586595 4.150473 4.404468 3.105481 2.243893 3.368500 3.886720 4.895601 4.898825 4.434302 3.039746 3.694725 3.333041 0.983287 1.619529 0.000000 2.770902 3.105204 5.947359 4.399653 3.692614 4.233504 5.104145 4.836237 4.192164 2.706169 3.193859 5.899300 6.834330 4.052182 3.392374 0.989948 4.488430 4.110409 4.156980 4.614581 5.126574 5.274308 0.000000 3.358843 3.352532 6.744947 4.867293 4.117714 4.281733 5.177873 5.150314 4.392986 3.143623 3.817238 6.628383 7.537155 4.959773 4.244639 1.561595 5.434602 5.075333 5.062441 5.384440 5.885628 5.994409 0.965283 0.000000 4.502393 4.031195 3.255773 3.662236 3.530628 5.293920 5.616061 4.624114 4.883385 3.347583 2.503349 3.370086 4.158390 2.999729 3.246954 3.872298 1.025008 1.641364 1.653794 1.522909 2.082967 2.076657 4.412119 5.316140 0.000000 2.851438 6.878076 6.331725 6.732171 6.569294 8.035109 8.810345 7.372608 7.582736 6.191209 6.002457 6.937071 7.824242 2.768923 3.152975 5.033356 4.158430 3.418716 4.033562 6.209349 6.559581 6.935029 4.487382 5.210258 4.953173 0.000000 3.381054 7.367491 6.847756 7.508190 7.274917 8.396451 9.220898 8.117904 7.926985 6.757508 6.634122 7.466021 8.347332 3.311367 3.528286 5.452520 5.032516 4.219764 4.943945 6.943409 7.236283 7.719599 4.775845 5.386263 5.769009 0.966481 0.000000 3.373143 7.620766 6.793234 7.118376 7.075606 8.849466 9.588854 7.751403 8.395339 6.876850 6.632478 7.455739 8.306923 3.324071 3.897383 5.823537 4.398401 3.776773 4.253452 6.676370 7.042884 7.334243 5.335796 6.072178 5.303990 0.966485 1.535900 0.000000 6.656901 4.382271 5.546751 2.808098 3.068618 5.615309 5.451732 3.430424 5.676463 3.905815 3.367199 5.103606 5.497001 6.376045 6.445105 5.354532 4.144403 5.004577 4.085541 2.733698 3.399929 1.799638 6.244985 6.863198 3.412153 8.030761 8.878673 8.332744 0.000000 5.931778 4.005197 5.875081 1.842654 2.229380 5.455022 5.414081 2.465952 5.601000 3.398317 3.036121 5.483348 6.008172 6.176327 6.209941 4.742591 3.967582 4.807368 3.681880 2.869478 3.715705 2.133883 5.613891 6.193316 3.342065 7.567437 8.406989 7.888399 0.980603 0.000000 6.888089 5.240247 5.810640 3.265969 3.721038 6.516183 6.377153 3.869856 6.514538 4.679481 4.087842 5.486971 5.840822 6.549416 6.759119 5.994059 4.137955 5.090911 4.082037 3.213760 3.840643 2.314352 6.824764 7.502240 3.562376 8.106873 9.000612 8.299599 0.965288 1.545222 0.000000 2.726537 4.923761 6.121844 2.795334 3.132713 6.644704 7.124537 3.406028 6.564352 3.944375 3.765224 6.263341 7.101116 4.212143 4.495902 3.823280 2.535869 3.034107 1.498469 3.998047 4.863603 4.155374 4.094933 4.853882 2.974997 4.349342 5.228096 4.527074 4.402531 3.717522 4.410987 0.000000 1.742498 4.882543 6.328374 3.270946 3.398205 6.564465 7.157594 3.791797 6.481527 3.931653 3.907739 6.506887 7.403183 3.966010 4.146788 3.383058 2.925491 3.104317 1.972395 4.431145 5.247188 4.749096 3.442263 4.170876 3.416477 3.702793 4.507202 3.987826 5.175465 4.452136 5.290050 0.989363 0.000000 3.186145 4.328462 6.225835 1.824049 2.239820 6.102475 6.517812 2.436420 6.141377 3.351512 3.276044 6.211396 7.025413 4.744886 4.877695 3.521722 2.940232 3.527846 1.998227 3.718227 4.663428 3.738470 3.982330 4.653175 3.053433 5.145444 5.980499 5.418749 3.767051 2.964551 3.904541 0.981603 1.580146 0.000000 6.525553 3.339498 3.193425 6.272391 5.455752 2.771029 3.232866 7.010592 1.795311 3.771053 3.424970 2.745379 3.360684 4.459588 3.708965 4.044585 5.121834 4.717865 5.645788 3.723725 3.272543 4.528613 4.438201 4.873986 4.460031 6.791367 7.083836 7.578029 6.157079 6.190011 6.832047 6.591260 6.485645 6.415837 0.000000 7.313237 4.171253 3.614129 7.226338 6.395392 3.282366 3.671151 7.948331 2.334872 4.683520 4.381713 3.205705 3.630859 5.072176 4.303063 4.867108 5.975722 5.506383 6.545816 4.620468 4.071044 5.405615 5.167360 5.519623 5.345910 7.390232 7.591644 8.191039 7.038354 7.115421 7.711151 7.520214 7.381407 7.370114 0.965591 0.000000 6.685847 3.663677 2.290641 6.183691 5.465017 3.337857 3.620462 6.994776 2.399214 3.954345 3.375790 1.766000 2.394186 4.235005 3.663206 4.438652 4.668753 4.342754 5.322973 3.189337 2.548329 3.985398 4.905801 5.472369 3.957484 6.790207 7.172142 7.492578 5.696198 5.853624 6.293061 6.420618 6.440573 6.282631 0.984784 1.554680 0.000000 6.565085 6.276026 1.747757 7.199603 6.877380 6.715198 7.068000 8.154272 5.867139 5.991292 5.166531 2.732535 3.199699 2.795273 3.142590 6.066350 3.626060 3.106431 4.619986 4.100250 3.567989 4.865757 6.247498 7.119424 3.601092 5.366334 5.839992 5.686912 6.530564 6.751113 6.618580 6.083687 6.202612 6.454696 4.375920 4.739551 3.669611 0.000000 5.655123 5.915201 2.253414 6.740686 6.413984 6.513836 6.978129 7.676351 5.710863 5.545112 4.797401 3.145946 3.814641 1.828976 2.270492 5.403029 3.084924 2.368823 3.997487 3.972140 3.640411 4.808866 5.488432 6.378032 3.233056 4.402265 4.883620 4.767656 6.450237 6.528989 6.560999 5.402129 5.416815 5.841220 4.294583 4.753075 3.743338 0.978714 0.000000 7.134727 6.864779 2.270521 8.060052 7.681850 7.122560 7.499153 9.005845 6.217024 6.661703 5.887580 3.216310 3.559067 3.254810 3.492246 6.619942 4.517958 3.892401 5.481520 4.940257 4.342659 5.737479 6.714694 7.539606 4.513640 5.690969 6.025526 6.032688 7.438983 7.660374 7.557962 6.915282 6.951513 7.307134 4.572126 4.751010 3.941849 0.965362 1.543414 0.000000 4.385556 4.005630 4.118843 6.093377 5.378071 4.365783 5.189804 6.810371 3.723806 3.913064 3.778842 4.291371 5.175937 2.696755 1.703215 3.014833 4.339554 3.551799 4.639252 4.410251 4.391665 5.357762 2.777255 3.370620 4.221643 4.293004 4.423939 5.184240 6.909093 6.630006 7.426292 5.394358 4.934825 5.535616 2.801865 3.278815 3.206745 4.242063 3.583783 4.417296 0.000000 5.064789 3.540157 3.595449 6.015164 5.241239 3.639075 4.397641 6.753728 2.885433 3.626672 3.411840 3.594875 4.437995 3.161034 2.229577 3.135547 4.446135 3.784042 4.845643 3.975910 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6.557145 5.263306 5.103930 7.084324 7.862648 5.775706 6.839104 4.944936 4.973971 6.929295 7.875735 3.302650 3.393444 3.704737 3.843830 3.377943 3.326301 5.583311 6.157281 6.199371 3.180856 3.853652 4.486575 1.875730 2.441989 2.446721 7.051802 6.419013 7.227401 3.110931 2.224934 3.750419 6.489709 7.223930 6.599267 6.050374 5.101499 6.553827 4.143855 4.915624 1.556487 3.654870 0.000000 3.420970 5.852164 4.541180 6.176041 5.901543 6.854140 7.556508 6.968797 6.269868 5.255331 4.859596 5.177822 6.047681 0.981187 1.578512 4.407450 3.004648 2.041912 3.284288 4.801312 4.982697 5.621538 4.103877 4.974614 3.642469 1.800212 2.364746 2.383539 6.968197 6.668951 7.097705 4.161345 3.759645 4.824228 5.271011 5.867712 5.141205 3.626283 2.649672 4.001941 3.114975 3.785838 3.446827 3.312452 2.654852 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:-3.2149,1.4197,1.0865;1.9647,1.0324,1.8434;1.4992,-2.6745,-1.7251;.608,3.6044,-.1917;.8995,2.9672,.4964;3.1644,-.0297,2.6619;4.059,.1588,2.3527;.6374,4.4773,.2197;2.8978,-.8518,2.194;1.2298,1.3855,1.2939;1.335,.9208,.4342;2.3261,-2.2672,-1.3681;3.061,-2.6784,-1.8395;-1.7797,-1.7621,-.6526;-1.3458,-1.8619,.2355;-.2038,.9261,2.1228;-.8457,.2639,-1.9112;-1.2431,-.524,-1.3894;-1.2559,1.1462,-1.5502;1.6045,.3431,-1.2236;2.0515,-.5159,-1.3895;2.0739,1.0775,-1.6788;-1.0229,.5856,2.5622;-.9469,.8302,3.4929;.1526,.2894,-1.6801;-4.3511,-.9457,-.0292;-4.8379,-1.5047,.591;-4.9582,-.7955,-.766;2.4428,2.775,-2.149;1.8071,3.1892,-1.5278;2.0903,2.957,-3.029;-1.7959,2.4349,-1.0087;-2.3184,2.1433,-.2207;-1.016,2.9209,-.6636;2.1613,-2.2679,1.3723;2.4969,-3.103,1.722;2.2853,-2.3183,.3967;-.0566,-3.2572,-2.2679;-.7498,-2.8146,-1.7374;-.1494,-4.1973,-2.0689;-.6045,-2.0397,1.7586;.3654,-2.1195,1.6414;-2.4799,1.1111,1.6583;-.7464,-1.1496,2.1438;-3.6205,.6079,.7265;-2.7283,-1.5853,-.4743; 0.2773545 0.2561711 0.2145577 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= 1.33D-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= 524 523 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67153753148 -1147.67153753 1 1.143720202401e+03 -5.637253557636e+03 1.874021524521e+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. PT221.600S Tue Nov 5 16:15:14 2024 -19.16758 -19.14790 -19.13496 -19.13487 -19.13371 -19.13368 -19.12993 -19.12989 -19.12868 -19.12755 -19.12534 -19.12489 -19.12227 -19.11562 -19.11528 -1.07378 -1.03693 -1.03434 -1.02984 -1.02562 -1.02257 -1.02175 -1.01862 -1.01513 -1.01101 -1.00859 -1.00609 -0.99922 -0.99812 -0.99420 -0.57183 -0.56700 -0.56005 -0.55080 -0.54859 -0.54617 -0.54224 -0.54070 -0.53959 -0.53693 -0.53463 -0.53204 -0.53122 -0.52885 -0.52656 -0.52253 -0.44731 -0.44320 -0.43394 -0.43347 -0.42955 -0.41780 -0.40994 -0.40457 -0.40376 -0.40026 -0.39596 -0.38939 -0.38237 -0.38149 -0.37182 -0.34289 -0.34180 -0.33502 -0.33402 -0.33284 -0.33071 -0.32976 -0.32939 -0.32807 -0.32612 -0.32363 -0.32212 -0.31869 -0.31721 -0.00419 0.02095 0.02451 0.03400 0.05006 0.06281 0.06584 0.06648 0.07394 0.08877 0.09538 0.09982 0.10894 0.11160 0.11413 0.11781 0.12242 0.12479 0.13080 0.13712 0.13970 0.14063 0.14724 0.15233 0.15848 0.15882 0.16438 0.16571 0.16832 0.17557 0.17768 0.17880 0.18418 0.18970 0.19278 0.19498 0.19789 0.21032 0.21135 0.21589 0.22068 0.22238 0.22447 0.22847 0.23063 0.23673 0.23882 0.24555 0.24791 0.24976 0.25915 0.26268 0.26370 0.26767 0.26882 0.27238 0.27468 0.27750 0.28616 0.28901 0.29013 0.29258 0.29571 0.29865 0.30161 0.30857 0.31236 0.31416 0.31634 0.32101 0.32682 0.33176 0.34004 0.34717 0.36454 0.37249 0.38918 0.39669 0.40976 0.42274 0.43402 0.43847 0.44274 0.45484 0.45594 0.46625 0.48318 0.48943 0.49381 0.49785 0.50889 0.51401 0.51888 0.53166 0.53322 0.53690 0.55372 0.56529 0.57136 0.57418 0.57959 0.58170 0.58780 0.59035 0.60231 0.60789 0.61795 0.62342 0.62999 0.63608 0.64269 0.65709 0.66095 0.66908 0.67347 0.68011 0.69404 0.70141 0.70569 0.71185 0.71724 0.72901 0.94344 0.94594 0.95680 0.96179 0.97217 0.97586 0.98124 0.98751 0.99405 1.00013 1.00121 1.00476 1.01270 1.01536 1.03079 1.03147 1.03871 1.04060 1.05433 1.05627 1.05948 1.06333 1.07186 1.07843 1.08094 1.08825 1.08951 1.09627 1.10144 1.10800 1.11360 1.11758 1.12284 1.12731 1.13191 1.13768 1.14257 1.14661 1.16182 1.16317 1.17559 1.18692 1.18960 1.20613 1.21446 1.22811 1.23478 1.24477 1.25034 1.25404 1.27075 1.28270 1.28507 1.28924 1.29887 1.30623 1.30997 1.32090 1.33136 1.33621 1.34343 1.34428 1.35151 1.35815 1.36260 1.36923 1.37596 1.38235 1.38915 1.38979 1.39462 1.41614 1.42069 1.42595 1.44036 1.45284 1.46160 1.46885 1.47963 1.48291 1.49656 1.50748 1.51632 1.52233 1.53391 1.54075 1.55712 1.56923 1.57097 1.57956 1.58908 1.59293 1.60131 1.60872 1.62033 1.62695 1.63549 1.64140 1.65289 1.65784 1.67803 1.68483 1.69535 1.70556 1.70819 1.71436 1.72251 1.73715 1.74557 1.75294 1.77475 1.78303 1.78943 1.80835 1.81221 1.82717 1.83446 1.84386 1.86424 1.91544 1.96724 1.97404 2.02123 2.02315 2.02530 2.03855 2.04255 2.04590 2.05808 2.09591 2.16855 2.21243 2.22460 2.24739 2.25692 2.26421 2.27901 2.29421 2.29687 2.30669 2.31526 2.33804 2.34828 2.34994 2.36588 2.38189 2.38709 2.40543 2.41696 2.43702 2.46736 2.49067 2.51833 2.56241 2.56784 2.57205 2.57719 2.58173 2.59038 2.59759 2.60225 2.62558 2.68795 2.69177 2.70151 2.71280 2.71846 2.72159 2.72315 2.74475 2.74936 2.77189 2.78312 2.78899 2.80858 2.81356 2.84604 2.85164 2.85603 2.86746 2.89648 2.91628 2.92036 2.97289 3.07494 3.08230 3.08398 3.08649 3.08958 3.09272 3.09934 3.10808 3.11162 3.11341 3.11765 3.12047 3.12743 3.13172 3.14234 3.14517 3.14674 3.15511 3.16158 3.16660 3.17085 3.17369 3.17894 3.18242 3.18818 3.19922 3.20153 3.22250 3.28389 3.28902 3.29524 3.30328 3.30378 3.30869 3.31043 3.31466 3.31745 3.31895 3.33083 3.33336 3.34474 3.34500 3.35968 3.37350 3.52094 3.68089 3.68604 3.69503 3.70112 3.70894 3.71670 3.72220 3.72447 3.73234 3.73440 3.75072 3.76457 3.77208 3.78568 3.88724 3.89276 3.90133 3.90579 3.91515 3.92038 3.92456 3.92951 3.93300 3.94104 3.94869 3.95631 3.96706 3.98514 3.99807 4.01824 4.98988 4.99970 5.00922 5.01515 5.02071 5.02951 5.03909 5.04597 5.05575 5.06392 5.07548 5.07953 5.09154 5.14964 5.20162 5.37071 5.38354 5.38984 5.39746 5.40763 5.42963 5.44227 5.45325 5.47160 5.47236 5.48786 5.50872 5.51479 5.55172 5.60329 5.63988 5.65796 5.66035 5.66304 5.67020 5.67696 5.68952 5.70721 5.72058 5.72689 5.74228 5.76286 5.77263 5.78117 5.78639 49.86249 49.87365 49.87976 49.88877 49.89854 49.90393 49.91591 49.91898 49.92565 49.93044 49.94577 49.95655 49.96717 49.98293 49.98888 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 -0.766877 0.443806 0.423122 -0.704072 0.359605 -0.737655 0.318230 0.348385 0.415195 -0.794079 0.385614 -0.759122 0.352842 -0.830969 0.433467 0.414527 -0.688017 0.485017 0.507783 -0.844043 0.445297 0.440480 -0.743781 0.338117 0.498818 -0.647414 0.327782 0.326348 -0.701197 0.387537 0.313020 -0.797546 0.420784 0.402003 -0.739085 0.334482 0.418220 -0.723147 0.399439 0.325353 -0.780085 0.395129 0.375208 0.382652 0.399424 0.439404 1.00000 1.7507 -5.4425 -1.2516 5.8526 -49.7854 -62.0131 -95.3106 3.3234 -1.7756 7.0825 19.2509 7.0233 -26.2742 3.3234 -1.7756 7.0825 -107.9917 -40.9941 1.9010 73.5997 -163.5391 -17.7984 11.2887 24.2804 -13.8793 6.0755 -1502.1276 -1650.6703 -1632.5307 213.9967 185.8217 -59.7710 160.7977 -198.8539 -51.2274 -823.5152 -730.4838 -629.3135 32.9924 11.6265 -19.7934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF238 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6715375 RMSD=6.041e-09 Dipole=-1.3853853,-0.3655962,-1.8024645 Quadrupole=10.9922648,-19.8448181,8.8525533,0.7852396,-4.7274171,4.7909675 PG=C01 [X(H31O15)] 0 -0.5453574752 -0.0404892089 3.6463934655 0 2.3033295566 -1.694019434 -0.4403804925 0 -1.5621357396 0.4600204396 -3.1068279736 0 3.1738522383 1.2699962418 1.3073068004 0 2.9662031299 0.3718419359 0.9686232889 0 2.3121117779 -2.9990219257 -1.6790078606 0 2.9250770262 -2.7905692804 -2.3947535053 0 3.9581090562 1.1741229334 1.8620484467 0 1.4195883548 -2.79609813 -2.0366542777 0 2.053525406 -0.9491221572 0.1507145339 0 1.5879217724 -0.3217875892 -0.445770906 0 -0.6922900173 0.1329594655 -3.4436339267 0 -0.6770893193 0.3174729387 -4.3908661558 0 -2.5505319712 0.2872902101 0.3177097559 0 -2.2127223109 -0.6401761127 0.2044664067 0 1.008405785 -1.6454314013 1.323868239 0 -0.6351699921 1.9844340039 0.2074202098 0 -1.3939593504 1.2998348834 0.2878613432 0 -0.1086607581 2.0082369599 1.1014980577 0 0.9810777784 0.983479546 -1.4861732882 0 0.5305501301 0.780404608 -2.3352864888 0 1.7517000269 1.5769835942 -1.6302123365 0 0.3431081541 -2.0374743223 1.9432857538 0 0.752971754 -2.8329150011 2.3053028351 0 0.0089255945 1.6199624402 -0.5017644665 0 -3.285861206 0.3876731447 2.9853211608 0 -3.897245872 -0.2979373451 3.2857090171 0 -3.6565776467 1.2187824308 3.3107743146 0 3.2235765775 2.5215886757 -1.2059491764 0 3.2962806353 2.1831667173 -0.2884707112 0 2.9999050935 3.4559902471 -1.1129668477 0 0.6973701983 2.0202856044 2.3646603227 0 0.3079596924 1.2735869674 2.8839290689 0 1.5999822478 1.7379884886 2.1017068226 0 -0.2823463449 -2.3879491727 -2.4366234597 0 -0.6835232474 -3.0446068433 -3.0199112785 0 -0.4303189581 -1.5177166778 -2.8732009472 0 -3.029606102 1.0166781956 -2.3378568291 0 -2.9847141411 0.7811325387 -1.388971319 0 -3.7912295471 0.5330454061 -2.6812998808 0 -1.6404109599 -2.2324266494 0.0091736335 0 -1.1606348784 -2.3038712787 -0.8425510482 0 -0.2560573404 -0.7912441006 3.0850944792 0 -0.9471127622 -2.271094843 0.7010091196 0 -1.4908004074 0.0877116951 3.4393499471 0 -2.9297731299 0.3309029296 1.2215912872 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:-.5454,-.0405,3.6464;2.3033,-1.694,-.4404;-1.5621,.46,-3.1068;3.1739,1.27,1.3073;2.9662,.3718,.9686;2.3121,-2.999,-1.679;2.9251,-2.7906,-2.3948;3.9581,1.1741,1.862;1.4196,-2.7961,-2.0367;2.0535,-.9491,.1507;1.5879,-.3218,-.4458;-.6923,.133,-3.4436;-.6771,.3175,-4.3909;-2.5505,.2873,.3177;-2.2127,-.6402,.2045;1.0084,-1.6454,1.3239;-.6352,1.9844,.2074;-1.394,1.2998,.2879;-.1087,2.0082,1.1015;.9811,.9835,-1.4862;.5305,.7804,-2.3353;1.7517,1.577,-1.6302;.3431,-2.0375,1.9433;.753,-2.8329,2.3053;.0089,1.62,-.5018;-3.2859,.3877,2.9853;-3.8972,-.2979,3.2857;-3.6566,1.2188,3.3108;3.2236,2.5216,-1.2059;3.2963,2.1832,-.2885;2.9999,3.456,-1.113;.6974,2.0203,2.3647;.308,1.2736,2.8839;1.6,1.738,2.1017;-.2823,-2.3879,-2.4366;-.6835,-3.0446,-3.0199;-.4303,-1.5177,-2.8732;-3.0296,1.0167,-2.3379;-2.9847,.7811,-1.389;-3.7912,.533,-2.6813;-1.6404,-2.2324,.0092;-1.1606,-2.3039,-.8426;-.2561,-.7912,3.0851;-.9471,-2.2711,.701;-1.4908,.0877,3.4394;-2.9298,.3309,1.2216; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF238/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 CONF238 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 1471.8720960560 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) -0.0488709245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.248895 0.000000 6.847653 5.166396 0.000000 4.584890 3.549311 6.524586 0.000000 4.435260 2.586982 6.092859 0.982093 0.000000 6.728889 1.799252 5.386412 5.280643 4.335955 0.000000 7.490148 2.325632 5.586453 5.500485 4.616800 0.965127 0.000000 4.994035 4.033078 7.461419 0.965396 1.557479 5.715201 5.908156 0.000000 6.614486 2.131588 4.542935 5.549112 4.632446 0.982694 1.547502 6.116096 0.000000 4.449672 0.983192 5.066584 2.741774 1.801916 2.759862 3.260358 3.326300 2.932197 0.000000 4.623399 1.547533 4.197060 2.849953 2.093154 3.035277 3.417806 3.630643 2.946432 0.982919 0.000000 7.093671 4.618563 0.988453 6.229875 5.736693 4.685045 4.767863 7.131655 3.875436 4.650779 3.793856 0.000000 8.046306 5.341848 1.566008 6.943070 6.480792 5.223853 5.159457 7.830572 4.430880 5.448530 4.593768 0.965156 0.000000 3.899782 5.297194 3.568504 5.891824 5.555646 6.199357 6.842000 6.747878 5.550871 4.770110 4.252138 4.198165 5.067680 0.000000 3.871252 4.682001 3.549418 5.820670 5.331921 5.439279 6.146309 6.642170 4.781663 4.277757 3.868989 4.027169 4.938860 0.993546 0.000000 3.222444 2.189009 5.538202 3.631687 2.833472 3.542474 4.337409 4.115856 3.575782 1.718549 2.284621 5.365083 6.273123 4.172985 3.555174 0.000000 3.991856 4.752415 3.763953 4.028501 4.018678 6.089328 6.499794 4.949001 5.666691 3.979705 3.269167 4.094071 4.891294 2.561459 3.062231 4.138082 0.000000 3.714341 4.812842 3.501069 4.680284 4.509504 6.006972 6.525481 5.580189 5.485990 4.118467 3.472678 3.972152 4.834194 1.537465 2.107361 3.939449 1.025138 0.000000 3.296130 4.679935 4.713764 3.370793 3.485718 6.218038 6.667524 4.220521 5.938449 3.784840 3.271307 4.951314 5.774760 3.088481 3.499405 3.827085 1.037860 1.678044 0.000000 5.451767 3.164022 3.060795 3.562848 3.215719 4.203469 4.341439 4.484378 3.844545 2.750363 1.776068 2.712047 3.410326 4.026281 3.961676 3.848149 2.546061 2.981288 2.988930 0.000000 6.132857 3.585553 2.253277 4.527166 4.124942 4.229507 4.299901 5.433304 3.697424 3.389826 2.429636 1.772839 2.428602 4.095683 3.999242 4.416157 3.045316 3.294609 3.705084 0.982450 0.000000 5.977898 3.524125 3.795986 3.278075 3.111484 4.610452 4.586595 4.150473 4.404468 3.105481 2.243893 3.368500 3.886720 4.895601 4.898825 4.434302 3.039746 3.694725 3.333041 0.983287 1.619529 0.000000 2.770902 3.105204 5.947359 4.399653 3.692614 4.233504 5.104145 4.836237 4.192164 2.706169 3.193859 5.899300 6.834330 4.052182 3.392374 0.989948 4.488430 4.110409 4.156980 4.614581 5.126574 5.274308 0.000000 3.358843 3.352532 6.744947 4.867293 4.117714 4.281733 5.177873 5.150314 4.392986 3.143623 3.817238 6.628383 7.537155 4.959773 4.244639 1.561595 5.434602 5.075333 5.062441 5.384440 5.885628 5.994409 0.965283 0.000000 4.502393 4.031195 3.255773 3.662236 3.530628 5.293920 5.616061 4.624114 4.883385 3.347583 2.503349 3.370086 4.158390 2.999729 3.246954 3.872298 1.025008 1.641364 1.653794 1.522909 2.082967 2.076657 4.412119 5.316140 0.000000 2.851438 6.878076 6.331725 6.732171 6.569294 8.035109 8.810345 7.372608 7.582736 6.191209 6.002457 6.937071 7.824242 2.768923 3.152975 5.033356 4.158430 3.418716 4.033562 6.209349 6.559581 6.935029 4.487382 5.210258 4.953173 0.000000 3.381054 7.367491 6.847756 7.508190 7.274917 8.396451 9.220898 8.117904 7.926985 6.757508 6.634122 7.466021 8.347332 3.311367 3.528286 5.452520 5.032516 4.219764 4.943945 6.943409 7.236283 7.719599 4.775845 5.386263 5.769009 0.966481 0.000000 3.373143 7.620766 6.793234 7.118376 7.075606 8.849466 9.588854 7.751403 8.395339 6.876850 6.632478 7.455739 8.306923 3.324071 3.897383 5.823537 4.398401 3.776773 4.253452 6.676370 7.042884 7.334243 5.335796 6.072178 5.303990 0.966485 1.535900 0.000000 6.656901 4.382271 5.546751 2.808098 3.068618 5.615309 5.451732 3.430424 5.676463 3.905815 3.367199 5.103606 5.497001 6.376045 6.445105 5.354532 4.144403 5.004577 4.085541 2.733698 3.399929 1.799638 6.244985 6.863198 3.412153 8.030761 8.878673 8.332744 0.000000 5.931778 4.005197 5.875081 1.842654 2.229380 5.455022 5.414081 2.465952 5.601000 3.398317 3.036121 5.483348 6.008172 6.176327 6.209941 4.742591 3.967582 4.807368 3.681880 2.869478 3.715705 2.133883 5.613891 6.193316 3.342065 7.567437 8.406989 7.888399 0.980603 0.000000 6.888089 5.240247 5.810640 3.265969 3.721038 6.516183 6.377153 3.869856 6.514538 4.679481 4.087842 5.486971 5.840822 6.549416 6.759119 5.994059 4.137955 5.090911 4.082037 3.213760 3.840643 2.314352 6.824764 7.502240 3.562376 8.106873 9.000612 8.299599 0.965288 1.545222 0.000000 2.726537 4.923761 6.121844 2.795334 3.132713 6.644704 7.124537 3.406028 6.564352 3.944375 3.765224 6.263341 7.101116 4.212143 4.495902 3.823280 2.535869 3.034107 1.498469 3.998047 4.863603 4.155374 4.094933 4.853882 2.974997 4.349342 5.228096 4.527074 4.402531 3.717522 4.410987 0.000000 1.742498 4.882543 6.328374 3.270946 3.398205 6.564465 7.157594 3.791797 6.481527 3.931653 3.907739 6.506887 7.403183 3.966010 4.146788 3.383058 2.925491 3.104317 1.972395 4.431145 5.247188 4.749096 3.442263 4.170876 3.416477 3.702793 4.507202 3.987826 5.175465 4.452136 5.290050 0.989363 0.000000 3.186145 4.328462 6.225835 1.824049 2.239820 6.102475 6.517812 2.436420 6.141377 3.351512 3.276044 6.211396 7.025413 4.744886 4.877695 3.521722 2.940232 3.527846 1.998227 3.718227 4.663428 3.738470 3.982330 4.653175 3.053433 5.145444 5.980499 5.418749 3.767051 2.964551 3.904541 0.981603 1.580146 0.000000 6.525553 3.339498 3.193425 6.272391 5.455752 2.771029 3.232866 7.010592 1.795311 3.771053 3.424970 2.745379 3.360684 4.459588 3.708965 4.044585 5.121834 4.717865 5.645788 3.723725 3.272543 4.528613 4.438201 4.873986 4.460031 6.791367 7.083836 7.578029 6.157079 6.190011 6.832047 6.591260 6.485645 6.415837 0.000000 7.313237 4.171253 3.614129 7.226338 6.395392 3.282366 3.671151 7.948331 2.334872 4.683520 4.381713 3.205705 3.630859 5.072176 4.303063 4.867108 5.975722 5.506383 6.545816 4.620468 4.071044 5.405615 5.167360 5.519623 5.345910 7.390232 7.591644 8.191039 7.038354 7.115421 7.711151 7.520214 7.381407 7.370114 0.965591 0.000000 6.685847 3.663677 2.290641 6.183691 5.465017 3.337857 3.620462 6.994776 2.399214 3.954345 3.375790 1.766000 2.394186 4.235005 3.663206 4.438652 4.668753 4.342754 5.322973 3.189337 2.548329 3.985398 4.905801 5.472369 3.957484 6.790207 7.172142 7.492578 5.696198 5.853624 6.293061 6.420618 6.440573 6.282631 0.984784 1.554680 0.000000 6.565085 6.276026 1.747757 7.199603 6.877380 6.715198 7.068000 8.154272 5.867139 5.991292 5.166531 2.732535 3.199699 2.795273 3.142590 6.066350 3.626060 3.106431 4.619986 4.100250 3.567989 4.865757 6.247498 7.119424 3.601092 5.366334 5.839992 5.686912 6.530564 6.751113 6.618580 6.083687 6.202612 6.454696 4.375920 4.739551 3.669611 0.000000 5.655123 5.915201 2.253414 6.740686 6.413984 6.513836 6.978129 7.676351 5.710863 5.545112 4.797401 3.145946 3.814641 1.828976 2.270492 5.403029 3.084924 2.368823 3.997487 3.972140 3.640411 4.808866 5.488432 6.378032 3.233056 4.402265 4.883620 4.767656 6.450237 6.528989 6.560999 5.402129 5.416815 5.841220 4.294583 4.753075 3.743338 0.978714 0.000000 7.134727 6.864779 2.270521 8.060052 7.681850 7.122560 7.499153 9.005845 6.217024 6.661703 5.887580 3.216310 3.559067 3.254810 3.492246 6.619942 4.517958 3.892401 5.481520 4.940257 4.342659 5.737479 6.714694 7.539606 4.513640 5.690969 6.025526 6.032688 7.438983 7.660374 7.557962 6.915282 6.951513 7.307134 4.572126 4.751010 3.941849 0.965362 1.543414 0.000000 4.385556 4.005630 4.118843 6.093377 5.378071 4.365783 5.189804 6.810371 3.723806 3.913064 3.778842 4.291371 5.175937 2.696755 1.703215 3.014833 4.339554 3.551799 4.639252 4.410251 4.391665 5.357762 2.777255 3.370620 4.221643 4.293004 4.423939 5.184240 6.909093 6.630006 7.426292 5.394358 4.934825 5.535616 2.801865 3.278815 3.206745 4.242063 3.583783 4.417296 0.000000 5.064789 3.540157 3.595449 6.015164 5.241239 3.639075 4.397641 6.753728 2.885433 3.626672 3.411840 3.594875 4.437995 3.161034 2.229577 3.135547 4.446135 3.784042 4.845643 3.975910 3.821142 4.915602 3.176964 3.721661 4.108586 5.139417 5.343720 5.990737 6.529811 6.348591 7.110501 5.695324 5.370441 5.711943 1.821957 2.348877 2.296724 4.093292 3.625340 4.283587 0.980165 0.000000 0.981012 4.449094 6.450690 4.378758 4.026808 5.845207 6.644219 4.808088 5.749742 3.737604 4.010942 6.608233 7.569446 3.753168 3.485596 2.330326 4.016108 3.673138 3.434163 5.057335 5.698189 5.645681 1.793270 2.407205 4.330091 3.252616 3.679925 3.956599 6.441721 5.731245 6.801765 3.054955 2.149909 3.287697 5.748002 6.521615 6.004949 6.353704 5.471307 6.892205 3.668069 4.304962 0.000000 3.716490 3.493016 4.726190 5.467109 4.729775 4.100842 4.984722 6.105632 3.656734 3.324796 3.397249 4.798174 5.718460 3.043551 2.123256 2.145568 4.295400 3.622417 4.379049 4.369661 4.551289 5.246512 1.806239 2.404098 4.183420 4.213890 4.390593 5.131405 6.633322 6.231044 7.188113 4.887536 4.348001 4.952009 3.209409 3.809600 3.689123 4.937706 4.223261 5.233757 0.980201 1.558603 2.889875 0.000000 0.976302 5.711593 6.557145 5.263306 5.103930 7.084324 7.862648 5.775706 6.839104 4.944936 4.973971 6.929295 7.875735 3.302650 3.393444 3.704737 3.843830 3.377943 3.326301 5.583311 6.157281 6.199371 3.180856 3.853652 4.486575 1.875730 2.441989 2.446721 7.051802 6.419013 7.227401 3.110931 2.224934 3.750419 6.489709 7.223930 6.599267 6.050374 5.101499 6.553827 4.143855 4.915624 1.556487 3.654870 0.000000 3.420970 5.852164 4.541180 6.176041 5.901543 6.854140 7.556508 6.968797 6.269868 5.255331 4.859596 5.177822 6.047681 0.981187 1.578512 4.407450 3.004648 2.041912 3.284288 4.801312 4.982697 5.621538 4.103877 4.974614 3.642469 1.800212 2.364746 2.383539 6.968197 6.668951 7.097705 4.161345 3.759645 4.824228 5.271011 5.867712 5.141205 3.626283 2.649672 4.001941 3.114975 3.785838 3.446827 3.312452 2.654852 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:-3.2149,1.4197,1.0865;1.9647,1.0324,1.8434;1.4992,-2.6745,-1.7251;.608,3.6044,-.1917;.8995,2.9672,.4964;3.1644,-.0297,2.6619;4.059,.1588,2.3527;.6374,4.4773,.2197;2.8978,-.8518,2.194;1.2298,1.3855,1.2939;1.335,.9208,.4342;2.3261,-2.2672,-1.3681;3.061,-2.6784,-1.8395;-1.7797,-1.7621,-.6526;-1.3458,-1.8619,.2355;-.2038,.9261,2.1228;-.8457,.2639,-1.9112;-1.2431,-.524,-1.3894;-1.2559,1.1462,-1.5502;1.6045,.3431,-1.2236;2.0515,-.5159,-1.3895;2.0739,1.0775,-1.6788;-1.0229,.5856,2.5622;-.9469,.8302,3.4929;.1526,.2894,-1.6801;-4.3511,-.9457,-.0292;-4.8379,-1.5047,.591;-4.9582,-.7955,-.766;2.4428,2.775,-2.149;1.8071,3.1892,-1.5278;2.0903,2.957,-3.029;-1.7959,2.4349,-1.0087;-2.3184,2.1433,-.2207;-1.016,2.9209,-.6636;2.1613,-2.2679,1.3723;2.4969,-3.103,1.722;2.2853,-2.3183,.3967;-.0566,-3.2572,-2.2679;-.7498,-2.8146,-1.7374;-.1494,-4.1973,-2.0689;-.6045,-2.0397,1.7586;.3654,-2.1195,1.6414;-2.4799,1.1111,1.6583;-.7464,-1.1496,2.1438;-3.6205,.6079,.7265;-2.7283,-1.5853,-.4743; 0.2773545 0.2561711 0.2145577 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= 1.33D-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= 524 523 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67153753148 -1147.67153753 1 1.143720202401e+03 -5.637253557636e+03 1.874021524521e+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. PT14131.500S Tue Nov 5 16:49:16 2024 -19.16758 -19.14790 -19.13496 -19.13487 -19.13371 -19.13368 -19.12993 -19.12989 -19.12868 -19.12755 -19.12534 -19.12489 -19.12227 -19.11562 -19.11528 -1.07378 -1.03693 -1.03434 -1.02984 -1.02562 -1.02257 -1.02175 -1.01862 -1.01513 -1.01101 -1.00859 -1.00609 -0.99922 -0.99812 -0.99420 -0.57183 -0.56700 -0.56005 -0.55080 -0.54859 -0.54617 -0.54224 -0.54070 -0.53959 -0.53693 -0.53463 -0.53204 -0.53122 -0.52885 -0.52656 -0.52253 -0.44731 -0.44320 -0.43394 -0.43347 -0.42955 -0.41780 -0.40994 -0.40457 -0.40376 -0.40026 -0.39596 -0.38939 -0.38237 -0.38149 -0.37182 -0.34289 -0.34180 -0.33502 -0.33402 -0.33284 -0.33071 -0.32976 -0.32939 -0.32807 -0.32612 -0.32363 -0.32212 -0.31869 -0.31721 -0.00419 0.02095 0.02451 0.03400 0.05006 0.06281 0.06584 0.06648 0.07394 0.08877 0.09538 0.09982 0.10894 0.11160 0.11413 0.11781 0.12242 0.12479 0.13080 0.13712 0.13970 0.14063 0.14724 0.15233 0.15848 0.15882 0.16438 0.16571 0.16832 0.17557 0.17768 0.17880 0.18418 0.18970 0.19278 0.19498 0.19789 0.21032 0.21135 0.21589 0.22068 0.22238 0.22447 0.22847 0.23063 0.23673 0.23882 0.24555 0.24791 0.24976 0.25915 0.26268 0.26370 0.26767 0.26882 0.27238 0.27468 0.27750 0.28616 0.28901 0.29013 0.29258 0.29571 0.29865 0.30161 0.30857 0.31236 0.31416 0.31634 0.32101 0.32682 0.33176 0.34004 0.34717 0.36454 0.37249 0.38918 0.39669 0.40976 0.42274 0.43402 0.43847 0.44274 0.45484 0.45594 0.46625 0.48318 0.48943 0.49381 0.49785 0.50889 0.51401 0.51888 0.53166 0.53322 0.53690 0.55372 0.56529 0.57136 0.57418 0.57959 0.58170 0.58780 0.59035 0.60231 0.60789 0.61795 0.62342 0.62999 0.63608 0.64269 0.65709 0.66095 0.66908 0.67347 0.68011 0.69404 0.70141 0.70569 0.71185 0.71724 0.72901 0.94344 0.94594 0.95680 0.96179 0.97217 0.97586 0.98124 0.98751 0.99405 1.00013 1.00121 1.00476 1.01270 1.01536 1.03079 1.03147 1.03871 1.04060 1.05433 1.05627 1.05948 1.06333 1.07186 1.07843 1.08094 1.08825 1.08951 1.09627 1.10144 1.10800 1.11360 1.11758 1.12284 1.12731 1.13191 1.13768 1.14257 1.14661 1.16182 1.16317 1.17559 1.18692 1.18960 1.20613 1.21446 1.22811 1.23478 1.24477 1.25034 1.25404 1.27075 1.28270 1.28507 1.28924 1.29887 1.30623 1.30997 1.32090 1.33136 1.33621 1.34343 1.34428 1.35151 1.35815 1.36260 1.36923 1.37596 1.38235 1.38915 1.38979 1.39462 1.41614 1.42069 1.42595 1.44036 1.45284 1.46160 1.46885 1.47963 1.48291 1.49656 1.50748 1.51632 1.52233 1.53391 1.54075 1.55712 1.56923 1.57097 1.57956 1.58908 1.59293 1.60131 1.60872 1.62033 1.62695 1.63549 1.64140 1.65289 1.65784 1.67803 1.68483 1.69535 1.70556 1.70819 1.71436 1.72251 1.73715 1.74557 1.75294 1.77475 1.78303 1.78943 1.80835 1.81221 1.82717 1.83446 1.84386 1.86424 1.91544 1.96724 1.97404 2.02123 2.02315 2.02530 2.03855 2.04255 2.04590 2.05808 2.09591 2.16855 2.21243 2.22460 2.24739 2.25692 2.26421 2.27901 2.29421 2.29687 2.30669 2.31526 2.33804 2.34828 2.34994 2.36588 2.38189 2.38709 2.40543 2.41696 2.43702 2.46736 2.49067 2.51833 2.56241 2.56784 2.57205 2.57719 2.58173 2.59038 2.59759 2.60225 2.62558 2.68795 2.69177 2.70151 2.71280 2.71846 2.72159 2.72315 2.74475 2.74936 2.77189 2.78312 2.78899 2.80858 2.81356 2.84604 2.85164 2.85603 2.86746 2.89648 2.91628 2.92036 2.97289 3.07494 3.08230 3.08398 3.08649 3.08958 3.09272 3.09934 3.10808 3.11162 3.11341 3.11765 3.12047 3.12743 3.13172 3.14234 3.14517 3.14674 3.15511 3.16158 3.16660 3.17085 3.17369 3.17894 3.18242 3.18818 3.19922 3.20153 3.22250 3.28389 3.28902 3.29524 3.30328 3.30378 3.30869 3.31043 3.31466 3.31745 3.31895 3.33083 3.33336 3.34474 3.34500 3.35968 3.37350 3.52094 3.68089 3.68604 3.69503 3.70112 3.70894 3.71670 3.72220 3.72447 3.73234 3.73440 3.75072 3.76457 3.77208 3.78568 3.88724 3.89276 3.90133 3.90579 3.91515 3.92038 3.92456 3.92951 3.93300 3.94104 3.94869 3.95631 3.96706 3.98514 3.99807 4.01824 4.98988 4.99970 5.00922 5.01515 5.02071 5.02951 5.03909 5.04597 5.05575 5.06392 5.07548 5.07953 5.09154 5.14964 5.20162 5.37071 5.38354 5.38984 5.39746 5.40763 5.42963 5.44227 5.45325 5.47160 5.47236 5.48786 5.50872 5.51479 5.55172 5.60329 5.63988 5.65796 5.66035 5.66304 5.67020 5.67696 5.68952 5.70721 5.72058 5.72689 5.74228 5.76286 5.77263 5.78117 5.78639 49.86249 49.87365 49.87976 49.88877 49.89854 49.90393 49.91591 49.91898 49.92565 49.93044 49.94577 49.95655 49.96717 49.98293 49.98888 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 -0.766877 0.443806 0.423122 -0.704072 0.359605 -0.737655 0.318230 0.348385 0.415195 -0.794079 0.385614 -0.759122 0.352842 -0.830969 0.433467 0.414527 -0.688017 0.485017 0.507783 -0.844043 0.445297 0.440480 -0.743781 0.338117 0.498818 -0.647414 0.327782 0.326348 -0.701197 0.387537 0.313020 -0.797546 0.420784 0.402003 -0.739085 0.334482 0.418220 -0.723147 0.399439 0.325353 -0.780085 0.395129 0.375208 0.382652 0.399424 0.439404 1.00000 1.7507 -5.4425 -1.2516 5.8526 -49.7854 -62.0131 -95.3106 3.3234 -1.7756 7.0825 19.2509 7.0233 -26.2742 3.3234 -1.7756 7.0825 -107.9917 -40.9941 1.9010 73.5997 -163.5391 -17.7984 11.2887 24.2804 -13.8793 6.0755 -1502.1276 -1650.6703 -1632.5307 213.9967 185.8217 -59.7710 160.7977 -198.8539 -51.2274 -823.5152 -730.4838 -629.3135 32.9924 11.6265 -19.7934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF238 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6715375 RMSD=6.041e-09 Dipole=-1.3853853,-0.3655962,-1.8024645 Quadrupole=10.9922648,-19.8448181,8.8525533,0.7852396,-4.7274171,4.7909675 PG=C01 [X(H31O15)] 0 -0.5453574752 -0.0404892089 3.6463934655 0 2.3033295566 -1.694019434 -0.4403804925 0 -1.5621357396 0.4600204396 -3.1068279736 0 3.1738522383 1.2699962418 1.3073068004 0 2.9662031299 0.3718419359 0.9686232889 0 2.3121117779 -2.9990219257 -1.6790078606 0 2.9250770262 -2.7905692804 -2.3947535053 0 3.9581090562 1.1741229334 1.8620484467 0 1.4195883548 -2.79609813 -2.0366542777 0 2.053525406 -0.9491221572 0.1507145339 0 1.5879217724 -0.3217875892 -0.445770906 0 -0.6922900173 0.1329594655 -3.4436339267 0 -0.6770893193 0.3174729387 -4.3908661558 0 -2.5505319712 0.2872902101 0.3177097559 0 -2.2127223109 -0.6401761127 0.2044664067 0 1.008405785 -1.6454314013 1.323868239 0 -0.6351699921 1.9844340039 0.2074202098 0 -1.3939593504 1.2998348834 0.2878613432 0 -0.1086607581 2.0082369599 1.1014980577 0 0.9810777784 0.983479546 -1.4861732882 0 0.5305501301 0.780404608 -2.3352864888 0 1.7517000269 1.5769835942 -1.6302123365 0 0.3431081541 -2.0374743223 1.9432857538 0 0.752971754 -2.8329150011 2.3053028351 0 0.0089255945 1.6199624402 -0.5017644665 0 -3.285861206 0.3876731447 2.9853211608 0 -3.897245872 -0.2979373451 3.2857090171 0 -3.6565776467 1.2187824308 3.3107743146 0 3.2235765775 2.5215886757 -1.2059491764 0 3.2962806353 2.1831667173 -0.2884707112 0 2.9999050935 3.4559902471 -1.1129668477 0 0.6973701983 2.0202856044 2.3646603227 0 0.3079596924 1.2735869674 2.8839290689 0 1.5999822478 1.7379884886 2.1017068226 0 -0.2823463449 -2.3879491727 -2.4366234597 0 -0.6835232474 -3.0446068433 -3.0199112785 0 -0.4303189581 -1.5177166778 -2.8732009472 0 -3.029606102 1.0166781956 -2.3378568291 0 -2.9847141411 0.7811325387 -1.388971319 0 -3.7912295471 0.5330454061 -2.6812998808 0 -1.6404109599 -2.2324266494 0.0091736335 0 -1.1606348784 -2.3038712787 -0.8425510482 0 -0.2560573404 -0.7912441006 3.0850944792 0 -0.9471127622 -2.271094843 0.7010091196 0 -1.4908004074 0.0877116951 3.4393499471 0 -2.9297731299 0.3309029296 1.2215912872 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:-.5454,-.0405,3.6464;2.3033,-1.694,-.4404;-1.5621,.46,-3.1068;3.1739,1.27,1.3073;2.9662,.3718,.9686;2.3121,-2.999,-1.679;2.9251,-2.7906,-2.3948;3.9581,1.1741,1.862;1.4196,-2.7961,-2.0367;2.0535,-.9491,.1507;1.5879,-.3218,-.4458;-.6923,.133,-3.4436;-.6771,.3175,-4.3909;-2.5505,.2873,.3177;-2.2127,-.6402,.2045;1.0084,-1.6454,1.3239;-.6352,1.9844,.2074;-1.394,1.2998,.2879;-.1087,2.0082,1.1015;.9811,.9835,-1.4862;.5305,.7804,-2.3353;1.7517,1.577,-1.6302;.3431,-2.0375,1.9433;.753,-2.8329,2.3053;.0089,1.62,-.5018;-3.2859,.3877,2.9853;-3.8972,-.2979,3.2857;-3.6566,1.2188,3.3108;3.2236,2.5216,-1.2059;3.2963,2.1832,-.2885;2.9999,3.456,-1.113;.6974,2.0203,2.3647;.308,1.2736,2.8839;1.6,1.738,2.1017;-.2823,-2.3879,-2.4366;-.6835,-3.0446,-3.0199;-.4303,-1.5177,-2.8732;-3.0296,1.0167,-2.3379;-2.9847,.7811,-1.389;-3.7912,.533,-2.6813;-1.6404,-2.2324,.0092;-1.1606,-2.3039,-.8426;-.2561,-.7912,3.0851;-.9471,-2.2711,.701;-1.4908,.0877,3.4394;-2.9298,.3309,1.2216; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF238/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 CONF238 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 1471.8720960560 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) -0.0488709245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.248895 0.000000 6.847653 5.166396 0.000000 4.584890 3.549311 6.524586 0.000000 4.435260 2.586982 6.092859 0.982093 0.000000 6.728889 1.799252 5.386412 5.280643 4.335955 0.000000 7.490148 2.325632 5.586453 5.500485 4.616800 0.965127 0.000000 4.994035 4.033078 7.461419 0.965396 1.557479 5.715201 5.908156 0.000000 6.614486 2.131588 4.542935 5.549112 4.632446 0.982694 1.547502 6.116096 0.000000 4.449672 0.983192 5.066584 2.741774 1.801916 2.759862 3.260358 3.326300 2.932197 0.000000 4.623399 1.547533 4.197060 2.849953 2.093154 3.035277 3.417806 3.630643 2.946432 0.982919 0.000000 7.093671 4.618563 0.988453 6.229875 5.736693 4.685045 4.767863 7.131655 3.875436 4.650779 3.793856 0.000000 8.046306 5.341848 1.566008 6.943070 6.480792 5.223853 5.159457 7.830572 4.430880 5.448530 4.593768 0.965156 0.000000 3.899782 5.297194 3.568504 5.891824 5.555646 6.199357 6.842000 6.747878 5.550871 4.770110 4.252138 4.198165 5.067680 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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:-3.2149,1.4197,1.0865;1.9647,1.0324,1.8434;1.4992,-2.6745,-1.7251;.608,3.6044,-.1917;.8995,2.9672,.4964;3.1644,-.0297,2.6619;4.059,.1588,2.3527;.6374,4.4773,.2197;2.8978,-.8518,2.194;1.2298,1.3855,1.2939;1.335,.9208,.4342;2.3261,-2.2672,-1.3681;3.061,-2.6784,-1.8395;-1.7797,-1.7621,-.6526;-1.3458,-1.8619,.2355;-.2038,.9261,2.1228;-.8457,.2639,-1.9112;-1.2431,-.524,-1.3894;-1.2559,1.1462,-1.5502;1.6045,.3431,-1.2236;2.0515,-.5159,-1.3895;2.0739,1.0775,-1.6788;-1.0229,.5856,2.5622;-.9469,.8302,3.4929;.1526,.2894,-1.6801;-4.3511,-.9457,-.0292;-4.8379,-1.5047,.591;-4.9582,-.7955,-.766;2.4428,2.775,-2.149;1.8071,3.1892,-1.5278;2.0903,2.957,-3.029;-1.7959,2.4349,-1.0087;-2.3184,2.1433,-.2207;-1.016,2.9209,-.6636;2.1613,-2.2679,1.3723;2.4969,-3.103,1.722;2.2853,-2.3183,.3967;-.0566,-3.2572,-2.2679;-.7498,-2.8146,-1.7374;-.1494,-4.1973,-2.0689;-.6045,-2.0397,1.7586;.3654,-2.1195,1.6414;-2.4799,1.1111,1.6583;-.7464,-1.1496,2.1438;-3.6205,.6079,.7265;-2.7283,-1.5853,-.4743; 0.2773545 0.2561711 0.2145577 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= 7.04D-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= 929 925 926 926 929 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68373585684 -1147.71115000208 -0.027414145237 -1147.71124860632 -0.000098604240 -1147.71126672132 -0.000018114995 -1147.71127616736 -0.000009446040 -1147.71127624504 -0.000000077680 -1147.71127628160 -0.000000036560 -1147.71127628182 -0.000000000221 -1147.71127628205 -0.000000000232 -1147.71127628 9 1.143622491305e+03 -5.637470264132e+03 1.874296203362e+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. PT4483.700S Tue Nov 5 16:58:48 2024 -19.16726 -19.14764 -19.13473 -19.13467 -19.13350 -19.13348 -19.12983 -19.12966 -19.12850 -19.12746 -19.12523 -19.12473 -19.12214 -19.11562 -19.11521 -1.07293 -1.03616 -1.03359 -1.02904 -1.02482 -1.02175 -1.02094 -1.01777 -1.01419 -1.01006 -1.00771 -1.00521 -0.99832 -0.99720 -0.99329 -0.57092 -0.56613 -0.55918 -0.54988 -0.54767 -0.54529 -0.54132 -0.53977 -0.53875 -0.53592 -0.53358 -0.53101 -0.53030 -0.52796 -0.52566 -0.52164 -0.44724 -0.44320 -0.43405 -0.43350 -0.42961 -0.41794 -0.41021 -0.40471 -0.40398 -0.40043 -0.39601 -0.38955 -0.38257 -0.38163 -0.37201 -0.34319 -0.34210 -0.33526 -0.33428 -0.33308 -0.33095 -0.32993 -0.32967 -0.32830 -0.32645 -0.32385 -0.32235 -0.31896 -0.31753 -0.00515 0.01972 0.02301 0.03260 0.04835 0.06106 0.06412 0.06503 0.07255 0.08714 0.09383 0.09861 0.10763 0.11049 0.11294 0.11667 0.12104 0.12272 0.12925 0.13564 0.13820 0.13899 0.14561 0.15050 0.15693 0.15716 0.16191 0.16336 0.16594 0.17390 0.17522 0.17652 0.18171 0.18655 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0.88099 0.88293 0.88462 0.89128 0.89367 0.89829 0.89964 0.90633 0.91139 0.91316 0.91752 0.92140 0.92551 0.93203 0.93757 0.94050 0.94839 0.95240 0.95761 0.96400 0.97195 0.97391 0.97656 0.97999 0.98331 0.98502 0.98956 0.99752 1.00707 1.00766 1.01114 1.01674 1.02060 1.02455 1.02982 1.03280 1.03502 1.04085 1.04647 1.04837 1.05233 1.05435 1.06174 1.06955 1.07633 1.07840 1.08324 1.09122 1.09302 1.09857 1.10450 1.10773 1.11435 1.11527 1.11811 1.12459 1.12986 1.13306 1.13407 1.14484 1.14928 1.15342 1.15707 1.16361 1.16722 1.17089 1.17798 1.18819 1.19285 1.19806 1.21051 1.21332 1.21606 1.22374 1.23250 1.23727 1.24159 1.24790 1.25047 1.26394 1.27316 1.27691 1.27942 1.28880 1.29501 1.29888 1.30679 1.30877 1.31561 1.32262 1.33089 1.33766 1.33963 1.34725 1.35539 1.36498 1.37000 1.37495 1.37643 1.39069 1.39441 1.41050 1.41752 1.42620 1.42807 1.44153 1.44935 1.45745 1.45806 1.46868 1.47838 1.48588 1.49352 1.50344 1.50555 1.51360 1.52153 1.52912 1.53378 1.53609 1.54280 1.55040 1.55397 1.56296 1.56916 1.57381 1.58188 1.58678 1.59305 1.59572 1.61075 1.61783 1.62958 1.64266 1.64728 1.64811 1.65367 1.65966 1.67123 1.69257 1.69723 1.70986 1.71177 1.72935 1.74184 1.75155 1.76361 1.78008 1.78362 1.79553 1.81491 1.82696 1.83607 1.85053 1.85602 1.87437 1.88060 1.90644 1.93107 1.94148 1.94978 1.96308 1.97186 2.01669 2.02373 2.04806 2.07642 2.09171 2.11833 2.14672 2.15202 2.17061 2.18244 2.20054 2.20886 2.22280 2.23070 2.23975 2.24558 2.25611 2.25805 2.26951 2.30222 2.32123 2.33649 2.34336 2.36020 2.36979 2.40484 2.42310 2.44871 2.71251 2.72186 2.73004 2.74549 2.75019 2.75974 2.76256 2.76985 2.77481 2.78823 2.79087 2.81528 2.81797 2.83179 2.84410 2.84590 2.85913 2.87006 2.88475 2.90483 2.90712 2.92517 2.94215 2.94990 2.98294 3.01272 3.02791 3.03731 3.04399 3.07015 3.09482 3.11631 3.12651 3.12721 3.13502 3.15337 3.15987 3.16464 3.18822 3.19214 3.20381 3.21917 3.22772 3.23368 3.24553 3.25333 3.26195 3.27398 3.28444 3.29802 3.30426 3.30744 3.31473 3.31812 3.32616 3.33506 3.33648 3.34075 3.34828 3.35400 3.36199 3.36793 3.38260 3.39067 3.39150 3.40110 3.40976 3.41576 3.42202 3.42731 3.43305 3.43558 3.43958 3.45389 3.45915 3.46142 3.47146 3.47291 3.47704 3.48370 3.48910 3.49381 3.50108 3.51274 3.52089 3.52932 3.53090 3.53493 3.54742 3.54897 3.55731 3.56313 3.57010 3.57097 3.57755 3.58007 3.58345 3.59493 3.61200 3.61703 3.62499 3.63038 3.66191 3.67022 3.68561 3.69628 3.71878 3.77987 3.78134 3.80386 3.83571 3.84701 3.87983 3.88361 3.89710 3.95960 3.96470 3.97520 3.98268 3.99688 4.01561 4.02303 4.02660 4.03137 4.03972 4.04256 4.04513 4.04872 4.05727 4.08651 4.09712 4.11509 4.12126 4.13062 4.13487 4.14565 4.16229 4.16469 4.17409 4.18071 4.19005 4.20767 4.21559 4.22267 4.23900 4.24250 4.25449 4.26394 4.27144 4.28566 4.29011 4.29683 4.30855 4.32194 4.32868 4.33296 4.36939 4.37386 4.38318 4.40110 4.40691 4.42428 4.43065 4.44432 4.45417 4.48133 4.51585 4.53913 4.56064 4.63502 4.63959 4.64396 4.64857 4.65367 4.65540 4.65988 4.68357 4.72007 4.73314 4.75297 4.75439 4.76202 4.77193 4.78297 4.83104 4.83465 4.84483 4.85061 4.86376 4.87346 4.88813 4.89261 4.89465 4.89813 4.91453 4.91784 4.93509 4.94807 4.97029 5.03199 5.03721 5.04015 5.04685 5.07124 5.07454 5.12821 5.14222 5.14662 5.15505 5.15816 5.15999 5.16868 5.18060 5.18252 5.19712 5.21406 5.22182 5.22390 5.23149 5.23689 5.24665 5.25474 5.26119 5.26207 5.27457 5.27962 5.28209 5.29055 5.29381 5.30249 5.30388 5.31397 5.32154 5.32566 5.33071 5.34165 5.34542 5.34794 5.35210 5.35655 5.37061 5.37358 5.38918 5.39516 5.39824 5.40215 5.40802 5.41398 5.41694 5.42541 5.42885 5.43727 5.43883 5.44079 5.45072 5.45878 5.46680 5.46796 5.47255 5.47657 5.48183 5.48524 5.49032 5.50016 5.51702 5.52775 5.54997 5.56172 5.56312 5.56942 5.57027 5.57193 5.57989 5.58583 5.58851 5.59184 5.59494 5.59596 5.59867 5.60153 5.60507 5.61175 5.62502 5.62753 5.62865 5.63686 5.64616 5.64838 5.65773 5.67769 5.68122 5.69972 5.70183 5.70950 5.71670 5.72606 5.73154 5.74489 5.75259 5.75704 5.76196 5.76695 5.77613 5.78928 5.82191 5.84390 5.84972 5.87363 5.88289 5.89372 5.90761 5.93525 5.94670 5.95647 5.96721 5.97936 6.01551 6.02787 6.74620 6.79455 6.93433 6.94453 6.95175 6.95631 6.96412 6.97109 6.97587 6.98063 6.98847 6.99336 6.99488 6.99535 7.00264 7.00652 7.01051 7.01786 7.02827 7.03961 7.04667 7.05450 7.05973 7.09553 7.10108 7.12040 7.13112 7.15060 7.15572 7.17118 7.21226 14.35896 14.36572 14.37381 14.37642 14.38454 14.38512 14.38926 14.39155 14.39544 14.39713 14.40189 14.40398 14.41071 14.41259 14.41532 14.41852 14.41918 14.42707 14.42725 14.43110 14.43908 14.43970 14.44221 14.44566 14.44691 14.45075 14.45678 14.46346 14.46492 14.46922 14.46955 14.47293 14.47725 14.48345 14.49054 14.49389 14.50490 14.50618 14.51109 14.51655 14.52213 14.52619 14.54681 14.55763 14.55837 14.64747 14.66348 14.67254 14.67487 14.67799 14.67993 14.68059 14.68827 14.69486 14.70026 14.70723 14.71108 14.71467 14.75862 14.85317 14.89064 15.01750 15.03707 15.04883 15.05056 15.05806 15.06072 15.06206 15.06500 15.06801 15.07168 15.07221 15.07594 15.07926 15.09514 49.98547 49.99898 50.00691 50.01096 50.02265 50.03169 50.04041 50.05254 50.05533 50.06853 50.07295 50.08745 50.09541 50.11493 50.14569 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 -0.885150 0.454206 0.486249 -0.718351 0.411155 -0.801569 0.292019 0.304040 0.497015 -0.917742 0.498106 -0.769935 0.306098 -0.971297 0.535891 0.517096 -0.977049 0.649055 0.638602 -0.898195 0.448865 0.448075 -0.812614 0.301814 0.665459 -0.592830 0.291191 0.289698 -0.769420 0.469855 0.287616 -0.944937 0.496445 0.444078 -0.768910 0.300518 0.475055 -0.769155 0.452724 0.300270 -0.909458 0.448411 0.443223 0.443382 0.444227 0.466177 1.00000 1.6145 -5.2540 -1.3549 5.6610 -49.3889 -61.7534 -93.8099 3.2312 -1.7079 6.9642 18.9285 6.5640 -25.4925 3.2312 -1.7079 6.9642 -107.0976 -39.2039 1.8935 71.3835 -158.1460 -18.3915 11.5006 23.6249 -13.9024 6.6290 -1507.0946 -1652.8652 -1613.3276 210.4944 178.6288 -61.6688 156.3653 -191.2689 -47.1324 -816.6730 -721.9793 -624.1627 31.8108 9.9142 -19.1985 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF238 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7112763 RMSD=3.334e-09 Dipole=-1.3653926,-0.294592,-1.7347568 Quadrupole=10.6386821,-19.3102819,8.6715998,0.6432774,-4.7259417,4.6207525 PG=C01 [X(H31O15)] 0 -0.5453574752 -0.0404892089 3.6463934655 0 2.3033295566 -1.694019434 -0.4403804925 0 -1.5621357396 0.4600204396 -3.1068279736 0 3.1738522383 1.2699962418 1.3073068004 0 2.9662031299 0.3718419359 0.9686232889 0 2.3121117779 -2.9990219257 -1.6790078606 0 2.9250770262 -2.7905692804 -2.3947535053 0 3.9581090562 1.1741229334 1.8620484467 0 1.4195883548 -2.79609813 -2.0366542777 0 2.053525406 -0.9491221572 0.1507145339 0 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0 -0.2823463449 -2.3879491727 -2.4366234597 0 -0.6835232474 -3.0446068433 -3.0199112785 0 -0.4303189581 -1.5177166778 -2.8732009472 0 -3.029606102 1.0166781956 -2.3378568291 0 -2.9847141411 0.7811325387 -1.388971319 0 -3.7912295471 0.5330454061 -2.6812998808 0 -1.6404109599 -2.2324266494 0.0091736335 0 -1.1606348784 -2.3038712787 -0.8425510482 0 -0.2560573404 -0.7912441006 3.0850944792 0 -0.9471127622 -2.271094843 0.7010091196 0 -1.4908004074 0.0877116951 3.4393499471 0 -2.9297731299 0.3309029296 1.2215912872