Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF138 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2274,.6395,2.066;-1.0461,1.1161,1.7189;-1.9136,-5.2367,1.2761;1.5613,-1.817,1.2873;1.8225,-.9111,1.6038;-3.1946,.6176,-.855;-3.0192,.4582,.1001;1.991,-2.4384,1.8842;-4.1534,.6136,-.9449;-.2761,1.715,1.6191;-.6541,2.615,1.5059;-1.6686,-4.7317,2.0585;-2.4802,-4.6926,2.5747;-2.407,.02,1.6698;-2.9971,-.0448,2.4272;4.0034,.4218,-1.2836;.3629,-.6542,-2.2204;-.5295,-1.1135,-1.9547;.394,.2383,-1.7314;2.2441,-1.9995,-1.3301;3.0551,-1.4513,-1.4705;2.0785,-1.986,-.3589;4.3659,-.3779,-1.7192;4.346,-.169,-2.6588;1.1634,-1.2426,-1.8569;-1.1369,-2.2441,1.0745;-1.3379,-3.1294,1.4518;-.1717,-2.1022,1.1906;-1.427,4.1282,.9817;-.696,4.7403,.8528;-1.6505,3.8226,.0818;.4685,1.6002,-1.0081;.2285,1.5227,-.0529;-.2412,2.1716,-1.3703;3.1919,1.7135,-.4049;3.5866,2.5913,-.4277;2.2831,1.8236,-.7434;-1.8837,2.9306,-1.5009;-2.4305,2.135,-1.3187;-2.2323,3.3184,-2.3095;-1.795,-1.725,-1.5028;-2.3852,-.9544,-1.3795;2.6912,1.0067,1.2931;-1.5794,-2.0119,-.584;1.3532,1.0731,2.031;-1.9925,-.8701,1.5536; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521555/Gau-398533.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521555/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF138/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 CONF138 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 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 32 34 35 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 37 38 36 37 43 39 40 42 44 1.6679 0.9734 0.9765 0.9806 1.7481 0.9629 0.9946 0.9629 1.7337 1.759 0.9841 0.963 1.761 1.8442 1.7409 0.9826 1.7571 1.799 1.7782 0.9626 1.745 0.9623 0.9887 0.9802 1.7605 1.0383 1.0182 1.0579 1.4763 1.5438 0.9889 0.9853 1.4206 1.7124 0.9627 0.9831 0.9824 1.7321 1.6881 0.9621 0.9763 1.8317 0.9879 0.9805 1.8474 1.8141 0.9627 0.976 1.9061 0.9825 0.9621 0.9785 0.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 16 16 16 36 36 37 32 31 31 31 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 43 37 43 43 35 34 39 40 39 40 40 42 44 44 104.252 100.6936 103.3369 105.8569 108.2135 115.0858 113.1206 111.665 103.0578 105.507 108.5238 93.4236 114.2697 114.0106 117.9772 105.611 104.8033 118.0312 95.7979 134.5483 85.3359 104.0337 104.3163 107.9925 98.118 119.8288 103.9674 120.7296 105.5509 106.8011 106.925 108.4427 107.418 105.6774 106.0143 103.3182 99.4257 104.4234 105.184 106.5958 115.8469 121.3571 110.1677 110.2948 91.8991 104.5158 96.0148 104.4544 111.8431 107.819 102.7796 103.1254 96.2925 133.9045 157.7833 117.9165 109.8085 107.0712 105.7085 117.8353 96.0946 161.9316 91.5066 107.7566 125.1738 98.7258 123.8578 106.2982 103.2639 102.6031 104.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 6 10 23 17 17 20 4 17 12 4 29 10 6 6 1 26 1 14 10 1 6 10 23 17 17 20 4 17 12 4 29 10 6 6 1 26 1 14 2 5 7 11 16 18 19 21 22 25 27 28 31 33 39 42 43 44 45 46 2 5 7 11 16 18 19 21 22 25 27 28 31 33 39 42 43 44 45 46 14 4 14 29 35 41 32 23 20 20 26 26 38 32 38 41 35 41 10 26 14 4 14 29 35 41 32 23 20 20 26 26 38 32 38 41 35 41 10 26 4 2 16 6 3 2 4 1 6 1 8 2 1 3 1 1 6 7 3 1 4 2 16 6 3 2 4 1 6 1 8 2 1 3 1 1 6 7 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.2352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.433 169.4174 170.2286 172.3253 176.7199 180.398 177.4646 170.9266 177.945 179.6081 179.6404 168.4135 189.7982 171.1956 166.4488 166.5169 173.1142 174.1278 174.6919 187.318 177.4993 185.432 185.7373 179.3481 180.3661 178.7981 184.5499 179.0604 180.2402 177.4247 176.234 176.6861 174.5887 179.1644 178.6129 179.9358 173.6382 190.6994 190.7015 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 D139 D140 D141 D142 D143 D144 43 43 43 45 45 45 5 5 5 43 43 43 5 5 5 45 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 2 11 11 11 45 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 25 25 21 21 21 24 24 24 27 27 28 28 46 46 11 11 11 30 30 30 19 33 37 19 33 34 32 32 32 16 36 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 35 35 35 4 4 4 4 4 4 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 35 35 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 34 37 37 37 38 38 38 37 37 37 8 22 28 8 22 28 2 11 33 2 11 33 16 36 37 16 36 37 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 37 19 34 37 19 34 37 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 16 24 36 37 43 36 37 43 18 42 18 42 18 42 34 39 40 34 39 40 38 38 38 35 35 35 31 39 40 32 32 32 119.2003 -2.6803 -116.1391 -134.2954 103.824 -9.6348 28.9089 -162.8122 -73.3913 134.3314 -57.3898 32.0312 -34.5766 -173.9037 76.8824 -136.7282 83.9447 -25.2692 32.204 -77.3499 -86.242 164.2041 152.9995 43.4457 -136.0566 98.0007 -1.0261 -14.4067 -140.3494 120.6238 107.1229 -18.8199 -117.8466 -143.2098 -9.6792 110.9296 -16.502 117.0287 -122.3626 102.0167 -124.4527 -3.8439 -21.8873 70.6913 -160.6572 95.7759 -171.6455 -42.994 -124.2398 -31.6612 96.9903 -102.3467 1.7882 150.0032 -105.862 8.3983 112.5331 58.7085 -73.6291 166.2307 -40.2935 -172.6312 67.2287 -130.4761 97.1862 -22.9539 -178.5679 -72.9439 -73.4037 32.2203 9.309 114.933 -38.0051 77.0363 -146.7294 -144.9044 -29.8631 106.3712 80.5774 -164.3812 -28.1469 -112.4228 9.5735 119.4153 137.3848 -100.6189 9.2228 140.1359 12.4058 -98.4834 -119.6771 112.5927 1.7035 11.0538 -116.6764 132.4344 -170.6284 -60.0912 -55.871 54.6662 46.6019 -66.3724 148.7912 -69.8964 177.1294 32.293 32.9958 -74.5207 147.6387 40.1222 -55.026 -162.2427 52.9618 -54.2549 -171.2939 -49.1684 52.697 -63.8399 58.2856 160.151 -132.9218 121.6567 -10.4644 -115.8859 100.847 -4.5745 -39.4056 59.1358 -173.3166 65.1811 163.7226 -68.7299 91.332 -27.1085 -139.4812 -70.2296 43.9024 158.9403 66.2943 -41.927 -158.3422 84.1831 -147.6292 -26.4422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1464.0468310143 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= 1.18D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00145 0.00215 0.00280 0.00314 0.00340 0.00379 0.00433 0.00451 0.00487 0.00564 0.00606 0.00620 0.00701 0.00722 0.00757 0.00985 0.01039 0.01097 0.01210 0.01257 0.01394 0.01527 0.01742 0.01916 0.02014 0.02202 0.02330 0.02470 0.02670 0.02772 0.02866 0.03075 0.03199 0.03358 0.03378 0.03494 0.03527 0.03638 0.03719 0.03797 0.03941 0.03987 0.04117 0.04199 0.04292 0.04335 0.04480 0.04579 0.04598 0.04614 0.04711 0.04757 0.04900 0.04988 0.05045 0.05224 0.05289 0.05359 0.05482 0.05498 0.05537 0.05584 0.05735 0.05838 0.06004 0.06012 0.06148 0.06191 0.06278 0.06370 0.06423 0.06620 0.06678 0.06749 0.06821 0.06900 0.07007 0.07063 0.07163 0.07216 0.07289 0.07435 0.07616 0.07760 0.07888 0.07931 0.08179 0.08481 0.08633 0.08786 0.08964 0.09316 0.09800 0.10524 0.10836 0.12273 0.13279 0.13635 0.15181 0.15920 0.32827 0.36117 0.36612 0.38949 0.39892 0.41416 0.42407 0.44735 0.45675 0.46796 0.47261 0.47876 0.48577 0.48817 0.49408 0.49692 0.50217 0.50390 0.50630 0.50727 0.50980 0.52293 0.54830 0.54860 0.54879 0.54921 0.54943 0.55022 0.55049 0.55077 0.58721 -1.15078147e-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 A110 A111 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 D139 D140 D141 D142 D143 D144 3.25629 1.84727 1.84945 1.85560 3.35394 1.82584 1.87404 1.82454 3.33354 3.38706 1.86180 1.82498 3.34981 3.46501 3.34194 1.85616 3.37389 3.41846 3.42041 1.82602 3.37523 1.82369 1.86864 1.85694 3.34942 1.94916 1.92506 1.96565 2.86830 2.95077 1.86416 1.86116 2.81387 3.32773 1.82375 1.85500 1.85613 3.32622 3.26241 1.82397 1.85371 3.42330 1.86573 1.85474 3.43824 3.44004 1.82419 1.85258 3.53474 1.86139 1.82354 1.85371 1.86280 1.87838 1.79518 1.81261 1.85235 1.83292 2.00992 2.01959 1.99341 1.75412 1.84799 1.94423 1.60560 1.99748 2.01383 2.00688 1.85009 1.83741 2.07562 1.63624 2.35124 1.40303 1.82757 1.93134 1.92879 1.67620 2.04762 1.83266 2.13086 1.89024 1.86159 1.86114 1.89071 1.88389 1.84243 1.84765 1.81781 1.74032 1.83700 1.92854 1.87020 2.08079 2.04556 1.98553 1.94777 1.51867 1.91807 1.68690 1.83436 1.94688 1.87220 1.74245 1.80599 1.73335 2.34946 2.76500 2.06303 2.00237 1.80664 1.85235 2.05443 1.64722 2.80326 1.56261 1.87950 2.14803 1.75083 2.21093 1.85871 1.82750 1.79135 1.82797 3.08866 3.09334 2.93119 2.98034 3.00181 3.09026 3.15940 3.06692 2.99214 3.12463 3.17561 3.09493 2.97026 3.28625 2.98016 2.93233 2.94425 3.07736 3.05664 3.05904 3.24064 3.07087 3.25616 3.26724 3.09004 3.14457 3.15348 3.21792 3.10031 3.13838 3.15314 3.05570 3.03331 3.03777 3.13825 3.10842 3.13530 3.01591 3.27950 3.30838 2.07214 -0.08356 -1.96554 -2.31651 1.81098 -0.07100 0.35865 -2.84116 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-0.00004 0.00018 -0.00017 -0.00033 -0.00029 0.00013 0.00012 0.00009 -0.00002 -0.00002 0.00000 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 0.00036 -0.00005 -0.00002 -0.00001 -0.00009 0.00018 0.00015 -0.00002 -0.00023 -0.00027 0.00014 -0.00002 0.00014 -0.00001 -0.00001 -0.00003 0.00002 -0.00009 0.00001 -0.00006 0.00038 -0.00009 -0.00003 -0.00004 0.00018 0.00036 -0.00001 -0.00002 -0.00002 0.00029 0.00006 -0.00002 0.00000 -0.00020 0.00000 -0.00003 -0.00006 0.00027 -0.00002 -0.00002 0.00016 -0.00003 -0.00002 -0.00003 -0.00003 0.00017 0.00012 -0.00000 -0.00006 -0.00019 0.00016 -0.00002 0.00021 -0.00013 -0.00002 -0.00014 0.00045 0.00001 0.00000 -0.00022 -0.00002 -0.00013 -0.00033 0.00012 0.00036 -0.00003 -0.00003 -0.00038 -0.00008 -0.00001 0.00026 0.00063 -0.00034 -0.00045 0.00001 0.00000 0.00002 0.00004 -0.00000 -0.00020 0.00003 -0.00006 -0.00004 -0.00042 -0.00001 -0.00011 -0.00016 0.00021 -0.00022 0.00031 0.00025 -0.00015 -0.00002 0.00023 -0.00009 -0.00006 -0.00009 -0.00006 0.00014 0.00006 0.00001 -0.00005 0.00011 0.00001 -0.00003 -0.00006 -0.00007 0.00012 0.00021 -0.00016 0.00019 -0.00034 0.00009 -0.00028 -0.00028 -0.00007 -0.00010 0.00003 0.00006 -0.00005 0.00003 -0.00004 0.00020 0.00024 -0.00009 -0.00008 -0.00003 -0.00012 0.00007 -0.00009 -0.00031 0.00012 -0.00000 -0.00005 0.00006 -0.00033 -0.00012 0.00001 0.00001 -0.00009 0.00004 0.00012 -0.00009 0.00010 0.00012 0.00010 0.00001 -0.00002 -0.00003 -0.00012 -0.00009 -0.00053 0.00003 0.00014 0.00007 -0.00005 -0.00005 0.00011 0.00030 0.00005 0.00021 0.00040 -0.00015 0.00001 -0.00000 0.00006 0.00022 0.00021 0.00004 -0.00005 -0.00002 -0.00013 -0.00022 -0.00019 -0.00019 0.00001 -0.00000 0.00020 -0.00013 0.00007 -0.00021 -0.00028 -0.00060 0.00002 -0.00005 -0.00037 0.00004 -0.00003 -0.00035 0.00014 0.00028 -0.00046 0.00002 0.00016 -0.00057 -0.00005 0.00009 -0.00064 -0.00017 -0.00003 -0.00032 -0.00028 -0.00014 -0.00043 -0.00047 -0.00033 -0.00062 0.00056 0.00019 0.00042 0.00006 0.00055 0.00019 -0.00008 0.00018 -0.00043 -0.00019 0.00007 -0.00054 -0.00004 0.00021 -0.00040 0.00008 0.00006 -0.00002 -0.00005 -0.00005 -0.00007 0.00005 -0.00006 0.00005 0.00005 -0.00006 0.00005 -0.00029 -0.00040 -0.00029 -0.00084 -0.00065 -0.00041 -0.00054 -0.00035 -0.00011 0.00020 0.00061 0.00027 0.00022 0.00063 0.00029 -0.00044 -0.00003 -0.00037 -0.00027 -0.00035 -0.00023 -0.00032 0.00042 0.00045 0.00042 0.00031 0.00033 0.00030 -0.00016 0.00011 -0.00013 0.00014 0.00028 0.00048 0.00029 0.00048 -0.00029 -0.00034 -0.00037 -0.00081 -0.00086 -0.00089 -0.00024 0.00014 -0.00011 0.00027 -0.00020 0.00018 0.00016 0.00039 0.00062 0.00039 0.00062 0.00085 0.00043 0.00026 0.00034 -0.00009 0.00012 0.00002 -0.00030 -0.00054 -0.00064 0.00019 0.00017 0.00011 3.25627 1.84725 1.84945 1.85558 3.35402 1.82583 1.87403 1.82453 3.33391 3.38701 1.86178 1.82497 3.34972 3.46519 3.34209 1.85614 3.37366 3.41819 3.42055 1.82601 3.37538 1.82368 1.86863 1.85691 3.34943 1.94907 1.92507 1.96559 2.86869 2.95069 1.86413 1.86111 2.81405 3.32809 1.82373 1.85498 1.85612 3.32651 3.26246 1.82396 1.85372 3.42310 1.86573 1.85471 3.43818 3.44031 1.82417 1.85256 3.53490 1.86137 1.82352 1.85369 1.86277 1.87855 1.79530 1.81261 1.85229 1.83273 2.01008 2.01958 1.99362 1.75399 1.84797 1.94409 1.60604 1.99750 2.01383 2.00666 1.85006 1.83727 2.07529 1.63636 2.35160 1.40300 1.82754 1.93096 1.92871 1.67619 2.04788 1.83328 2.13052 1.88979 1.86159 1.86114 1.89073 1.88393 1.84243 1.84745 1.81784 1.74026 1.83696 1.92812 1.87019 2.08068 2.04539 1.98574 1.94755 1.51898 1.91831 1.68675 1.83434 1.94711 1.87211 1.74238 1.80590 1.73330 2.34961 2.76507 2.06303 2.00232 1.80675 1.85235 2.05440 1.64716 2.80319 1.56273 1.87971 2.14787 1.75102 2.21059 1.85881 1.82722 1.79107 1.82790 3.08857 3.09336 2.93125 2.98029 3.00184 3.09022 3.15959 3.06716 2.99205 3.12456 3.17558 3.09481 2.97033 3.28616 2.97985 2.93245 2.94425 3.07731 3.05669 3.05871 3.24052 3.07089 3.25618 3.26715 3.09008 3.14468 3.15339 3.21803 3.10043 3.13849 3.15314 3.05568 3.03328 3.03765 3.13816 3.10789 3.13532 3.01605 3.27957 3.30833 2.07209 -0.08345 -1.96524 -2.31645 1.81119 -0.07060 0.35851 -2.84115 -1.40242 2.27944 -0.92021 0.51851 -0.58759 -2.94854 1.43316 -2.43240 1.48984 -0.41164 0.64176 -1.26964 -1.40872 2.96306 2.71278 0.80137 -2.40204 1.54166 -0.10978 -0.23391 -2.57340 2.05835 1.94146 -0.39803 -2.04947 -2.47401 -0.21740 1.94537 -0.20351 2.05310 -2.06732 1.79712 -2.22945 -0.06668 -0.40297 1.18329 -2.77715 1.69690 -3.00003 -0.67728 -2.16332 -0.57707 1.74568 -1.78976 0.04017 2.61564 -1.83762 0.18129 2.01122 0.94240 -1.34727 2.86432 -0.75944 -3.04911 1.16248 -2.24248 1.75103 -0.32056 3.13751 -1.27418 -1.31274 0.55876 -0.04442 1.82707 -0.67456 1.32030 -2.54361 -2.53814 -0.54328 1.87600 1.38594 -2.90239 -0.48311 -1.90554 0.39413 2.16878 2.36873 -1.61478 0.15986 2.47964 0.27903 -1.69706 -2.07412 2.00845 0.03236 0.26985 -1.93077 2.37633 -2.96268 -1.02723 -0.95866 0.97679 0.82704 -1.13597 2.64939 -1.20496 3.11522 0.61739 0.55597 -1.34108 2.56583 0.66878 -1.11169 -3.02337 0.78163 -1.13005 -3.02100 -0.77744 0.96384 -1.03233 1.21123 2.95251 -2.40114 2.00879 -0.15329 -2.02654 1.79410 -0.07916 -0.71841 1.02530 -3.07941 1.21672 2.96043 -1.14428 1.61647 -0.44379 -2.50403 -1.23920 0.75006 2.83691 1.15149 -0.73194 -2.82115 1.43660 -2.53509 -0.43192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001694 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.689383e-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 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 32 34 35 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 37 38 36 37 43 39 40 42 44 1.7232 0.9775 0.9787 0.9819 1.7748 0.9662 0.9917 0.9655 1.764 1.7924 0.9852 0.9657 1.7726 1.8336 1.7685 0.9822 1.7854 1.809 1.81 0.9663 1.7861 0.9651 0.9888 0.9827 1.7724 1.0315 1.0187 1.0402 1.5178 1.5615 0.9865 0.9849 1.489 1.761 0.9651 0.9816 0.9822 1.7602 1.7264 0.9652 0.9809 1.8115 0.9873 0.9815 1.8194 1.8204 0.9653 0.9803 1.8705 0.985 0.965 0.9809 0.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 16 16 16 36 36 37 32 31 31 31 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 43 37 43 43 35 34 39 40 39 40 40 42 44 44 107.6232 102.8563 103.8551 106.1317 105.0185 115.1598 115.7141 114.2139 100.5038 105.8822 111.3961 91.9939 114.4472 115.3839 114.9855 106.0021 105.2757 118.9243 93.7495 134.7162 80.3877 104.7119 110.6577 110.5116 96.039 117.32 105.0034 122.089 108.3028 106.661 106.6354 108.3297 107.9389 105.5636 105.8625 104.1528 99.7131 105.2521 110.4971 107.1546 119.2205 117.2017 113.7623 111.5988 87.0135 109.8971 96.6523 105.1011 111.548 107.2694 99.8348 103.4753 99.3137 134.6144 158.423 118.2027 114.7274 103.5129 106.1317 117.7101 94.3789 160.6152 89.5312 107.6873 123.0731 100.3153 126.6771 106.4964 104.7078 102.6366 104.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 1 6 10 23 17 17 20 4 17 12 4 29 10 6 6 1 26 1 14 10 1 6 10 23 17 17 20 4 17 12 4 29 10 6 6 1 26 1 2 5 7 11 16 18 19 21 22 25 27 28 31 33 39 42 43 44 45 46 2 5 7 11 16 18 19 21 22 25 27 28 31 33 39 42 43 44 45 14 4 14 29 35 41 32 23 20 20 26 26 38 32 38 41 35 41 10 26 14 4 14 29 35 41 32 23 20 20 26 26 38 32 38 41 35 41 10 4 2 16 6 3 2 4 1 6 1 8 2 1 3 1 1 6 7 3 1 4 2 16 6 3 2 4 1 6 1 8 2 1 3 1 1 6 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2353 167.9448 170.7608 171.991 177.0591 181.0203 175.7215 171.437 179.0283 181.9491 177.3265 170.1835 188.2884 170.7505 168.0103 168.693 176.3196 175.1324 175.27 185.6751 175.948 186.5643 187.1992 177.0464 180.1704 180.6809 184.3733 177.6347 179.8162 180.6614 175.0788 173.7959 174.0512 179.8085 178.0995 179.6393 172.7989 187.9016 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 D139 D140 D141 D142 D143 43 43 43 45 45 45 5 5 5 43 43 43 5 5 5 45 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 2 11 11 11 45 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 25 25 21 21 21 24 24 24 27 27 28 28 46 46 11 11 11 30 30 30 19 33 37 19 33 34 32 32 32 16 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 35 35 4 4 4 4 4 4 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 35 35 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 34 37 37 37 38 38 38 37 37 8 22 28 8 22 28 2 11 33 2 11 33 16 36 37 16 36 37 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 37 19 34 37 19 34 37 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 16 24 36 37 43 36 37 43 18 42 18 42 18 42 34 39 40 34 39 40 38 38 38 35 35 35 31 39 40 32 32 118.7249 -4.7874 -112.617 -132.726 103.7617 -4.0679 20.5494 -162.7863 -80.3527 130.5987 -52.737 29.6967 -33.6689 -168.9363 82.1153 -139.3586 85.374 -23.5744 36.781 -72.7457 -80.7138 169.7596 155.4378 45.9111 -137.6149 88.3464 -6.2556 -13.4032 -147.442 117.956 111.2351 -22.8037 -117.4057 -141.7585 -12.4719 111.4876 -11.6619 117.6247 -118.4159 102.9703 -127.7431 -3.7836 -23.0785 67.7992 -159.1007 97.2414 -171.8809 -38.7808 -123.9221 -33.0444 100.0557 -102.5776 2.2907 149.8409 -105.2908 10.3556 115.224 53.9997 -77.2032 164.1382 -43.5023 -174.7051 66.6362 -128.4824 100.3147 -18.3439 179.7612 -73.0084 -75.2134 32.017 -2.5427 104.6877 -38.652 75.6509 -145.741 -145.4273 -31.1245 107.4836 79.4253 -166.2719 -27.6638 -109.1317 22.6192 124.2851 135.7491 -92.5 9.1659 142.0614 15.9521 -97.25 -118.8512 115.0395 1.8375 15.4864 -110.6229 136.1751 -169.7338 -58.836 -54.9137 55.9841 47.3616 -65.112 151.7748 -69.0565 178.47 35.3568 31.8637 -76.8444 147.0186 38.3106 -63.7114 -173.2539 44.7677 -64.7748 -173.0744 -44.5245 55.2449 -59.102 69.4478 169.2172 -137.5615 115.087 -8.7765 -116.128 102.8059 -4.5456 -41.171 58.7228 -176.4724 69.6907 169.5845 -65.6108 92.5923 -25.4422 -143.49 -70.9959 42.9685 162.5419 65.9925 -41.9061 -161.6036 82.3001 -145.2594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0491729333 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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3.008960 4.280167 8.785562 4.412125 3.772088 5.659380 5.612889 5.186347 6.602106 3.582436 3.856534 8.370743 8.898534 5.655237 6.504102 2.357174 3.410742 4.183709 2.592128 3.951865 3.545081 3.971153 3.273248 3.625283 3.430942 5.712185 6.638395 5.169120 4.709262 4.563517 4.465979 1.819439 2.206028 2.604237 0.980343 1.555244 0.000000 5.865613 3.832884 8.868351 6.666721 6.296561 2.749398 3.206768 7.605454 3.308950 3.762585 3.298381 8.540177 8.694568 4.433628 5.167648 6.489218 4.288532 4.253090 3.550770 6.515470 6.706969 6.534053 7.207241 7.358474 5.175756 5.943588 6.857209 6.120155 2.779579 3.228067 1.811533 2.756826 2.940163 1.820389 5.340124 5.615650 4.374811 0.000000 5.919682 3.521553 8.068940 6.371084 6.117119 1.772641 2.321027 7.303541 2.343474 3.703552 3.386086 7.770116 7.880939 3.748623 4.477594 6.758142 4.077287 3.811183 3.478330 6.338448 6.671564 6.310417 7.402373 7.604692 4.980840 5.279209 6.145623 5.585303 3.179900 3.830653 2.310011 3.002301 3.044699 2.219509 5.735901 6.144367 4.777339 0.985006 0.000000 6.766499 4.784866 9.542651 7.520394 7.182525 3.238670 3.873228 8.470670 3.607024 4.722963 4.219109 9.277187 9.422450 5.268352 5.975526 7.070221 4.784784 4.764181 4.144402 7.137877 7.312454 7.254044 7.763263 7.809643 5.737951 6.730276 7.624711 6.949263 3.448517 3.791586 2.474011 3.494573 3.826947 2.518629 5.989641 6.203183 5.020647 0.964977 1.562441 0.000000 5.787433 4.302269 4.793727 4.471749 4.862158 2.800220 2.949947 5.283369 3.376427 4.846206 5.339503 4.805415 5.194226 3.598777 4.394160 6.229945 2.548481 1.517841 2.980142 4.114645 4.917833 4.115873 6.402405 6.692473 3.040306 2.739699 3.365657 3.236105 6.297288 6.964752 5.699875 4.062011 4.089823 4.171845 6.131805 6.969387 5.441678 4.597224 3.868780 5.096202 0.000000 5.893092 3.897474 5.340265 4.964951 5.204614 1.833602 2.111507 5.816497 2.411005 4.488401 4.834811 5.263112 5.503443 3.141856 3.934441 6.595468 2.944911 2.005524 3.097619 4.826324 5.544634 4.782293 6.894110 7.179046 3.626771 3.109341 3.793732 3.682699 5.606067 6.329045 4.976959 3.863703 3.837567 3.773590 6.243813 7.007235 5.458747 3.863435 3.041405 4.348637 0.980941 0.000000 0.977533 3.806137 8.007414 3.135961 2.223686 6.261726 5.872323 3.671093 7.205644 3.117544 3.753972 7.430486 7.954769 5.237282 5.912067 2.861758 4.379992 4.899551 3.719092 3.963267 3.654896 3.484022 3.599887 4.381791 4.035071 5.061187 5.851476 4.304023 5.187981 5.153089 5.282194 3.140060 2.780003 4.039370 1.870504 2.471812 2.177125 5.647529 5.824632 6.485450 5.863252 5.982430 0.000000 5.293151 3.886675 4.029481 3.766622 4.225637 3.112784 2.937418 4.517920 3.718683 4.504842 5.127824 3.927570 4.342210 3.072380 3.813589 6.183096 2.915776 1.982472 3.250200 3.948821 4.801996 3.727778 6.349871 6.771059 3.144607 1.760160 2.397643 2.335851 6.310202 7.000182 5.847000 4.211365 4.035363 4.469912 6.069370 6.942995 5.467606 5.018100 4.287790 5.645633 0.985752 1.557515 5.511686 0.000000 0.978688 2.440249 7.340893 3.067086 2.162770 5.376269 4.815884 3.655722 6.261811 1.808970 2.595671 6.665031 7.037462 3.942295 4.515544 4.250016 4.567659 4.789383 3.844061 4.597828 4.595229 3.954386 4.951847 5.715160 4.418269 4.293309 5.082697 3.696227 4.279078 4.453147 4.499622 3.104436 2.319782 3.833945 3.119004 3.653759 3.000126 5.103714 5.134326 6.033641 5.400561 5.358165 1.539998 4.935050 0.000000 4.523499 2.244212 4.445745 3.744165 3.855161 3.130102 2.281156 4.374848 3.691575 3.139691 3.779526 3.853831 3.914625 0.988844 1.567274 6.803948 4.459729 3.797930 4.249881 5.247517 5.920044 4.648770 7.200487 7.819551 4.642733 1.726391 2.343791 2.278943 5.156736 5.941096 5.035042 4.393890 3.712046 4.635048 6.178853 6.933113 5.623291 4.962737 4.264305 5.793537 3.128028 2.934018 5.074793 2.400406 3.913573 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2354,1.2517,-2.4383;-.2582,-1.633,-1.6108;-5.7632,1.5315,.1008;-.9211,2.3761,-1.2365;-.1433,1.9927,-1.7177;-1.1164,-2.9402,1.3821;-1.4343,-2.7351,.4725;-1.2833,3.0599,-1.8139;-1.64,-3.6946,1.6812;.6718,-1.3994,-1.8225;1.1765,-2.2414,-1.7901;-5.3423,1.2724,-.7295;-5.8608,.5198,-1.0432;-1.908,-1.9711,-1.0505;-2.5085,-2.3985,-1.6735;3.0082,3.0225,.2924;.3978,.7921,2.1729;-.5271,.3363,2.2;.9689,.2544,1.523;.113,3.107,1.1948;1.0256,3.4431,1.0292;-.2727,2.9398,.3042;2.7016,3.8659,.6927;3.1998,3.9526,1.5147;.2798,1.7482,1.7804;-2.723,.4937,-.2924;-3.6449,.7908,-.452;-2.1285,1.1809,-.6652;2.0922,-3.7437,-1.365;3.0312,-3.6195,-1.5504;2.01,-3.6552,-.3915;1.8428,-.596,.5475;1.3633,-.7898,-.2935;1.9568,-1.4815,.9552;3.3164,1.4807,-.5259;4.2237,1.274,-.7828;2.9807,.6908,-.0522;1.6169,-3.2311,1.3253;.6359,-3.2061,1.4103;1.9446,-3.7348,2.0803;-1.8745,-.3617,2.1682;-1.6621,-1.3063,2.0103;2.0011,1.4204,-1.8544;-2.2608,-.0462,1.3179;1.0563,.2968,-2.3199;-2.2956,-1.0847,-.8459; 0.2637618 0.2597156 0.1815086 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= 517 513 517 517 517 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= 1.32D-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= 517 517 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 -3.64263920e-01 -3.38239800e+00 8.09727092e-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 0.001299688 -0.000528812 0.001981238 -0.001406010 -0.000597277 0.000384970 0.000019463 -0.002628834 -0.003030853 -0.000896626 -0.000082254 -0.001144175 0.000464869 -0.000231992 0.000263753 0.001124603 0.000038503 -0.001715311 0.000781547 -0.000238093 0.001952929 0.001066307 -0.001912523 0.001667098 -0.002725464 0.000149753 -0.000684800 0.002023751 -0.000229830 0.000777930 -0.000426049 0.000218186 0.000104659 0.001969160 0.000837209 0.000474447 -0.002763302 0.000266181 0.003002830 -0.000005634 0.001132560 -0.001097903 -0.001573544 0.000053965 0.002197306 -0.000974791 0.002502180 0.001809192 0.000037525 -0.001061070 -0.001755009 0.002209899 0.001130811 -0.000447757 0.000193568 -0.000521043 -0.000433238 0.001652589 -0.002752671 0.000002380 0.000493778 -0.000237218 -0.000133270 -0.000393228 -0.000205033 0.001345664 0.001561200 -0.001816061 0.000471249 0.000830279 0.000114828 -0.003150446 -0.001870024 0.002043892 -0.000850229 -0.000380938 -0.000269555 -0.000491621 0.000290427 -0.000002089 0.000250811 0.001375985 -0.000054782 0.000135679 -0.001371328 -0.000309628 0.002459592 0.002284629 0.002874383 0.000173330 -0.000748479 -0.001396960 -0.003429079 0.001738185 0.001017927 0.000723090 0.000065737 0.000291073 0.000831649 -0.000672692 0.000341087 -0.000336251 0.001144621 -0.002249838 0.001677367 0.001589504 0.002289122 0.000127388 -0.003463273 0.000110747 -0.000962083 0.002136253 0.001459189 0.001711387 -0.001469549 -0.002166227 0.000216539 -0.000974404 0.001540082 -0.002199040 -0.002081884 -0.001972977 -0.001149412 -0.001552468 0.001771555 0.000019425 0.001982352 0.001432331 -0.002923612 0.000117692 -0.000316894 0.001469871 -0.002955332 0.001639286 -0.000129592 0.000251408 -0.001473188 -0.000168094 0.003463273 0.001452510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67170565497 -1147.67170619092 -0.000000535954 -1147.67170618405 0.000000006877 -1147.67170620070 -0.000000016652 -1147.67170620085 -0.000000000147 -1147.67170620 5 1.143716408394e+03 -5.595584582096e+03 1.853221254787e+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) PT38850.300S Tue Nov 5 13:27:28 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 -0.732291 0.423095 0.321018 -0.775021 0.455403 -0.731824 0.407523 0.337127 0.347892 -0.856535 0.425248 -0.635281 0.321447 -0.766987 0.353133 0.408741 -0.738052 0.506782 0.477125 -0.801846 0.442487 0.410595 -0.721181 0.310104 0.502993 -0.898025 0.518324 0.400551 -0.693057 0.304477 0.394947 -0.743106 0.403735 0.403394 -0.686674 0.343882 0.351106 -0.752267 0.404546 0.354292 -0.761664 0.381322 0.358981 0.420687 0.375638 0.427215 1.00000 -19.16709 -19.14050 -19.13587 -19.13550 -19.13337 -19.13336 -19.13295 -19.13174 -19.12612 -19.12592 -19.12579 -19.12418 -19.12307 -19.11972 -19.11763 -1.07249 -1.03532 -1.03177 -1.02989 -1.02666 -1.02296 -1.02185 -1.01781 -1.01468 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0.30722 0.31284 0.31733 0.32161 0.32795 0.33065 0.34689 0.35243 0.36708 0.37544 0.38186 0.39626 0.41725 0.42327 0.42917 0.44316 0.44464 0.45984 0.46460 0.47398 0.47862 0.48307 0.48976 0.50319 0.51507 0.52205 0.53188 0.53542 0.53902 0.54462 0.55933 0.56134 0.57256 0.57496 0.58211 0.58466 0.58918 0.59886 0.60038 0.60659 0.62014 0.62608 0.63957 0.64574 0.64756 0.66248 0.66738 0.67097 0.67723 0.68410 0.69231 0.69654 0.70168 0.71022 0.73294 0.92340 0.93500 0.94425 0.95314 0.95811 0.96607 0.97090 0.97858 0.98391 0.99663 1.00269 1.01087 1.01475 1.02131 1.02609 1.02959 1.03644 1.03924 1.04570 1.04787 1.05608 1.06028 1.06357 1.07330 1.07957 1.08144 1.08326 1.08702 1.09575 1.10149 1.10862 1.11900 1.12032 1.12395 1.12658 1.13234 1.13413 1.14362 1.15185 1.15481 1.16356 1.17111 1.18628 1.18976 1.19715 1.21989 1.22832 1.23828 1.26105 1.28244 1.28583 1.28674 1.29010 1.29911 1.30083 1.30750 1.31449 1.31854 1.32290 1.32746 1.33438 1.33970 1.34798 1.35019 1.35928 1.37204 1.37716 1.38353 1.38677 1.39340 1.39972 1.40412 1.41583 1.42879 1.43197 1.44728 1.45631 1.46046 1.48109 1.49438 1.50476 1.51364 1.52215 1.52984 1.53837 1.55046 1.56593 1.57286 1.57446 1.57976 1.58673 1.59655 1.60280 1.60900 1.61947 1.62468 1.63901 1.64053 1.65225 1.66244 1.66670 1.68224 1.69245 1.70108 1.71336 1.72155 1.72801 1.74405 1.74603 1.76033 1.77012 1.77937 1.78880 1.80223 1.81012 1.82652 1.84541 1.85042 1.87383 1.89358 1.90714 1.96920 2.02401 2.02608 2.02939 2.03701 2.04442 2.04966 2.05472 2.08591 2.20495 2.20761 2.21777 2.23513 2.24091 2.25884 2.27720 2.28715 2.29680 2.31837 2.32726 2.33538 2.34084 2.35408 2.37097 2.38064 2.39112 2.40466 2.42860 2.43116 2.45627 2.49438 2.51012 2.54391 2.54805 2.56326 2.56608 2.58278 2.59371 2.59666 2.61156 2.62805 2.67800 2.69340 2.70072 2.71194 2.71614 2.72777 2.74363 2.75857 2.76232 2.76310 2.78001 2.79089 2.79592 2.82026 2.83045 2.83639 2.85670 2.86671 2.87520 2.89115 2.93301 2.95054 3.07422 3.08152 3.08658 3.08976 3.09095 3.09380 3.10079 3.10337 3.11061 3.11330 3.11666 3.12063 3.12520 3.13613 3.13805 3.14070 3.14238 3.15613 3.16020 3.16283 3.16561 3.16834 3.17281 3.18158 3.18550 3.19571 3.20077 3.21120 3.28108 3.29048 3.29296 3.29801 3.30583 3.30820 3.31375 3.31500 3.32454 3.32685 3.33475 3.33684 3.34423 3.34807 3.37198 3.39187 3.52237 3.66624 3.67814 3.68601 3.70017 3.71026 3.71571 3.72371 3.73185 3.73335 3.73773 3.75245 3.77158 3.77667 3.79245 3.86708 3.89297 3.89576 3.90372 3.91390 3.91790 3.92368 3.92832 3.93564 3.94310 3.94915 3.95018 3.96014 3.97013 3.97389 4.01108 4.96709 4.97823 5.00305 5.00877 5.01411 5.03006 5.03171 5.04287 5.04838 5.05722 5.06861 5.07259 5.08535 5.10622 5.19045 5.37299 5.38075 5.38588 5.39308 5.42422 5.43605 5.45614 5.46377 5.47078 5.47925 5.48758 5.51037 5.52480 5.54266 5.58970 5.64973 5.65611 5.65704 5.66388 5.66655 5.67507 5.68672 5.70295 5.72183 5.73313 5.74510 5.75294 5.75875 5.77784 5.78634 49.85990 49.86835 49.87368 49.88906 49.90130 49.91244 49.92066 49.92938 49.93149 49.93664 49.94442 49.95643 49.96244 49.97753 49.98497 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 -0.741637 0.433320 0.323670 -0.756004 0.431892 -0.721728 0.400074 0.340681 0.349757 -0.853640 0.421420 -0.643217 0.321845 -0.765862 0.351208 0.406665 -0.713206 0.504676 0.488746 -0.796637 0.428364 0.406000 -0.729857 0.316361 0.503161 -0.887521 0.505752 0.399761 -0.708938 0.308871 0.400366 -0.739674 0.390920 0.405625 -0.698727 0.346829 0.360299 -0.747437 0.399873 0.356985 -0.763181 0.382475 0.362326 0.415313 0.379034 0.424996 1.00000 -1.09575957e+00 -3.20819317e+00 8.64454932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7851 -8.1544 2.1972 8.8927 -16.2620 -80.7577 -105.3930 2.8940 15.3458 -11.8828 51.2089 -13.2868 -37.9221 2.8940 15.3458 -11.8828 -144.4218 -121.9963 20.8881 -24.8959 -30.9422 -10.5444 5.6061 -32.2800 63.3576 4.2210 -858.1852 -3198.3568 -1452.9105 -12.7968 -2.0835 -10.8423 -334.1977 158.0808 -52.5111 -795.5616 -666.2247 -586.0908 160.1399 147.7033 23.3390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6717062 8.113E-9 1.011E-5 6.943994,10.6747936,-17.6187876,17.9226673,-10.9701862,-26.5705586 C01 [X(H31O15)] -3.3559851 0.9327141 -0.3284557 0.000009386 -0.000004445 -0.000015833 0.000010173 0.000006492 -0.000008252 0.000000948 0.000002814 0.000000022 -0.000005065 -0.000013581 0.000015124 -0.000000359 0.000004186 -0.000006414 -0.000015018 0.000005549 0.000019716 -0.000003379 0.000003133 0.000006545 0.000007966 0.000004248 -0.000009650 0.000003239 -0.000000955 0.000008417 -0.000000618 0.000006087 0.000009927 -0.000001528 -0.000005828 0.000002109 0.000002328 -0.000001552 -0.000000015 0.000009441 -0.000003135 0.000001865 0.000033705 0.000000483 0.000032849 -0.000009338 -0.000002260 -0.000005297 0.000002022 -0.000003565 -0.000009088 0.000020118 -0.000011670 -0.000004626 -0.000018539 0.000009287 0.000003698 -0.000000193 0.000010271 0.000010430 0.000013533 0.000006588 -0.000000723 -0.000013063 -0.000014735 -0.000004646 -0.000006070 0.000004104 -0.000027239 0.000004261 0.000008645 -0.000010650 -0.000008897 0.000003517 -0.000010053 -0.000021306 0.000002657 0.000002549 0.000025604 -0.000018584 -0.000002730 -0.000006017 0.000003411 0.000001162 0.000003222 0.000009576 -0.000002602 0.000011454 0.000003495 0.000013465 -0.000007262 0.000002169 0.000002262 0.000003807 -0.000003165 0.000000790 -0.000014189 0.000007208 0.000001504 0.000007813 -0.000005447 -0.000004260 0.000000805 -0.000007573 -0.000003531 -0.000002274 0.000013230 -0.000012705 -0.000003063 -0.000006434 -0.000003475 0.000005843 -0.000004456 -0.000012815 -0.000014174 -0.000000554 0.000022714 0.000003894 0.000004294 0.000002158 0.000001909 0.000001675 0.000007105 -0.000016634 -0.000003792 0.000007484 0.000016274 -0.000013373 -0.000009397 -0.000006927 -0.000008363 0.000016703 0.000001669 0.000009853 -0.000016900 -0.000000512 -0.000004495 -0.000005329 -0.000024990 0.000004988 -0.000002368 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2394,.6592,1.9292;-1.0782,1.0955,1.7293;-2.07,-5.3998,1.4563;1.6443,-1.9165,1.3203;1.8868,-.9919,1.5844;-3.2522,.6553,-.8169;-3.0732,.4585,.1317;2.1059,-2.5008,1.9349;-4.2134,.651,-.9109;-.318,1.7127,1.6557;-.7059,2.6066,1.5322;-1.8561,-4.7598,2.1478;-2.6802,-4.6448,2.6391;-2.4064,-.0807,1.6783;-2.952,-.1672,2.4696;4.0609,.4366,-1.2906;.3989,-.5864,-2.2225;-.4947,-1.0299,-1.9605;.438,.3042,-1.7295;2.2855,-2.0228,-1.3428;3.1072,-1.49,-1.4616;2.1264,-2.0501,-.3713;4.4689,-.3873,-1.6374;4.6429,-.2113,-2.5702;1.1754,-1.1821,-1.8701;-1.0788,-2.3477,1.0363;-1.3328,-3.2095,1.4317;-.1145,-2.2338,1.1848;-1.4691,4.1433,.9558;-.7963,4.8288,.8609;-1.6567,3.841,.0416;.4719,1.6799,-.9917;.2275,1.5869,-.0396;-.2542,2.2269,-1.3617;3.1904,1.7644,-.5027;3.5981,2.6394,-.5005;2.27,1.8936,-.8147;-1.9159,2.954,-1.5165;-2.4725,2.1648,-1.3226;-2.2927,3.3687,-2.3022;-1.8081,-1.6419,-1.5085;-2.4024,-.8755,-1.3613;2.6822,1.0374,1.1441;-1.5932,-1.9699,-.604;1.3542,1.0767,1.9229;-1.9679,-.956,1.5392; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF138 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2394,.6592,1.9292;-1.0782,1.0955,1.7293;-2.07,-5.3998,1.4563;1.6443,-1.9165,1.3203;1.8868,-.9919,1.5844;-3.2522,.6553,-.8169;-3.0732,.4585,.1317;2.1059,-2.5008,1.9349;-4.2134,.651,-.9109;-.318,1.7127,1.6557;-.7059,2.6066,1.5322;-1.8561,-4.7598,2.1478;-2.6802,-4.6448,2.6391;-2.4064,-.0807,1.6783;-2.952,-.1672,2.4696;4.0609,.4366,-1.2906;.3989,-.5864,-2.2225;-.4947,-1.0299,-1.9605;.438,.3042,-1.7295;2.2855,-2.0228,-1.3428;3.1072,-1.49,-1.4616;2.1264,-2.0501,-.3713;4.4689,-.3873,-1.6374;4.6429,-.2113,-2.5702;1.1754,-1.1821,-1.8701;-1.0788,-2.3477,1.0363;-1.3328,-3.2095,1.4317;-.1145,-2.2338,1.1848;-1.4691,4.1433,.9558;-.7963,4.8288,.8609;-1.6567,3.841,.0416;.4719,1.6799,-.9917;.2275,1.5869,-.0396;-.2542,2.2269,-1.3617;3.1904,1.7644,-.5027;3.5981,2.6394,-.5005;2.27,1.8936,-.8147;-1.9159,2.954,-1.5165;-2.4725,2.1648,-1.3226;-2.2927,3.3687,-2.3022;-1.8081,-1.6419,-1.5085;-2.4024,-.8755,-1.3613;2.6822,1.0374,1.1441;-1.5932,-1.9699,-.604;1.3542,1.0767,1.9229;-1.9679,-.956,1.5392; Optimization 14H2OH3O CONF138 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/CONF138/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 4 4 4 4 6 6 6 6 7 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 26 29 29 31 32 32 32 34 35 35 35 38 38 41 41 5 43 45 10 14 12 5 8 22 28 7 9 39 42 14 11 33 45 29 13 27 15 46 23 35 18 19 25 41 32 21 22 25 23 24 27 28 44 46 30 31 38 33 34 37 38 36 37 43 39 40 42 44 1.7232 0.9775 0.9787 0.9819 1.7748 0.9662 0.9917 0.9655 1.764 1.7924 0.9852 0.9657 1.7726 1.8336 1.7685 0.9822 1.7854 1.809 1.81 0.9663 1.7861 0.9651 0.9888 0.9827 1.7724 1.0315 1.0187 1.0402 1.5178 1.5615 0.9865 0.9849 1.489 1.761 0.9651 0.9816 0.9822 1.7602 1.7264 0.9652 0.9809 1.8115 0.9873 0.9815 1.8194 1.8204 0.9653 0.9803 1.8705 0.985 0.965 0.9809 0.9858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 43 5 5 5 8 8 22 7 7 7 9 9 39 2 2 2 11 11 33 3 3 13 2 2 2 7 7 15 18 18 19 21 21 22 16 16 21 27 27 27 28 28 44 11 11 30 19 19 19 33 33 34 32 16 16 16 36 36 37 32 31 31 31 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 37 38 38 38 38 38 38 41 41 41 43 45 45 8 22 28 22 28 28 9 39 42 39 42 42 11 33 45 33 45 45 13 27 27 7 15 46 15 46 46 19 25 25 22 25 25 21 24 24 28 44 46 44 46 46 30 31 31 33 34 37 34 37 37 38 36 37 43 37 43 43 35 34 39 40 39 40 40 42 44 44 107.6232 102.8563 103.8551 106.1317 105.0185 115.1598 115.7141 114.2139 100.5038 105.8822 111.3961 91.9939 114.4472 115.3839 114.9855 106.0021 105.2757 118.9243 93.7495 134.7162 80.3877 104.7119 110.6577 110.5116 96.039 117.32 105.0034 122.089 108.3028 106.661 106.6354 108.3297 107.9389 105.5636 105.8625 104.1528 99.7131 105.2521 110.4971 107.1546 119.2205 117.2017 113.7623 111.5988 87.0135 109.8971 96.6523 105.1011 111.548 107.2694 99.8348 103.4753 99.3137 134.6144 158.423 118.2027 114.7274 103.5129 106.1317 117.7101 94.3789 160.6152 89.5312 107.6873 123.0731 100.3153 126.6771 106.4964 104.7078 102.6366 104.7352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 6 10 23 17 17 20 4 17 12 4 29 10 6 6 1 26 1 14 10 1 6 10 23 17 17 20 4 17 12 4 29 10 6 6 1 26 1 14 2 5 7 11 16 18 19 21 22 25 27 28 31 33 39 42 43 44 45 46 2 5 7 11 16 18 19 21 22 25 27 28 31 33 39 42 43 44 45 46 14 4 14 29 35 41 32 23 20 20 26 26 38 32 38 41 35 41 10 26 14 4 14 29 35 41 32 23 20 20 26 26 38 32 38 41 35 41 10 26 4 2 16 6 3 2 4 1 6 1 8 2 1 3 1 1 6 7 3 1 4 2 16 6 3 2 4 1 6 1 8 2 1 3 1 1 6 7 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2353 167.9448 170.7608 171.991 177.0591 181.0203 175.7215 171.437 179.0283 181.9491 177.3265 170.1835 188.2884 170.7505 168.0103 168.693 176.3196 175.1324 175.27 185.6751 175.948 186.5643 187.1992 177.0464 180.1704 180.6809 184.3733 177.6347 179.8162 180.6614 175.0788 173.7959 174.0512 179.8085 178.0995 179.6393 172.7989 187.9016 189.5564 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 D139 D140 D141 D142 D143 D144 43 43 43 45 45 45 5 5 5 43 43 43 5 5 5 45 45 45 5 5 8 8 28 28 5 5 5 8 8 8 22 22 22 9 9 9 39 39 39 42 42 42 7 7 7 9 9 9 42 42 42 7 7 9 9 39 39 11 11 11 33 33 33 45 45 45 2 2 33 33 45 45 2 2 2 11 11 11 45 45 45 3 3 3 13 13 13 2 2 2 7 7 7 15 15 15 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 25 25 21 21 21 24 24 24 27 27 28 28 46 46 11 11 11 30 30 30 19 33 37 19 33 34 32 32 32 16 36 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 35 35 35 4 4 4 4 4 4 10 10 10 10 10 10 35 35 35 35 35 35 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 35 35 35 35 35 35 41 41 41 41 41 41 38 38 38 38 38 38 34 34 34 37 37 37 38 38 38 37 37 37 8 22 28 8 22 28 2 11 33 2 11 33 16 36 37 16 36 37 21 25 21 25 21 25 27 44 46 27 44 46 27 44 46 2 15 46 2 15 46 2 15 46 31 34 40 31 34 40 31 34 40 18 44 18 44 18 44 7 15 46 7 15 46 7 15 46 30 31 30 31 30 31 19 34 37 19 34 37 19 34 37 28 44 46 28 44 46 27 28 44 27 28 44 27 28 44 21 22 21 22 33 34 37 33 34 37 42 44 42 44 16 24 16 24 36 37 43 36 37 43 18 42 18 42 18 42 34 39 40 34 39 40 38 38 38 35 35 35 31 39 40 32 32 32 118.7249 -4.7874 -112.617 -132.726 103.7617 -4.0679 20.5494 -162.7863 -80.3527 130.5987 -52.737 29.6967 -33.6689 -168.9363 82.1153 -139.3586 85.374 -23.5744 36.781 -72.7457 -80.7138 169.7596 155.4378 45.9111 -137.6149 88.3464 -6.2556 -13.4032 -147.442 117.956 111.2351 -22.8037 -117.4057 -141.7585 -12.4719 111.4876 -11.6619 117.6247 -118.4159 102.9703 -127.7431 -3.7836 -23.0785 67.7992 -159.1007 97.2414 -171.8809 -38.7808 -123.9221 -33.0444 100.0557 -102.5776 2.2907 149.8409 -105.2908 10.3556 115.224 53.9997 -77.2032 164.1382 -43.5023 -174.7051 66.6362 -128.4824 100.3147 -18.3439 179.7612 -73.0084 -75.2134 32.017 -2.5427 104.6877 -38.652 75.6509 -145.741 -145.4273 -31.1245 107.4836 79.4253 -166.2719 -27.6638 -109.1317 22.6192 124.2851 135.7491 -92.5 9.1659 142.0614 15.9521 -97.25 -118.8512 115.0395 1.8375 15.4864 -110.6229 136.1751 -169.7338 -58.836 -54.9137 55.9841 47.3616 -65.112 151.7748 -69.0565 178.47 35.3568 31.8637 -76.8444 147.0186 38.3106 -63.7114 -173.2539 44.7677 -64.7748 -173.0744 -44.5245 55.2449 -59.102 69.4478 169.2172 -137.5615 115.087 -8.7765 -116.128 102.8059 -4.5456 -41.171 58.7228 -176.4724 69.6907 169.5845 -65.6108 92.5923 -25.4422 -143.49 -70.9959 42.9685 162.5419 65.9925 -41.9061 -161.6036 82.3001 -145.2594 -24.7537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00031 0.00045 0.00052 0.00067 0.00077 0.00088 0.00093 0.00116 0.00127 0.00137 0.00150 0.00170 0.00188 0.00208 0.00233 0.00244 0.00265 0.00305 0.00329 0.00366 0.00388 0.00397 0.00412 0.00414 0.00450 0.00461 0.00496 0.00519 0.00535 0.00556 0.00585 0.00605 0.00630 0.00660 0.00673 0.00694 0.00727 0.00758 0.00768 0.00796 0.00825 0.00850 0.00890 0.00899 0.00946 0.00961 0.00999 0.01038 0.01055 0.01092 0.01115 0.01141 0.01155 0.01166 0.01176 0.01233 0.01251 0.01257 0.01293 0.01309 0.01326 0.01363 0.01387 0.01392 0.01427 0.01493 0.01518 0.01576 0.01602 0.01619 0.01686 0.01707 0.01745 0.01804 0.01834 0.01911 0.01947 0.02055 0.02128 0.02303 0.02411 0.02527 0.02858 0.03175 0.03546 0.03769 0.03859 0.03937 0.04031 0.04165 0.04274 0.04638 0.04870 0.05144 0.05329 0.05407 0.05511 0.05821 0.06388 0.07551 0.26252 0.28026 0.28976 0.32464 0.33441 0.35334 0.36810 0.39284 0.40266 0.41327 0.42101 0.43329 0.43787 0.43894 0.44645 0.44969 0.45145 0.45654 0.45750 0.46187 0.46547 0.46885 0.52259 0.52464 0.52587 0.52633 0.52674 0.52684 0.52705 0.52754 0.52790 Angle between quadratic step and forces= 66.70 degrees. 1 2 3 0.00161475 0.00000258 0.00000000 0.00000241 0.00000094 0.00000094 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 A110 A111 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 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2354,1.2517,-2.4383;-.2582,-1.633,-1.6108;-5.7632,1.5315,.1008;-.9211,2.3761,-1.2365;-.1433,1.9927,-1.7177;-1.1164,-2.9402,1.3821;-1.4343,-2.7351,.4725;-1.2833,3.0599,-1.8139;-1.64,-3.6946,1.6812;.6718,-1.3994,-1.8225;1.1765,-2.2414,-1.7901;-5.3423,1.2724,-.7295;-5.8608,.5198,-1.0432;-1.908,-1.9711,-1.0505;-2.5085,-2.3985,-1.6735;3.0082,3.0225,.2924;.3978,.7921,2.1729;-.5271,.3363,2.2;.9689,.2544,1.523;.113,3.107,1.1948;1.0256,3.4431,1.0292;-.2727,2.9398,.3042;2.7016,3.8659,.6927;3.1998,3.9526,1.5147;.2798,1.7482,1.7804;-2.723,.4937,-.2924;-3.6449,.7908,-.452;-2.1285,1.1809,-.6652;2.0922,-3.7437,-1.365;3.0312,-3.6195,-1.5504;2.01,-3.6552,-.3915;1.8428,-.596,.5475;1.3633,-.7898,-.2935;1.9568,-1.4815,.9552;3.3164,1.4807,-.5259;4.2237,1.274,-.7828;2.9807,.6908,-.0522;1.6169,-3.2311,1.3253;.6359,-3.2061,1.4103;1.9446,-3.7348,2.0803;-1.8745,-.3617,2.1682;-1.6621,-1.3063,2.0103;2.0011,1.4204,-1.8544;-2.2608,-.0462,1.3179;1.0563,.2968,-2.3199;-2.2956,-1.0847,-.8459; 0.2637618 0.2597156 0.1815086 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= 1.32D-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= 517 517 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67170620091 -1147.67170620 1 1.143716407523e+03 -5.595584576761e+03 1.853221250322e+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. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. 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= 6.33D+01 1.47D+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= 1.93D+00 1.39D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.89D-02 1.20D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.76D-05 3.83D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.17D-08 1.89D-05. 80 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.75D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.91D-14 2.37D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 5.89D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 775 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.587 -0.413 168.158 -0.375 -0.255 158.918 156.672 -0.190 155.460 0.485 -0.694 148.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19064.400S Tue Nov 5 14:08:06 2024 -19.16709 -19.14050 -19.13587 -19.13550 -19.13337 -19.13337 -19.13295 -19.13174 -19.12612 -19.12592 -19.12578 -19.12418 -19.12307 -19.11972 -19.11763 -1.07249 -1.03532 -1.03177 -1.02989 -1.02666 -1.02296 -1.02185 -1.01781 -1.01468 -1.01238 -1.01051 -1.00485 -1.00223 -0.99862 -0.99511 -0.56851 -0.56595 -0.55329 -0.55037 -0.54608 -0.54320 -0.54154 -0.54085 -0.53761 -0.53680 -0.53512 -0.53419 -0.53197 -0.53161 -0.53031 -0.52252 -0.44979 -0.44471 -0.43542 -0.43433 -0.42548 -0.41758 -0.41049 -0.40855 -0.40396 -0.40243 -0.39857 -0.38800 -0.38458 -0.38112 -0.36820 -0.34116 -0.33630 -0.33569 -0.33363 -0.33255 -0.33152 -0.33082 -0.32965 -0.32835 -0.32589 -0.32413 -0.32361 -0.32172 -0.31846 -0.00391 0.02127 0.02247 0.04451 0.04717 0.05392 0.06440 0.06909 0.07617 0.08843 0.09698 0.09982 0.10393 0.11082 0.11211 0.11600 0.11816 0.12606 0.12845 0.13269 0.13661 0.14101 0.14696 0.14959 0.15400 0.15895 0.16313 0.16579 0.16997 0.17359 0.17634 0.18041 0.18399 0.18502 0.19378 0.20065 0.20133 0.20568 0.20954 0.21329 0.21469 0.22017 0.22538 0.23057 0.23465 0.23879 0.24521 0.24854 0.24896 0.25295 0.25620 0.25937 0.26284 0.26490 0.27019 0.27210 0.27380 0.27504 0.27667 0.27809 0.28266 0.28675 0.28776 0.29291 0.29666 0.30103 0.30433 0.30722 0.31284 0.31733 0.32161 0.32795 0.33065 0.34689 0.35243 0.36708 0.37544 0.38186 0.39626 0.41725 0.42326 0.42917 0.44316 0.44464 0.45984 0.46460 0.47398 0.47862 0.48307 0.48976 0.50319 0.51507 0.52205 0.53188 0.53542 0.53902 0.54462 0.55933 0.56134 0.57256 0.57496 0.58211 0.58466 0.58918 0.59886 0.60038 0.60659 0.62014 0.62608 0.63957 0.64574 0.64756 0.66248 0.66738 0.67097 0.67723 0.68410 0.69231 0.69654 0.70168 0.71022 0.73294 0.92340 0.93500 0.94425 0.95314 0.95811 0.96607 0.97090 0.97858 0.98391 0.99663 1.00269 1.01087 1.01475 1.02131 1.02609 1.02959 1.03644 1.03924 1.04570 1.04787 1.05608 1.06028 1.06357 1.07330 1.07957 1.08144 1.08326 1.08702 1.09575 1.10149 1.10862 1.11900 1.12032 1.12395 1.12658 1.13234 1.13413 1.14362 1.15185 1.15481 1.16356 1.17111 1.18628 1.18976 1.19715 1.21989 1.22832 1.23828 1.26105 1.28244 1.28583 1.28674 1.29010 1.29911 1.30083 1.30750 1.31449 1.31854 1.32290 1.32746 1.33438 1.33970 1.34798 1.35019 1.35928 1.37204 1.37716 1.38353 1.38677 1.39340 1.39972 1.40412 1.41583 1.42879 1.43197 1.44728 1.45631 1.46046 1.48109 1.49438 1.50476 1.51364 1.52215 1.52984 1.53837 1.55046 1.56593 1.57286 1.57446 1.57976 1.58673 1.59655 1.60280 1.60900 1.61947 1.62468 1.63901 1.64053 1.65225 1.66244 1.66670 1.68224 1.69245 1.70108 1.71336 1.72155 1.72801 1.74405 1.74603 1.76033 1.77012 1.77937 1.78880 1.80223 1.81012 1.82652 1.84541 1.85042 1.87383 1.89358 1.90714 1.96920 2.02401 2.02608 2.02939 2.03701 2.04442 2.04966 2.05472 2.08591 2.20495 2.20761 2.21777 2.23513 2.24091 2.25884 2.27720 2.28715 2.29680 2.31837 2.32726 2.33538 2.34084 2.35408 2.37097 2.38064 2.39112 2.40466 2.42860 2.43116 2.45627 2.49438 2.51012 2.54391 2.54805 2.56326 2.56608 2.58278 2.59371 2.59666 2.61156 2.62805 2.67800 2.69339 2.70072 2.71194 2.71614 2.72777 2.74363 2.75857 2.76232 2.76310 2.78001 2.79089 2.79592 2.82026 2.83045 2.83639 2.85670 2.86671 2.87520 2.89115 2.93301 2.95054 3.07422 3.08152 3.08658 3.08976 3.09095 3.09380 3.10079 3.10337 3.11061 3.11330 3.11666 3.12063 3.12520 3.13613 3.13805 3.14070 3.14238 3.15613 3.16020 3.16283 3.16561 3.16834 3.17281 3.18158 3.18550 3.19571 3.20077 3.21120 3.28108 3.29048 3.29296 3.29801 3.30583 3.30820 3.31375 3.31500 3.32454 3.32685 3.33475 3.33684 3.34423 3.34807 3.37198 3.39187 3.52237 3.66624 3.67814 3.68601 3.70017 3.71026 3.71571 3.72371 3.73185 3.73335 3.73773 3.75245 3.77158 3.77667 3.79245 3.86708 3.89297 3.89576 3.90372 3.91390 3.91790 3.92368 3.92832 3.93564 3.94310 3.94915 3.95018 3.96014 3.97013 3.97389 4.01108 4.96709 4.97823 5.00305 5.00877 5.01411 5.03006 5.03171 5.04287 5.04838 5.05722 5.06861 5.07259 5.08535 5.10622 5.19045 5.37299 5.38075 5.38588 5.39308 5.42422 5.43605 5.45614 5.46377 5.47078 5.47925 5.48758 5.51037 5.52480 5.54266 5.58970 5.64973 5.65611 5.65704 5.66388 5.66655 5.67507 5.68672 5.70295 5.72183 5.73313 5.74510 5.75294 5.75875 5.77784 5.78634 49.85990 49.86835 49.87368 49.88906 49.90130 49.91245 49.92066 49.92938 49.93149 49.93664 49.94442 49.95643 49.96244 49.97753 49.98497 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 -0.741638 0.433320 0.323670 -0.756004 0.431893 -0.721728 0.400074 0.340681 0.349757 -0.853640 0.421420 -0.643217 0.321844 -0.765863 0.351208 0.406664 -0.713206 0.504676 0.488746 -0.796638 0.428364 0.406000 -0.729856 0.316361 0.503161 -0.887519 0.505752 0.399761 -0.708938 0.308871 0.400366 -0.739676 0.390921 0.405626 -0.698726 0.346829 0.360298 -0.747437 0.399873 0.356985 -0.763181 0.382475 0.362327 0.415313 0.379035 0.424996 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 -0.000276 0.016570 0.028103 0.001100 0.002297 0.010342 0.783378 0.037727 -0.006831 0.017993 0.000299 0.056871 0.008401 0.009421 0.034607 1.00000 -1.09575975e+00 -3.20819268e+00 8.64454838e-01 1.68586623e+02 -4.13321864e-01 1.68158294e+02 -3.74999852e-01 -2.55185220e-01 1.58918331e+02 -7.6796 0.0009 0.0010 0.0012 2.5916 8.2715 19.4185 26.6670 31.8865 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 19.2893 26.5145 31.7798 36.8215 42.4157 46.4237 48.4237 55.8560 58.2402 62.3516 68.4281 71.5108 73.6143 85.4881 93.1205 104.1890 106.4204 119.0497 143.4373 145.6112 158.2837 174.1480 179.3496 184.5207 189.9023 195.1898 203.4910 208.5137 213.6129 217.3431 223.6909 231.5988 235.2854 241.0954 252.1947 256.2727 260.7936 268.2588 277.1772 281.2841 284.3362 295.9215 299.9977 303.1515 310.7851 318.5984 325.4402 334.0616 336.5566 396.8810 400.1404 409.9977 432.8478 477.8253 488.2448 497.4568 527.4663 570.9578 585.7447 599.5039 616.1280 628.2012 633.4460 654.3646 663.8387 677.6926 680.6015 692.6800 705.4575 720.0196 731.3507 742.4783 757.9983 772.4331 783.8375 791.6587 810.3033 834.7941 844.1920 865.9599 887.7465 935.7171 992.8327 1100.7182 1356.5493 1590.4010 1595.8233 1603.9822 1611.5982 1612.3809 1613.5125 1618.8961 1626.4252 1627.3401 1641.8898 1649.9225 1652.2192 1658.7000 1674.4092 1717.5672 1760.1145 2315.5487 2520.8233 2790.1891 3238.2183 3289.8300 3347.5454 3358.1986 3367.9530 3368.8269 3402.8679 3408.3291 3429.3913 3443.3601 3457.5700 3470.0320 3473.9316 3474.6229 3497.3458 3504.4946 3520.4725 3542.2923 3573.7054 3776.1188 3826.1261 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF138/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 CONF138 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 1451.0063587764 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) -0.0481533740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.352135 0.000000 7.450182 6.576289 0.000000 2.712764 4.080704 5.093873 0.000000 1.723154 3.629044 5.924699 0.991701 0.000000 6.139948 3.376896 6.574953 5.929481 5.906754 0.000000 5.611965 2.634000 6.089393 5.413706 5.367994 0.985220 0.000000 3.162839 4.807822 5.105996 0.965504 1.564525 6.800303 6.231553 0.000000 7.050107 4.122773 6.841788 6.773723 6.792500 0.965739 1.556942 7.613570 0.000000 2.779383 0.981942 7.327807 4.139401 3.490179 3.980144 3.389155 4.869034 4.784164 0.000000 3.553148 1.568684 8.122123 5.101701 4.435580 3.976115 3.489914 5.844208 4.700534 0.982236 0.000000 6.796055 5.921630 0.966192 4.584981 5.340802 6.329545 5.725135 4.565756 6.647535 6.670952 7.481067 0.000000 7.268999 6.028735 1.530178 5.280537 5.942533 6.353181 5.699596 5.291462 6.557332 6.853090 7.596444 0.966289 0.000000 4.710960 1.774826 5.334390 4.461691 4.389835 2.735621 1.768478 5.126790 3.241086 2.752788 3.183435 4.734752 4.672199 0.000000 5.284448 2.377721 5.402365 5.050504 4.987808 3.401184 2.423251 5.595979 3.699735 3.336799 3.690178 4.732588 4.489103 0.965055 0.000000 3.706040 5.997042 8.899222 4.265454 3.877237 7.331687 7.274436 4.780631 8.285735 5.429920 5.949753 8.592811 9.311572 7.134948 7.980262 0.000000 4.709073 4.541773 6.541962 3.983951 4.107403 4.104691 4.323091 4.884965 4.952274 4.565134 5.051118 6.449968 7.041759 4.831352 5.781046 3.914692 0.000000 5.045624 4.298027 5.766434 4.015675 4.270801 3.428101 3.638819 4.909319 4.213781 4.542074 5.046595 5.713506 6.245014 4.218645 5.138968 4.832470 1.031452 0.000000 4.093535 3.858595 6.998197 3.960848 3.841993 3.817618 3.976953 4.906939 4.735634 3.743700 4.153135 6.777986 7.300726 4.455587 5.417322 3.651716 1.018698 1.644156 0.000000 4.231018 5.520624 6.181372 2.741335 3.128977 6.173835 6.086602 3.317273 7.040758 5.451978 6.216623 6.068695 6.883970 5.908774 6.738730 3.033695 2.529123 3.016170 2.996306 0.000000 4.107266 5.863838 7.113622 3.171934 3.318977 6.742420 6.673196 3.682485 7.647090 5.630892 6.347025 6.953715 7.762892 6.499599 7.342919 2.156495 2.954668 3.665274 3.227252 0.986472 0.000000 3.556027 4.957596 5.671864 1.764036 2.236502 6.037268 5.795004 2.349889 6.912386 4.923732 5.773290 5.435897 6.236862 5.350352 6.116146 3.281933 2.924707 3.230657 3.199762 0.984881 1.569863 0.000000 4.334382 6.656145 8.800709 4.366359 4.172875 7.834276 7.792762 4.776210 8.774264 6.178137 6.766741 8.570441 9.355438 7.639206 8.484467 0.982651 4.116608 5.015428 4.090758 2.743832 1.760960 3.139287 0.000000 5.174915 7.274976 9.391275 5.199614 5.046435 8.133771 8.202815 5.654615 9.051568 6.794940 7.306195 9.229650 10.021029 8.231631 9.115098 1.547885 4.274695 5.238030 4.318957 3.216420 2.285289 3.814368 0.965086 0.000000 4.353909 4.818904 6.275839 3.307246 3.532072 4.908080 4.974797 4.133124 5.772306 4.800112 5.428518 6.175255 6.869398 5.160757 6.074419 3.358815 1.040176 1.679486 1.665066 1.489038 1.998336 1.975951 3.395966 3.668257 0.000000 4.566013 3.512299 3.236374 2.771579 3.306532 4.144512 3.559621 3.312563 4.754990 4.177237 4.993010 2.767319 3.226480 2.704499 3.212226 6.291476 3.988166 3.325473 4.121046 4.133320 4.949479 3.513280 6.462833 7.092869 3.858359 0.000000 5.289124 4.322857 2.311121 3.247689 3.912432 4.865981 4.263022 3.546883 5.356228 5.030744 5.850689 1.786097 2.309404 3.317115 3.599353 7.056689 4.820008 4.118269 5.047296 4.711533 5.571482 4.069547 7.144494 7.791906 4.615531 0.981624 0.000000 3.803209 3.508564 3.731051 1.792356 2.389013 4.711669 4.136596 2.358871 5.432789 3.979746 4.888803 3.215757 3.809243 3.183136 3.738096 5.540128 3.819362 3.389299 3.903892 3.491980 4.235136 2.734438 5.690553 6.389396 3.478865 0.982223 1.580227 0.000000 5.180678 3.168575 9.575066 6.822593 6.166658 4.299724 4.102385 7.608159 4.817786 2.778965 1.810001 8.990897 9.029440 4.386598 4.803182 7.026124 5.996744 6.017997 5.058317 7.576410 7.649827 7.283381 7.906377 8.291665 6.583171 6.503220 7.369462 6.523431 0.000000 5.267072 3.843267 10.324761 7.187974 6.450036 5.124890 4.981489 7.956115 5.680619 3.251215 2.323115 9.732472 9.821406 5.230989 5.674019 6.892918 6.345112 6.509690 5.357789 7.829361 7.781905 7.574984 7.821220 8.170675 6.890300 7.184198 8.076400 7.102852 0.965206 0.000000 5.372760 3.274273 9.357647 6.758815 6.188226 3.664917 3.668260 7.613246 4.197642 2.987853 2.156319 8.857277 8.933339 4.315197 4.861999 6.786398 5.380891 5.393053 4.475932 7.200195 7.305736 7.013463 7.630235 7.932690 6.075097 6.294788 7.193613 6.371004 0.980942 1.545057 0.000000 3.563367 3.185604 7.910499 4.433359 3.972037 3.866421 3.914183 5.358544 4.797575 2.762909 2.935277 7.533028 7.944830 4.302668 5.207235 3.810010 2.580040 3.035835 1.561483 4.138026 4.148991 4.127479 4.546059 4.844184 3.075323 4.768554 5.747726 4.516498 3.691611 3.867245 3.204479 0.000000 2.963838 2.252910 7.505357 4.016320 3.470003 3.685234 3.492449 4.912919 4.621348 1.785388 2.093265 7.029059 7.380026 3.559456 4.413919 4.193151 3.085076 3.325570 2.132003 4.354762 4.447651 4.116307 4.943626 5.397487 3.451984 4.283141 5.254072 4.026719 3.225600 3.516956 2.939054 0.987302 0.000000 4.416553 3.393168 8.330993 5.288314 4.860521 3.428555 3.647473 6.228160 4.285093 3.061604 2.953465 7.981114 8.313426 4.381661 5.262050 4.672270 3.013728 3.320192 2.076409 4.950890 5.012425 4.994200 5.405347 5.602411 3.731437 5.230491 6.206596 5.138404 3.243313 3.464614 2.557636 0.981485 1.545863 0.000000 2.835535 4.863169 9.101349 4.388974 3.694945 6.544921 6.429579 5.030936 7.498126 4.119526 4.475658 8.663598 9.241893 6.283704 7.091888 1.772434 4.034371 4.849050 3.348518 3.983405 3.393711 3.962306 2.748081 3.207443 3.822466 6.124008 6.995785 5.454916 5.431140 5.209952 5.301197 2.763430 3.004053 3.580071 0.000000 3.416274 5.405905 10.029177 5.281010 4.523453 7.138896 7.047095 5.880445 8.071029 4.565553 4.760030 9.566108 10.116009 6.942617 7.720277 2.385484 4.858580 5.687409 4.116991 4.916136 4.268042 4.916703 3.348371 3.674439 4.727416 7.007558 7.890308 6.353917 5.482653 5.094893 5.417634 3.306849 3.561017 3.968890 0.965317 0.000000 3.008960 4.280167 8.785562 4.412125 3.772088 5.659380 5.612889 5.186347 6.602106 3.582436 3.856534 8.370743 8.898534 5.655237 6.504102 2.357174 3.410742 4.183709 2.592128 3.951865 3.545081 3.971153 3.273248 3.625283 3.430942 5.712185 6.638395 5.169120 4.709262 4.563517 4.465979 1.819439 2.206028 2.604237 0.980343 1.555244 0.000000 5.865613 3.832884 8.868351 6.666721 6.296561 2.749398 3.206768 7.605454 3.308950 3.762585 3.298381 8.540177 8.694568 4.433628 5.167648 6.489218 4.288532 4.253090 3.550770 6.515470 6.706969 6.534053 7.207241 7.358474 5.175756 5.943588 6.857209 6.120155 2.779579 3.228067 1.811533 2.756826 2.940163 1.820389 5.340124 5.615650 4.374811 0.000000 5.919682 3.521553 8.068940 6.371084 6.117119 1.772641 2.321027 7.303541 2.343474 3.703552 3.386086 7.770116 7.880939 3.748623 4.477594 6.758142 4.077287 3.811183 3.478330 6.338448 6.671564 6.310417 7.402373 7.604692 4.980840 5.279209 6.145623 5.585303 3.179900 3.830653 2.310011 3.002301 3.044699 2.219509 5.735901 6.144367 4.777339 0.985006 0.000000 6.766499 4.784866 9.542651 7.520394 7.182525 3.238670 3.873228 8.470670 3.607024 4.722963 4.219109 9.277187 9.422450 5.268352 5.975526 7.070221 4.784784 4.764181 4.144402 7.137877 7.312454 7.254044 7.763263 7.809643 5.737951 6.730276 7.624711 6.949263 3.448517 3.791586 2.474011 3.494573 3.826947 2.518629 5.989641 6.203183 5.020647 0.964977 1.562441 0.000000 5.787433 4.302269 4.793727 4.471749 4.862158 2.800220 2.949947 5.283369 3.376427 4.846206 5.339503 4.805415 5.194226 3.598777 4.394160 6.229945 2.548481 1.517841 2.980142 4.114645 4.917833 4.115873 6.402405 6.692473 3.040306 2.739699 3.365657 3.236105 6.297288 6.964752 5.699875 4.062011 4.089823 4.171845 6.131805 6.969387 5.441678 4.597224 3.868780 5.096202 0.000000 5.893092 3.897474 5.340265 4.964951 5.204614 1.833602 2.111507 5.816497 2.411005 4.488401 4.834811 5.263112 5.503443 3.141856 3.934441 6.595468 2.944911 2.005524 3.097619 4.826324 5.544634 4.782293 6.894110 7.179046 3.626771 3.109341 3.793732 3.682699 5.606067 6.329045 4.976959 3.863703 3.837567 3.773590 6.243813 7.007235 5.458747 3.863435 3.041405 4.348637 0.980941 0.000000 0.977533 3.806137 8.007414 3.135961 2.223686 6.261726 5.872323 3.671093 7.205644 3.117544 3.753972 7.430486 7.954769 5.237282 5.912067 2.861758 4.379992 4.899551 3.719092 3.963267 3.654896 3.484022 3.599887 4.381791 4.035071 5.061187 5.851476 4.304023 5.187981 5.153089 5.282194 3.140060 2.780003 4.039370 1.870504 2.471812 2.177125 5.647529 5.824632 6.485450 5.863252 5.982430 0.000000 5.293151 3.886675 4.029481 3.766622 4.225637 3.112784 2.937418 4.517920 3.718683 4.504842 5.127824 3.927570 4.342210 3.072380 3.813589 6.183096 2.915776 1.982472 3.250200 3.948821 4.801996 3.727778 6.349871 6.771059 3.144607 1.760160 2.397643 2.335851 6.310202 7.000182 5.847000 4.211365 4.035363 4.469912 6.069370 6.942995 5.467606 5.018100 4.287790 5.645633 0.985752 1.557515 5.511686 0.000000 0.978688 2.440249 7.340893 3.067086 2.162770 5.376269 4.815884 3.655722 6.261811 1.808970 2.595671 6.665031 7.037462 3.942295 4.515544 4.250016 4.567659 4.789383 3.844061 4.597828 4.595229 3.954386 4.951847 5.715160 4.418269 4.293309 5.082697 3.696227 4.279078 4.453147 4.499622 3.104436 2.319782 3.833945 3.119004 3.653759 3.000126 5.103714 5.134326 6.033641 5.400561 5.358165 1.539998 4.935050 0.000000 4.523499 2.244212 4.445745 3.744165 3.855161 3.130102 2.281156 4.374848 3.691575 3.139691 3.779526 3.853831 3.914625 0.988844 1.567274 6.803948 4.459729 3.797930 4.249881 5.247517 5.920044 4.648770 7.200487 7.819551 4.642733 1.726391 2.343791 2.278943 5.156736 5.941096 5.035042 4.393890 3.712046 4.635048 6.178853 6.933113 5.623291 4.962737 4.264305 5.793537 3.128028 2.934018 5.074793 2.400406 3.913573 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2354,1.2517,-2.4383;-.2582,-1.633,-1.6108;-5.7632,1.5315,.1008;-.9211,2.3761,-1.2365;-.1433,1.9927,-1.7177;-1.1164,-2.9402,1.3821;-1.4343,-2.7351,.4725;-1.2833,3.0599,-1.8139;-1.64,-3.6946,1.6812;.6718,-1.3994,-1.8225;1.1765,-2.2414,-1.7901;-5.3423,1.2724,-.7295;-5.8608,.5198,-1.0432;-1.908,-1.9711,-1.0505;-2.5085,-2.3985,-1.6735;3.0082,3.0225,.2924;.3978,.7921,2.1729;-.5271,.3363,2.2;.9689,.2544,1.523;.113,3.107,1.1948;1.0256,3.4431,1.0292;-.2727,2.9398,.3042;2.7016,3.8659,.6927;3.1998,3.9526,1.5147;.2798,1.7482,1.7804;-2.723,.4937,-.2924;-3.6449,.7908,-.452;-2.1285,1.1809,-.6652;2.0922,-3.7437,-1.365;3.0312,-3.6195,-1.5504;2.01,-3.6552,-.3915;1.8428,-.596,.5475;1.3633,-.7898,-.2935;1.9568,-1.4815,.9552;3.3164,1.4807,-.5259;4.2237,1.274,-.7828;2.9807,.6908,-.0522;1.6169,-3.2311,1.3253;.6359,-3.2061,1.4103;1.9446,-3.7348,2.0803;-1.8745,-.3617,2.1682;-1.6621,-1.3063,2.0103;2.0011,1.4204,-1.8544;-2.2608,-.0462,1.3179;1.0563,.2968,-2.3199;-2.2956,-1.0847,-.8459; 0.2637618 0.2597156 0.1815086 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= 1.32D-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= 512 509 511 512 512 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67170620089 -1147.67170620 1 1.143716409987e+03 -5.595584579890e+03 1.853221250988e+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. PT221.800S Tue Nov 5 14:08:35 2024 -19.16709 -19.14050 -19.13587 -19.13550 -19.13337 -19.13336 -19.13295 -19.13174 -19.12612 -19.12592 -19.12579 -19.12418 -19.12307 -19.11972 -19.11763 -1.07249 -1.03532 -1.03177 -1.02989 -1.02666 -1.02296 -1.02185 -1.01781 -1.01468 -1.01238 -1.01051 -1.00485 -1.00223 -0.99862 -0.99511 -0.56851 -0.56595 -0.55329 -0.55037 -0.54608 -0.54320 -0.54154 -0.54084 -0.53761 -0.53680 -0.53512 -0.53419 -0.53197 -0.53161 -0.53031 -0.52252 -0.44979 -0.44471 -0.43542 -0.43433 -0.42548 -0.41758 -0.41049 -0.40855 -0.40396 -0.40243 -0.39857 -0.38800 -0.38458 -0.38112 -0.36820 -0.34116 -0.33630 -0.33569 -0.33363 -0.33255 -0.33152 -0.33082 -0.32965 -0.32835 -0.32589 -0.32413 -0.32361 -0.32172 -0.31846 -0.00391 0.02127 0.02247 0.04451 0.04717 0.05392 0.06440 0.06909 0.07617 0.08843 0.09698 0.09982 0.10393 0.11082 0.11211 0.11600 0.11816 0.12606 0.12845 0.13269 0.13661 0.14101 0.14696 0.14959 0.15400 0.15895 0.16313 0.16579 0.16997 0.17359 0.17634 0.18041 0.18399 0.18502 0.19378 0.20065 0.20133 0.20568 0.20954 0.21329 0.21469 0.22017 0.22538 0.23057 0.23465 0.23879 0.24521 0.24854 0.24896 0.25295 0.25620 0.25937 0.26284 0.26490 0.27019 0.27210 0.27380 0.27504 0.27667 0.27809 0.28266 0.28675 0.28776 0.29291 0.29666 0.30103 0.30433 0.30722 0.31284 0.31733 0.32161 0.32795 0.33065 0.34689 0.35243 0.36708 0.37544 0.38186 0.39626 0.41725 0.42327 0.42917 0.44316 0.44464 0.45984 0.46460 0.47398 0.47862 0.48307 0.48976 0.50319 0.51507 0.52205 0.53188 0.53542 0.53902 0.54462 0.55933 0.56134 0.57256 0.57496 0.58211 0.58466 0.58918 0.59886 0.60038 0.60659 0.62014 0.62608 0.63957 0.64574 0.64756 0.66248 0.66738 0.67097 0.67723 0.68410 0.69231 0.69654 0.70168 0.71022 0.73294 0.92340 0.93500 0.94425 0.95314 0.95811 0.96607 0.97090 0.97858 0.98391 0.99663 1.00269 1.01087 1.01475 1.02131 1.02609 1.02959 1.03644 1.03924 1.04570 1.04787 1.05608 1.06028 1.06357 1.07330 1.07957 1.08144 1.08326 1.08702 1.09575 1.10149 1.10862 1.11900 1.12032 1.12395 1.12658 1.13234 1.13413 1.14362 1.15185 1.15481 1.16356 1.17111 1.18628 1.18976 1.19715 1.21989 1.22832 1.23828 1.26105 1.28244 1.28583 1.28674 1.29010 1.29911 1.30083 1.30750 1.31449 1.31854 1.32290 1.32746 1.33438 1.33970 1.34798 1.35019 1.35928 1.37204 1.37716 1.38353 1.38677 1.39340 1.39972 1.40412 1.41583 1.42879 1.43197 1.44728 1.45631 1.46046 1.48109 1.49438 1.50476 1.51364 1.52215 1.52984 1.53837 1.55046 1.56593 1.57286 1.57446 1.57976 1.58673 1.59655 1.60280 1.60900 1.61947 1.62468 1.63901 1.64053 1.65225 1.66244 1.66670 1.68224 1.69245 1.70108 1.71336 1.72155 1.72801 1.74405 1.74603 1.76033 1.77012 1.77937 1.78880 1.80223 1.81012 1.82652 1.84541 1.85042 1.87383 1.89358 1.90714 1.96920 2.02401 2.02608 2.02939 2.03701 2.04442 2.04966 2.05472 2.08591 2.20495 2.20761 2.21777 2.23513 2.24091 2.25884 2.27720 2.28716 2.29680 2.31837 2.32726 2.33538 2.34084 2.35408 2.37097 2.38064 2.39112 2.40466 2.42860 2.43116 2.45627 2.49438 2.51012 2.54391 2.54805 2.56326 2.56608 2.58278 2.59371 2.59666 2.61156 2.62805 2.67800 2.69340 2.70072 2.71194 2.71614 2.72777 2.74363 2.75857 2.76232 2.76310 2.78001 2.79089 2.79592 2.82026 2.83045 2.83639 2.85670 2.86671 2.87520 2.89115 2.93301 2.95054 3.07422 3.08152 3.08658 3.08976 3.09095 3.09380 3.10079 3.10337 3.11061 3.11330 3.11666 3.12063 3.12520 3.13613 3.13805 3.14070 3.14238 3.15613 3.16020 3.16283 3.16561 3.16834 3.17281 3.18158 3.18550 3.19571 3.20077 3.21120 3.28108 3.29048 3.29296 3.29801 3.30583 3.30820 3.31375 3.31500 3.32454 3.32685 3.33475 3.33684 3.34423 3.34807 3.37198 3.39187 3.52237 3.66624 3.67814 3.68601 3.70017 3.71026 3.71571 3.72371 3.73185 3.73335 3.73773 3.75245 3.77158 3.77667 3.79245 3.86708 3.89297 3.89576 3.90372 3.91390 3.91790 3.92368 3.92832 3.93564 3.94310 3.94915 3.95018 3.96014 3.97013 3.97389 4.01108 4.96709 4.97823 5.00305 5.00877 5.01411 5.03006 5.03171 5.04287 5.04838 5.05722 5.06861 5.07259 5.08535 5.10622 5.19045 5.37299 5.38075 5.38588 5.39308 5.42422 5.43605 5.45614 5.46377 5.47078 5.47925 5.48758 5.51037 5.52480 5.54266 5.58970 5.64973 5.65611 5.65704 5.66388 5.66655 5.67507 5.68672 5.70295 5.72183 5.73313 5.74510 5.75294 5.75875 5.77784 5.78634 49.85990 49.86835 49.87368 49.88906 49.90130 49.91244 49.92066 49.92938 49.93149 49.93664 49.94442 49.95643 49.96244 49.97753 49.98498 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 -0.741636 0.433320 0.323670 -0.756004 0.431892 -0.721728 0.400074 0.340681 0.349757 -0.853640 0.421420 -0.643218 0.321845 -0.765861 0.351208 0.406665 -0.713206 0.504676 0.488746 -0.796637 0.428364 0.406000 -0.729857 0.316361 0.503161 -0.887522 0.505753 0.399762 -0.708938 0.308871 0.400366 -0.739674 0.390920 0.405625 -0.698727 0.346829 0.360299 -0.747437 0.399873 0.356985 -0.763181 0.382475 0.362326 0.415313 0.379034 0.424996 1.00000 -2.7851 -8.1544 2.1972 8.8927 -16.2620 -80.7577 -105.3930 2.8940 15.3458 -11.8828 51.2089 -13.2868 -37.9221 2.8940 15.3458 -11.8828 -144.4219 -121.9963 20.8882 -24.8960 -30.9421 -10.5444 5.6061 -32.2799 63.3576 4.2210 -858.1839 -3198.3567 -1452.9105 -12.7969 -2.0834 -10.8422 -334.1977 158.0808 -52.5111 -795.5614 -666.2246 -586.0908 160.1399 147.7033 23.3391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF138 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6717062 RMSD=7.932e-09 Dipole=-3.3559846,0.9327145,-0.328456 Quadrupole=6.943987,10.6747981,-17.6187851,17.9226695,-10.9701879,-26.5705631 PG=C01[X(H31O15)] 0 2.2393522036 0.6591751318 1.9292018799 0 -1.0782430576 1.0955376124 1.729299709 0 -2.0699723678 -5.3998062585 1.456257211 0 1.6443109403 -1.9165370923 1.3203321273 0 1.8868069279 -0.991911066 1.5844033059 0 -3.2522424634 0.655338993 -0.8169477068 0 -3.0731505648 0.4585009224 0.1316507013 0 2.1059241061 -2.5008433107 1.9349032563 0 -4.2133937876 0.6510212257 -0.910869594 0 -0.318040806 1.7126978788 1.6557028421 0 -0.7059441994 2.6066005288 1.5321870632 0 -1.856110678 -4.759842893 2.1478046937 0 -2.6802119096 -4.6448163461 2.6390684761 0 -2.4063810718 -0.0806683243 1.6783343339 0 -2.9520381943 -0.1671559912 2.4696050273 0 4.0608563026 0.4366056141 -1.2906298542 0 0.3989119317 -0.5864263395 -2.2224993732 0 -0.4947185036 -1.0299295999 -1.9605409771 0 0.4380296471 0.3041840407 -1.7295201751 0 2.2855434896 -2.0228342575 -1.3428314247 0 3.1071784309 -1.4899802445 -1.4616155076 0 2.1264494638 -2.0501449947 -0.3712685788 0 4.4688667881 -0.3873168812 -1.6374469374 0 4.6428912254 -0.2112835855 -2.5702480982 0 1.1754128778 -1.1820736903 -1.8700556064 0 -1.0787506604 -2.3477181654 1.0363094157 0 -1.3328068802 -3.2095410581 1.4316615236 0 -0.1145216966 -2.2338493705 1.1848322021 0 -1.4691344718 4.1432739593 0.9557516848 0 -0.796299859 4.8287820739 0.8609139882 0 -1.6566799218 3.8410487753 0.041566524 0 0.4718526362 1.6799325536 -0.9916851535 0 0.2275416116 1.586906212 -0.0396224252 0 -0.2542014288 2.2269479358 -1.3617281043 0 3.1903710366 1.7643875333 -0.5027376781 0 3.5981128266 2.6393614164 -0.500522565 0 2.2700215601 1.8935561918 -0.8147372486 0 -1.9158922595 2.9540239205 -1.5165243818 0 -2.4724954489 2.16483608 -1.3225838959 0 -2.2926932786 3.3687058437 -2.3021714503 0 -1.8080832574 -1.6419290561 -1.5084665764 0 -2.4023893148 -0.8755139323 -1.3613141521 0 2.682189476 1.0374441596 1.1441046132 0 -1.593188197 -1.9698526164 -0.6040369264 0 1.3542379611 1.0767436704 1.9229468188 0 -1.9679224626 -0.9560075246 1.5392411096 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2394,.6592,1.9292;-1.0782,1.0955,1.7293;-2.07,-5.3998,1.4563;1.6443,-1.9165,1.3203;1.8868,-.9919,1.5844;-3.2522,.6553,-.8169;-3.0732,.4585,.1317;2.1059,-2.5008,1.9349;-4.2134,.651,-.9109;-.318,1.7127,1.6557;-.7059,2.6066,1.5322;-1.8561,-4.7598,2.1478;-2.6802,-4.6448,2.6391;-2.4064,-.0807,1.6783;-2.952,-.1672,2.4696;4.0609,.4366,-1.2906;.3989,-.5864,-2.2225;-.4947,-1.0299,-1.9605;.438,.3042,-1.7295;2.2855,-2.0228,-1.3428;3.1072,-1.49,-1.4616;2.1264,-2.0501,-.3713;4.4689,-.3873,-1.6374;4.6429,-.2113,-2.5702;1.1754,-1.1821,-1.8701;-1.0788,-2.3477,1.0363;-1.3328,-3.2095,1.4317;-.1145,-2.2338,1.1848;-1.4691,4.1433,.9558;-.7963,4.8288,.8609;-1.6567,3.841,.0416;.4719,1.6799,-.9917;.2275,1.5869,-.0396;-.2542,2.2269,-1.3617;3.1904,1.7644,-.5027;3.5981,2.6394,-.5005;2.27,1.8936,-.8147;-1.9159,2.954,-1.5165;-2.4725,2.1648,-1.3226;-2.2927,3.3687,-2.3022;-1.8081,-1.6419,-1.5085;-2.4024,-.8755,-1.3613;2.6822,1.0374,1.1441;-1.5932,-1.9699,-.604;1.3542,1.0767,1.9229;-1.9679,-.956,1.5392; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF138/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 CONF138 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 1451.0063587764 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) -0.0481533740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.352135 0.000000 7.450182 6.576289 0.000000 2.712764 4.080704 5.093873 0.000000 1.723154 3.629044 5.924699 0.991701 0.000000 6.139948 3.376896 6.574953 5.929481 5.906754 0.000000 5.611965 2.634000 6.089393 5.413706 5.367994 0.985220 0.000000 3.162839 4.807822 5.105996 0.965504 1.564525 6.800303 6.231553 0.000000 7.050107 4.122773 6.841788 6.773723 6.792500 0.965739 1.556942 7.613570 0.000000 2.779383 0.981942 7.327807 4.139401 3.490179 3.980144 3.389155 4.869034 4.784164 0.000000 3.553148 1.568684 8.122123 5.101701 4.435580 3.976115 3.489914 5.844208 4.700534 0.982236 0.000000 6.796055 5.921630 0.966192 4.584981 5.340802 6.329545 5.725135 4.565756 6.647535 6.670952 7.481067 0.000000 7.268999 6.028735 1.530178 5.280537 5.942533 6.353181 5.699596 5.291462 6.557332 6.853090 7.596444 0.966289 0.000000 4.710960 1.774826 5.334390 4.461691 4.389835 2.735621 1.768478 5.126790 3.241086 2.752788 3.183435 4.734752 4.672199 0.000000 5.284448 2.377721 5.402365 5.050504 4.987808 3.401184 2.423251 5.595979 3.699735 3.336799 3.690178 4.732588 4.489103 0.965055 0.000000 3.706040 5.997042 8.899222 4.265454 3.877237 7.331687 7.274436 4.780631 8.285735 5.429920 5.949753 8.592811 9.311572 7.134948 7.980262 0.000000 4.709073 4.541773 6.541962 3.983951 4.107403 4.104691 4.323091 4.884965 4.952274 4.565134 5.051118 6.449968 7.041759 4.831352 5.781046 3.914692 0.000000 5.045624 4.298027 5.766434 4.015675 4.270801 3.428101 3.638819 4.909319 4.213781 4.542074 5.046595 5.713506 6.245014 4.218645 5.138968 4.832470 1.031452 0.000000 4.093535 3.858595 6.998197 3.960848 3.841993 3.817618 3.976953 4.906939 4.735634 3.743700 4.153135 6.777986 7.300726 4.455587 5.417322 3.651716 1.018698 1.644156 0.000000 4.231018 5.520624 6.181372 2.741335 3.128977 6.173835 6.086602 3.317273 7.040758 5.451978 6.216623 6.068695 6.883970 5.908774 6.738730 3.033695 2.529123 3.016170 2.996306 0.000000 4.107266 5.863838 7.113622 3.171934 3.318977 6.742420 6.673196 3.682485 7.647090 5.630892 6.347025 6.953715 7.762892 6.499599 7.342919 2.156495 2.954668 3.665274 3.227252 0.986472 0.000000 3.556027 4.957596 5.671864 1.764036 2.236502 6.037268 5.795004 2.349889 6.912386 4.923732 5.773290 5.435897 6.236862 5.350352 6.116146 3.281933 2.924707 3.230657 3.199762 0.984881 1.569863 0.000000 4.334382 6.656145 8.800709 4.366359 4.172875 7.834276 7.792762 4.776210 8.774264 6.178137 6.766741 8.570441 9.355438 7.639206 8.484467 0.982651 4.116608 5.015428 4.090758 2.743832 1.760960 3.139287 0.000000 5.174915 7.274976 9.391275 5.199614 5.046435 8.133771 8.202815 5.654615 9.051568 6.794940 7.306195 9.229650 10.021029 8.231631 9.115098 1.547885 4.274695 5.238030 4.318957 3.216420 2.285289 3.814368 0.965086 0.000000 4.353909 4.818904 6.275839 3.307246 3.532072 4.908080 4.974797 4.133124 5.772306 4.800112 5.428518 6.175255 6.869398 5.160757 6.074419 3.358815 1.040176 1.679486 1.665066 1.489038 1.998336 1.975951 3.395966 3.668257 0.000000 4.566013 3.512299 3.236374 2.771579 3.306532 4.144512 3.559621 3.312563 4.754990 4.177237 4.993010 2.767319 3.226480 2.704499 3.212226 6.291476 3.988166 3.325473 4.121046 4.133320 4.949479 3.513280 6.462833 7.092869 3.858359 0.000000 5.289124 4.322857 2.311121 3.247689 3.912432 4.865981 4.263022 3.546883 5.356228 5.030744 5.850689 1.786097 2.309404 3.317115 3.599353 7.056689 4.820008 4.118269 5.047296 4.711533 5.571482 4.069547 7.144494 7.791906 4.615531 0.981624 0.000000 3.803209 3.508564 3.731051 1.792356 2.389013 4.711669 4.136596 2.358871 5.432789 3.979746 4.888803 3.215757 3.809243 3.183136 3.738096 5.540128 3.819362 3.389299 3.903892 3.491980 4.235136 2.734438 5.690553 6.389396 3.478865 0.982223 1.580227 0.000000 5.180678 3.168575 9.575066 6.822593 6.166658 4.299724 4.102385 7.608159 4.817786 2.778965 1.810001 8.990897 9.029440 4.386598 4.803182 7.026124 5.996744 6.017997 5.058317 7.576410 7.649827 7.283381 7.906377 8.291665 6.583171 6.503220 7.369462 6.523431 0.000000 5.267072 3.843267 10.324761 7.187974 6.450036 5.124890 4.981489 7.956115 5.680619 3.251215 2.323115 9.732472 9.821406 5.230989 5.674019 6.892918 6.345112 6.509690 5.357789 7.829361 7.781905 7.574984 7.821220 8.170675 6.890300 7.184198 8.076400 7.102852 0.965206 0.000000 5.372760 3.274273 9.357647 6.758815 6.188226 3.664917 3.668260 7.613246 4.197642 2.987853 2.156319 8.857277 8.933339 4.315197 4.861999 6.786398 5.380891 5.393053 4.475932 7.200195 7.305736 7.013463 7.630235 7.932690 6.075097 6.294788 7.193613 6.371004 0.980942 1.545057 0.000000 3.563367 3.185604 7.910499 4.433359 3.972037 3.866421 3.914183 5.358544 4.797575 2.762909 2.935277 7.533028 7.944830 4.302668 5.207235 3.810010 2.580040 3.035835 1.561483 4.138026 4.148991 4.127479 4.546059 4.844184 3.075323 4.768554 5.747726 4.516498 3.691611 3.867245 3.204479 0.000000 2.963838 2.252910 7.505357 4.016320 3.470003 3.685234 3.492449 4.912919 4.621348 1.785388 2.093265 7.029059 7.380026 3.559456 4.413919 4.193151 3.085076 3.325570 2.132003 4.354762 4.447651 4.116307 4.943626 5.397487 3.451984 4.283141 5.254072 4.026719 3.225600 3.516956 2.939054 0.987302 0.000000 4.416553 3.393168 8.330993 5.288314 4.860521 3.428555 3.647473 6.228160 4.285093 3.061604 2.953465 7.981114 8.313426 4.381661 5.262050 4.672270 3.013728 3.320192 2.076409 4.950890 5.012425 4.994200 5.405347 5.602411 3.731437 5.230491 6.206596 5.138404 3.243313 3.464614 2.557636 0.981485 1.545863 0.000000 2.835535 4.863169 9.101349 4.388974 3.694945 6.544921 6.429579 5.030936 7.498126 4.119526 4.475658 8.663598 9.241893 6.283704 7.091888 1.772434 4.034371 4.849050 3.348518 3.983405 3.393711 3.962306 2.748081 3.207443 3.822466 6.124008 6.995785 5.454916 5.431140 5.209952 5.301197 2.763430 3.004053 3.580071 0.000000 3.416274 5.405905 10.029177 5.281010 4.523453 7.138896 7.047095 5.880445 8.071029 4.565553 4.760030 9.566108 10.116009 6.942617 7.720277 2.385484 4.858580 5.687409 4.116991 4.916136 4.268042 4.916703 3.348371 3.674439 4.727416 7.007558 7.890308 6.353917 5.482653 5.094893 5.417634 3.306849 3.561017 3.968890 0.965317 0.000000 3.008960 4.280167 8.785562 4.412125 3.772088 5.659380 5.612889 5.186347 6.602106 3.582436 3.856534 8.370743 8.898534 5.655237 6.504102 2.357174 3.410742 4.183709 2.592128 3.951865 3.545081 3.971153 3.273248 3.625283 3.430942 5.712185 6.638395 5.169120 4.709262 4.563517 4.465979 1.819439 2.206028 2.604237 0.980343 1.555244 0.000000 5.865613 3.832884 8.868351 6.666721 6.296561 2.749398 3.206768 7.605454 3.308950 3.762585 3.298381 8.540177 8.694568 4.433628 5.167648 6.489218 4.288532 4.253090 3.550770 6.515470 6.706969 6.534053 7.207241 7.358474 5.175756 5.943588 6.857209 6.120155 2.779579 3.228067 1.811533 2.756826 2.940163 1.820389 5.340124 5.615650 4.374811 0.000000 5.919682 3.521553 8.068940 6.371084 6.117119 1.772641 2.321027 7.303541 2.343474 3.703552 3.386086 7.770116 7.880939 3.748623 4.477594 6.758142 4.077287 3.811183 3.478330 6.338448 6.671564 6.310417 7.402373 7.604692 4.980840 5.279209 6.145623 5.585303 3.179900 3.830653 2.310011 3.002301 3.044699 2.219509 5.735901 6.144367 4.777339 0.985006 0.000000 6.766499 4.784866 9.542651 7.520394 7.182525 3.238670 3.873228 8.470670 3.607024 4.722963 4.219109 9.277187 9.422450 5.268352 5.975526 7.070221 4.784784 4.764181 4.144402 7.137877 7.312454 7.254044 7.763263 7.809643 5.737951 6.730276 7.624711 6.949263 3.448517 3.791586 2.474011 3.494573 3.826947 2.518629 5.989641 6.203183 5.020647 0.964977 1.562441 0.000000 5.787433 4.302269 4.793727 4.471749 4.862158 2.800220 2.949947 5.283369 3.376427 4.846206 5.339503 4.805415 5.194226 3.598777 4.394160 6.229945 2.548481 1.517841 2.980142 4.114645 4.917833 4.115873 6.402405 6.692473 3.040306 2.739699 3.365657 3.236105 6.297288 6.964752 5.699875 4.062011 4.089823 4.171845 6.131805 6.969387 5.441678 4.597224 3.868780 5.096202 0.000000 5.893092 3.897474 5.340265 4.964951 5.204614 1.833602 2.111507 5.816497 2.411005 4.488401 4.834811 5.263112 5.503443 3.141856 3.934441 6.595468 2.944911 2.005524 3.097619 4.826324 5.544634 4.782293 6.894110 7.179046 3.626771 3.109341 3.793732 3.682699 5.606067 6.329045 4.976959 3.863703 3.837567 3.773590 6.243813 7.007235 5.458747 3.863435 3.041405 4.348637 0.980941 0.000000 0.977533 3.806137 8.007414 3.135961 2.223686 6.261726 5.872323 3.671093 7.205644 3.117544 3.753972 7.430486 7.954769 5.237282 5.912067 2.861758 4.379992 4.899551 3.719092 3.963267 3.654896 3.484022 3.599887 4.381791 4.035071 5.061187 5.851476 4.304023 5.187981 5.153089 5.282194 3.140060 2.780003 4.039370 1.870504 2.471812 2.177125 5.647529 5.824632 6.485450 5.863252 5.982430 0.000000 5.293151 3.886675 4.029481 3.766622 4.225637 3.112784 2.937418 4.517920 3.718683 4.504842 5.127824 3.927570 4.342210 3.072380 3.813589 6.183096 2.915776 1.982472 3.250200 3.948821 4.801996 3.727778 6.349871 6.771059 3.144607 1.760160 2.397643 2.335851 6.310202 7.000182 5.847000 4.211365 4.035363 4.469912 6.069370 6.942995 5.467606 5.018100 4.287790 5.645633 0.985752 1.557515 5.511686 0.000000 0.978688 2.440249 7.340893 3.067086 2.162770 5.376269 4.815884 3.655722 6.261811 1.808970 2.595671 6.665031 7.037462 3.942295 4.515544 4.250016 4.567659 4.789383 3.844061 4.597828 4.595229 3.954386 4.951847 5.715160 4.418269 4.293309 5.082697 3.696227 4.279078 4.453147 4.499622 3.104436 2.319782 3.833945 3.119004 3.653759 3.000126 5.103714 5.134326 6.033641 5.400561 5.358165 1.539998 4.935050 0.000000 4.523499 2.244212 4.445745 3.744165 3.855161 3.130102 2.281156 4.374848 3.691575 3.139691 3.779526 3.853831 3.914625 0.988844 1.567274 6.803948 4.459729 3.797930 4.249881 5.247517 5.920044 4.648770 7.200487 7.819551 4.642733 1.726391 2.343791 2.278943 5.156736 5.941096 5.035042 4.393890 3.712046 4.635048 6.178853 6.933113 5.623291 4.962737 4.264305 5.793537 3.128028 2.934018 5.074793 2.400406 3.913573 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2354,1.2517,-2.4383;-.2582,-1.633,-1.6108;-5.7632,1.5315,.1008;-.9211,2.3761,-1.2365;-.1433,1.9927,-1.7177;-1.1164,-2.9402,1.3821;-1.4343,-2.7351,.4725;-1.2833,3.0599,-1.8139;-1.64,-3.6946,1.6812;.6718,-1.3994,-1.8225;1.1765,-2.2414,-1.7901;-5.3423,1.2724,-.7295;-5.8608,.5198,-1.0432;-1.908,-1.9711,-1.0505;-2.5085,-2.3985,-1.6735;3.0082,3.0225,.2924;.3978,.7921,2.1729;-.5271,.3363,2.2;.9689,.2544,1.523;.113,3.107,1.1948;1.0256,3.4431,1.0292;-.2727,2.9398,.3042;2.7016,3.8659,.6927;3.1998,3.9526,1.5147;.2798,1.7482,1.7804;-2.723,.4937,-.2924;-3.6449,.7908,-.452;-2.1285,1.1809,-.6652;2.0922,-3.7437,-1.365;3.0312,-3.6195,-1.5504;2.01,-3.6552,-.3915;1.8428,-.596,.5475;1.3633,-.7898,-.2935;1.9568,-1.4815,.9552;3.3164,1.4807,-.5259;4.2237,1.274,-.7828;2.9807,.6908,-.0522;1.6169,-3.2311,1.3253;.6359,-3.2061,1.4103;1.9446,-3.7348,2.0803;-1.8745,-.3617,2.1682;-1.6621,-1.3063,2.0103;2.0011,1.4204,-1.8544;-2.2608,-.0462,1.3179;1.0563,.2968,-2.3199;-2.2956,-1.0847,-.8459; 0.2637618 0.2597156 0.1815086 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= 1.32D-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= 512 509 511 512 512 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67170620089 -1147.67170620 1 1.143716409987e+03 -5.595584579890e+03 1.853221250988e+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. PT13134.900S Tue Nov 5 14:40:13 2024 -19.16709 -19.14050 -19.13587 -19.13550 -19.13337 -19.13336 -19.13295 -19.13174 -19.12612 -19.12592 -19.12579 -19.12418 -19.12307 -19.11972 -19.11763 -1.07249 -1.03532 -1.03177 -1.02989 -1.02666 -1.02296 -1.02185 -1.01781 -1.01468 -1.01238 -1.01051 -1.00485 -1.00223 -0.99862 -0.99511 -0.56851 -0.56595 -0.55329 -0.55037 -0.54608 -0.54320 -0.54154 -0.54084 -0.53761 -0.53680 -0.53512 -0.53419 -0.53197 -0.53161 -0.53031 -0.52252 -0.44979 -0.44471 -0.43542 -0.43433 -0.42548 -0.41758 -0.41049 -0.40855 -0.40396 -0.40243 -0.39857 -0.38800 -0.38458 -0.38112 -0.36820 -0.34116 -0.33630 -0.33569 -0.33363 -0.33255 -0.33152 -0.33082 -0.32965 -0.32835 -0.32589 -0.32413 -0.32361 -0.32172 -0.31846 -0.00391 0.02127 0.02247 0.04451 0.04717 0.05392 0.06440 0.06909 0.07617 0.08843 0.09698 0.09982 0.10393 0.11082 0.11211 0.11600 0.11816 0.12606 0.12845 0.13269 0.13661 0.14101 0.14696 0.14959 0.15400 0.15895 0.16313 0.16579 0.16997 0.17359 0.17634 0.18041 0.18399 0.18502 0.19378 0.20065 0.20133 0.20568 0.20954 0.21329 0.21469 0.22017 0.22538 0.23057 0.23465 0.23879 0.24521 0.24854 0.24896 0.25295 0.25620 0.25937 0.26284 0.26490 0.27019 0.27210 0.27380 0.27504 0.27667 0.27809 0.28266 0.28675 0.28776 0.29291 0.29666 0.30103 0.30433 0.30722 0.31284 0.31733 0.32161 0.32795 0.33065 0.34689 0.35243 0.36708 0.37544 0.38186 0.39626 0.41725 0.42327 0.42917 0.44316 0.44464 0.45984 0.46460 0.47398 0.47862 0.48307 0.48976 0.50319 0.51507 0.52205 0.53188 0.53542 0.53902 0.54462 0.55933 0.56134 0.57256 0.57496 0.58211 0.58466 0.58918 0.59886 0.60038 0.60659 0.62014 0.62608 0.63957 0.64574 0.64756 0.66248 0.66738 0.67097 0.67723 0.68410 0.69231 0.69654 0.70168 0.71022 0.73294 0.92340 0.93500 0.94425 0.95314 0.95811 0.96607 0.97090 0.97858 0.98391 0.99663 1.00269 1.01087 1.01475 1.02131 1.02609 1.02959 1.03644 1.03924 1.04570 1.04787 1.05608 1.06028 1.06357 1.07330 1.07957 1.08144 1.08326 1.08702 1.09575 1.10149 1.10862 1.11900 1.12032 1.12395 1.12658 1.13234 1.13413 1.14362 1.15185 1.15481 1.16356 1.17111 1.18628 1.18976 1.19715 1.21989 1.22832 1.23828 1.26105 1.28244 1.28583 1.28674 1.29010 1.29911 1.30083 1.30750 1.31449 1.31854 1.32290 1.32746 1.33438 1.33970 1.34798 1.35019 1.35928 1.37204 1.37716 1.38353 1.38677 1.39340 1.39972 1.40412 1.41583 1.42879 1.43197 1.44728 1.45631 1.46046 1.48109 1.49438 1.50476 1.51364 1.52215 1.52984 1.53837 1.55046 1.56593 1.57286 1.57446 1.57976 1.58673 1.59655 1.60280 1.60900 1.61947 1.62468 1.63901 1.64053 1.65225 1.66244 1.66670 1.68224 1.69245 1.70108 1.71336 1.72155 1.72801 1.74405 1.74603 1.76033 1.77012 1.77937 1.78880 1.80223 1.81012 1.82652 1.84541 1.85042 1.87383 1.89358 1.90714 1.96920 2.02401 2.02608 2.02939 2.03701 2.04442 2.04966 2.05472 2.08591 2.20495 2.20761 2.21777 2.23513 2.24091 2.25884 2.27720 2.28716 2.29680 2.31837 2.32726 2.33538 2.34084 2.35408 2.37097 2.38064 2.39112 2.40466 2.42860 2.43116 2.45627 2.49438 2.51012 2.54391 2.54805 2.56326 2.56608 2.58278 2.59371 2.59666 2.61156 2.62805 2.67800 2.69340 2.70072 2.71194 2.71614 2.72777 2.74363 2.75857 2.76232 2.76310 2.78001 2.79089 2.79592 2.82026 2.83045 2.83639 2.85670 2.86671 2.87520 2.89115 2.93301 2.95054 3.07422 3.08152 3.08658 3.08976 3.09095 3.09380 3.10079 3.10337 3.11061 3.11330 3.11666 3.12063 3.12520 3.13613 3.13805 3.14070 3.14238 3.15613 3.16020 3.16283 3.16561 3.16834 3.17281 3.18158 3.18550 3.19571 3.20077 3.21120 3.28108 3.29048 3.29296 3.29801 3.30583 3.30820 3.31375 3.31500 3.32454 3.32685 3.33475 3.33684 3.34423 3.34807 3.37198 3.39187 3.52237 3.66624 3.67814 3.68601 3.70017 3.71026 3.71571 3.72371 3.73185 3.73335 3.73773 3.75245 3.77158 3.77667 3.79245 3.86708 3.89297 3.89576 3.90372 3.91390 3.91790 3.92368 3.92832 3.93564 3.94310 3.94915 3.95018 3.96014 3.97013 3.97389 4.01108 4.96709 4.97823 5.00305 5.00877 5.01411 5.03006 5.03171 5.04287 5.04838 5.05722 5.06861 5.07259 5.08535 5.10622 5.19045 5.37299 5.38075 5.38588 5.39308 5.42422 5.43605 5.45614 5.46377 5.47078 5.47925 5.48758 5.51037 5.52480 5.54266 5.58970 5.64973 5.65611 5.65704 5.66388 5.66655 5.67507 5.68672 5.70295 5.72183 5.73313 5.74510 5.75294 5.75875 5.77784 5.78634 49.85990 49.86835 49.87368 49.88906 49.90130 49.91244 49.92066 49.92938 49.93149 49.93664 49.94442 49.95643 49.96244 49.97753 49.98498 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 -0.741636 0.433320 0.323670 -0.756004 0.431892 -0.721728 0.400074 0.340681 0.349757 -0.853640 0.421420 -0.643218 0.321845 -0.765861 0.351208 0.406665 -0.713206 0.504676 0.488746 -0.796637 0.428364 0.406000 -0.729857 0.316361 0.503161 -0.887522 0.505753 0.399762 -0.708938 0.308871 0.400366 -0.739674 0.390920 0.405625 -0.698727 0.346829 0.360299 -0.747437 0.399873 0.356985 -0.763181 0.382475 0.362326 0.415313 0.379034 0.424996 1.00000 -2.7851 -8.1544 2.1972 8.8927 -16.2620 -80.7577 -105.3930 2.8940 15.3458 -11.8828 51.2089 -13.2868 -37.9221 2.8940 15.3458 -11.8828 -144.4219 -121.9963 20.8882 -24.8960 -30.9421 -10.5444 5.6061 -32.2799 63.3576 4.2210 -858.1839 -3198.3567 -1452.9105 -12.7969 -2.0834 -10.8422 -334.1977 158.0808 -52.5111 -795.5614 -666.2246 -586.0908 160.1399 147.7033 23.3391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF138 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6717062 RMSD=7.932e-09 Dipole=-3.3559846,0.9327145,-0.328456 Quadrupole=6.943987,10.6747981,-17.6187851,17.9226695,-10.9701879,-26.5705631 PG=C01 [X(H31O15)] 0 2.2393522036 0.6591751318 1.9292018799 0 -1.0782430576 1.0955376124 1.729299709 0 -2.0699723678 -5.3998062585 1.456257211 0 1.6443109403 -1.9165370923 1.3203321273 0 1.8868069279 -0.991911066 1.5844033059 0 -3.2522424634 0.655338993 -0.8169477068 0 -3.0731505648 0.4585009224 0.1316507013 0 2.1059241061 -2.5008433107 1.9349032563 0 -4.2133937876 0.6510212257 -0.910869594 0 -0.318040806 1.7126978788 1.6557028421 0 -0.7059441994 2.6066005288 1.5321870632 0 -1.856110678 -4.759842893 2.1478046937 0 -2.6802119096 -4.6448163461 2.6390684761 0 -2.4063810718 -0.0806683243 1.6783343339 0 -2.9520381943 -0.1671559912 2.4696050273 0 4.0608563026 0.4366056141 -1.2906298542 0 0.3989119317 -0.5864263395 -2.2224993732 0 -0.4947185036 -1.0299295999 -1.9605409771 0 0.4380296471 0.3041840407 -1.7295201751 0 2.2855434896 -2.0228342575 -1.3428314247 0 3.1071784309 -1.4899802445 -1.4616155076 0 2.1264494638 -2.0501449947 -0.3712685788 0 4.4688667881 -0.3873168812 -1.6374469374 0 4.6428912254 -0.2112835855 -2.5702480982 0 1.1754128778 -1.1820736903 -1.8700556064 0 -1.0787506604 -2.3477181654 1.0363094157 0 -1.3328068802 -3.2095410581 1.4316615236 0 -0.1145216966 -2.2338493705 1.1848322021 0 -1.4691344718 4.1432739593 0.9557516848 0 -0.796299859 4.8287820739 0.8609139882 0 -1.6566799218 3.8410487753 0.041566524 0 0.4718526362 1.6799325536 -0.9916851535 0 0.2275416116 1.586906212 -0.0396224252 0 -0.2542014288 2.2269479358 -1.3617281043 0 3.1903710366 1.7643875333 -0.5027376781 0 3.5981128266 2.6393614164 -0.500522565 0 2.2700215601 1.8935561918 -0.8147372486 0 -1.9158922595 2.9540239205 -1.5165243818 0 -2.4724954489 2.16483608 -1.3225838959 0 -2.2926932786 3.3687058437 -2.3021714503 0 -1.8080832574 -1.6419290561 -1.5084665764 0 -2.4023893148 -0.8755139323 -1.3613141521 0 2.682189476 1.0374441596 1.1441046132 0 -1.593188197 -1.9698526164 -0.6040369264 0 1.3542379611 1.0767436704 1.9229468188 0 -1.9679224626 -0.9560075246 1.5392411096 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2394,.6592,1.9292;-1.0782,1.0955,1.7293;-2.07,-5.3998,1.4563;1.6443,-1.9165,1.3203;1.8868,-.9919,1.5844;-3.2522,.6553,-.8169;-3.0732,.4585,.1317;2.1059,-2.5008,1.9349;-4.2134,.651,-.9109;-.318,1.7127,1.6557;-.7059,2.6066,1.5322;-1.8561,-4.7598,2.1478;-2.6802,-4.6448,2.6391;-2.4064,-.0807,1.6783;-2.952,-.1672,2.4696;4.0609,.4366,-1.2906;.3989,-.5864,-2.2225;-.4947,-1.0299,-1.9605;.438,.3042,-1.7295;2.2855,-2.0228,-1.3428;3.1072,-1.49,-1.4616;2.1264,-2.0501,-.3713;4.4689,-.3873,-1.6374;4.6429,-.2113,-2.5702;1.1754,-1.1821,-1.8701;-1.0788,-2.3477,1.0363;-1.3328,-3.2095,1.4317;-.1145,-2.2338,1.1848;-1.4691,4.1433,.9558;-.7963,4.8288,.8609;-1.6567,3.841,.0416;.4719,1.6799,-.9917;.2275,1.5869,-.0396;-.2542,2.2269,-1.3617;3.1904,1.7644,-.5027;3.5981,2.6394,-.5005;2.27,1.8936,-.8147;-1.9159,2.954,-1.5165;-2.4725,2.1648,-1.3226;-2.2927,3.3687,-2.3022;-1.8081,-1.6419,-1.5085;-2.4024,-.8755,-1.3613;2.6822,1.0374,1.1441;-1.5932,-1.9699,-.604;1.3542,1.0767,1.9229;-1.9679,-.956,1.5392; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF138/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 CONF138 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 1451.0063587764 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) -0.0481533740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.352135 0.000000 7.450182 6.576289 0.000000 2.712764 4.080704 5.093873 0.000000 1.723154 3.629044 5.924699 0.991701 0.000000 6.139948 3.376896 6.574953 5.929481 5.906754 0.000000 5.611965 2.634000 6.089393 5.413706 5.367994 0.985220 0.000000 3.162839 4.807822 5.105996 0.965504 1.564525 6.800303 6.231553 0.000000 7.050107 4.122773 6.841788 6.773723 6.792500 0.965739 1.556942 7.613570 0.000000 2.779383 0.981942 7.327807 4.139401 3.490179 3.980144 3.389155 4.869034 4.784164 0.000000 3.553148 1.568684 8.122123 5.101701 4.435580 3.976115 3.489914 5.844208 4.700534 0.982236 0.000000 6.796055 5.921630 0.966192 4.584981 5.340802 6.329545 5.725135 4.565756 6.647535 6.670952 7.481067 0.000000 7.268999 6.028735 1.530178 5.280537 5.942533 6.353181 5.699596 5.291462 6.557332 6.853090 7.596444 0.966289 0.000000 4.710960 1.774826 5.334390 4.461691 4.389835 2.735621 1.768478 5.126790 3.241086 2.752788 3.183435 4.734752 4.672199 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3.512299 3.236374 2.771579 3.306532 4.144512 3.559621 3.312563 4.754990 4.177237 4.993010 2.767319 3.226480 2.704499 3.212226 6.291476 3.988166 3.325473 4.121046 4.133320 4.949479 3.513280 6.462833 7.092869 3.858359 0.000000 5.289124 4.322857 2.311121 3.247689 3.912432 4.865981 4.263022 3.546883 5.356228 5.030744 5.850689 1.786097 2.309404 3.317115 3.599353 7.056689 4.820008 4.118269 5.047296 4.711533 5.571482 4.069547 7.144494 7.791906 4.615531 0.981624 0.000000 3.803209 3.508564 3.731051 1.792356 2.389013 4.711669 4.136596 2.358871 5.432789 3.979746 4.888803 3.215757 3.809243 3.183136 3.738096 5.540128 3.819362 3.389299 3.903892 3.491980 4.235136 2.734438 5.690553 6.389396 3.478865 0.982223 1.580227 0.000000 5.180678 3.168575 9.575066 6.822593 6.166658 4.299724 4.102385 7.608159 4.817786 2.778965 1.810001 8.990897 9.029440 4.386598 4.803182 7.026124 5.996744 6.017997 5.058317 7.576410 7.649827 7.283381 7.906377 8.291665 6.583171 6.503220 7.369462 6.523431 0.000000 5.267072 3.843267 10.324761 7.187974 6.450036 5.124890 4.981489 7.956115 5.680619 3.251215 2.323115 9.732472 9.821406 5.230989 5.674019 6.892918 6.345112 6.509690 5.357789 7.829361 7.781905 7.574984 7.821220 8.170675 6.890300 7.184198 8.076400 7.102852 0.965206 0.000000 5.372760 3.274273 9.357647 6.758815 6.188226 3.664917 3.668260 7.613246 4.197642 2.987853 2.156319 8.857277 8.933339 4.315197 4.861999 6.786398 5.380891 5.393053 4.475932 7.200195 7.305736 7.013463 7.630235 7.932690 6.075097 6.294788 7.193613 6.371004 0.980942 1.545057 0.000000 3.563367 3.185604 7.910499 4.433359 3.972037 3.866421 3.914183 5.358544 4.797575 2.762909 2.935277 7.533028 7.944830 4.302668 5.207235 3.810010 2.580040 3.035835 1.561483 4.138026 4.148991 4.127479 4.546059 4.844184 3.075323 4.768554 5.747726 4.516498 3.691611 3.867245 3.204479 0.000000 2.963838 2.252910 7.505357 4.016320 3.470003 3.685234 3.492449 4.912919 4.621348 1.785388 2.093265 7.029059 7.380026 3.559456 4.413919 4.193151 3.085076 3.325570 2.132003 4.354762 4.447651 4.116307 4.943626 5.397487 3.451984 4.283141 5.254072 4.026719 3.225600 3.516956 2.939054 0.987302 0.000000 4.416553 3.393168 8.330993 5.288314 4.860521 3.428555 3.647473 6.228160 4.285093 3.061604 2.953465 7.981114 8.313426 4.381661 5.262050 4.672270 3.013728 3.320192 2.076409 4.950890 5.012425 4.994200 5.405347 5.602411 3.731437 5.230491 6.206596 5.138404 3.243313 3.464614 2.557636 0.981485 1.545863 0.000000 2.835535 4.863169 9.101349 4.388974 3.694945 6.544921 6.429579 5.030936 7.498126 4.119526 4.475658 8.663598 9.241893 6.283704 7.091888 1.772434 4.034371 4.849050 3.348518 3.983405 3.393711 3.962306 2.748081 3.207443 3.822466 6.124008 6.995785 5.454916 5.431140 5.209952 5.301197 2.763430 3.004053 3.580071 0.000000 3.416274 5.405905 10.029177 5.281010 4.523453 7.138896 7.047095 5.880445 8.071029 4.565553 4.760030 9.566108 10.116009 6.942617 7.720277 2.385484 4.858580 5.687409 4.116991 4.916136 4.268042 4.916703 3.348371 3.674439 4.727416 7.007558 7.890308 6.353917 5.482653 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5.544634 4.782293 6.894110 7.179046 3.626771 3.109341 3.793732 3.682699 5.606067 6.329045 4.976959 3.863703 3.837567 3.773590 6.243813 7.007235 5.458747 3.863435 3.041405 4.348637 0.980941 0.000000 0.977533 3.806137 8.007414 3.135961 2.223686 6.261726 5.872323 3.671093 7.205644 3.117544 3.753972 7.430486 7.954769 5.237282 5.912067 2.861758 4.379992 4.899551 3.719092 3.963267 3.654896 3.484022 3.599887 4.381791 4.035071 5.061187 5.851476 4.304023 5.187981 5.153089 5.282194 3.140060 2.780003 4.039370 1.870504 2.471812 2.177125 5.647529 5.824632 6.485450 5.863252 5.982430 0.000000 5.293151 3.886675 4.029481 3.766622 4.225637 3.112784 2.937418 4.517920 3.718683 4.504842 5.127824 3.927570 4.342210 3.072380 3.813589 6.183096 2.915776 1.982472 3.250200 3.948821 4.801996 3.727778 6.349871 6.771059 3.144607 1.760160 2.397643 2.335851 6.310202 7.000182 5.847000 4.211365 4.035363 4.469912 6.069370 6.942995 5.467606 5.018100 4.287790 5.645633 0.985752 1.557515 5.511686 0.000000 0.978688 2.440249 7.340893 3.067086 2.162770 5.376269 4.815884 3.655722 6.261811 1.808970 2.595671 6.665031 7.037462 3.942295 4.515544 4.250016 4.567659 4.789383 3.844061 4.597828 4.595229 3.954386 4.951847 5.715160 4.418269 4.293309 5.082697 3.696227 4.279078 4.453147 4.499622 3.104436 2.319782 3.833945 3.119004 3.653759 3.000126 5.103714 5.134326 6.033641 5.400561 5.358165 1.539998 4.935050 0.000000 4.523499 2.244212 4.445745 3.744165 3.855161 3.130102 2.281156 4.374848 3.691575 3.139691 3.779526 3.853831 3.914625 0.988844 1.567274 6.803948 4.459729 3.797930 4.249881 5.247517 5.920044 4.648770 7.200487 7.819551 4.642733 1.726391 2.343791 2.278943 5.156736 5.941096 5.035042 4.393890 3.712046 4.635048 6.178853 6.933113 5.623291 4.962737 4.264305 5.793537 3.128028 2.934018 5.074793 2.400406 3.913573 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2354,1.2517,-2.4383;-.2582,-1.633,-1.6108;-5.7632,1.5315,.1008;-.9211,2.3761,-1.2365;-.1433,1.9927,-1.7177;-1.1164,-2.9402,1.3821;-1.4343,-2.7351,.4725;-1.2833,3.0599,-1.8139;-1.64,-3.6946,1.6812;.6718,-1.3994,-1.8225;1.1765,-2.2414,-1.7901;-5.3423,1.2724,-.7295;-5.8608,.5198,-1.0432;-1.908,-1.9711,-1.0505;-2.5085,-2.3985,-1.6735;3.0082,3.0225,.2924;.3978,.7921,2.1729;-.5271,.3363,2.2;.9689,.2544,1.523;.113,3.107,1.1948;1.0256,3.4431,1.0292;-.2727,2.9398,.3042;2.7016,3.8659,.6927;3.1998,3.9526,1.5147;.2798,1.7482,1.7804;-2.723,.4937,-.2924;-3.6449,.7908,-.452;-2.1285,1.1809,-.6652;2.0922,-3.7437,-1.365;3.0312,-3.6195,-1.5504;2.01,-3.6552,-.3915;1.8428,-.596,.5475;1.3633,-.7898,-.2935;1.9568,-1.4815,.9552;3.3164,1.4807,-.5259;4.2237,1.274,-.7828;2.9807,.6908,-.0522;1.6169,-3.2311,1.3253;.6359,-3.2061,1.4103;1.9446,-3.7348,2.0803;-1.8745,-.3617,2.1682;-1.6621,-1.3063,2.0103;2.0011,1.4204,-1.8544;-2.2608,-.0462,1.3179;1.0563,.2968,-2.3199;-2.2956,-1.0847,-.8459; 0.2637618 0.2597156 0.1815086 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 6.19D-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= 898 898 898 898 898 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68386275964 -1147.71124836843 -0.027385608788 -1147.71134661296 -0.000098244530 -1147.71136462185 -0.000018008892 -1147.71137400525 -0.000009383407 -1147.71137408376 -0.000000078503 -1147.71137412084 -0.000000037081 -1147.71137412096 -0.000000000117 -1147.71137412101 -0.000000000053 -1147.71137412 9 1.143619333302e+03 -5.595808322651e+03 1.853502402514e+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. PT4292.300S Tue Nov 5 14:49:16 2024 -19.16670 -19.14021 -19.13568 -19.13526 -19.13321 -19.13320 -19.13277 -19.13149 -19.12611 -19.12578 -19.12566 -19.12403 -19.12295 -19.11952 -19.11764 -1.07159 -1.03456 -1.03098 -1.02904 -1.02576 -1.02214 -1.02106 -1.01693 -1.01374 -1.01156 -1.00965 -1.00395 -1.00125 -0.99787 -0.99421 -0.56761 -0.56497 -0.55242 -0.54949 -0.54518 -0.54232 -0.54044 -0.53988 -0.53675 -0.53590 -0.53420 -0.53328 -0.53106 -0.53070 -0.52933 -0.52165 -0.44973 -0.44471 -0.43545 -0.43436 -0.42553 -0.41771 -0.41068 -0.40873 -0.40414 -0.40256 -0.39864 -0.38815 -0.38479 -0.38120 -0.36830 -0.34138 -0.33663 -0.33597 -0.33385 -0.33285 -0.33177 -0.33109 -0.32987 -0.32854 -0.32607 -0.32442 -0.32394 -0.32202 -0.31877 -0.00493 0.02005 0.02111 0.04304 0.04567 0.05192 0.06302 0.06782 0.07450 0.08697 0.09569 0.09855 0.10232 0.10961 0.11099 0.11429 0.11681 0.12466 0.12714 0.13110 0.13547 0.13968 0.14533 0.14824 0.15186 0.15736 0.16034 0.16399 0.16806 0.17164 0.17393 0.17772 0.18146 0.18279 0.19153 0.19728 0.19761 0.20364 0.20650 0.20960 0.21129 0.21548 0.22217 0.22717 0.23101 0.23321 0.24162 0.24382 0.24464 0.24867 0.25201 0.25493 0.25930 0.26093 0.26472 0.26718 0.26914 0.27125 0.27289 0.27410 0.27991 0.28415 0.28490 0.28928 0.29370 0.29606 0.30018 0.30099 0.30784 0.31099 0.31673 0.32021 0.32304 0.33818 0.34345 0.35747 0.36409 0.37386 0.38609 0.40320 0.40696 0.41252 0.42555 0.42915 0.43338 0.44999 0.45588 0.45802 0.46222 0.47507 0.47873 0.48435 0.49200 0.49425 0.50092 0.50268 0.51219 0.52354 0.52561 0.52819 0.53373 0.53678 0.54242 0.54452 0.55149 0.55643 0.56223 0.56530 0.56607 0.56988 0.57516 0.57881 0.59045 0.59211 0.60099 0.60913 0.61901 0.61963 0.62681 0.63030 0.63914 0.64525 0.65270 0.65967 0.66672 0.66942 0.67330 0.67488 0.68684 0.69524 0.69550 0.70316 0.70810 0.71034 0.71690 0.72952 0.73374 0.74202 0.75577 0.76033 0.76852 0.77696 0.78143 0.78572 0.79216 0.79930 0.80693 0.80968 0.81137 0.82014 0.83021 0.83464 0.84031 0.84627 0.85022 0.85394 0.85969 0.86215 0.86781 0.87256 0.87366 0.88005 0.88834 0.88939 0.89681 0.90104 0.90294 0.90579 0.91454 0.91697 0.92090 0.92195 0.93214 0.93460 0.94098 0.94403 0.94935 0.95204 0.95961 0.96385 0.96483 0.96842 0.97605 0.97881 0.98185 0.98872 0.99315 0.99605 0.99992 1.01032 1.01442 1.01480 1.01912 1.02205 1.02849 1.03215 1.03462 1.04021 1.04335 1.04824 1.05752 1.06184 1.06647 1.06811 1.07395 1.07793 1.08066 1.08882 1.09572 1.09783 1.10406 1.10898 1.11461 1.11660 1.12245 1.12616 1.13226 1.14557 1.14845 1.15117 1.15287 1.15465 1.16104 1.16295 1.17677 1.18210 1.18455 1.19368 1.19415 1.20491 1.20670 1.21437 1.21684 1.22566 1.23401 1.23499 1.25054 1.25230 1.25367 1.25842 1.26328 1.27829 1.28060 1.29098 1.29450 1.29730 1.30914 1.31144 1.31563 1.32906 1.33488 1.33882 1.35092 1.35415 1.35832 1.36493 1.37678 1.37735 1.38310 1.38533 1.39561 1.40469 1.40971 1.41800 1.43158 1.43546 1.44457 1.45036 1.45970 1.46708 1.47837 1.48321 1.49189 1.49795 1.50118 1.50771 1.51998 1.52971 1.54221 1.54868 1.55486 1.56359 1.56868 1.57311 1.57644 1.58217 1.58399 1.58687 1.59924 1.61466 1.61973 1.62601 1.64045 1.64371 1.65740 1.66197 1.66885 1.67532 1.68841 1.69351 1.69602 1.71565 1.72311 1.74269 1.74441 1.76822 1.78295 1.78826 1.79942 1.82363 1.82678 1.83791 1.84007 1.84669 1.86499 1.87359 1.88702 1.90289 1.92687 1.93808 1.96081 1.99469 2.01244 2.03472 2.05824 2.07049 2.09354 2.11262 2.13080 2.15026 2.16703 2.17088 2.17924 2.20174 2.20893 2.21982 2.22493 2.23807 2.26956 2.27586 2.28599 2.29184 2.31614 2.32979 2.35114 2.35377 2.39533 2.40249 2.44458 2.45840 2.68176 2.70063 2.71096 2.71608 2.73605 2.74611 2.75783 2.76722 2.77221 2.78421 2.80192 2.81035 2.82205 2.82363 2.83658 2.85111 2.85264 2.87230 2.88262 2.90483 2.91246 2.92907 2.95014 2.95537 2.96755 2.97216 2.98272 3.02094 3.04067 3.05634 3.10174 3.11396 3.12250 3.12865 3.13938 3.15047 3.15449 3.17256 3.17727 3.20075 3.20768 3.21545 3.22751 3.23676 3.24450 3.25554 3.26000 3.26884 3.28543 3.28998 3.29713 3.30736 3.30915 3.31781 3.32550 3.33390 3.33841 3.34408 3.35162 3.36844 3.37080 3.37533 3.38096 3.38611 3.38756 3.39528 3.39916 3.40165 3.40446 3.42078 3.42287 3.44148 3.44343 3.44758 3.45698 3.46269 3.46573 3.47547 3.47893 3.48092 3.49038 3.49274 3.49635 3.50596 3.51223 3.51416 3.52384 3.52571 3.53908 3.54297 3.54590 3.54819 3.56083 3.56439 3.57406 3.58390 3.58765 3.59765 3.60195 3.61614 3.61873 3.63770 3.65215 3.65926 3.66459 3.69418 3.69652 3.78656 3.79917 3.80857 3.82671 3.83677 3.86240 3.90010 3.93823 3.95738 3.95915 3.96240 3.97337 3.98437 3.99879 4.01494 4.01761 4.02749 4.03614 4.04171 4.04248 4.04830 4.05517 4.06825 4.07796 4.12176 4.13663 4.14174 4.14742 4.15576 4.16293 4.17538 4.18203 4.18615 4.19718 4.20343 4.21073 4.22144 4.22830 4.23411 4.25221 4.26281 4.26517 4.27901 4.28057 4.29224 4.31843 4.33019 4.33795 4.34764 4.35638 4.35943 4.38004 4.39415 4.39695 4.40298 4.41632 4.43019 4.44601 4.45652 4.47774 4.48573 4.55990 4.62881 4.63793 4.64270 4.64540 4.65870 4.66124 4.66765 4.67539 4.73276 4.74519 4.75266 4.76033 4.76577 4.77921 4.78620 4.83212 4.83251 4.84602 4.85474 4.86199 4.87340 4.88075 4.88217 4.90272 4.90690 4.91779 4.92719 4.93826 4.95192 4.96017 5.02274 5.04562 5.05308 5.06727 5.08197 5.09732 5.10020 5.11532 5.11962 5.14397 5.14564 5.15297 5.16558 5.18275 5.19224 5.19655 5.20759 5.21030 5.22222 5.22369 5.23402 5.24408 5.25099 5.25544 5.25733 5.27581 5.28089 5.29006 5.29338 5.29608 5.30298 5.31332 5.31617 5.32228 5.32723 5.33592 5.33842 5.34267 5.35653 5.36084 5.37368 5.37801 5.38448 5.38477 5.39093 5.39746 5.39802 5.40898 5.41286 5.41490 5.42092 5.42240 5.42707 5.43107 5.44039 5.44746 5.45150 5.46603 5.47566 5.47835 5.48351 5.49021 5.50161 5.50549 5.51672 5.52170 5.52347 5.53895 5.55054 5.55487 5.56007 5.56526 5.57012 5.57299 5.57541 5.58266 5.58462 5.58603 5.58794 5.59361 5.59602 5.60147 5.60738 5.61813 5.62115 5.63111 5.63710 5.64357 5.64777 5.66092 5.66563 5.68132 5.68691 5.69688 5.71209 5.71729 5.72044 5.72581 5.73261 5.74158 5.75622 5.77012 5.77334 5.78826 5.79421 5.80139 5.81977 5.86566 5.87542 5.88428 5.89633 5.89856 5.92901 5.94206 5.94811 5.96879 5.98214 6.00084 6.02688 6.73834 6.78734 6.93545 6.93693 6.95394 6.95542 6.95661 6.97182 6.98074 6.98305 6.98921 6.99142 6.99624 7.00012 7.00498 7.01038 7.01614 7.01993 7.02286 7.04138 7.05004 7.06648 7.07721 7.08250 7.09776 7.10437 7.10927 7.13491 7.15180 7.16604 7.19213 14.36080 14.37251 14.37335 14.37797 14.38730 14.38748 14.39136 14.39193 14.39283 14.39603 14.39876 14.40160 14.40388 14.40432 14.40675 14.41140 14.41267 14.41638 14.42510 14.43004 14.43284 14.43731 14.44081 14.44655 14.44896 14.45418 14.45625 14.45842 14.46108 14.46540 14.46687 14.47343 14.47975 14.48100 14.49037 14.49343 14.49623 14.49947 14.51084 14.51787 14.52279 14.52510 14.54556 14.54914 14.62733 14.63977 14.66664 14.66990 14.67048 14.67514 14.68037 14.68399 14.68793 14.68962 14.69168 14.70063 14.70190 14.71522 14.74123 14.84188 14.88871 15.04434 15.04881 15.05220 15.05312 15.05842 15.06036 15.06640 15.06650 15.06772 15.06892 15.07278 15.08048 15.08587 15.09821 49.96161 50.00330 50.00811 50.02290 50.02494 50.03219 50.03588 50.04985 50.06130 50.06443 50.07243 50.08852 50.09758 50.12900 50.13934 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 -0.834750 0.473731 0.298377 -0.806760 0.513768 -0.758278 0.458795 0.307180 0.304224 -0.942549 0.454313 -0.609901 0.295992 -0.801680 0.308242 0.483698 -0.961420 0.633572 0.648401 -0.953235 0.481075 0.483678 -0.795304 0.293326 0.642433 -0.943730 0.515479 0.438999 -0.747824 0.281961 0.448810 -0.895095 0.539352 0.391266 -0.713239 0.300527 0.410365 -0.737026 0.457023 0.313334 -0.917666 0.425329 0.402069 0.495733 0.416160 0.501247 1.00000 -2.7953 -7.8014 2.1851 8.5703 -17.4813 -79.3098 -103.5875 2.6720 14.9376 -11.5749 49.3116 -12.5169 -36.7947 2.6720 14.9376 -11.5749 -140.7697 -116.6120 21.4302 -24.3418 -28.7298 -11.2651 5.0799 -31.3822 61.2999 3.9709 -911.6580 -3159.5981 -1432.6611 -16.2513 -0.1483 -6.1942 -322.1841 152.0168 -51.2569 -792.4363 -659.8959 -577.5554 154.1023 143.7817 21.8465 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF138 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7113741 RMSD=3.127e-09 Dipole=-3.2470176,0.8463918,-0.3309895 Quadrupole=6.7343479,10.3697507,-17.1040986,17.0971142,-10.5784455,-25.7668905 PG=C01 [X(H31O15)] 0 2.2393522036 0.6591751318 1.9292018799 0 -1.0782430576 1.0955376124 1.729299709 0 -2.0699723678 -5.3998062585 1.456257211 0 1.6443109403 -1.9165370923 1.3203321273 0 1.8868069279 -0.991911066 1.5844033059 0 -3.2522424634 0.655338993 -0.8169477068 0 -3.0731505648 0.4585009224 0.1316507013 0 2.1059241061 -2.5008433107 1.9349032563 0 -4.2133937876 0.6510212257 -0.910869594 0 -0.318040806 1.7126978788 1.6557028421 0 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2.2269479358 -1.3617281043 0 3.1903710366 1.7643875333 -0.5027376781 0 3.5981128266 2.6393614164 -0.500522565 0 2.2700215601 1.8935561918 -0.8147372486 0 -1.9158922595 2.9540239205 -1.5165243818 0 -2.4724954489 2.16483608 -1.3225838959 0 -2.2926932786 3.3687058437 -2.3021714503 0 -1.8080832574 -1.6419290561 -1.5084665764 0 -2.4023893148 -0.8755139323 -1.3613141521 0 2.682189476 1.0374441596 1.1441046132 0 -1.593188197 -1.9698526164 -0.6040369264 0 1.3542379611 1.0767436704 1.9229468188 0 -1.9679224626 -0.9560075246 1.5392411096