Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF303 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:-.3923,.973,.8987;.4507,3.9758,1.3616;-2.0368,-1.2628,-.7772;-2.6679,.4048,-.4119;-2.4551,.9326,-1.207;-.2512,-.4441,-3.1822;.1556,-.4105,-4.0538;-3.5836,.6466,-.1494;-.8178,.3554,-3.1186;.8135,3.3155,.7624;.2825,2.495,.9082;-1.5712,-2.068,-1.0787;-1.0736,-1.7616,-1.8501;.2525,-2.7727,.7616;.2821,-3.7566,.8292;3.0403,.5775,1.9882;2.3971,-1.5903,.094;1.5665,-2.1462,.3405;2.0179,-.8082,-.4917;3.2606,2.2126,1.4998;2.4109,2.6319,1.2538;3.5479,2.6895,2.2846;2.9579,-.3735,2.2446;2.0839,-.4547,2.6648;2.6966,-1.1279,.9711;.2218,-.9049,2.8014;-.3604,-1.0921,3.5444;.1533,-1.6744,2.2007;.3913,-5.4605,.9759;1.2433,-5.702,.5975;-.2505,-5.8301,.3603;1.3781,.3235,-1.1355;.7204,.5925,-.4552;.8456,.0131,-1.9036;.2967,3.4917,-1.9564;1.0454,2.9862,-2.2909;.4421,3.5098,-.9881;-1.6973,1.7858,-2.6044;-1.0063,2.4436,-2.3481;-2.2563,2.2242,-3.2535;-5.2179,1.0737,.2867;-5.7231,.2552,.3251;-1.2855,.7867,.5287;-5.1914,1.3783,1.1997;-.2416,.3419,1.6329;-.4349,-2.5399,.0861; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521559/Gau-2858445.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521559/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF303/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 CONF303 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 1 1 1 1 2 3 3 4 4 4 6 6 6 8 9 10 10 12 12 14 14 14 14 15 16 16 17 17 17 19 20 20 23 23 24 26 26 26 29 29 32 32 35 35 35 38 38 41 41 11 33 43 45 10 4 12 5 8 43 7 9 34 41 38 11 21 13 46 15 18 28 46 29 20 23 18 19 25 32 21 22 24 25 26 27 28 45 30 31 33 34 36 37 39 39 40 42 44 1.665 1.7932 0.9846 0.9798 0.9627 1.8201 0.9778 0.9778 0.9828 1.7151 0.9624 0.982 1.7455 1.7446 1.7561 0.9881 1.8056 0.9678 1.6943 0.9867 1.5154 1.813 0.9915 1.7137 1.7207 0.9883 1.0294 1.0481 1.0358 1.4507 0.979 0.9622 0.9732 1.5031 1.9206 0.9623 0.9785 1.7705 0.9631 0.963 0.9838 0.9848 0.9633 0.9794 1.7174 0.9879 0.9623 0.9626 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 33 33 43 3 3 3 5 5 8 7 7 9 2 2 11 3 3 13 15 15 15 18 18 28 18 18 19 16 16 21 16 16 24 23 24 24 24 27 27 28 14 15 15 30 19 19 33 36 36 37 9 9 39 8 8 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 24 26 26 26 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 33 43 45 43 45 45 5 8 43 8 43 43 9 34 34 11 21 21 13 46 46 18 28 46 28 46 46 19 25 25 21 22 22 24 25 25 26 27 28 45 28 45 45 26 30 31 31 33 34 34 37 39 39 39 40 40 42 44 44 86.9515 122.8761 121.4775 103.832 109.488 107.411 104.8257 127.019 91.9833 106.6912 98.6473 123.3484 105.9117 112.872 95.8456 105.9677 115.0681 96.9406 103.2949 109.674 106.9328 113.9049 123.4607 107.5575 91.0062 108.3407 111.1433 104.1734 105.7646 104.1626 111.5411 106.1239 104.5864 105.5017 106.1184 99.6565 157.0802 133.3995 102.0329 92.3914 106.182 119.2239 97.4858 163.6907 105.7883 106.5246 104.0142 101.6073 109.7989 105.3096 103.7436 100.9682 110.4533 105.5487 117.6774 106.1391 107.0645 106.7764 104.2193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 6 1 14 20 14 17 10 17 1 6 35 1 1 12 4 4 6 1 14 20 14 17 10 17 1 6 35 1 1 12 3 8 9 11 15 16 18 19 21 25 33 34 39 43 45 46 3 8 9 11 15 16 18 19 21 25 33 34 39 43 45 46 12 41 38 10 29 23 17 32 20 23 32 32 38 4 26 14 12 41 38 10 29 23 17 32 20 23 32 32 38 4 26 14 6 40 1 16 42 1 1 3 7 1 3 4 1 6 3 1 6 40 1 16 42 1 1 3 7 1 3 4 1 6 3 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 -2 169.312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2337 166.2515 174.1138 181.9616 182.0866 171.7485 175.9161 177.2111 172.7298 180.7145 173.8963 179.7448 168.4092 177.9252 177.6163 177.2036 179.2365 178.6887 168.789 181.1513 177.847 178.8055 172.3616 181.7313 178.9832 186.0441 182.2142 185.0039 181.1853 171.1227 181.5443 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 11 11 11 33 33 33 45 45 45 33 33 43 43 45 45 11 11 11 33 33 33 43 43 43 11 11 43 43 45 45 5 5 8 8 43 43 3 3 5 5 43 43 7 7 9 9 7 7 34 34 2 2 11 11 3 3 3 13 13 13 15 15 28 28 46 46 18 18 28 28 46 46 15 18 46 18 18 19 19 18 18 25 25 21 21 22 22 16 25 23 23 23 24 27 45 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 23 23 24 24 24 26 26 26 35 35 35 35 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 12 12 12 12 12 12 41 41 41 41 41 41 32 32 32 32 38 38 38 38 20 20 20 20 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 28 28 28 23 23 23 23 32 32 32 32 23 23 23 23 24 24 26 26 26 28 28 28 38 38 38 38 3 5 8 3 5 8 3 5 8 2 21 2 21 2 21 24 27 28 24 27 28 24 27 28 19 34 19 34 19 34 13 46 13 46 13 46 42 44 42 44 42 44 19 33 19 33 39 40 39 40 16 22 16 22 15 18 28 15 18 28 19 25 19 25 19 25 30 31 30 31 30 31 26 26 26 16 24 16 24 33 34 33 34 24 25 24 25 26 26 27 28 45 14 14 14 9 40 9 40 146.1471 41.2595 -74.7433 55.6374 -49.2501 -165.2529 -58.1526 -163.0402 80.957 175.6838 -65.1093 74.1666 -166.6265 -76.0686 43.1383 -43.8824 100.8842 -146.0146 51.2811 -163.9523 -50.8511 161.6916 -53.5418 59.5594 122.8941 -123.356 -113.627 0.1228 0.5385 114.2884 11.7956 122.5395 135.7308 -113.5254 -87.1665 23.5774 1.312 112.6016 124.7927 -123.9176 -122.5798 -11.2901 -95.8166 156.5315 154.7203 47.0684 -78.8834 40.4401 35.1199 154.4434 109.2141 -5.2277 -1.8163 -116.2581 142.3637 -93.9965 3.5897 -106.8441 16.7957 114.3819 144.0388 -108.4209 -88.6488 18.8916 23.0316 130.572 -9.8923 -120.2623 -117.0913 132.5387 110.4616 0.0916 154.1151 34.2867 -75.8477 -128.7812 -20.4954 -21.015 87.2709 52.7865 -57.2375 -56.0923 -166.1163 -31.8778 73.7075 82.0281 -172.3867 102.0995 -7.7431 156.8188 30.3953 -67.7814 -52.4025 165.0975 41.6712 8.9604 -115.71 -99.6741 135.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1442.7321199153 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= 1.27D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 45 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00081 0.00162 0.00198 0.00278 0.00297 0.00303 0.00333 0.00412 0.00437 0.00472 0.00507 0.00543 0.00561 0.00608 0.00637 0.00706 0.00763 0.00952 0.00973 0.01058 0.01187 0.01232 0.01266 0.01411 0.01494 0.01670 0.01777 0.02094 0.02130 0.02242 0.02639 0.02922 0.02966 0.03092 0.03244 0.03286 0.03401 0.03490 0.03599 0.03627 0.03847 0.03978 0.04009 0.04152 0.04193 0.04398 0.04553 0.04664 0.04759 0.05285 0.05385 0.05489 0.05618 0.05654 0.05922 0.06062 0.06131 0.06276 0.06473 0.06495 0.06549 0.06713 0.06899 0.07017 0.07102 0.07139 0.07267 0.07410 0.07493 0.07641 0.07811 0.07942 0.08145 0.08321 0.08462 0.08547 0.08869 0.09154 0.09401 0.09844 0.10085 0.10441 0.10949 0.11770 0.12029 0.12432 0.12665 0.13378 0.14306 0.15116 0.15368 0.15845 0.15928 0.16000 0.16334 0.16906 0.28232 0.36122 0.38262 0.38618 0.43971 0.45756 0.47295 0.47376 0.48095 0.48930 0.49427 0.49852 0.49979 0.50059 0.50193 0.50503 0.50769 0.51022 0.51777 0.52140 0.52846 0.53708 0.54792 0.54844 0.54874 0.54906 0.54917 0.54958 0.54989 0.55012 0.55280 0.58486 0.70359 1.40655 2.25965 -5.00235678e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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0.00004 -0.00007 -0.00037 -0.00016 -0.00029 -0.00026 -0.00005 -0.00018 0.00005 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00049 0.00050 0.00043 0.00044 0.00066 0.00067 0.00029 0.00024 0.00018 -0.00004 -0.00007 -0.00004 -0.00007 0.00003 0.00005 -0.00005 -0.00003 -0.00003 -0.00014 0.00003 -0.00008 -0.00005 -0.00021 0.00019 0.00032 0.00031 -0.00025 -0.00014 -0.00010 0.00006 0.00018 0.00004 0.00017 3.21467 3.38212 1.86162 1.85263 1.82441 3.47052 1.85040 1.85292 1.85289 3.29339 1.82347 1.85963 3.37601 3.39035 3.36025 1.86796 3.41862 1.84623 3.25010 1.85872 2.94435 3.38157 1.87318 3.34182 3.32942 1.86376 1.93108 1.96351 1.94465 2.82382 1.85584 1.82393 1.84903 2.91117 3.49002 1.82321 1.85773 3.39923 1.82587 1.82588 1.86265 1.85718 1.82545 1.85644 3.30542 1.86768 1.82377 1.82561 1.82571 1.49749 2.11155 2.14964 1.83073 1.93485 1.86581 1.85463 2.29599 1.54183 1.87314 1.74228 2.07059 1.85817 2.11307 1.71808 1.85449 1.97861 1.68147 1.79628 1.92896 1.92088 2.02338 2.16450 1.87783 1.56575 1.88325 1.92097 1.82897 1.84671 1.83086 1.96999 1.93694 1.83524 1.84794 1.87554 1.71094 2.77682 2.29970 1.83303 1.56248 1.86245 2.09898 1.71395 2.84221 1.92987 1.92302 1.82717 1.74021 1.92650 1.82981 1.81815 1.78763 1.94066 1.81178 2.09156 1.85584 1.94319 1.93969 1.82650 2.89406 3.17074 2.88023 3.03598 3.16015 3.16764 2.99763 3.08625 3.04453 3.02458 3.11589 2.98183 3.10945 2.98028 3.09466 3.07863 3.09759 3.15405 3.11638 2.91750 3.19472 3.08387 3.13205 3.00691 3.18756 3.08833 3.27688 3.14469 3.24393 3.18748 3.01362 3.16640 2.58587 0.73513 -1.27921 1.01040 -0.84034 -2.85469 -1.02109 -2.87183 1.39701 2.97957 -1.25349 1.20320 -3.02987 -1.40183 0.64829 -0.74561 1.70847 -2.57698 0.93099 -2.89813 -0.90039 2.88622 -0.94289 1.05484 2.16846 -2.14402 -1.99349 -0.02279 0.00050 1.97121 0.22280 2.20494 2.50793 -1.79312 -1.51239 0.46974 -0.30610 1.71647 2.01627 -2.24433 -2.30807 -0.28550 -1.60417 2.85904 2.67368 0.85370 -1.62760 0.45674 0.55071 2.63505 1.99176 -0.12886 0.06479 -2.05584 2.41743 -1.66482 -0.00238 -1.90831 0.29263 1.95507 2.45867 -1.92992 -1.58971 0.30489 0.33315 2.22775 -0.34855 -2.36963 -2.22299 2.03911 1.77811 -0.24297 2.69936 0.57682 -1.32543 -2.27096 -0.37795 -0.37378 1.51923 0.97219 -0.92923 -0.93729 -2.83872 -0.59000 1.22870 1.48101 -2.98347 1.89594 -0.03795 2.71660 0.45286 -1.26394 -0.88752 2.89655 0.71327 0.19570 -2.01108 -1.72015 2.35626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001234 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.482905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 6 6 6 8 9 10 10 12 12 14 14 14 14 15 16 16 17 17 17 19 20 20 23 23 24 26 26 26 29 29 32 32 35 35 35 38 38 41 41 11 33 43 45 10 4 12 5 8 43 7 9 34 41 38 11 21 13 46 15 18 28 46 29 20 23 18 19 25 32 21 22 24 25 26 27 28 45 30 31 33 34 36 37 39 39 40 42 44 1.7012 1.7897 0.9851 0.9804 0.9654 1.8363 0.9792 0.9805 0.9805 1.7426 0.9649 0.9841 1.7865 1.7942 1.7781 0.9885 1.809 0.977 1.7199 0.9836 1.558 1.7894 0.9912 1.7685 1.7618 0.9863 1.0219 1.039 1.029 1.4944 0.9821 0.9652 0.9785 1.5407 1.8468 0.9648 0.9831 1.7988 0.9662 0.9662 0.9857 0.9828 0.966 0.9824 1.7491 0.9883 0.9651 0.9661 0.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 33 33 43 3 3 3 5 5 8 7 7 9 2 2 11 3 3 13 15 15 15 18 18 28 18 18 19 16 16 21 16 16 24 23 24 24 24 27 27 28 14 15 15 30 19 19 33 36 36 37 9 9 39 8 8 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 24 26 26 26 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 33 43 45 43 45 45 5 8 43 8 43 43 9 34 34 11 21 21 13 46 46 18 28 46 28 46 46 19 25 25 21 22 22 24 25 25 26 27 28 45 28 45 45 26 30 31 31 33 34 34 37 39 39 39 40 40 42 44 44 85.7944 120.9836 123.1667 104.8891 110.8646 106.9029 106.2652 131.5434 88.3433 107.319 99.823 118.6455 106.4641 121.0607 98.4396 106.2538 113.3708 96.3371 102.9198 110.5098 110.0538 115.9235 124.0193 107.5947 89.7183 107.8964 110.0624 104.7942 105.8056 104.8998 112.8736 110.9748 105.1504 105.8811 107.4491 98.0365 159.094 131.7653 105.0284 89.5147 106.7107 120.2637 98.2038 162.8479 110.5658 110.1877 104.6891 99.7071 110.3825 104.8416 104.1724 102.4237 111.1895 103.8046 119.8434 106.3335 111.3558 111.1435 104.6512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 1 14 20 14 17 10 17 1 6 35 1 1 12 4 4 6 1 14 20 14 17 10 17 1 6 35 1 1 3 8 9 11 15 16 18 19 21 25 33 34 39 43 45 46 3 8 9 11 15 16 18 19 21 25 33 34 39 43 45 12 41 38 10 29 23 17 32 20 23 32 32 38 4 26 14 12 41 38 10 29 23 17 32 20 23 32 32 38 4 26 6 40 1 16 42 1 1 3 7 1 3 4 1 6 3 1 6 40 1 16 42 1 1 3 7 1 3 4 1 6 3 -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 -2 165.831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6598 165.0207 173.9454 181.0793 181.5011 171.7544 176.8253 174.4415 173.2926 178.5252 170.8446 178.1558 170.7635 177.3001 176.3975 177.4907 180.7055 178.5597 167.1597 183.0518 176.6989 179.4463 172.2767 182.6388 176.9501 187.7505 180.1675 185.8617 182.6278 172.6668 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 11 11 11 33 33 33 45 45 45 33 33 43 43 45 45 11 11 11 33 33 33 43 43 43 11 11 43 43 45 45 5 5 8 8 43 43 3 3 5 5 43 43 7 7 9 9 7 7 34 34 2 2 11 11 3 3 3 13 13 13 15 15 28 28 46 46 18 18 28 28 46 46 15 18 46 18 18 19 19 18 18 25 25 21 21 22 22 16 25 23 23 23 24 27 45 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 23 23 24 24 24 26 26 26 35 35 35 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 12 12 12 12 12 12 41 41 41 41 41 41 32 32 32 32 38 38 38 38 20 20 20 20 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 28 28 28 23 23 23 23 32 32 32 32 23 23 23 23 24 24 26 26 26 28 28 28 38 38 38 3 5 8 3 5 8 3 5 8 2 21 2 21 2 21 24 27 28 24 27 28 24 27 28 19 34 19 34 19 34 13 46 13 46 13 46 42 44 42 44 42 44 19 33 19 33 39 40 39 40 16 22 16 22 15 18 28 15 18 28 19 25 19 25 19 25 30 31 30 31 30 31 26 26 26 16 24 16 24 33 34 33 34 24 25 24 25 26 26 27 28 45 14 14 14 9 40 9 148.1502 42.1077 -73.3038 57.8882 -48.1543 -163.5658 -58.5138 -164.5563 80.0322 170.7185 -71.8165 68.948 -173.5869 -80.3134 37.1516 -42.7159 97.8899 -147.6488 53.3452 -166.0491 -51.5878 165.3665 -54.0277 60.4335 124.2534 -122.8312 -114.2101 -1.2947 0.0378 112.9532 12.7681 126.3335 143.6831 -102.7516 -86.65 26.9153 -17.5264 98.3779 115.5181 -128.5777 -132.2495 -16.3452 -91.909 163.814 153.1958 48.9188 -93.2451 26.1846 31.5533 150.9831 114.115 -7.3815 3.7096 -117.7869 138.5296 -95.3779 -0.1197 -109.3235 16.769 112.0271 140.8682 -110.5797 -91.0827 17.4694 19.0898 127.6418 -19.9988 -135.7987 -127.393 116.8071 101.8399 -13.9599 154.6452 33.0355 -75.9517 -130.1146 -21.6513 -21.4141 87.0492 55.701 -53.2438 -53.7 -162.6449 -33.8028 70.4077 84.8537 -170.9358 108.632 -2.1626 155.6392 25.9285 -72.4366 -50.8369 165.9679 40.8734 11.2094 -115.2368 -98.5595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0483598677 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 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:-.3923,.973,.8987;.4507,3.9758,1.3616;-2.0368,-1.2628,-.7772;-2.6679,.4048,-.4119;-2.4551,.9326,-1.207;-.2512,-.4441,-3.1822;.1556,-.4105,-4.0538;-3.5836,.6466,-.1494;-.8178,.3554,-3.1186;.8135,3.3155,.7624;.2825,2.495,.9082;-1.5712,-2.068,-1.0787;-1.0736,-1.7616,-1.8501;.2525,-2.7727,.7616;.2821,-3.7566,.8292;3.0403,.5775,1.9882;2.3971,-1.5903,.094;1.5665,-2.1462,.3405;2.0179,-.8082,-.4917;3.2606,2.2126,1.4998;2.4109,2.6319,1.2538;3.5479,2.6895,2.2846;2.9579,-.3735,2.2446;2.0839,-.4547,2.6648;2.6966,-1.1279,.9711;.2218,-.9049,2.8014;-.3604,-1.0921,3.5444;.1533,-1.6743,2.2007;.3913,-5.4605,.9759;1.2433,-5.702,.5975;-.2505,-5.8301,.3603;1.3781,.3235,-1.1355;.7203,.5925,-.4552;.8456,.013,-1.9036;.2967,3.4917,-1.9564;1.0454,2.9862,-2.2909;.4421,3.5098,-.9881;-1.6973,1.7858,-2.6044;-1.0063,2.4437,-2.3481;-2.2563,2.2242,-3.2535;-5.2179,1.0737,.2867;-5.7231,.2552,.3251;-1.2855,.7867,.5287;-5.1914,1.3783,1.1997;-.2416,.3419,1.6329;-.4349,-2.5399,.086; 0.000000 3.153090 0.000000 3.242194 6.181070 0.000000 2.686757 5.061896 1.820120 0.000000 2.947970 4.929730 2.275902 0.977805 0.000000 4.322223 6.377637 3.105316 3.773046 3.264010 0.000000 5.171177 6.975183 4.033517 4.679786 4.089457 0.962414 0.000000 3.374809 5.444466 2.536290 0.982804 1.572904 4.636031 5.508509 0.000000 4.086661 5.898157 3.096294 3.278983 2.582253 0.981961 1.551990 4.068290 0.000000 2.638203 0.962663 5.608576 4.687364 4.498940 5.552290 6.124659 5.223910 5.146373 0.000000 1.664980 1.557728 4.726700 3.849251 3.796036 5.065080 5.751515 4.413873 4.690835 0.988144 0.000000 3.814161 6.824336 0.977770 2.786111 3.130736 2.967209 3.818404 3.504671 3.256042 6.169234 5.310948 0.000000 3.936783 6.749593 1.525727 3.050243 3.095330 2.046139 2.862246 3.872017 2.481189 6.013644 5.250426 0.967779 0.000000 3.803222 6.778015 3.144578 4.472382 4.993548 4.607599 5.364461 5.218908 5.097696 6.113996 5.269845 2.685032 3.098713 0.000000 4.777943 7.752571 3.765220 5.249810 5.798905 5.229619 5.920822 5.940533 5.805494 7.092383 6.252152 3.150643 3.605121 0.986697 0.000000 3.623031 4.318290 6.067216 6.194653 6.366671 6.213713 6.767761 6.960624 6.404131 3.736051 3.528278 6.137664 6.093283 4.527683 5.266401 0.000000 3.872820 6.031353 4.530530 5.467233 5.621508 4.365897 4.860104 6.389984 4.943900 5.198238 4.671674 4.165470 3.981799 2.538305 3.115496 2.949704 0.000000 3.725286 6.306102 3.874686 5.000373 5.295917 4.314011 4.930819 5.879045 4.889587 5.529506 4.848926 3.444637 3.452061 1.515383 2.117014 3.507907 1.029408 0.000000 3.303747 5.364462 4.090107 4.840921 4.852791 3.538416 4.039178 5.797465 4.036793 4.475271 3.985293 3.848868 3.508821 2.923484 3.667548 3.019081 1.048132 1.639098 0.000000 3.904101 3.320198 6.732491 6.486146 6.452477 6.427460 6.882176 7.212196 6.435220 2.783603 3.049389 6.951246 6.767739 5.869170 6.704696 1.720687 4.145406 4.818056 3.825654 0.000000 3.276573 2.379078 6.251076 5.790365 5.711451 6.018869 6.520226 6.468703 5.892756 1.805640 2.160551 6.586915 6.409311 5.840413 6.747218 2.270715 4.378655 4.937370 3.877556 0.978973 0.000000 4.515796 3.478418 7.495623 7.150301 7.163345 7.357859 7.828947 7.807434 7.328104 3.191530 3.548922 7.755736 7.633249 6.558538 7.371259 2.192285 4.943644 5.575792 4.720389 0.962173 1.535774 0.000000 3.853361 5.097265 5.905035 6.269955 6.551317 6.305034 6.893744 7.040113 6.599290 4.517066 4.143889 5.867649 5.911586 3.908307 4.539699 0.988329 2.533805 2.950310 2.925693 2.708160 3.211388 3.119493 0.000000 3.359901 4.898515 5.429554 5.725723 6.125142 6.296002 6.989912 6.422829 6.520959 4.409956 3.877040 5.475062 5.662317 3.514079 4.185431 1.561418 2.827761 2.920773 3.176831 3.139534 3.409539 3.489131 0.973189 0.000000 3.736391 5.589717 5.047803 5.748063 5.960716 5.138827 5.676375 6.621630 5.592591 4.830509 4.354047 4.827055 4.751391 2.953480 3.572114 2.015141 1.035781 1.646781 1.643983 3.428827 3.781254 4.125815 1.503054 1.922757 0.000000 2.743001 5.093849 4.246833 4.515628 5.158440 6.019935 6.873298 5.059192 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0.2687674 0.2277356 0.1761759 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= 519 516 517 518 519 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= 1.34D-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= 515 513 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 -6.63661493e-01 -2.44574057e+00 1.42168196e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.000967843 0.000418663 -0.000797468 -0.000526963 0.002276454 0.001528277 -0.001711560 0.002764931 0.001076126 -0.000059346 -0.001879346 0.000713279 0.000558871 0.001414555 -0.002190087 -0.000378665 -0.003275167 0.002582247 0.001038335 -0.000526839 -0.002498943 0.000201607 0.000009243 -0.000406638 -0.001593623 0.002013316 0.000204312 0.001803579 0.000457672 -0.001539977 -0.000852990 -0.001482028 0.000021968 -0.000603300 -0.002483211 0.000727070 0.002256548 0.001891493 -0.003938013 -0.000818177 -0.000070518 0.001695284 -0.000155807 0.000970239 0.000175058 0.000369433 0.000699234 -0.000048386 0.000764472 -0.000535665 0.000419383 0.001711327 0.001097902 0.000045873 0.000479096 -0.001660970 0.001106846 0.001346998 -0.001876872 -0.001498876 -0.002915902 0.001443149 -0.001080865 0.001815879 0.001772615 0.002655653 0.002061374 -0.000048371 0.001536870 -0.003022971 -0.000514626 0.001189614 -0.000635644 -0.001244981 -0.002573651 0.002440528 0.001905383 0.000029043 -0.001455661 -0.000144044 0.002372790 -0.000002766 -0.002695842 -0.002345726 -0.000354581 0.000214940 0.001954753 0.003727466 -0.001009714 -0.000442097 -0.003226413 -0.001518073 -0.001559719 0.000795226 0.001873962 -0.001325966 -0.000817296 0.001013735 0.001310787 -0.000521856 0.000082639 -0.000803696 -0.001491124 0.001324694 -0.001268274 0.002358865 -0.001141726 -0.001624098 0.000425095 0.000196403 0.002989273 -0.000564643 -0.002224233 0.001158471 0.000781641 0.001017755 0.000260427 -0.001876592 0.001021028 -0.001777437 0.000737984 0.001428445 -0.001841042 -0.002356843 -0.003161534 -0.000633413 -0.000633532 -0.000666663 0.000124213 0.000003323 0.001937423 0.003430087 0.000179624 -0.000783938 0.000761563 -0.000248858 -0.000301512 0.000125111 0.003938013 0.001552055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.66571236689 -1147.66571277682 -0.000000409933 -1147.66571277742 -0.000000000596 -1147.66571278161 -0.000000004198 -1147.66571278177 -0.000000000155 -1147.66571278 5 1.143704496401e+03 -5.564420604950e+03 1.838182164318e+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) PT56874.700S Tue Nov 5 14:47:16 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 -0.842543 0.336294 0.377583 -0.894278 0.393437 -0.786630 0.358635 0.510835 0.412621 -0.771155 0.437956 -0.680739 0.334613 -0.924678 0.533961 0.438590 -0.666260 0.479725 0.498531 -0.760662 0.426156 0.327006 -0.715141 0.342175 0.445421 -0.733776 0.365142 0.383863 -0.638391 0.323081 0.324327 -0.804925 0.383531 0.474767 -0.669513 0.291796 0.397096 -0.766670 0.419055 0.347774 -0.636733 0.322776 0.436297 0.322242 0.427777 0.419033 1.00000 -19.16963 -19.14111 -19.14012 -19.13354 -19.13268 -19.13265 -19.13156 -19.12775 -19.12672 -19.12639 -19.12628 -19.12536 -19.12076 -19.12049 -19.11767 -1.07574 -1.03324 -1.03105 -1.02840 -1.02772 -1.02422 -1.02062 -1.01844 -1.01576 -1.01312 -1.00791 -1.00667 -1.00155 -0.99812 -0.99461 -0.56772 -0.56366 -0.55306 -0.55006 -0.54753 -0.54288 -0.54205 -0.54112 -0.54041 -0.53810 -0.53414 -0.53294 -0.53128 -0.52906 -0.52755 -0.52387 -0.44873 -0.44325 -0.43783 -0.42991 -0.42648 -0.41799 -0.41441 -0.40785 -0.40241 -0.39868 -0.39498 -0.39086 -0.38451 -0.38264 -0.36752 -0.33841 -0.33564 -0.33533 -0.33394 -0.33275 -0.33179 -0.33106 -0.32919 -0.32825 -0.32687 -0.32449 -0.32414 -0.32054 -0.31711 -0.00299 0.02079 0.02537 0.03020 0.04626 0.05516 0.06489 0.06625 0.07921 0.08257 0.09229 0.10241 0.10495 0.10849 0.11023 0.11404 0.12049 0.12185 0.12967 0.13650 0.13699 0.14075 0.14595 0.14827 0.15571 0.15671 0.16026 0.16688 0.16784 0.17368 0.17655 0.17739 0.17850 0.18589 0.18812 0.19416 0.19656 0.19992 0.20483 0.20851 0.21085 0.21639 0.22035 0.22490 0.22773 0.23346 0.23627 0.24198 0.24370 0.24730 0.25072 0.25587 0.25923 0.26422 0.26631 0.27048 0.27478 0.27596 0.28020 0.28120 0.28300 0.28613 0.28710 0.29079 0.29439 0.29783 0.30002 0.30368 0.30797 0.31203 0.31948 0.32459 0.33067 0.33468 0.34163 0.35190 0.35664 0.38144 0.38506 0.41114 0.41844 0.42593 0.44169 0.45428 0.46142 0.46371 0.46868 0.47640 0.48705 0.48997 0.49631 0.50268 0.51364 0.52165 0.52501 0.52866 0.53471 0.54092 0.54741 0.55246 0.55519 0.57347 0.57807 0.58183 0.59576 0.60305 0.60992 0.61884 0.62886 0.63323 0.63761 0.64241 0.65459 0.66011 0.66981 0.67657 0.68655 0.69728 0.70465 0.71017 0.74315 0.77150 0.91708 0.92639 0.93459 0.93894 0.94567 0.94824 0.95281 0.95637 0.96971 0.97653 0.97970 0.99016 1.00085 1.01032 1.01832 1.02142 1.02533 1.02664 1.02793 1.04059 1.04426 1.05461 1.05744 1.06219 1.06760 1.07309 1.07843 1.08161 1.09295 1.09337 1.10271 1.10868 1.11293 1.11609 1.11963 1.12646 1.12811 1.14265 1.14797 1.15031 1.15726 1.16860 1.18574 1.19632 1.20864 1.22730 1.23206 1.26014 1.26520 1.27199 1.27544 1.28373 1.28705 1.28943 1.29274 1.30336 1.31040 1.31107 1.32202 1.32413 1.33300 1.34332 1.34788 1.35645 1.35824 1.37054 1.37828 1.38638 1.38989 1.39889 1.40145 1.41510 1.41698 1.42898 1.43363 1.44782 1.46713 1.46992 1.47389 1.48888 1.49512 1.51830 1.53281 1.54605 1.55148 1.55550 1.55572 1.56711 1.57254 1.58197 1.59030 1.59967 1.60586 1.60674 1.61740 1.63052 1.64474 1.65259 1.65608 1.66301 1.67212 1.68252 1.68767 1.70103 1.70640 1.71521 1.72314 1.73650 1.73896 1.75824 1.77211 1.77994 1.79558 1.80065 1.81196 1.83663 1.84379 1.86062 1.87456 1.89440 1.93544 1.96739 1.97253 2.02314 2.03377 2.04355 2.04785 2.05649 2.06534 2.08445 2.08971 2.18257 2.18974 2.19760 2.21100 2.22465 2.24194 2.26274 2.27973 2.29174 2.31635 2.33025 2.34175 2.36915 2.37125 2.37877 2.38121 2.40679 2.43459 2.45468 2.46475 2.47920 2.51187 2.53395 2.54602 2.56123 2.56308 2.56468 2.56835 2.57550 2.59010 2.61130 2.62297 2.67022 2.68800 2.69914 2.71087 2.71314 2.72707 2.74602 2.75341 2.76576 2.77339 2.78109 2.80216 2.81150 2.82279 2.85051 2.85338 2.87146 2.89735 2.91271 2.93652 2.99105 3.07183 3.07822 3.08166 3.09043 3.09125 3.09574 3.10267 3.10487 3.11131 3.11374 3.11642 3.12006 3.12338 3.12767 3.12982 3.14028 3.14403 3.14744 3.15126 3.16017 3.17298 3.17581 3.18203 3.18387 3.19006 3.20164 3.20656 3.22141 3.28712 3.29203 3.29313 3.29464 3.30152 3.30869 3.31121 3.31827 3.32072 3.32779 3.33012 3.33653 3.34886 3.35085 3.35729 3.40334 3.49172 3.66587 3.66944 3.68324 3.69117 3.70593 3.71227 3.72077 3.72679 3.73469 3.73680 3.74394 3.75904 3.77647 3.78825 3.86604 3.86876 3.88857 3.90282 3.90955 3.91278 3.91610 3.92300 3.93244 3.93873 3.94581 3.95076 3.96289 3.97783 3.98883 4.01374 4.97118 4.97138 4.98715 4.99522 5.00255 5.01666 5.02172 5.03477 5.03864 5.04555 5.05427 5.07544 5.10881 5.15829 5.22429 5.37292 5.37888 5.39052 5.39447 5.40586 5.41872 5.44875 5.45173 5.45965 5.46589 5.48890 5.50754 5.53266 5.54167 5.58961 5.58982 5.65357 5.65766 5.65990 5.66871 5.67726 5.68062 5.68433 5.71526 5.72657 5.72819 5.74222 5.75848 5.78193 5.79249 49.85666 49.85876 49.88048 49.88330 49.89598 49.90751 49.91395 49.91526 49.92754 49.93923 49.94547 49.94888 49.96401 49.98407 50.00575 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 -0.838297 0.336098 0.368061 -0.885715 0.389766 -0.763811 0.365587 0.502388 0.395627 -0.761008 0.431207 -0.704334 0.354427 -0.903700 0.522510 0.426719 -0.642481 0.476458 0.505844 -0.758063 0.418511 0.328890 -0.724405 0.351883 0.446677 -0.733755 0.365864 0.379952 -0.649106 0.325789 0.326624 -0.788106 0.379991 0.445053 -0.682645 0.296195 0.400437 -0.759274 0.416698 0.351347 -0.645145 0.325133 0.443035 0.322896 0.424002 0.416179 1.00000 -5.45127104e-01 -2.83490537e+00 1.41912215e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3856 -7.2056 3.6070 8.1763 -64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501 -1.1726 -12.1872 13.3598 -11.7612 -10.5643 9.2501 96.7208 -62.3339 50.8517 -30.9318 -141.3184 -59.0690 -49.0929 -77.5085 99.8985 10.3920 -3040.9162 -2274.4279 -738.3422 -374.5675 -351.0919 -164.5546 20.8029 -24.3035 -110.3473 -803.1494 -611.7437 -384.0491 249.7646 -221.6754 85.9043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6657128 6.34E-9 8.11E-6 -11.7345368,8.198861,3.5356759,-4.3478236,-7.4174638,9.6732396 C01 [X(H31O15)] -3.1108804 -0.7918497 0.2077419 0.000002482 0.000011132 -0.000000327 0.000001755 0.000002716 0.000001871 0.000000025 -0.000009950 -0.000013051 -0.000019194 0.000009991 -0.000003632 0.000012935 -0.000011047 -0.000009817 0.000010011 -0.000005753 0.000005097 0.000000362 -0.000011022 -0.000006641 -0.000005212 -0.000000721 0.000008925 -0.000005893 -0.000005984 0.000001031 -0.000005099 -0.000001120 -0.000015784 -0.000011506 -0.000005348 -0.000004621 -0.000000745 -0.000000450 0.000027399 0.000007371 0.000003927 -0.000009006 0.000008082 -0.000000061 -0.000003598 -0.000011029 -0.000009007 0.000009933 0.000002643 0.000009123 0.000010079 0.000006609 -0.000018362 0.000009619 0.000011015 0.000012277 0.000002062 -0.000016028 0.000021672 -0.000015632 -0.000005091 0.000004264 -0.000007189 0.000005083 0.000005067 0.000002299 0.000002973 0.000004493 -0.000001061 -0.000005537 0.000014619 -0.000017241 0.000000377 -0.000011040 0.000000863 0.000002028 0.000004218 0.000016813 -0.000002531 0.000019157 -0.000000020 -0.000002448 0.000003601 0.000003725 0.000007628 0.000000012 0.000008997 0.000005643 0.000014632 0.000010164 0.000005646 -0.000005859 0.000009336 -0.000001736 -0.000000385 0.000005951 0.000012405 -0.000010370 0.000012841 -0.000000566 0.000000588 -0.000004011 -0.000009520 -0.000004146 0.000000112 -0.000004749 -0.000003653 -0.000010483 0.000001566 -0.000004637 -0.000006251 0.000002019 0.000001634 -0.000003017 -0.000004567 -0.000010208 0.000005886 -0.000001412 0.000001452 -0.000002201 0.000000525 -0.000004109 -0.000006832 -0.000003089 0.000007417 -0.000007101 0.000000170 -0.000008064 -0.000004891 0.000007410 0.000002171 -0.000000311 0.000004730 -0.000000665 0.000000860 -0.000000114 -0.000005661 0.000000188 -0.000005430 -0.000006539 -0.000001332 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:-.3492,.9365,.8357;.3761,4.031,1.2279;-1.9969,-1.2591,-.8159;-2.6772,.4105,-.4668;-2.4952,.9532,-1.2629;-.2672,-.479,-3.1678;-.0109,-.6151,-4.0881;-3.544,.6978,-.1096;-.8469,.3161,-3.1544;.796,3.3453,.6935;.2788,2.5175,.8494;-1.4879,-2.0243,-1.1538;-1.0108,-1.6486,-1.9191;.3036,-2.8249,.7149;.3281,-3.8072,.7584;2.953,.6316,2.1627;2.4585,-1.5405,.1407;1.6476,-2.1255,.3518;2.0895,-.7864,-.4713;3.1745,2.3246,1.7282;2.3521,2.7432,1.3921;3.4279,2.8486,2.4981;2.8725,-.3306,2.3637;1.9649,-.4575,2.7064;2.7019,-1.07,1.0229;.1975,-.9912,2.7536;-.3978,-1.1783,3.4894;.1481,-1.763,2.1466;.4062,-5.5674,.911;1.1778,-5.9146,.4444;-.3508,-5.9743,.4693;1.4583,.3654,-1.1843;.7938,.6354,-.5082;.9263,.0461,-1.9465;.3269,3.4328,-2.0513;1.0692,2.92,-2.3963;.4811,3.4567,-1.0814;-1.7511,1.7742,-2.6877;-1.045,2.4231,-2.4485;-2.3176,2.215,-3.3328;-5.1146,1.2049,.5939;-5.7663,.4932,.5492;-1.2392,.7476,.4581;-5.0281,1.3982,1.5365;-.2072,.2966,1.5648;-.3663,-2.5719,.0295; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF303 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:-.3492,.9365,.8357;.3761,4.031,1.2279;-1.9969,-1.2591,-.8159;-2.6772,.4105,-.4668;-2.4952,.9532,-1.2629;-.2672,-.479,-3.1678;-.0109,-.6151,-4.0881;-3.544,.6978,-.1096;-.8469,.3161,-3.1544;.796,3.3453,.6935;.2788,2.5175,.8494;-1.4879,-2.0243,-1.1538;-1.0108,-1.6486,-1.9191;.3036,-2.8249,.7149;.3281,-3.8072,.7584;2.953,.6316,2.1627;2.4585,-1.5405,.1407;1.6476,-2.1255,.3518;2.0895,-.7864,-.4713;3.1745,2.3246,1.7282;2.3521,2.7432,1.3921;3.4279,2.8486,2.4981;2.8725,-.3306,2.3637;1.9649,-.4575,2.7064;2.7019,-1.07,1.0229;.1975,-.9912,2.7536;-.3978,-1.1783,3.4894;.1481,-1.763,2.1466;.4062,-5.5674,.911;1.1778,-5.9146,.4444;-.3508,-5.9743,.4693;1.4583,.3654,-1.1843;.7938,.6354,-.5082;.9263,.0461,-1.9465;.3269,3.4328,-2.0513;1.0692,2.92,-2.3963;.4811,3.4567,-1.0814;-1.7511,1.7742,-2.6877;-1.045,2.4231,-2.4485;-2.3176,2.215,-3.3328;-5.1146,1.2049,.5939;-5.7663,.4932,.5492;-1.2392,.7476,.4581;-5.0281,1.3982,1.5365;-.2072,.2966,1.5648;-.3663,-2.5719,.0295; Optimization 14H2OH3O CONF303 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/CONF303/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 6 6 6 8 9 10 10 12 12 14 14 14 14 15 16 16 17 17 17 19 20 20 23 23 24 26 26 26 29 29 32 32 35 35 35 38 38 41 41 11 33 43 45 10 4 12 5 8 43 7 9 34 41 38 11 21 13 46 15 18 28 46 29 20 23 18 19 25 32 21 22 24 25 26 27 28 45 30 31 33 34 36 37 39 39 40 42 44 1.7012 1.7897 0.9851 0.9804 0.9654 1.8363 0.9792 0.9805 0.9805 1.7426 0.9649 0.9841 1.7865 1.7942 1.7781 0.9885 1.809 0.977 1.7199 0.9836 1.558 1.7894 0.9912 1.7685 1.7618 0.9863 1.0219 1.039 1.029 1.4944 0.9821 0.9652 0.9785 1.5407 1.8468 0.9648 0.9831 1.7988 0.9662 0.9662 0.9857 0.9828 0.966 0.9824 1.7491 0.9883 0.9651 0.9661 0.9661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 33 33 43 3 3 3 5 5 8 7 7 9 2 2 11 3 3 13 15 15 15 18 18 28 18 18 19 16 16 21 16 16 24 23 24 24 24 27 27 28 14 15 15 30 19 19 33 36 36 37 9 9 39 8 8 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 24 26 26 26 26 26 26 28 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 33 43 45 43 45 45 5 8 43 8 43 43 9 34 34 11 21 21 13 46 46 18 28 46 28 46 46 19 25 25 21 22 22 24 25 25 26 27 28 45 28 45 45 26 30 31 31 33 34 34 37 39 39 39 40 40 42 44 44 85.7944 120.9836 123.1667 104.8891 110.8646 106.9029 106.2652 131.5434 88.3433 107.319 99.823 118.6455 106.4641 121.0607 98.4396 106.2538 113.3708 96.3371 102.9198 110.5098 110.0538 115.9235 124.0193 107.5947 89.7183 107.8964 110.0624 104.7942 105.8056 104.8998 112.8736 110.9748 105.1504 105.8811 107.4491 98.0365 159.094 131.7653 105.0284 89.5147 106.7107 120.2637 98.2038 162.8479 110.5658 110.1877 104.6891 99.7071 110.3825 104.8416 104.1724 102.4237 111.1895 103.8046 119.8434 106.3335 111.3558 111.1435 104.6512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 6 1 14 20 14 17 10 17 1 6 35 1 1 12 4 4 6 1 14 20 14 17 10 17 1 6 35 1 1 12 3 8 9 11 15 16 18 19 21 25 33 34 39 43 45 46 3 8 9 11 15 16 18 19 21 25 33 34 39 43 45 46 12 41 38 10 29 23 17 32 20 23 32 32 38 4 26 14 12 41 38 10 29 23 17 32 20 23 32 32 38 4 26 14 6 40 1 16 42 1 1 3 7 1 3 4 1 6 3 1 6 40 1 16 42 1 1 3 7 1 3 4 1 6 3 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 -2 165.831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6598 165.0207 173.9454 181.0793 181.5011 171.7544 176.8253 174.4415 173.2926 178.5252 170.8446 178.1558 170.7635 177.3001 176.3975 177.4907 180.7055 178.5597 167.1597 183.0518 176.6989 179.4463 172.2767 182.6388 176.9501 187.7505 180.1675 185.8617 182.6278 172.6668 181.4191 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 11 11 11 33 33 33 45 45 45 33 33 43 43 45 45 11 11 11 33 33 33 43 43 43 11 11 43 43 45 45 5 5 8 8 43 43 3 3 5 5 43 43 7 7 9 9 7 7 34 34 2 2 11 11 3 3 3 13 13 13 15 15 28 28 46 46 18 18 28 28 46 46 15 18 46 18 18 19 19 18 18 25 25 21 21 22 22 16 25 23 23 23 24 27 45 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 23 23 24 24 24 26 26 26 35 35 35 35 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 12 12 12 12 12 12 41 41 41 41 41 41 32 32 32 32 38 38 38 38 20 20 20 20 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 28 28 28 23 23 23 23 32 32 32 32 23 23 23 23 24 24 26 26 26 28 28 28 38 38 38 38 3 5 8 3 5 8 3 5 8 2 21 2 21 2 21 24 27 28 24 27 28 24 27 28 19 34 19 34 19 34 13 46 13 46 13 46 42 44 42 44 42 44 19 33 19 33 39 40 39 40 16 22 16 22 15 18 28 15 18 28 19 25 19 25 19 25 30 31 30 31 30 31 26 26 26 16 24 16 24 33 34 33 34 24 25 24 25 26 26 27 28 45 14 14 14 9 40 9 40 148.1502 42.1077 -73.3038 57.8882 -48.1543 -163.5658 -58.5138 -164.5563 80.0322 170.7185 -71.8165 68.948 -173.5869 -80.3134 37.1516 -42.7159 97.8899 -147.6488 53.3452 -166.0491 -51.5878 165.3665 -54.0277 60.4335 124.2534 -122.8312 -114.2101 -1.2947 0.0378 112.9532 12.7681 126.3335 143.6831 -102.7516 -86.65 26.9153 -17.5264 98.3779 115.5181 -128.5777 -132.2495 -16.3452 -91.909 163.814 153.1958 48.9188 -93.2451 26.1846 31.5533 150.9831 114.115 -7.3815 3.7096 -117.7869 138.5296 -95.3779 -0.1197 -109.3235 16.769 112.0271 140.8682 -110.5797 -91.0827 17.4694 19.0898 127.6418 -19.9988 -135.7987 -127.393 116.8071 101.8399 -13.9599 154.6452 33.0355 -75.9517 -130.1146 -21.6513 -21.4141 87.0492 55.701 -53.2438 -53.7 -162.6449 -33.8028 70.4077 84.8537 -170.9358 108.632 -2.1626 155.6392 25.9285 -72.4366 -50.8369 165.9679 40.8734 11.2094 -115.2368 -98.5595 134.9943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00034 0.00036 0.00044 0.00047 0.00065 0.00101 0.00137 0.00147 0.00176 0.00193 0.00201 0.00207 0.00258 0.00310 0.00318 0.00337 0.00365 0.00403 0.00421 0.00437 0.00465 0.00486 0.00524 0.00541 0.00568 0.00590 0.00644 0.00668 0.00684 0.00733 0.00791 0.00838 0.00882 0.00934 0.00937 0.00986 0.01014 0.01069 0.01098 0.01133 0.01190 0.01220 0.01245 0.01269 0.01280 0.01305 0.01335 0.01356 0.01369 0.01391 0.01407 0.01453 0.01458 0.01482 0.01520 0.01581 0.01640 0.01674 0.01682 0.01703 0.01749 0.01825 0.01858 0.01889 0.01996 0.02003 0.02043 0.02102 0.02174 0.02253 0.02292 0.02405 0.02522 0.02578 0.03045 0.03081 0.03436 0.03951 0.04215 0.04421 0.04713 0.04872 0.04958 0.05441 0.05645 0.05683 0.06028 0.06144 0.06630 0.06751 0.07098 0.07525 0.07661 0.08150 0.09074 0.13060 0.24121 0.29471 0.31052 0.32611 0.38399 0.41127 0.41908 0.42024 0.42490 0.43056 0.43375 0.44393 0.45030 0.45278 0.45366 0.45848 0.46113 0.46180 0.46267 0.46734 0.47302 0.48848 0.52264 0.52332 0.52427 0.52546 0.52598 0.52606 0.52758 0.52778 0.52786 0.52872 0.65620 1.02448 2.00640 Angle between quadratic step and forces= 78.65 degrees. 1 2 3 0.00134225 0.00000221 0.00000000 0.00000127 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.21481 3.38208 1.86165 1.85262 1.82442 3.47019 1.85043 1.85293 1.85289 3.29313 1.82346 1.85964 3.37605 3.39046 3.36003 1.86794 3.41852 1.84621 3.25013 1.85871 2.94418 3.38139 1.87318 3.34196 3.32928 1.86377 1.93113 1.96344 1.94459 2.82404 1.85585 1.82394 1.84904 2.91142 3.48987 1.82321 1.85774 3.39927 1.82587 1.82587 1.86266 1.85718 1.82546 1.85643 3.30534 1.86769 1.82377 1.82560 1.82571 1.49740 2.11156 2.14966 1.83066 1.93495 1.86581 1.85468 2.29587 1.54188 1.87307 1.74224 2.07075 1.85815 2.11291 1.71810 1.85448 1.97869 1.68140 1.79629 1.92876 1.92080 2.02325 2.16454 1.87788 1.56588 1.88315 1.92095 1.82900 1.84666 1.83085 1.97002 1.93688 1.83522 1.84797 1.87534 1.71106 2.77671 2.29974 1.83309 1.56233 1.86245 2.09900 1.71398 2.84223 1.92974 1.92314 1.82717 1.74022 1.92654 1.82983 1.81815 1.78763 1.94062 1.81173 2.09166 1.85587 1.94352 1.93982 1.82651 2.89430 3.17056 2.88015 3.03592 3.16043 3.16779 2.99768 3.08618 3.04458 3.02453 3.11585 2.98180 3.10941 2.98039 3.09447 3.07872 3.09780 3.15391 3.11646 2.91749 3.19486 3.08398 3.13193 3.00679 3.18765 3.08836 3.27686 3.14452 3.24390 3.18746 3.01360 3.16636 2.58571 0.73492 -1.27939 1.01034 -0.84045 -2.85476 -1.02126 -2.87205 1.39683 2.97960 -1.25343 1.20337 -3.02966 -1.40173 0.64842 -0.74553 1.70850 -2.57696 0.93105 -2.89810 -0.90038 2.88619 -0.94296 1.05476 2.16863 -2.14381 -1.99334 -0.02260 0.00066 1.97141 0.22285 2.20494 2.50774 -1.79335 -1.51233 0.46976 -0.30589 1.71702 2.01617 -2.24410 -2.30819 -0.28528 -1.60411 2.85909 2.67377 0.85379 -1.62743 0.45701 0.55071 2.63515 1.99168 -0.12883 0.06474 -2.05577 2.41780 -1.66466 -0.00209 -1.90806 0.29267 1.95524 2.45861 -1.92998 -1.58969 0.30490 0.33318 2.22777 -0.34905 -2.37013 -2.22343 2.03867 1.77744 -0.24365 2.69907 0.57658 -1.32561 -2.27093 -0.37789 -0.37375 1.51929 0.97217 -0.92928 -0.93724 -2.83869 -0.58997 1.22885 1.48098 -2.98339 1.89599 -0.03774 2.71642 0.45254 -1.26426 -0.88727 2.89669 0.71338 0.19564 -2.01126 -1.72019 2.35609 -0.00001 -0.00001 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0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00041 -0.00002 0.00003 0.00001 0.00109 -0.00009 0.00001 0.00002 0.00049 0.00001 0.00001 -0.00017 0.00004 0.00015 0.00004 0.00030 0.00008 0.00008 0.00001 0.00104 0.00020 -0.00002 -0.00021 -0.00012 0.00001 -0.00025 0.00033 0.00012 -0.00103 -0.00001 0.00000 0.00002 -0.00050 -0.00036 0.00001 0.00002 -0.00037 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00009 0.00000 0.00001 0.00001 0.00001 0.00029 -0.00009 -0.00023 0.00038 -0.00024 0.00005 -0.00045 0.00168 -0.00105 0.00009 -0.00041 -0.00050 0.00008 0.00234 0.00018 -0.00004 -0.00126 0.00045 0.00003 0.00114 0.00000 0.00118 -0.00043 -0.00006 -0.00014 0.00023 -0.00068 -0.00009 -0.00003 -0.00003 -0.00027 0.00003 0.00007 0.00007 0.00085 -0.00001 0.00022 -0.00046 -0.00055 0.00078 -0.00003 0.00019 0.00023 -0.00007 0.00090 -0.00040 0.00001 0.00033 0.00007 -0.00003 0.00001 -0.00005 0.00016 0.00033 -0.00056 -0.00004 -0.00128 -0.00137 -0.00003 -0.00040 0.00036 -0.00013 0.00016 -0.00046 -0.00004 -0.00041 0.00014 -0.00034 0.00012 0.00015 -0.00046 0.00010 0.00022 0.00071 -0.00006 -0.00028 -0.00016 -0.00024 0.00016 -0.00013 -0.00014 0.00007 0.00017 -0.00008 -0.00016 0.00009 0.00001 0.00001 0.00010 -0.00015 0.00018 0.00088 0.00143 0.00188 0.00025 0.00081 0.00126 0.00026 0.00082 0.00126 0.00054 -0.00060 -0.00014 -0.00128 0.00047 -0.00068 -0.00021 -0.00010 0.00028 -0.00024 -0.00013 0.00025 0.00031 0.00042 0.00080 -0.00070 -0.00050 -0.00067 -0.00047 -0.00050 -0.00031 -0.00076 -0.00059 0.00073 0.00090 -0.00012 0.00005 -0.00158 -0.00333 -0.00007 -0.00182 -0.00064 -0.00240 0.00158 0.00131 0.00032 0.00005 -0.00330 -0.00347 -0.00047 -0.00064 0.00059 0.00064 0.00072 0.00077 -0.00173 -0.00019 -0.00052 -0.00112 0.00042 0.00009 0.00026 0.00009 0.00010 -0.00006 -0.00067 -0.00083 0.00277 0.00248 0.00206 0.00177 0.00386 0.00357 0.00337 0.00215 0.00204 -0.00020 0.00006 -0.00030 -0.00005 0.00007 -0.00010 0.00009 -0.00009 -0.00112 -0.00077 -0.00116 -0.00081 -0.00145 -0.00238 0.00179 0.00310 0.00266 -0.00259 -0.00147 -0.00179 0.00009 0.00061 0.00004 0.00055 -0.00037 -0.00041 -0.00002 0.00003 0.00001 0.00109 -0.00009 0.00001 0.00002 0.00049 0.00001 0.00001 -0.00017 0.00004 0.00015 0.00004 0.00030 0.00008 0.00008 0.00001 0.00104 0.00020 -0.00002 -0.00021 -0.00012 0.00001 -0.00025 0.00033 0.00012 -0.00103 -0.00001 0.00000 0.00002 -0.00050 -0.00036 0.00001 0.00002 -0.00037 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00009 0.00000 0.00001 0.00001 0.00001 0.00029 -0.00009 -0.00023 0.00038 -0.00024 0.00005 -0.00045 0.00168 -0.00105 0.00009 -0.00041 -0.00050 0.00008 0.00234 0.00018 -0.00004 -0.00126 0.00045 0.00003 0.00114 0.00000 0.00118 -0.00043 -0.00006 -0.00014 0.00023 -0.00068 -0.00009 -0.00003 -0.00003 -0.00027 0.00003 0.00007 0.00007 0.00085 -0.00001 0.00022 -0.00046 -0.00055 0.00078 -0.00003 0.00019 0.00023 -0.00007 0.00090 -0.00040 0.00001 0.00033 0.00007 -0.00003 0.00001 -0.00005 0.00016 0.00033 -0.00056 -0.00004 -0.00128 -0.00137 -0.00003 -0.00040 0.00036 -0.00013 0.00016 -0.00046 -0.00004 -0.00041 0.00014 -0.00034 0.00012 0.00015 -0.00046 0.00010 0.00022 0.00071 -0.00006 -0.00028 -0.00016 -0.00024 0.00016 -0.00013 -0.00014 0.00007 0.00017 -0.00008 -0.00016 0.00009 0.00002 0.00001 0.00010 -0.00015 0.00018 0.00088 0.00143 0.00188 0.00025 0.00081 0.00126 0.00026 0.00082 0.00126 0.00054 -0.00060 -0.00014 -0.00128 0.00047 -0.00068 -0.00021 -0.00010 0.00028 -0.00024 -0.00013 0.00025 0.00031 0.00042 0.00080 -0.00070 -0.00050 -0.00067 -0.00047 -0.00050 -0.00031 -0.00076 -0.00059 0.00073 0.00090 -0.00012 0.00005 -0.00158 -0.00333 -0.00007 -0.00182 -0.00065 -0.00240 0.00158 0.00131 0.00032 0.00005 -0.00330 -0.00347 -0.00047 -0.00064 0.00059 0.00064 0.00072 0.00077 -0.00173 -0.00019 -0.00052 -0.00112 0.00042 0.00009 0.00026 0.00009 0.00010 -0.00006 -0.00067 -0.00083 0.00277 0.00248 0.00206 0.00177 0.00386 0.00357 0.00337 0.00215 0.00204 -0.00020 0.00006 -0.00030 -0.00005 0.00007 -0.00010 0.00009 -0.00009 -0.00111 -0.00077 -0.00116 -0.00081 -0.00145 -0.00238 0.00179 0.00310 0.00266 -0.00258 -0.00147 -0.00179 0.00009 0.00061 0.00004 0.00055 3.21444 3.38167 1.86162 1.85265 1.82442 3.47127 1.85034 1.85294 1.85290 3.29362 1.82347 1.85965 3.37588 3.39050 3.36019 1.86798 3.41882 1.84629 3.25020 1.85871 2.94522 3.38159 1.87316 3.34175 3.32916 1.86378 1.93087 1.96377 1.94470 2.82301 1.85584 1.82394 1.84906 2.91092 3.48951 1.82322 1.85776 3.39889 1.82588 1.82588 1.86270 1.85718 1.82546 1.85642 3.30543 1.86769 1.82378 1.82562 1.82572 1.49769 2.11147 2.14944 1.83104 1.93471 1.86586 1.85423 2.29755 1.54084 1.87316 1.74183 2.07025 1.85823 2.11525 1.71827 1.85444 1.97744 1.68185 1.79632 1.92989 1.92080 2.02443 2.16411 1.87783 1.56574 1.88338 1.92027 1.82891 1.84663 1.83082 1.96974 1.93691 1.83529 1.84805 1.87619 1.71105 2.77693 2.29928 1.83254 1.56311 1.86243 2.09919 1.71421 2.84216 1.93064 1.92274 1.82718 1.74055 1.92661 1.82980 1.81816 1.78758 1.94078 1.81207 2.09110 1.85583 1.94224 1.93845 1.82647 2.89390 3.17093 2.88003 3.03608 3.15997 3.16775 2.99727 3.08632 3.04424 3.02464 3.11601 2.98134 3.10950 2.98061 3.09519 3.07866 3.09751 3.15375 3.11622 2.91764 3.19472 3.08384 3.13199 3.00697 3.18757 3.08821 3.27696 3.14453 3.24391 3.18755 3.01346 3.16654 2.58658 0.73635 -1.27751 1.01059 -0.83964 -2.85351 -1.02100 -2.87123 1.39809 2.98014 -1.25404 1.20324 -3.03094 -1.40126 0.64774 -0.74574 1.70840 -2.57667 0.93081 -2.89823 -0.90013 2.88650 -0.94254 1.05556 2.16793 -2.14431 -1.99401 -0.02307 0.00016 1.97110 0.22209 2.20434 2.50847 -1.79246 -1.51245 0.46981 -0.30747 1.71369 2.01610 -2.24592 -2.30883 -0.28768 -1.60254 2.86040 2.67409 0.85384 -1.63074 0.45354 0.55024 2.63451 1.99227 -0.12819 0.06547 -2.05500 2.41607 -1.66485 -0.00261 -1.90917 0.29309 1.95533 2.45887 -1.92989 -1.58959 0.30483 0.33251 2.22694 -0.34628 -2.36765 -2.22137 2.04044 1.78130 -0.24007 2.70243 0.57873 -1.32357 -2.27113 -0.37783 -0.37405 1.51925 0.97224 -0.92938 -0.93715 -2.83878 -0.59109 1.22808 1.47982 -2.98420 1.89454 -0.04012 2.71821 0.45564 -1.26159 -0.88986 2.89521 0.71159 0.19573 -2.01066 -1.72015 2.35665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.006007 0.001342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306911e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1434.8986452030 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) -0.0477832094 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.202471 0.000000 3.203659 6.147650 0.000000 2.719004 5.030227 1.836343 0.000000 3.001594 4.890947 2.311324 0.980528 0.000000 4.247134 6.330580 3.021891 3.727573 3.262472 0.000000 5.173490 7.070739 3.881501 4.612449 4.075874 0.964935 0.000000 3.340242 5.316586 2.592633 0.980506 1.579632 4.634077 5.480373 0.000000 4.068566 5.873752 3.045013 3.253006 2.588514 0.984080 1.561333 4.085397 0.000000 2.670946 0.965439 5.592755 4.692812 4.514542 5.537593 6.260873 5.146751 5.165378 0.000000 1.701205 1.563126 4.713270 3.861352 3.821498 5.041369 5.854567 4.341010 4.705753 0.988473 0.000000 3.744511 6.768630 0.979204 2.795480 3.145165 2.816802 3.574563 3.567603 3.144951 6.120594 5.269026 0.000000 3.835275 6.639666 1.530068 3.020898 3.066455 1.865521 2.602390 3.898297 2.326525 5.918540 5.165695 0.976973 0.000000 3.819513 6.875427 3.176073 4.555136 5.100836 4.572105 5.296263 5.281385 5.114737 6.189845 5.344140 2.709704 3.170065 0.000000 4.792417 7.852393 3.791659 5.321793 5.892141 5.181316 5.813131 6.003420 5.804451 7.168098 6.325555 3.183211 3.690677 0.983585 0.000000 3.571897 4.366918 6.078557 6.217950 6.443669 6.325927 7.029283 6.883215 6.542961 3.765066 3.526017 6.146170 6.129654 4.589445 5.344698 0.000000 3.808102 6.046495 4.565655 5.527320 5.720812 4.416181 4.983678 6.411126 5.023007 5.190469 4.660592 4.181424 4.036209 2.573485 3.171466 3.008495 0.000000 3.687477 6.347226 3.923910 5.079955 5.408201 4.331878 4.974381 5.927650 4.947480 5.547283 4.866143 3.479783 3.528732 1.557993 2.175922 3.547580 1.021907 0.000000 3.259355 5.387936 4.128042 4.914649 4.967043 3.594353 4.185893 5.836877 4.127542 4.483368 3.992311 3.846573 3.528657 2.958355 3.706772 3.113572 1.039009 1.632813 0.000000 3.890983 3.315609 6.786670 6.536416 6.555359 6.608795 7.253767 7.152754 6.636684 2.787512 3.032293 6.996953 6.826862 5.982115 6.829456 1.761777 4.239289 4.901964 3.961443 0.000000 3.297092 2.364351 6.309354 5.847369 5.809453 6.167368 6.847947 6.418941 6.065946 1.809002 2.155067 6.630018 6.446830 5.971457 6.885194 2.326665 4.464001 5.028214 3.999880 0.982071 0.000000 4.548166 3.510665 7.568626 7.211611 7.267752 7.538508 8.197556 7.748062 7.525845 3.229649 3.569956 7.826045 7.709646 6.717810 7.545519 2.291902 5.075540 5.702432 4.880745 0.965186 1.546452 0.000000 3.784151 5.152222 5.889301 6.273826 6.603989 6.362215 7.072532 6.953159 6.685962 4.540279 4.139105 5.852830 5.929628 3.942040 4.597668 0.986267 2.564594 2.961453 2.976309 2.746783 3.265364 3.230067 0.000000 3.285968 4.985619 5.361448 5.689608 6.134922 6.284026 7.077668 6.293795 6.546258 4.458651 3.891238 5.410937 5.627528 3.511498 4.206510 1.567887 2.828329 2.902995 3.197132 3.187459 3.481573 3.621272 0.978469 0.000000 3.656514 5.609936 5.049350 5.774602 6.027250 5.169815 5.804169 6.589277 5.653781 4.820390 4.332644 4.817011 4.772288 2.987686 3.632824 2.063400 1.029031 1.635861 1.639596 3.499116 3.846928 4.249520 1.540658 1.937147 0.000000 2.773689 5.251872 4.198658 4.538711 5.211857 5.961635 6.855147 5.004954 6.140357 4.838156 3.992928 4.379030 4.870973 2.744065 3.453643 3.252002 3.498672 3.026237 3.744496 4.572549 4.521217 5.024353 2.782805 1.846761 3.045182 0.000000 3.393632 5.731481 4.593352 4.834349 5.614784 6.695052 7.608164 5.135212 6.824518 5.450258 4.591939 4.843867 5.463368 3.301660 3.859567 4.032898 4.416244 3.863365 4.693306 5.304102 5.228628 5.642174 3.561040 2.591321 3.962740 0.964799 0.000000 3.041873 5.870784 3.692090 4.419971 5.097944 5.483088 6.341486 4.977664 5.780421 5.350338 4.474627 3.692933 4.229235 1.789355 2.477610 3.688123 3.067794 2.366796 3.402422 5.103186 5.072721 5.669827 3.085721 2.306180 2.874894 0.983073 1.562919 0.000000 6.548008 9.603636 5.226672 6.865865 7.460626 6.555988 7.049055 7.476476 7.260305 8.923846 8.086106 4.517070 5.037249 2.751393 1.768488 6.817676 4.584835 3.701354 5.253759 8.403215 8.548867 9.081714 5.968037 5.635972 5.050652 4.937606 5.153493 4.008362 0.000000 7.030059 10.008535 5.774115 7.463066 7.973160 6.684398 7.073942 8.144035 7.474723 9.271097 8.489531 4.979365 5.345523 3.222340 2.293819 6.996909 4.567802 3.819176 5.288495 8.574289 8.788272 9.277571 6.143059 5.959547 5.111509 5.525631 5.846926 4.603663 0.966209 0.000000 6.920459 10.060264 5.156978 6.859559 7.455770 6.590407 7.043163 7.419455 7.276384 9.392531 8.523549 4.419231 4.985144 3.226000 2.289208 7.577613 5.259089 4.338212 5.809796 9.103998 9.173371 9.810010 6.769760 6.387617 5.803184 5.509009 5.667803 4.560390 0.966211 1.529895 0.000000 2.770096 4.519608 3.835730 4.197516 3.997668 2.761212 3.398718 5.127165 3.032719 3.583972 3.187347 3.793626 3.269915 3.888166 4.739380 3.675284 2.527580 2.932590 1.494416 3.907282 3.618182 4.858631 3.882428 4.008944 2.911852 4.351651 5.260351 4.164346 6.379200 6.493757 6.796901 0.000000 1.789720 3.836445 3.387075 3.478590 3.389406 3.072660 3.876439 4.356520 3.129909 2.964344 2.377105 3.563387 3.234866 3.702722 4.643095 3.434497 2.815514 3.015235 1.923948 3.677262 3.237610 4.568821 3.674535 3.591599 2.982219 3.693354 4.548651 3.635608 6.374884 6.630053 6.778932 0.985679 0.000000 3.187525 5.124381 3.395146 3.912522 3.605097 1.786527 2.429330 4.876718 2.162441 4.227455 3.787437 3.277739 2.573950 3.963997 4.745756 4.619093 3.036708 3.243225 2.054790 4.873346 4.522608 5.819516 4.744259 4.793960 3.635384 4.868070 5.727237 4.542285 6.320320 6.427215 6.611487 0.982775 1.560023 0.000000 3.875985 3.333671 5.379620 4.546410 3.838508 4.111205 4.544021 5.121890 3.508386 2.785905 3.042099 5.820624 5.256222 6.841873 7.766100 5.700966 5.838075 6.197962 4.837843 4.860238 4.053966 5.536686 6.335300 6.360288 5.947024 6.532665 7.244751 6.682136 9.475476 9.712178 9.762483 3.382468 3.228702 3.440987 0.000000 4.048680 3.853526 5.418826 4.904753 4.225863 3.732887 4.065147 5.607903 3.320645 3.130838 3.364773 5.703443 5.042462 6.577939 7.467031 5.437804 5.316287 5.774429 4.299259 4.668870 4.003691 5.433594 6.039544 6.184437 5.502443 6.525241 7.320470 6.589165 9.133062 9.280675 9.451772 2.854195 2.976562 2.912407 0.965990 0.000000 3.273553 2.381956 5.333883 4.430889 3.893483 4.516980 5.085445 4.975695 3.990583 1.805983 2.156670 5.824483 5.384435 6.535803 7.494854 4.961388 5.511443 5.880170 4.578502 4.053372 3.182480 4.676115 5.650769 5.645338 5.463617 5.879768 6.568699 6.146250 9.241710 9.520213 9.593764 3.243748 2.895844 3.546703 0.982378 1.537171 0.000000 3.883472 4.995015 3.572815 2.765855 1.804956 2.740331 3.270782 3.319586 1.778053 4.515309 4.145392 4.105006 3.585297 6.078739 6.881168 6.852774 6.058733 5.999831 5.120432 6.638128 5.866908 7.407351 7.164150 6.919921 6.456581 6.407215 6.978873 6.284054 8.455937 8.803726 8.483313 3.813782 3.538876 3.271733 2.733852 3.058086 3.223974 0.000000 3.671531 4.256904 4.138847 3.262222 2.381052 3.089401 3.603861 3.833019 2.230900 3.756550 3.554989 4.653176 4.106097 6.274316 7.140443 6.360565 5.889733 5.981808 4.902526 5.937936 5.137492 6.682598 6.788778 6.627998 6.188039 6.345343 6.974760 6.329458 8.788585 9.100883 8.916905 3.478318 3.215864 3.128600 1.749111 2.172449 2.294912 0.988337 0.000000 4.783896 5.599463 4.302012 3.405867 2.430735 3.389570 3.728377 3.767646 2.408474 5.213678 4.931923 4.838260 4.316699 6.975340 7.746267 7.777342 6.998631 6.938297 6.051338 7.469206 6.664122 8.210457 8.115917 7.871089 7.413445 7.324634 7.857623 7.206140 9.273311 9.621609 9.240637 4.721682 4.489370 4.141133 3.180944 3.583909 3.800473 0.965097 1.563558 0.000000 4.779118 6.207796 4.216518 2.774358 3.220620 6.362646 7.161077 1.794154 5.749148 6.286966 5.556687 5.160960 5.594529 6.753615 7.400759 8.238739 8.068156 7.541808 7.549745 8.440974 7.665236 8.905150 8.323746 7.572680 8.152133 6.140563 6.025914 6.238215 8.743222 9.502834 8.616889 6.860727 6.037271 6.655020 6.447481 7.079715 6.260163 4.733509 5.225126 4.925712 0.000000 5.442784 7.120821 4.375186 3.252912 3.767686 6.708296 7.473762 2.326940 6.160201 7.156721 6.382080 5.248106 5.770110 6.919603 7.461784 8.868447 8.482355 7.865323 8.024444 9.202302 8.466531 9.689114 8.865700 8.082595 8.624288 6.529189 6.344988 6.528535 8.657990 9.449361 8.435778 7.430726 6.646327 7.156778 7.247799 7.828771 7.104366 5.314169 5.916214 5.470691 0.966068 0.000000 0.985141 3.739347 2.494783 1.742647 2.140394 3.949219 4.902351 2.374121 3.659223 3.308405 2.364341 3.216157 3.383034 3.899877 4.826269 4.527072 4.360005 4.074360 3.781152 4.856067 4.213413 5.509798 4.658409 4.095563 4.376684 3.218274 3.688603 3.328498 6.541513 7.087081 6.780340 3.181214 2.253811 3.311164 3.994994 4.265645 3.559359 3.348399 3.360547 4.205589 3.904622 4.535114 0.000000 4.753595 6.019324 4.667249 3.242750 3.801356 6.951296 7.801375 2.324405 6.376334 6.198506 5.466964 5.611101 6.112503 6.851039 7.509337 8.042275 8.162943 7.641068 7.711247 8.256985 7.503175 8.633163 8.129757 7.328967 8.130719 5.873500 5.647243 6.095732 8.856753 9.653097 8.796008 7.109326 6.217513 7.029554 6.759247 7.413502 6.437594 5.359482 5.726778 5.632443 0.966122 1.529322 3.992704 0.000000 0.980366 3.794609 3.360208 3.200182 3.696132 4.796073 5.729238 3.754778 4.762341 3.325638 2.383286 3.797085 4.070274 3.275240 4.216438 3.233707 3.536823 3.283107 3.254719 3.946549 3.544786 4.538417 3.242928 2.567097 3.259477 1.798815 2.432259 2.169526 5.932147 6.461627 6.367487 3.214965 2.326809 3.698209 4.816289 4.919476 4.178760 4.759224 4.618454 5.667466 5.084313 5.654514 1.578998 4.945219 0.000000 3.599849 6.751690 2.257652 3.805400 4.316057 3.822629 4.572692 4.561557 4.325301 6.066697 5.195215 1.719892 2.250524 0.991245 1.593561 5.082412 3.009254 2.087836 3.077270 6.276793 6.123432 7.061949 4.578453 4.131710 3.557580 3.199554 3.730117 2.324062 3.216623 3.705387 3.430733 3.664651 3.452816 3.525495 6.392697 6.172990 6.188395 5.309352 5.617006 6.166615 6.093391 6.230952 3.459000 6.305959 3.257427 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:-.6193,.4647,1.0407;-2.7656,2.7794,1.5809;-.0608,-2.4927,-.0571;-1.6107,-2.058,.8266;-2.2776,-1.867,.1336;-.8514,-1.4075,-2.7644;-.9651,-1.5494,-3.7121;-2.0789,-2.4927,1.5703;-1.7502,-1.4504,-2.3662;-2.2127,2.596,.811;-1.6773,1.7969,1.0388;.6665,-2.5877,-.7059;.272,-2.2393,-1.5289;2.7508,-1.0176,.0242;3.5979,-1.4989,-.1108;1.4772,3.3377,.7109;2.3575,1.2023,-1.2168;2.5887,.3123,-.7711;1.3532,1.1191,-1.4701;-.0042,4.27,.5104;-.8149,3.7321,.6444;-.0592,4.9765,1.1656;2.3213,2.8304,.7644;2.1772,2.1421,1.4447;2.3838,1.9065,-.4669;1.912,.4665,2.1745;2.0894,.1135,3.0547;2.3172,-.1582,1.5325;5.157,-2.3115,-.302;5.5965,-2.0168,-1.1105;5.0253,-3.2605,-.4267;-.128,1.0044,-1.6315;-.383,.8176,-.6979;-.3563,.1849,-2.1236;-3.4729,1.4465,-1.3917;-2.863,1.6676,-2.1075;-3.0782,1.8722,-.5992;-3.1731,-1.2698,-1.3153;-3.338,-.2954,-1.3069;-4.0087,-1.6843,-1.563;-2.8957,-3.2706,2.9656;-2.5855,-4.1764,3.0945;-.965,-.4574,1.0671;-2.6804,-2.8186,3.7918;.2381,.4614,1.5161;2.015,-1.625,-.2447; 0.2687674 0.2277356 0.1761759 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= 1.34D-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= 515 507 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66571278171 -1147.66571278 1 1.143704527187e+03 -5.564420590069e+03 1.838182118650e+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. 14087 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287304. 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= 6.25D+01 1.13D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.85D+00 1.11D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.70D-02 1.14D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.67D-05 4.01D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.24D-08 2.18D-05. 77 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.78D-11 5.80D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 7.16D-14 3.77D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.76D-17 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 773 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.004 -0.477 166.143 1.702 1.715 161.740 153.145 -0.077 153.851 0.713 1.571 152.401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18557S Tue Nov 5 15:26:24 2024 -19.16963 -19.14111 -19.14011 -19.13354 -19.13268 -19.13265 -19.13156 -19.12775 -19.12673 -19.12639 -19.12628 -19.12536 -19.12076 -19.12049 -19.11767 -1.07574 -1.03324 -1.03105 -1.02839 -1.02772 -1.02422 -1.02062 -1.01844 -1.01576 -1.01312 -1.00791 -1.00667 -1.00155 -0.99812 -0.99461 -0.56772 -0.56366 -0.55306 -0.55006 -0.54753 -0.54288 -0.54205 -0.54112 -0.54041 -0.53810 -0.53414 -0.53294 -0.53128 -0.52906 -0.52755 -0.52387 -0.44873 -0.44325 -0.43783 -0.42991 -0.42648 -0.41800 -0.41441 -0.40785 -0.40241 -0.39868 -0.39498 -0.39086 -0.38451 -0.38264 -0.36752 -0.33841 -0.33564 -0.33533 -0.33394 -0.33275 -0.33179 -0.33106 -0.32919 -0.32825 -0.32687 -0.32449 -0.32414 -0.32054 -0.31711 -0.00299 0.02079 0.02537 0.03020 0.04626 0.05516 0.06489 0.06625 0.07921 0.08257 0.09229 0.10241 0.10495 0.10849 0.11023 0.11404 0.12049 0.12185 0.12967 0.13650 0.13699 0.14075 0.14595 0.14827 0.15571 0.15671 0.16026 0.16688 0.16784 0.17368 0.17655 0.17739 0.17850 0.18589 0.18812 0.19416 0.19656 0.19992 0.20483 0.20851 0.21085 0.21639 0.22035 0.22490 0.22773 0.23346 0.23627 0.24198 0.24370 0.24730 0.25072 0.25587 0.25923 0.26422 0.26631 0.27048 0.27478 0.27596 0.28020 0.28120 0.28300 0.28613 0.28710 0.29079 0.29439 0.29783 0.30002 0.30368 0.30796 0.31203 0.31948 0.32459 0.33067 0.33468 0.34163 0.35190 0.35664 0.38144 0.38506 0.41114 0.41844 0.42593 0.44169 0.45428 0.46142 0.46371 0.46868 0.47640 0.48705 0.48997 0.49631 0.50268 0.51364 0.52165 0.52501 0.52866 0.53471 0.54092 0.54741 0.55246 0.55519 0.57347 0.57807 0.58183 0.59576 0.60305 0.60992 0.61884 0.62886 0.63323 0.63761 0.64241 0.65459 0.66011 0.66981 0.67657 0.68655 0.69728 0.70465 0.71017 0.74315 0.77150 0.91708 0.92639 0.93459 0.93894 0.94567 0.94824 0.95281 0.95637 0.96971 0.97653 0.97970 0.99016 1.00085 1.01032 1.01831 1.02142 1.02533 1.02664 1.02793 1.04059 1.04426 1.05461 1.05744 1.06219 1.06760 1.07309 1.07843 1.08161 1.09295 1.09337 1.10271 1.10868 1.11293 1.11609 1.11963 1.12646 1.12811 1.14265 1.14797 1.15031 1.15726 1.16860 1.18574 1.19632 1.20864 1.22730 1.23206 1.26014 1.26520 1.27199 1.27544 1.28373 1.28705 1.28943 1.29274 1.30336 1.31040 1.31107 1.32202 1.32413 1.33300 1.34332 1.34788 1.35645 1.35824 1.37054 1.37828 1.38638 1.38989 1.39889 1.40145 1.41510 1.41698 1.42898 1.43363 1.44782 1.46713 1.46992 1.47389 1.48888 1.49512 1.51830 1.53281 1.54605 1.55148 1.55550 1.55572 1.56711 1.57254 1.58197 1.59030 1.59967 1.60586 1.60674 1.61740 1.63052 1.64474 1.65259 1.65608 1.66301 1.67212 1.68252 1.68767 1.70103 1.70640 1.71521 1.72314 1.73650 1.73896 1.75824 1.77211 1.77994 1.79558 1.80065 1.81196 1.83663 1.84379 1.86062 1.87456 1.89440 1.93544 1.96739 1.97253 2.02314 2.03377 2.04355 2.04785 2.05649 2.06534 2.08445 2.08971 2.18257 2.18974 2.19760 2.21100 2.22465 2.24194 2.26274 2.27973 2.29174 2.31635 2.33025 2.34175 2.36915 2.37125 2.37877 2.38121 2.40679 2.43459 2.45468 2.46475 2.47920 2.51187 2.53395 2.54602 2.56123 2.56308 2.56468 2.56835 2.57550 2.59010 2.61130 2.62297 2.67022 2.68800 2.69914 2.71087 2.71314 2.72707 2.74602 2.75341 2.76576 2.77339 2.78109 2.80216 2.81150 2.82279 2.85051 2.85338 2.87146 2.89735 2.91271 2.93652 2.99105 3.07183 3.07822 3.08166 3.09043 3.09125 3.09574 3.10267 3.10487 3.11131 3.11374 3.11642 3.12006 3.12338 3.12767 3.12982 3.14028 3.14403 3.14744 3.15126 3.16017 3.17298 3.17581 3.18203 3.18387 3.19006 3.20164 3.20656 3.22141 3.28712 3.29203 3.29313 3.29464 3.30152 3.30869 3.31121 3.31827 3.32072 3.32779 3.33012 3.33653 3.34886 3.35085 3.35729 3.40334 3.49172 3.66587 3.66944 3.68324 3.69117 3.70593 3.71227 3.72077 3.72679 3.73469 3.73680 3.74394 3.75904 3.77646 3.78825 3.86604 3.86876 3.88857 3.90282 3.90955 3.91278 3.91610 3.92300 3.93244 3.93873 3.94581 3.95076 3.96289 3.97783 3.98883 4.01374 4.97118 4.97138 4.98715 4.99522 5.00255 5.01666 5.02172 5.03477 5.03864 5.04555 5.05427 5.07544 5.10881 5.15829 5.22429 5.37292 5.37888 5.39052 5.39447 5.40586 5.41872 5.44875 5.45172 5.45965 5.46589 5.48890 5.50754 5.53266 5.54167 5.58961 5.58982 5.65357 5.65766 5.65990 5.66871 5.67726 5.68061 5.68433 5.71526 5.72657 5.72819 5.74222 5.75848 5.78193 5.79249 49.85666 49.85876 49.88048 49.88330 49.89598 49.90751 49.91395 49.91526 49.92754 49.93923 49.94547 49.94888 49.96401 49.98407 50.00575 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 -0.838296 0.336097 0.368061 -0.885716 0.389766 -0.763812 0.365587 0.502388 0.395627 -0.761008 0.431207 -0.704334 0.354427 -0.903700 0.522511 0.426719 -0.642483 0.476458 0.505845 -0.758064 0.418512 0.328890 -0.724405 0.351883 0.446677 -0.733756 0.365864 0.379952 -0.649106 0.325789 0.326624 -0.788107 0.379992 0.445054 -0.682646 0.296195 0.400437 -0.759273 0.416698 0.351347 -0.645144 0.325133 0.443034 0.322896 0.424001 0.416179 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 0.028739 0.006438 -0.002597 0.006297 0.018154 0.034990 0.786497 -0.010662 0.054197 0.012060 0.003307 0.036938 0.013986 0.008771 0.002884 1.00000 -5.45128763e-01 -2.83490664e+00 1.41912315e+00 1.66004151e+02 -4.76630665e-01 1.66143260e+02 1.70158781e+00 1.71545267e+00 1.61739810e+02 -1.9526 -0.0011 -0.0007 0.0003 6.9631 12.9399 20.2214 24.2989 28.4022 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 19.4290 24.2494 27.7955 30.3886 32.3119 44.6079 49.6612 54.2616 55.6128 58.8214 63.9547 64.4580 69.2290 74.5520 81.4617 86.0996 96.1043 107.6582 111.1569 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF303/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 CONF303 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 1434.8986452030 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) -0.0477832094 PCM SMD-Coulomb. 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0.2687674 0.2277356 0.1761759 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= 1.34D-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= 515 513 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66571278178 -1147.66571278 1 1.143704484598e+03 -5.564420579150e+03 1.838182150319e+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. PT219.500S Tue Nov 5 15:26:52 2024 -19.16963 -19.14111 -19.14012 -19.13354 -19.13268 -19.13264 -19.13156 -19.12775 -19.12672 -19.12639 -19.12628 -19.12536 -19.12077 -19.12049 -19.11767 -1.07574 -1.03324 -1.03105 -1.02840 -1.02772 -1.02422 -1.02062 -1.01844 -1.01576 -1.01312 -1.00791 -1.00667 -1.00155 -0.99812 -0.99461 -0.56772 -0.56366 -0.55306 -0.55006 -0.54753 -0.54288 -0.54205 -0.54112 -0.54041 -0.53810 -0.53414 -0.53294 -0.53128 -0.52906 -0.52755 -0.52387 -0.44873 -0.44325 -0.43783 -0.42991 -0.42648 -0.41799 -0.41441 -0.40785 -0.40241 -0.39868 -0.39498 -0.39086 -0.38451 -0.38264 -0.36752 -0.33841 -0.33564 -0.33533 -0.33394 -0.33275 -0.33179 -0.33106 -0.32919 -0.32825 -0.32687 -0.32449 -0.32414 -0.32054 -0.31711 -0.00299 0.02079 0.02537 0.03020 0.04626 0.05516 0.06489 0.06625 0.07921 0.08257 0.09229 0.10241 0.10495 0.10849 0.11023 0.11404 0.12049 0.12185 0.12967 0.13650 0.13699 0.14075 0.14595 0.14827 0.15571 0.15671 0.16026 0.16688 0.16784 0.17368 0.17655 0.17739 0.17850 0.18589 0.18812 0.19416 0.19656 0.19992 0.20483 0.20851 0.21085 0.21639 0.22035 0.22490 0.22773 0.23346 0.23627 0.24198 0.24370 0.24730 0.25072 0.25587 0.25923 0.26422 0.26631 0.27048 0.27478 0.27596 0.28020 0.28120 0.28300 0.28613 0.28710 0.29079 0.29439 0.29783 0.30002 0.30368 0.30797 0.31203 0.31948 0.32459 0.33067 0.33468 0.34163 0.35190 0.35664 0.38144 0.38506 0.41114 0.41844 0.42593 0.44169 0.45428 0.46142 0.46371 0.46868 0.47640 0.48705 0.48997 0.49631 0.50268 0.51364 0.52165 0.52501 0.52866 0.53471 0.54092 0.54741 0.55246 0.55519 0.57347 0.57807 0.58183 0.59576 0.60305 0.60992 0.61884 0.62886 0.63323 0.63761 0.64241 0.65459 0.66011 0.66981 0.67657 0.68655 0.69728 0.70465 0.71017 0.74315 0.77150 0.91708 0.92639 0.93459 0.93894 0.94567 0.94824 0.95281 0.95637 0.96971 0.97653 0.97970 0.99016 1.00085 1.01032 1.01832 1.02142 1.02533 1.02664 1.02793 1.04059 1.04426 1.05461 1.05744 1.06219 1.06760 1.07309 1.07843 1.08161 1.09295 1.09337 1.10271 1.10868 1.11293 1.11609 1.11963 1.12646 1.12811 1.14265 1.14797 1.15031 1.15726 1.16860 1.18574 1.19632 1.20864 1.22730 1.23206 1.26014 1.26520 1.27199 1.27544 1.28373 1.28705 1.28943 1.29274 1.30336 1.31040 1.31107 1.32202 1.32413 1.33300 1.34332 1.34788 1.35645 1.35824 1.37054 1.37828 1.38638 1.38989 1.39889 1.40145 1.41510 1.41698 1.42898 1.43363 1.44782 1.46713 1.46992 1.47389 1.48888 1.49512 1.51830 1.53281 1.54605 1.55148 1.55550 1.55572 1.56711 1.57254 1.58197 1.59030 1.59967 1.60586 1.60674 1.61740 1.63052 1.64474 1.65259 1.65608 1.66301 1.67212 1.68252 1.68767 1.70103 1.70640 1.71521 1.72314 1.73650 1.73896 1.75824 1.77211 1.77994 1.79558 1.80065 1.81196 1.83663 1.84379 1.86062 1.87456 1.89440 1.93544 1.96739 1.97253 2.02314 2.03377 2.04355 2.04785 2.05649 2.06534 2.08445 2.08971 2.18257 2.18974 2.19760 2.21100 2.22465 2.24194 2.26274 2.27973 2.29174 2.31635 2.33025 2.34175 2.36915 2.37125 2.37877 2.38121 2.40679 2.43459 2.45468 2.46475 2.47920 2.51187 2.53395 2.54602 2.56123 2.56308 2.56468 2.56835 2.57550 2.59010 2.61130 2.62297 2.67022 2.68800 2.69914 2.71087 2.71314 2.72707 2.74602 2.75341 2.76576 2.77339 2.78109 2.80216 2.81150 2.82279 2.85051 2.85338 2.87146 2.89735 2.91271 2.93652 2.99105 3.07183 3.07822 3.08166 3.09043 3.09125 3.09574 3.10267 3.10487 3.11131 3.11374 3.11642 3.12006 3.12338 3.12767 3.12982 3.14028 3.14403 3.14744 3.15126 3.16017 3.17298 3.17581 3.18203 3.18387 3.19006 3.20164 3.20656 3.22141 3.28712 3.29203 3.29313 3.29464 3.30152 3.30869 3.31121 3.31827 3.32072 3.32779 3.33012 3.33653 3.34886 3.35085 3.35729 3.40334 3.49172 3.66587 3.66944 3.68324 3.69117 3.70593 3.71227 3.72077 3.72679 3.73469 3.73680 3.74394 3.75904 3.77647 3.78825 3.86604 3.86876 3.88857 3.90282 3.90955 3.91278 3.91610 3.92300 3.93244 3.93873 3.94581 3.95076 3.96289 3.97783 3.98883 4.01374 4.97118 4.97138 4.98715 4.99522 5.00255 5.01666 5.02172 5.03477 5.03864 5.04555 5.05427 5.07544 5.10881 5.15829 5.22429 5.37292 5.37888 5.39052 5.39447 5.40586 5.41872 5.44875 5.45173 5.45965 5.46589 5.48890 5.50754 5.53266 5.54167 5.58961 5.58982 5.65357 5.65766 5.65990 5.66871 5.67726 5.68062 5.68433 5.71526 5.72657 5.72819 5.74222 5.75848 5.78193 5.79249 49.85666 49.85876 49.88048 49.88330 49.89598 49.90752 49.91395 49.91526 49.92754 49.93923 49.94547 49.94888 49.96401 49.98407 50.00575 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 -0.838297 0.336098 0.368061 -0.885715 0.389766 -0.763811 0.365587 0.502387 0.395627 -0.761008 0.431207 -0.704335 0.354427 -0.903700 0.522510 0.426719 -0.642481 0.476457 0.505844 -0.758062 0.418511 0.328890 -0.724405 0.351883 0.446676 -0.733755 0.365863 0.379952 -0.649106 0.325789 0.326624 -0.788106 0.379991 0.445053 -0.682645 0.296195 0.400437 -0.759274 0.416698 0.351347 -0.645146 0.325133 0.443035 0.322897 0.424002 0.416179 1.00000 -1.3856 -7.2056 3.6070 8.1763 -64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501 -1.1726 -12.1872 13.3598 -11.7612 -10.5643 9.2501 96.7207 -62.3339 50.8517 -30.9318 -141.3184 -59.0690 -49.0929 -77.5085 99.8986 10.3920 -3040.9162 -2274.4279 -738.3421 -374.5674 -351.0919 -164.5544 20.8027 -24.3037 -110.3475 -803.1495 -611.7437 -384.0490 249.7645 -221.6755 85.9044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF303 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6657128 RMSD=7.350e-09 Dipole=-3.1108799,-0.7918501,0.207742 Quadrupole=-11.7345295,8.198856,3.5356735,-4.3478217,-7.4174688,9.6732376 PG=C01 [X(H31O15)] 0 -0.34917261 0.936492071 0.8356806423 0 0.3761156942 4.0309916985 1.2279163799 0 -1.996916648 -1.2591050955 -0.8159017771 0 -2.6772290629 0.4104610273 -0.4667883049 0 -2.4951782508 0.9531717576 -1.262877314 0 -0.2672025828 -0.479014176 -3.1677894446 0 -0.0108893932 -0.6150855716 -4.0880546325 0 -3.5439666636 0.6978072589 -0.1095912973 0 -0.8469249846 0.3160675199 -3.1543749787 0 0.7959516518 3.3453116664 0.6934506382 0 0.2787707422 2.5175030427 0.8494487076 0 -1.4879279922 -2.0243463833 -1.1538011125 0 -1.0108366664 -1.6486062681 -1.9190979382 0 0.3036161702 -2.8248852549 0.7148896139 0 0.3280539133 -3.8072040174 0.7583866495 0 2.9530367838 0.6316280197 2.1626781937 0 2.4585129136 -1.540521742 0.1407352552 0 1.6476479718 -2.1255410573 0.3517928273 0 2.0894630198 -0.7863666061 -0.4713043332 0 3.1745228831 2.3245623581 1.7281943773 0 2.3521421186 2.743163241 1.3921480606 0 3.4278634101 2.848566293 2.498143981 0 2.8725368233 -0.3305658053 2.3637366064 0 1.9648674417 -0.4574691271 2.7064233913 0 2.7018967897 -1.0699989823 1.0229353343 0 0.1975493149 -0.9912176781 2.7535912832 0 -0.3978330819 -1.1783020476 3.4893608037 0 0.1480623279 -1.7629724485 2.1466493245 0 0.4061963489 -5.5673650511 0.910959308 0 1.1777749466 -5.9145710374 0.4444043038 0 -0.3507515175 -5.9742636028 0.4693403274 0 1.4582569547 0.3653525811 -1.1843269931 0 0.7938308287 0.6354466746 -0.5081984582 0 0.9263039244 0.0460781486 -1.9465193923 0 0.32685416 3.4328287183 -2.0512814851 0 1.0692121839 2.9199926939 -2.3963028384 0 0.4811467611 3.4567215471 -1.0813898566 0 -1.7510967313 1.7742025816 -2.687698959 0 -1.0449963177 2.4230718503 -2.4485312639 0 -2.3175833927 2.2150326023 -3.3328142998 0 -5.1146155694 1.2049329657 0.5938825949 0 -5.7663020498 0.4931774434 0.5491966707 0 -1.239247849 0.7476009573 0.4580718678 0 -5.0280947826 1.3982101248 1.5365120276 0 -0.2072079668 0.2966476263 1.5647647131 0 -0.3662938189 -2.571879662 0.0294882041 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 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF303/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 CONF303 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 1434.8986452030 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) -0.0477832094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.202471 0.000000 3.203659 6.147650 0.000000 2.719004 5.030227 1.836343 0.000000 3.001594 4.890947 2.311324 0.980528 0.000000 4.247134 6.330580 3.021891 3.727573 3.262472 0.000000 5.173490 7.070739 3.881501 4.612449 4.075874 0.964935 0.000000 3.340242 5.316586 2.592633 0.980506 1.579632 4.634077 5.480373 0.000000 4.068566 5.873752 3.045013 3.253006 2.588514 0.984080 1.561333 4.085397 0.000000 2.670946 0.965439 5.592755 4.692812 4.514542 5.537593 6.260873 5.146751 5.165378 0.000000 1.701205 1.563126 4.713270 3.861352 3.821498 5.041369 5.854567 4.341010 4.705753 0.988473 0.000000 3.744511 6.768630 0.979204 2.795480 3.145165 2.816802 3.574563 3.567603 3.144951 6.120594 5.269026 0.000000 3.835275 6.639666 1.530068 3.020898 3.066455 1.865521 2.602390 3.898297 2.326525 5.918540 5.165695 0.976973 0.000000 3.819513 6.875427 3.176073 4.555136 5.100836 4.572105 5.296263 5.281385 5.114737 6.189845 5.344140 2.709704 3.170065 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0.2687674 0.2277356 0.1761759 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= 1.34D-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= 515 513 515 515 515 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66571278178 -1147.66571278 1 1.143704484598e+03 -5.564420579150e+03 1.838182150319e+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. PT17488.100S Tue Nov 5 16:08:38 2024 -19.16963 -19.14111 -19.14012 -19.13354 -19.13268 -19.13264 -19.13156 -19.12775 -19.12672 -19.12639 -19.12628 -19.12536 -19.12077 -19.12049 -19.11767 -1.07574 -1.03324 -1.03105 -1.02840 -1.02772 -1.02422 -1.02062 -1.01844 -1.01576 -1.01312 -1.00791 -1.00667 -1.00155 -0.99812 -0.99461 -0.56772 -0.56366 -0.55306 -0.55006 -0.54753 -0.54288 -0.54205 -0.54112 -0.54041 -0.53810 -0.53414 -0.53294 -0.53128 -0.52906 -0.52755 -0.52387 -0.44873 -0.44325 -0.43783 -0.42991 -0.42648 -0.41799 -0.41441 -0.40785 -0.40241 -0.39868 -0.39498 -0.39086 -0.38451 -0.38264 -0.36752 -0.33841 -0.33564 -0.33533 -0.33394 -0.33275 -0.33179 -0.33106 -0.32919 -0.32825 -0.32687 -0.32449 -0.32414 -0.32054 -0.31711 -0.00299 0.02079 0.02537 0.03020 0.04626 0.05516 0.06489 0.06625 0.07921 0.08257 0.09229 0.10241 0.10495 0.10849 0.11023 0.11404 0.12049 0.12185 0.12967 0.13650 0.13699 0.14075 0.14595 0.14827 0.15571 0.15671 0.16026 0.16688 0.16784 0.17368 0.17655 0.17739 0.17850 0.18589 0.18812 0.19416 0.19656 0.19992 0.20483 0.20851 0.21085 0.21639 0.22035 0.22490 0.22773 0.23346 0.23627 0.24198 0.24370 0.24730 0.25072 0.25587 0.25923 0.26422 0.26631 0.27048 0.27478 0.27596 0.28020 0.28120 0.28300 0.28613 0.28710 0.29079 0.29439 0.29783 0.30002 0.30368 0.30797 0.31203 0.31948 0.32459 0.33067 0.33468 0.34163 0.35190 0.35664 0.38144 0.38506 0.41114 0.41844 0.42593 0.44169 0.45428 0.46142 0.46371 0.46868 0.47640 0.48705 0.48997 0.49631 0.50268 0.51364 0.52165 0.52501 0.52866 0.53471 0.54092 0.54741 0.55246 0.55519 0.57347 0.57807 0.58183 0.59576 0.60305 0.60992 0.61884 0.62886 0.63323 0.63761 0.64241 0.65459 0.66011 0.66981 0.67657 0.68655 0.69728 0.70465 0.71017 0.74315 0.77150 0.91708 0.92639 0.93459 0.93894 0.94567 0.94824 0.95281 0.95637 0.96971 0.97653 0.97970 0.99016 1.00085 1.01032 1.01832 1.02142 1.02533 1.02664 1.02793 1.04059 1.04426 1.05461 1.05744 1.06219 1.06760 1.07309 1.07843 1.08161 1.09295 1.09337 1.10271 1.10868 1.11293 1.11609 1.11963 1.12646 1.12811 1.14265 1.14797 1.15031 1.15726 1.16860 1.18574 1.19632 1.20864 1.22730 1.23206 1.26014 1.26520 1.27199 1.27544 1.28373 1.28705 1.28943 1.29274 1.30336 1.31040 1.31107 1.32202 1.32413 1.33300 1.34332 1.34788 1.35645 1.35824 1.37054 1.37828 1.38638 1.38989 1.39889 1.40145 1.41510 1.41698 1.42898 1.43363 1.44782 1.46713 1.46992 1.47389 1.48888 1.49512 1.51830 1.53281 1.54605 1.55148 1.55550 1.55572 1.56711 1.57254 1.58197 1.59030 1.59967 1.60586 1.60674 1.61740 1.63052 1.64474 1.65259 1.65608 1.66301 1.67212 1.68252 1.68767 1.70103 1.70640 1.71521 1.72314 1.73650 1.73896 1.75824 1.77211 1.77994 1.79558 1.80065 1.81196 1.83663 1.84379 1.86062 1.87456 1.89440 1.93544 1.96739 1.97253 2.02314 2.03377 2.04355 2.04785 2.05649 2.06534 2.08445 2.08971 2.18257 2.18974 2.19760 2.21100 2.22465 2.24194 2.26274 2.27973 2.29174 2.31635 2.33025 2.34175 2.36915 2.37125 2.37877 2.38121 2.40679 2.43459 2.45468 2.46475 2.47920 2.51187 2.53395 2.54602 2.56123 2.56308 2.56468 2.56835 2.57550 2.59010 2.61130 2.62297 2.67022 2.68800 2.69914 2.71087 2.71314 2.72707 2.74602 2.75341 2.76576 2.77339 2.78109 2.80216 2.81150 2.82279 2.85051 2.85338 2.87146 2.89735 2.91271 2.93652 2.99105 3.07183 3.07822 3.08166 3.09043 3.09125 3.09574 3.10267 3.10487 3.11131 3.11374 3.11642 3.12006 3.12338 3.12767 3.12982 3.14028 3.14403 3.14744 3.15126 3.16017 3.17298 3.17581 3.18203 3.18387 3.19006 3.20164 3.20656 3.22141 3.28712 3.29203 3.29313 3.29464 3.30152 3.30869 3.31121 3.31827 3.32072 3.32779 3.33012 3.33653 3.34886 3.35085 3.35729 3.40334 3.49172 3.66587 3.66944 3.68324 3.69117 3.70593 3.71227 3.72077 3.72679 3.73469 3.73680 3.74394 3.75904 3.77647 3.78825 3.86604 3.86876 3.88857 3.90282 3.90955 3.91278 3.91610 3.92300 3.93244 3.93873 3.94581 3.95076 3.96289 3.97783 3.98883 4.01374 4.97118 4.97138 4.98715 4.99522 5.00255 5.01666 5.02172 5.03477 5.03864 5.04555 5.05427 5.07544 5.10881 5.15829 5.22429 5.37292 5.37888 5.39052 5.39447 5.40586 5.41872 5.44875 5.45173 5.45965 5.46589 5.48890 5.50754 5.53266 5.54167 5.58961 5.58982 5.65357 5.65766 5.65990 5.66871 5.67726 5.68062 5.68433 5.71526 5.72657 5.72819 5.74222 5.75848 5.78193 5.79249 49.85666 49.85876 49.88048 49.88330 49.89598 49.90752 49.91395 49.91526 49.92754 49.93923 49.94547 49.94888 49.96401 49.98407 50.00575 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 -0.838297 0.336098 0.368061 -0.885715 0.389766 -0.763811 0.365587 0.502387 0.395627 -0.761008 0.431207 -0.704335 0.354427 -0.903700 0.522510 0.426719 -0.642481 0.476457 0.505844 -0.758062 0.418511 0.328890 -0.724405 0.351883 0.446676 -0.733755 0.365863 0.379952 -0.649106 0.325789 0.326624 -0.788106 0.379991 0.445053 -0.682645 0.296195 0.400437 -0.759274 0.416698 0.351347 -0.645146 0.325133 0.443035 0.322897 0.424002 0.416179 1.00000 -1.3856 -7.2056 3.6070 8.1763 -64.6995 -75.7141 -50.1671 -11.7612 -10.5643 9.2501 -1.1726 -12.1872 13.3598 -11.7612 -10.5643 9.2501 96.7207 -62.3339 50.8517 -30.9318 -141.3184 -59.0690 -49.0929 -77.5085 99.8986 10.3920 -3040.9162 -2274.4279 -738.3421 -374.5674 -351.0919 -164.5544 20.8027 -24.3037 -110.3475 -803.1495 -611.7437 -384.0490 249.7645 -221.6755 85.9044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF303 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6657128 RMSD=7.350e-09 Dipole=-3.1108799,-0.7918501,0.207742 Quadrupole=-11.7345295,8.198856,3.5356735,-4.3478217,-7.4174688,9.6732376 PG=C01 [X(H31O15)] 0 -0.34917261 0.936492071 0.8356806423 0 0.3761156942 4.0309916985 1.2279163799 0 -1.996916648 -1.2591050955 -0.8159017771 0 -2.6772290629 0.4104610273 -0.4667883049 0 -2.4951782508 0.9531717576 -1.262877314 0 -0.2672025828 -0.479014176 -3.1677894446 0 -0.0108893932 -0.6150855716 -4.0880546325 0 -3.5439666636 0.6978072589 -0.1095912973 0 -0.8469249846 0.3160675199 -3.1543749787 0 0.7959516518 3.3453116664 0.6934506382 0 0.2787707422 2.5175030427 0.8494487076 0 -1.4879279922 -2.0243463833 -1.1538011125 0 -1.0108366664 -1.6486062681 -1.9190979382 0 0.3036161702 -2.8248852549 0.7148896139 0 0.3280539133 -3.8072040174 0.7583866495 0 2.9530367838 0.6316280197 2.1626781937 0 2.4585129136 -1.540521742 0.1407352552 0 1.6476479718 -2.1255410573 0.3517928273 0 2.0894630198 -0.7863666061 -0.4713043332 0 3.1745228831 2.3245623581 1.7281943773 0 2.3521421186 2.743163241 1.3921480606 0 3.4278634101 2.848566293 2.498143981 0 2.8725368233 -0.3305658053 2.3637366064 0 1.9648674417 -0.4574691271 2.7064233913 0 2.7018967897 -1.0699989823 1.0229353343 0 0.1975493149 -0.9912176781 2.7535912832 0 -0.3978330819 -1.1783020476 3.4893608037 0 0.1480623279 -1.7629724485 2.1466493245 0 0.4061963489 -5.5673650511 0.910959308 0 1.1777749466 -5.9145710374 0.4444043038 0 -0.3507515175 -5.9742636028 0.4693403274 0 1.4582569547 0.3653525811 -1.1843269931 0 0.7938308287 0.6354466746 -0.5081984582 0 0.9263039244 0.0460781486 -1.9465193923 0 0.32685416 3.4328287183 -2.0512814851 0 1.0692121839 2.9199926939 -2.3963028384 0 0.4811467611 3.4567215471 -1.0813898566 0 -1.7510967313 1.7742025816 -2.687698959 0 -1.0449963177 2.4230718503 -2.4485312639 0 -2.3175833927 2.2150326023 -3.3328142998 0 -5.1146155694 1.2049329657 0.5938825949 0 -5.7663020498 0.4931774434 0.5491966707 0 -1.239247849 0.7476009573 0.4580718678 0 -5.0280947826 1.3982101248 1.5365120276 0 -0.2072079668 0.2966476263 1.5647647131 0 -0.3662938189 -2.571879662 0.0294882041 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:-.3492,.9365,.8357;.3761,4.031,1.2279;-1.9969,-1.2591,-.8159;-2.6772,.4105,-.4668;-2.4952,.9532,-1.2629;-.2672,-.479,-3.1678;-.0109,-.6151,-4.0881;-3.544,.6978,-.1096;-.8469,.3161,-3.1544;.796,3.3453,.6935;.2788,2.5175,.8494;-1.4879,-2.0243,-1.1538;-1.0108,-1.6486,-1.9191;.3036,-2.8249,.7149;.3281,-3.8072,.7584;2.953,.6316,2.1627;2.4585,-1.5405,.1407;1.6476,-2.1255,.3518;2.0895,-.7864,-.4713;3.1745,2.3246,1.7282;2.3521,2.7432,1.3921;3.4279,2.8486,2.4981;2.8725,-.3306,2.3637;1.9649,-.4575,2.7064;2.7019,-1.07,1.0229;.1975,-.9912,2.7536;-.3978,-1.1783,3.4894;.1481,-1.763,2.1466;.4062,-5.5674,.911;1.1778,-5.9146,.4444;-.3508,-5.9743,.4693;1.4583,.3654,-1.1843;.7938,.6354,-.5082;.9263,.0461,-1.9465;.3269,3.4328,-2.0513;1.0692,2.92,-2.3963;.4811,3.4567,-1.0814;-1.7511,1.7742,-2.6877;-1.045,2.4231,-2.4485;-2.3176,2.215,-3.3328;-5.1146,1.2049,.5939;-5.7663,.4932,.5492;-1.2392,.7476,.4581;-5.0281,1.3982,1.5365;-.2072,.2966,1.5648;-.3663,-2.5719,.0295; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF303/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 CONF303 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 1434.8986452030 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) -0.0477832094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.202471 0.000000 3.203659 6.147650 0.000000 2.719004 5.030227 1.836343 0.000000 3.001594 4.890947 2.311324 0.980528 0.000000 4.247134 6.330580 3.021891 3.727573 3.262472 0.000000 5.173490 7.070739 3.881501 4.612449 4.075874 0.964935 0.000000 3.340242 5.316586 2.592633 0.980506 1.579632 4.634077 5.480373 0.000000 4.068566 5.873752 3.045013 3.253006 2.588514 0.984080 1.561333 4.085397 0.000000 2.670946 0.965439 5.592755 4.692812 4.514542 5.537593 6.260873 5.146751 5.165378 0.000000 1.701205 1.563126 4.713270 3.861352 3.821498 5.041369 5.854567 4.341010 4.705753 0.988473 0.000000 3.744511 6.768630 0.979204 2.795480 3.145165 2.816802 3.574563 3.567603 3.144951 6.120594 5.269026 0.000000 3.835275 6.639666 1.530068 3.020898 3.066455 1.865521 2.602390 3.898297 2.326525 5.918540 5.165695 0.976973 0.000000 3.819513 6.875427 3.176073 4.555136 5.100836 4.572105 5.296263 5.281385 5.114737 6.189845 5.344140 2.709704 3.170065 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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:-.6193,.4647,1.0407;-2.7656,2.7794,1.5809;-.0608,-2.4927,-.0571;-1.6107,-2.058,.8266;-2.2776,-1.867,.1336;-.8514,-1.4075,-2.7644;-.9651,-1.5494,-3.7121;-2.0789,-2.4927,1.5703;-1.7502,-1.4504,-2.3662;-2.2127,2.596,.811;-1.6773,1.7969,1.0388;.6665,-2.5877,-.7059;.272,-2.2393,-1.5289;2.7508,-1.0176,.0242;3.5979,-1.4989,-.1108;1.4772,3.3377,.7109;2.3575,1.2023,-1.2168;2.5887,.3123,-.7711;1.3532,1.1191,-1.4701;-.0042,4.27,.5104;-.8149,3.7321,.6444;-.0592,4.9765,1.1656;2.3213,2.8304,.7644;2.1772,2.1421,1.4447;2.3838,1.9065,-.4669;1.912,.4665,2.1745;2.0894,.1135,3.0547;2.3172,-.1582,1.5325;5.157,-2.3115,-.302;5.5965,-2.0168,-1.1105;5.0253,-3.2605,-.4267;-.128,1.0044,-1.6315;-.383,.8176,-.6979;-.3563,.1849,-2.1236;-3.4729,1.4465,-1.3917;-2.863,1.6676,-2.1075;-3.0782,1.8722,-.5992;-3.1731,-1.2698,-1.3153;-3.338,-.2954,-1.3069;-4.0087,-1.6843,-1.563;-2.8957,-3.2706,2.9656;-2.5855,-4.1764,3.0945;-.965,-.4574,1.0671;-2.6804,-2.8186,3.7918;.2381,.4614,1.5161;2.015,-1.625,-.2447; 0.2687674 0.2277356 0.1761759 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= 6.68D-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= 899 899 899 899 899 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67785009570 -1147.70523372127 -0.027383625570 -1147.70533202808 -0.000098306815 -1147.70534994826 -0.000017920174 -1147.70535942091 -0.000009472653 -1147.70535950118 -0.000000080269 -1147.70535953572 -0.000000034544 -1147.70535953597 -0.000000000246 -1147.70535954 8 1.143607796320e+03 -5.564631515732e+03 1.838450128426e+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. PT3689.400S Tue Nov 5 16:16:22 2024 -19.16929 -19.14084 -19.13983 -19.13340 -19.13246 -19.13246 -19.13138 -19.12754 -19.12658 -19.12623 -19.12615 -19.12528 -19.12058 -19.12041 -19.11772 -1.07480 -1.03245 -1.03014 -1.02742 -1.02690 -1.02338 -1.01976 -1.01757 -1.01497 -1.01234 -1.00698 -1.00578 -1.00065 -0.99732 -0.99386 -0.56680 -0.56270 -0.55220 -0.54912 -0.54662 -0.54202 -0.54106 -0.54000 -0.53952 -0.53718 -0.53322 -0.53197 -0.53034 -0.52821 -0.52657 -0.52310 -0.44870 -0.44326 -0.43781 -0.43006 -0.42657 -0.41819 -0.41457 -0.40810 -0.40248 -0.39883 -0.39507 -0.39095 -0.38465 -0.38279 -0.36764 -0.33866 -0.33595 -0.33570 -0.33424 -0.33298 -0.33205 -0.33135 -0.32940 -0.32852 -0.32716 -0.32483 -0.32444 -0.32077 -0.31741 -0.00398 0.01982 0.02420 0.02881 0.04482 0.05352 0.06327 0.06484 0.07766 0.08097 0.09119 0.10162 0.10345 0.10683 0.10843 0.11276 0.11901 0.12052 0.12785 0.13520 0.13575 0.13940 0.14434 0.14644 0.15377 0.15528 0.15814 0.16473 0.16603 0.17167 0.17459 0.17557 0.17644 0.18299 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0.86001 0.87320 0.87786 0.88195 0.88501 0.88879 0.89197 0.89518 0.90435 0.90943 0.91272 0.91733 0.92064 0.92256 0.92653 0.93104 0.93797 0.94479 0.94804 0.95218 0.95615 0.95772 0.96408 0.96801 0.97618 0.97751 0.98745 0.98965 0.99286 0.99717 1.00286 1.00521 1.01023 1.01477 1.01950 1.02259 1.02520 1.02568 1.03280 1.04153 1.04473 1.05060 1.05332 1.05888 1.06287 1.06986 1.07755 1.08728 1.09197 1.09362 1.10162 1.10482 1.11208 1.11782 1.12201 1.12417 1.13144 1.13371 1.13655 1.14168 1.14936 1.14969 1.15853 1.16297 1.16754 1.17249 1.17583 1.17989 1.18529 1.18730 1.18981 1.19907 1.20231 1.20485 1.21115 1.21563 1.22476 1.23617 1.24375 1.25167 1.25736 1.25944 1.26515 1.26882 1.28099 1.28906 1.29609 1.30290 1.30621 1.31202 1.31289 1.32208 1.33069 1.34053 1.34503 1.35462 1.35899 1.36272 1.36637 1.37138 1.38443 1.39087 1.39942 1.40236 1.41289 1.42022 1.42636 1.43952 1.44332 1.44734 1.45476 1.45801 1.46896 1.48808 1.49149 1.49841 1.51156 1.51357 1.52422 1.53326 1.54411 1.54481 1.55248 1.55488 1.55776 1.56308 1.56601 1.57881 1.58306 1.59014 1.60188 1.60309 1.60968 1.61526 1.61780 1.63513 1.64276 1.64880 1.66765 1.67276 1.67734 1.68879 1.69561 1.71432 1.72211 1.72381 1.73461 1.74115 1.75591 1.77135 1.77892 1.79028 1.79318 1.81791 1.83503 1.84900 1.85870 1.87986 1.90440 1.91988 1.93448 1.94600 1.95947 1.97324 2.00009 2.02788 2.04257 2.07069 2.08862 2.10457 2.11472 2.12944 2.14886 2.16112 2.16863 2.18797 2.20400 2.21711 2.21812 2.23952 2.24754 2.27194 2.28396 2.31592 2.33727 2.35979 2.37263 2.38109 2.41148 2.42787 2.44509 2.67534 2.67951 2.70169 2.70249 2.70595 2.72133 2.74310 2.74916 2.76273 2.77425 2.77682 2.79794 2.80297 2.81291 2.81844 2.83939 2.86228 2.86815 2.87898 2.89287 2.91201 2.91733 2.92809 2.95431 2.98348 2.99479 3.03461 3.05626 3.06672 3.09364 3.10858 3.11047 3.11900 3.13197 3.13788 3.14484 3.14738 3.16725 3.16866 3.18654 3.18918 3.20140 3.21349 3.23275 3.24023 3.25306 3.26627 3.27338 3.27911 3.28822 3.29242 3.30978 3.32033 3.32874 3.33274 3.33538 3.34046 3.34619 3.34874 3.35487 3.35743 3.37009 3.37312 3.37590 3.38770 3.39020 3.39278 3.40244 3.41201 3.41699 3.42815 3.42996 3.44097 3.44760 3.45187 3.45734 3.45954 3.46333 3.46916 3.47151 3.48226 3.48677 3.49358 3.50357 3.50881 3.51557 3.51802 3.52492 3.52943 3.53916 3.54175 3.55781 3.56289 3.57633 3.57996 3.58541 3.59741 3.60336 3.61060 3.62244 3.63117 3.64599 3.65428 3.65891 3.66172 3.67691 3.67957 3.74116 3.79088 3.80965 3.83935 3.84037 3.84469 3.87396 3.90265 3.94294 3.95386 3.96183 3.98262 3.98704 3.99383 3.99825 4.00922 4.02032 4.02685 4.02920 4.04083 4.04828 4.05473 4.06931 4.07529 4.09048 4.10717 4.11401 4.12244 4.13512 4.14237 4.15582 4.17926 4.18401 4.19600 4.20913 4.21562 4.22343 4.22595 4.22757 4.23173 4.24195 4.25418 4.26915 4.27726 4.28316 4.30270 4.31589 4.33443 4.34992 4.36546 4.37171 4.37343 4.37870 4.38627 4.40101 4.40903 4.41774 4.44327 4.45696 4.47404 4.50149 4.55904 4.55995 4.63097 4.64445 4.65039 4.65689 4.66470 4.68417 4.69105 4.71604 4.72114 4.73382 4.75407 4.75866 4.76000 4.78404 4.79969 4.81918 4.82775 4.84635 4.85278 4.86241 4.87143 4.87726 4.89382 4.91057 4.92064 4.92810 4.94180 4.94425 4.96023 5.03068 5.05997 5.07045 5.07719 5.08808 5.09566 5.10106 5.10256 5.11326 5.11876 5.13646 5.14110 5.15697 5.16362 5.16944 5.19206 5.20706 5.21417 5.21674 5.22061 5.22395 5.22951 5.23491 5.24357 5.25146 5.26708 5.28282 5.28598 5.28933 5.29201 5.29767 5.30828 5.31070 5.31501 5.32320 5.32514 5.33345 5.33935 5.34735 5.35839 5.36077 5.36886 5.38121 5.38458 5.38892 5.39136 5.39761 5.40215 5.40355 5.40890 5.41701 5.42489 5.42878 5.43437 5.43779 5.44249 5.45106 5.45136 5.45489 5.45707 5.47055 5.47546 5.47614 5.48112 5.48614 5.49391 5.50059 5.51443 5.53679 5.54412 5.56009 5.56264 5.56514 5.57064 5.57417 5.57667 5.57707 5.58352 5.58706 5.59020 5.59268 5.59611 5.59793 5.60215 5.60859 5.61194 5.62534 5.63716 5.64927 5.66508 5.67194 5.68060 5.69098 5.69670 5.70591 5.71493 5.71781 5.71964 5.72108 5.72278 5.73026 5.74183 5.76759 5.77066 5.78723 5.79924 5.83694 5.84141 5.85794 5.87169 5.87475 5.89405 5.90873 5.93186 5.95441 5.97271 5.97627 6.00064 6.00881 6.75452 6.77102 6.93494 6.93911 6.94695 6.95182 6.96208 6.96781 6.97252 6.98401 6.98528 6.98837 6.99338 6.99611 7.00090 7.00545 7.01724 7.02053 7.03126 7.03995 7.04499 7.05825 7.07420 7.07963 7.09492 7.10526 7.11694 7.13809 7.14858 7.17063 7.20164 14.36471 14.36824 14.36936 14.37511 14.37797 14.38005 14.38563 14.38638 14.38808 14.39072 14.39528 14.39816 14.40239 14.40408 14.40685 14.40828 14.41126 14.41470 14.41664 14.41962 14.42346 14.42784 14.43152 14.43589 14.43783 14.44238 14.44665 14.44833 14.45999 14.46429 14.47038 14.47265 14.47549 14.48064 14.48455 14.49843 14.50421 14.50705 14.51359 14.51922 14.52513 14.53491 14.54207 14.55862 14.59846 14.63887 14.64293 14.65885 14.66366 14.66804 14.67179 14.68492 14.68913 14.69681 14.70924 14.71456 14.71945 14.73623 14.74896 14.86529 14.88589 15.03940 15.04863 15.05167 15.05681 15.05889 15.06631 15.06695 15.06823 15.07210 15.07278 15.07510 15.07680 15.08485 15.09418 49.96088 49.96320 50.00410 50.01835 50.02237 50.03451 50.04218 50.04633 50.05688 50.06083 50.06897 50.08270 50.09602 50.13148 50.15163 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 -0.878797 0.291218 0.393632 -0.911215 0.418661 -0.739878 0.318959 0.508482 0.432700 -0.842850 0.537701 -0.780966 0.365864 -0.974884 0.530443 0.489482 -0.848531 0.585605 0.646389 -0.793812 0.478606 0.303852 -0.859842 0.375164 0.567881 -0.728330 0.320387 0.426617 -0.618235 0.300587 0.301708 -0.946412 0.484862 0.454223 -0.708917 0.278285 0.446769 -0.771044 0.478419 0.308081 -0.611716 0.300753 0.468739 0.298196 0.429222 0.473945 1.00000 -1.2127 -6.9209 3.4316 7.8196 -63.0525 -74.8775 -50.5416 -11.1221 -10.2151 8.7170 -0.2286 -12.0537 12.2823 -11.1221 -10.2151 8.7170 94.9961 -59.1324 48.3261 -29.5883 -137.3713 -56.7683 -47.4017 -75.0386 96.8183 9.5870 -3000.8512 -2263.2286 -746.6363 -359.8964 -336.8963 -154.4509 18.3229 -22.5026 -104.5960 -797.3527 -611.4110 -391.5312 239.7968 -215.8335 83.6724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF303 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7053595 RMSD=8.947e-09 Dipole=-2.9631167,-0.8015721,0.204936 Quadrupole=-11.2100916,8.138507,3.0715846,-4.5528353,-6.956405,8.9516374 PG=C01 [X(H31O15)] 0 -0.34917261 0.936492071 0.8356806423 0 0.3761156942 4.0309916985 1.2279163799 0 -1.996916648 -1.2591050955 -0.8159017771 0 -2.6772290629 0.4104610273 -0.4667883049 0 -2.4951782508 0.9531717576 -1.262877314 0 -0.2672025828 -0.479014176 -3.1677894446 0 -0.0108893932 -0.6150855716 -4.0880546325 0 -3.5439666636 0.6978072589 -0.1095912973 0 -0.8469249846 0.3160675199 -3.1543749787 0 0.7959516518 3.3453116664 0.6934506382 0 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-1.9465193923 0 0.32685416 3.4328287183 -2.0512814851 0 1.0692121839 2.9199926939 -2.3963028384 0 0.4811467611 3.4567215471 -1.0813898566 0 -1.7510967313 1.7742025816 -2.687698959 0 -1.0449963177 2.4230718503 -2.4485312639 0 -2.3175833927 2.2150326023 -3.3328142998 0 -5.1146155694 1.2049329657 0.5938825949 0 -5.7663020498 0.4931774434 0.5491966707 0 -1.239247849 0.7476009573 0.4580718678 0 -5.0280947826 1.3982101248 1.5365120276 0 -0.2072079668 0.2966476263 1.5647647131 0 -0.3662938189 -2.571879662 0.0294882041