Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OH3O CONF79 gas 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 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:-.8317,3.9196,1.7578;-2.8287,-2.2083,-1.3549;-.7136,-2.0883,-.2534;1.817,-.0925,.1752;1.9436,.0512,1.1281;-.0731,-2.034,2.819;-.0558,-2.6883,3.5212;1.2237,-.8695,.1026;.636,-1.3864,3.0084;-2.1479,-1.5446,-1.213;-1.6577,-1.4516,-2.0938;.1752,-2.3056,.0912;.079,-2.4588,1.0499;2.9987,-.9743,-2.6009;2.579,-1.8495,-2.5146;-1.8425,1.9588,-.2887;.9324,1.8854,-1.2193;1.2897,1.153,-.6268;.9655,1.5404,-2.1524;1.3404,-3.1859,-2.2237;1.5596,-4.1095,-2.3644;1.0062,-3.0967,-1.311;-1.195,2.6739,-.483;-1.0796,3.2214,.3486;-.1166,2.2541,-.8812;1.6687,.09,3.0149;1.067,.8304,3.2667;2.4515,.158,3.567;-.2681,1.8826,3.5507;-.4364,2.1341,4.4633;-1.0099,1.2521,3.2929;-2.8589,.6256,.147;-2.6622,-.1656,-.4131;-3.7885,.8363,.0237;1.1502,.6055,-3.5039;1.3846,1.0489,-4.3238;1.9244,.0216,-3.2467;-2.025,.1415,2.8188;-2.3882,.2824,1.9278;-1.583,-.7196,2.8127;-.7511,-1.4853,-3.3582;-.2271,-.6858,-3.5415;-.2546,4.6841,1.8028;-.0984,-2.1912,-3.238;-.5514,3.2927,2.451;3.1995,-.6971,-1.7009; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521547/Gau-2044738.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521547/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF79 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 4 4 4 5 6 6 6 8 9 10 10 11 12 12 14 14 14 15 16 16 17 17 17 19 20 20 23 23 26 26 27 29 29 29 31 32 32 32 35 35 35 38 38 41 41 24 43 45 10 10 12 5 8 18 26 7 9 13 12 26 11 33 41 13 22 15 37 46 20 23 32 18 19 25 35 21 22 24 25 27 28 29 30 31 45 38 33 34 39 36 37 42 39 40 42 44 1.5922 0.9589 0.9758 0.9613 1.8094 0.9777 0.972 0.9804 1.5724 1.9071 0.96 0.9788 1.8257 1.7782 1.8017 1.0123 1.6751 1.5563 0.9756 1.8118 0.9744 1.601 0.9629 1.8452 0.9841 1.7322 1.0075 0.9954 1.1621 1.6536 0.9596 0.9761 1.0024 1.2238 0.9867 0.9603 1.7235 0.9615 1.0071 1.8105 1.5776 0.9891 0.9611 1.8736 0.9612 1.0033 1.8883 0.9725 0.968 0.9734 0.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 24 24 43 5 5 8 4 7 7 9 6 2 2 2 3 3 11 3 3 3 8 8 13 6 15 15 37 14 18 18 19 17 15 15 21 12 16 16 24 5 5 5 9 9 27 27 27 27 30 30 31 16 16 16 33 33 34 19 19 19 36 36 37 31 31 39 11 11 42 35 1 1 1 4 4 4 5 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 15 17 17 17 19 20 20 20 22 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 42 43 45 45 8 18 18 26 9 13 13 26 3 11 33 11 33 33 8 13 22 13 22 22 12 37 46 46 20 19 25 25 35 21 22 22 20 24 25 25 9 27 28 27 28 28 30 31 45 31 45 45 33 34 39 34 39 39 36 37 42 37 42 42 39 40 40 42 44 44 41 118.9986 113.0607 107.818 105.5751 115.2557 112.7735 162.5931 107.2379 123.2788 106.3241 163.3496 115.6112 106.1368 114.9262 96.0369 103.7385 119.2425 111.0265 106.9553 103.9613 100.2916 94.9984 137.4882 157.4954 107.7778 105.4043 109.7453 162.473 106.7092 112.3111 114.3803 164.9683 121.3812 108.1221 107.6483 157.0192 107.9867 113.2552 110.8433 93.5742 110.8302 116.9146 105.4475 121.8296 107.2896 116.8576 98.4077 119.7762 106.1294 110.2037 102.5221 110.8867 111.4991 103.451 107.1589 109.9836 113.9006 117.6222 101.871 108.7503 107.3951 118.4471 99.7827 114.4319 109.5333 107.0775 116.6634 107.9029 105.0225 161.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 10 4 10 23 4 1 17 26 29 10 14 32 1 10 4 10 23 4 1 17 26 29 10 14 32 1 3 8 11 16 18 24 25 27 31 33 37 39 45 3 8 11 16 18 24 25 27 31 33 37 39 45 12 12 41 32 17 23 23 29 38 32 35 38 29 12 12 41 32 17 23 23 29 38 32 35 38 29 1 9 4 4 2 4 2 2 4 4 2 1 2 1 9 4 4 2 4 2 2 4 4 2 1 2 -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 -2 179.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1958 175.8273 174.8635 176.1686 173.6293 182.092 167.3816 173.4177 173.1117 170.9949 175.1392 168.2082 193.0759 181.4765 171.7683 177.532 184.572 176.198 178.1955 175.3046 176.578 184.3943 174.4478 185.8533 183.7226 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 45 45 24 24 24 43 43 43 5 5 5 18 18 18 5 5 8 8 2 2 2 11 11 11 33 33 33 8 18 4 4 4 7 13 7 9 6 6 6 2 2 2 3 3 3 11 11 11 2 2 3 3 33 33 3 8 22 3 8 13 37 46 15 15 15 46 46 46 14 14 18 18 19 19 24 24 24 25 25 25 18 25 17 17 17 15 21 5 5 5 9 9 9 28 28 28 27 27 30 30 45 45 16 16 33 33 34 34 19 36 37 11 44 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 4 4 5 5 5 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 17 17 17 17 23 23 23 23 23 23 17 17 19 19 19 20 20 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 41 41 23 23 23 23 29 29 29 29 29 29 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 5 5 26 26 26 9 9 13 13 26 26 26 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 13 13 13 22 22 22 15 15 35 35 35 35 35 35 20 20 23 23 23 23 32 32 32 32 32 32 19 19 35 35 35 22 22 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 16 25 16 25 27 30 31 27 30 31 3 13 22 3 13 22 19 25 19 25 8 13 22 8 13 22 8 13 22 26 26 9 27 28 26 26 12 12 5 27 28 16 34 39 16 34 39 16 34 39 42 44 42 44 42 44 6 6 6 20 20 20 20 20 19 36 42 19 36 42 21 22 16 24 16 24 33 34 39 33 34 39 35 35 36 37 42 12 12 30 31 45 30 31 45 30 31 45 39 40 39 40 39 40 31 40 31 40 31 40 41 41 41 35 35 -177.9043 60.128 55.4762 -66.4915 58.5292 -157.6843 -46.2414 -76.0453 67.7412 179.184 112.5566 0.1369 -139.8469 -13.6246 -126.0443 93.9719 174.8986 -60.7865 -63.376 60.9389 177.2011 -72.9853 79.6073 67.8607 177.6742 -29.7331 -53.0461 56.7675 -150.6399 -28.1436 97.0128 29.9166 -78.1007 158.5491 -162.9383 63.4691 -172.3655 -48.1998 -55.9356 56.8265 179.1332 -154.239 -29.7291 94.7056 79.7503 -155.7398 -31.3051 -23.7109 100.799 -134.7663 158.678 -85.2981 -84.2167 31.8072 23.0261 139.05 -81.3035 34.5835 143.799 54.4762 -58.6574 -169.8069 -37.505 79.6467 111.5136 -123.4539 1.5016 -0.6449 124.3876 -110.6569 176.2567 -58.7643 -48.23 72.896 74.3812 -164.4928 -150.767 88.8647 -33.9516 -29.8362 -150.2044 86.9793 4.5124 -120.3233 -150.5916 -33.5405 71.216 62.2601 -164.9673 -170.1794 79.0914 -27.7352 93.4479 -17.2813 -124.1079 -37.1915 -147.9207 105.2527 -102.6146 15.8825 137.1894 -104.3135 19.4747 137.9717 6.2674 -112.5125 123.516 4.7361 -114.7201 126.5 -79.194 143.0092 27.0048 83.2368 -36.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1463.3772703660 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= 2.25D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 53 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00118 0.00129 0.00167 0.00243 0.00285 0.00319 0.00381 0.00437 0.00465 0.00483 0.00563 0.00567 0.00587 0.00756 0.00779 0.00908 0.00985 0.01043 0.01145 0.01211 0.01339 0.01450 0.01533 0.01634 0.01842 0.01987 0.02054 0.02269 0.02379 0.02446 0.02490 0.02734 0.02826 0.03014 0.03124 0.03329 0.03443 0.03612 0.03941 0.04060 0.04106 0.04168 0.04341 0.04351 0.04664 0.04757 0.04786 0.04944 0.04992 0.05069 0.05225 0.05366 0.05416 0.05552 0.05759 0.05889 0.06039 0.06060 0.06174 0.06277 0.06349 0.06517 0.06598 0.06625 0.06825 0.06935 0.07177 0.07290 0.07473 0.07642 0.07770 0.07911 0.08128 0.08495 0.08589 0.08783 0.08908 0.09085 0.09488 0.09742 0.09968 0.10262 0.10333 0.10560 0.10902 0.11463 0.12127 0.12355 0.12558 0.12791 0.13141 0.13514 0.14141 0.15283 0.15608 0.16661 0.17189 0.17753 0.17907 0.20041 0.25871 0.39822 0.41337 0.42946 0.44587 0.46055 0.46142 0.46620 0.47584 0.48013 0.48702 0.49493 0.49946 0.50547 0.50989 0.51292 0.51436 0.52004 0.52744 0.52867 0.53524 0.54576 0.55017 0.55195 0.55231 0.55348 0.55389 0.55437 0.55532 0.56069 0.57744 -5.17808588e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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1.64835 1.77353 2.06146 1.98588 1.87982 1.84754 1.74764 1.64973 2.33281 2.74257 1.94232 1.82739 1.93349 2.76943 1.88930 1.93840 2.04346 2.84926 2.15481 1.89168 1.88103 2.68122 1.89178 1.99174 1.91175 1.62178 1.95123 2.01828 1.85155 2.14063 1.86792 2.06080 1.70228 2.00456 1.86280 1.99726 1.77485 1.95876 1.98311 1.73472 1.86474 1.90859 2.01400 2.11604 1.74940 1.77450 1.88863 2.15602 1.69481 2.12715 1.95617 1.88739 2.16766 1.92368 1.84996 2.77824 3.07422 3.09542 3.03871 3.03045 3.08548 2.96646 3.18524 2.87573 2.97628 2.98899 2.89900 3.03571 2.86131 3.43656 3.18431 2.97870 3.13215 3.19243 3.15123 3.06935 3.05993 3.07760 3.22313 2.98176 3.20809 3.12092 -2.08354 2.07065 0.77101 -1.35798 1.20213 -2.54671 -0.56513 -2.24562 0.28872 2.27030 2.00060 0.00193 -2.36500 -0.25483 -2.25349 1.66277 2.95164 -1.09004 -1.18415 1.05735 3.00498 -1.33992 1.30462 1.10846 3.04675 -0.59190 -0.96096 0.97734 -2.66131 -0.31207 1.89558 0.37615 -1.51954 2.62039 -2.84285 1.04821 -2.90245 -0.66146 -0.90704 1.07710 -3.05693 -2.58016 -0.33753 1.85442 1.44359 -2.59697 -0.40502 -0.29302 1.94961 -2.14163 2.54805 -1.56420 -1.64181 0.52912 0.14823 2.31916 -1.69214 0.38740 2.24330 1.07292 -0.95681 -2.85272 -0.92672 1.16293 2.01040 -2.03340 0.23424 0.04779 2.28718 -1.72838 3.10462 -0.95765 -0.85130 1.25285 1.34658 -2.83245 -2.59713 1.55340 -0.60004 -0.50143 -2.63409 1.49566 -0.08798 -2.29432 -2.45698 -0.38448 1.35272 1.03614 -2.87717 -3.10050 1.24832 -0.56544 1.51663 -0.41773 -2.23149 -0.79714 -2.73151 1.73792 -1.83369 0.38473 2.33759 -1.72717 0.18972 2.40814 0.21960 -2.03389 2.25666 0.00317 -1.89538 2.13432 -1.28398 2.54614 0.49691 1.53596 -0.71571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001263 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.585832e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 4 4 4 5 6 6 6 8 9 10 10 11 12 12 14 14 14 15 16 16 17 17 17 19 20 20 23 23 26 26 27 29 29 29 31 32 32 32 35 35 35 38 38 41 41 24 43 45 10 10 12 5 8 18 26 7 9 13 12 26 11 33 41 13 22 15 37 46 20 23 32 18 19 25 35 21 22 24 25 27 28 29 30 31 45 38 33 34 39 36 37 42 39 40 42 44 1.6514 0.9613 0.9773 0.964 1.8305 0.9795 0.9771 0.9841 1.6049 1.8669 0.9635 0.9806 1.8434 1.7749 1.8421 1.0051 1.7221 1.6081 0.9769 1.8367 0.9743 1.657 0.9697 1.8963 0.9822 1.7741 1.0047 0.9961 1.133 1.6709 0.9631 0.979 0.993 1.2762 0.9876 0.9639 1.7663 0.964 1.0004 1.8302 1.6288 0.9886 0.9642 1.8658 0.9636 0.9995 1.9082 0.9747 0.9712 0.9736 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 24 24 43 5 5 8 4 7 7 9 6 2 2 2 3 3 11 3 3 3 8 8 13 6 15 15 37 14 18 18 19 17 15 15 21 12 16 16 24 5 5 5 9 9 27 27 27 27 30 30 31 16 16 16 33 33 34 19 19 19 36 36 37 31 31 39 11 11 42 35 1 1 1 4 4 4 5 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 15 17 17 17 19 20 20 20 22 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 42 43 45 45 8 18 18 26 9 13 13 26 3 11 33 11 33 33 8 13 22 13 22 22 12 37 46 46 20 19 25 25 35 21 22 22 20 24 25 25 9 27 28 27 28 28 30 31 45 31 45 45 33 34 39 34 39 39 36 37 42 37 42 42 39 40 40 42 44 44 41 128.4258 120.6016 108.6187 105.6504 116.9851 112.8192 165.5986 107.3221 123.9217 109.6591 159.8357 119.0438 106.2917 115.9439 94.4458 101.6187 118.1157 113.7837 107.7085 105.8542 100.1354 94.5164 133.6607 157.1368 111.2863 104.6996 110.7795 158.672 108.2475 111.0676 117.0898 163.2503 123.4616 108.3987 107.7743 153.62 108.3944 114.1114 109.5329 92.9151 111.7958 115.6322 106.0953 122.6539 107.0244 118.0766 97.5313 114.8473 106.7304 114.4394 101.6926 112.2262 113.6245 99.3949 106.8433 109.3496 115.3951 121.2536 100.2274 101.6571 108.2108 123.5351 97.1021 121.8781 112.0837 108.1409 124.1996 110.2276 105.9963 159.1877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 4 10 23 4 1 17 26 29 10 14 32 1 10 4 10 23 4 1 17 26 29 10 14 32 3 8 11 16 18 24 25 27 31 33 37 39 45 3 8 11 16 18 24 25 27 31 33 37 39 12 12 41 32 17 23 23 29 38 32 35 38 29 12 12 41 32 17 23 23 29 38 32 35 38 1 9 4 4 2 4 2 2 4 4 2 1 2 1 9 4 4 2 4 2 2 4 4 2 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 -2 176.1284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3531 174.1025 173.6308 176.7805 169.9706 182.5019 164.7654 170.5208 171.258 166.0964 173.9361 163.9432 196.9047 182.4471 170.662 179.4512 182.9119 180.5571 175.8614 175.3152 176.3385 184.668 170.8425 183.8107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 43 43 45 45 24 24 24 43 43 43 5 5 5 18 18 18 5 5 8 8 2 2 2 11 11 11 33 33 33 8 18 4 4 4 7 13 7 9 6 6 6 2 2 2 3 3 3 11 11 11 2 2 3 3 33 33 3 8 22 3 8 13 37 46 15 15 15 46 46 46 14 14 18 18 19 19 24 24 24 25 25 25 18 25 17 17 17 15 21 5 5 5 9 9 9 28 28 28 27 27 30 30 45 45 16 16 33 33 34 34 19 36 37 11 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 4 4 5 5 5 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 17 17 17 17 23 23 23 23 23 23 17 17 19 19 19 20 20 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 41 23 23 23 23 29 29 29 29 29 29 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 5 5 26 26 26 9 9 13 13 26 26 26 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 13 13 13 22 22 22 15 15 35 35 35 35 35 35 20 20 23 23 23 23 32 32 32 32 32 32 19 19 35 35 35 22 22 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 16 25 16 25 27 30 31 27 30 31 3 13 22 3 13 22 19 25 19 25 8 13 22 8 13 22 8 13 22 26 26 9 27 28 26 26 12 12 5 27 28 16 34 39 16 34 39 16 34 39 42 44 42 44 42 44 6 6 6 20 20 20 20 20 19 36 42 19 36 42 21 22 16 24 16 24 33 34 39 33 34 39 35 35 36 37 42 12 12 30 31 45 30 31 45 30 31 45 39 40 39 40 39 40 31 40 31 40 31 40 41 41 41 35 -119.4328 118.5904 44.1712 -77.8055 68.8813 -145.9104 -32.3724 -128.6217 16.5866 130.1246 114.6325 0.1124 -135.5023 -14.5872 -129.1073 95.278 169.1088 -62.4512 -67.8608 60.5792 172.1644 -76.7791 74.7488 63.5025 174.559 -33.9132 -55.0693 55.9872 -152.4849 -17.8807 108.6046 21.56 -87.0624 150.1444 -162.8516 60.0793 -166.2844 -37.8749 -51.9942 61.6866 -175.1626 -147.8256 -19.3334 106.256 82.7277 -148.78 -23.1906 -16.7779 111.7143 -122.6963 145.9835 -89.6185 -94.09 30.3081 8.4754 132.8734 -96.9834 22.1691 128.4992 61.5013 -54.7924 -163.4182 -53.1218 66.6034 115.1905 -116.4896 13.4382 2.7451 131.065 -99.0072 177.8885 -54.8486 -48.7833 71.7738 77.1561 -162.2869 -148.7936 89.0113 -34.3739 -28.7266 -150.9217 85.6931 -5.0354 -131.4616 -140.7798 -22.0313 77.4951 59.3348 -164.8709 -177.651 71.5204 -32.3991 86.8957 -23.9329 -127.8524 -45.6865 -156.515 99.5654 -105.0712 22.0401 133.9247 -98.964 10.8541 137.9655 12.5926 -116.5306 129.3046 0.1814 -108.591 122.2858 -73.5625 145.8788 28.4662 88.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0479459791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.8317,3.9196,1.7579;-2.8288,-2.2083,-1.3549;-.7136,-2.0883,-.2534;1.817,-.0925,.1752;1.9436,.0512,1.1282;-.0731,-2.034,2.819;-.0558,-2.6883,3.5212;1.2237,-.8695,.1026;.636,-1.3864,3.0084;-2.148,-1.5446,-1.213;-1.6577,-1.4516,-2.0938;.1752,-2.3056,.0912;.079,-2.4588,1.0499;2.9987,-.9743,-2.6009;2.579,-1.8495,-2.5146;-1.8425,1.9588,-.2887;.9324,1.8854,-1.2193;1.2897,1.153,-.6268;.9655,1.5404,-2.1524;1.3404,-3.1859,-2.2237;1.5596,-4.1095,-2.3644;1.0062,-3.0967,-1.311;-1.195,2.6739,-.483;-1.0796,3.2214,.3486;-.1166,2.2541,-.8812;1.6687,.09,3.0149;1.067,.8304,3.2667;2.4515,.158,3.567;-.2681,1.8826,3.5507;-.4364,2.1341,4.4633;-1.0099,1.2521,3.2929;-2.8589,.6256,.147;-2.6622,-.1656,-.4131;-3.7885,.8363,.0237;1.1502,.6055,-3.5039;1.3846,1.0489,-4.3238;1.9243,.0216,-3.2467;-2.025,.1415,2.8188;-2.3882,.2824,1.9278;-1.583,-.7196,2.8128;-.7511,-1.4854,-3.3582;-.2271,-.6858,-3.5415;-.2546,4.6841,1.8028;-.0984,-2.1912,-3.2379;-.5514,3.2927,2.451;3.1995,-.6971,-1.7009; 0.000000 7.157460 0.000000 6.336750 2.387833 0.000000 5.061390 5.329280 3.251322 0.000000 4.802469 5.834917 3.680582 0.972034 0.000000 6.094840 5.004534 3.138851 3.785747 3.357665 0.000000 6.883094 5.629984 3.878193 4.630600 4.150852 0.960040 0.000000 5.468131 4.509866 2.316284 0.980382 1.554909 3.227431 4.078282 0.000000 5.645540 5.631924 3.599030 3.331079 2.703994 0.978835 1.561009 3.009314 0.000000 6.357395 0.961311 1.809389 4.444859 4.976774 4.560830 5.300773 3.681629 5.059196 0.000000 6.660899 1.577912 2.164235 4.366832 5.060501 5.194733 5.968597 3.669514 5.594409 1.012303 0.000000 6.522655 3.335316 0.977671 2.756941 3.123621 2.752463 3.459041 1.778152 3.093067 2.770729 2.977077 0.000000 6.481899 3.781679 1.569723 3.063585 3.127762 1.825678 2.485612 2.175674 2.301257 3.303916 3.730086 0.975631 0.000000 7.590900 6.085620 4.531360 3.143328 4.008825 6.319327 7.053267 3.235835 6.100474 5.360960 4.708247 4.122162 4.904793 0.000000 7.947944 5.542357 4.001457 3.301914 4.157652 5.959447 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0.3417416 0.2182111 0.2001710 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= 528 525 525 528 528 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= 2.12D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 -1.01266914e+00 1.55280249e+00 -1.34725911e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001475298 -0.000303060 -0.001758095 -0.002448835 -0.001864519 -0.000367478 -0.002641407 -0.000059291 -0.000259147 0.002281772 0.000407572 -0.002157298 0.000217221 -0.000141514 0.003059449 -0.002781485 0.001448347 -0.002830097 -0.000013343 -0.002560730 0.002536569 -0.000887009 -0.002267385 0.000422284 0.002443462 0.001265015 0.001355876 0.001636109 0.000603315 0.000997527 -0.001103690 -0.000425448 0.000303842 0.002331346 0.000757902 -0.002157514 -0.000794453 -0.000430803 0.001809060 -0.000205024 0.000928374 -0.001632076 -0.000568414 -0.002727968 0.000515223 -0.000607214 -0.000246904 0.000201769 0.002134905 -0.000389373 -0.000976498 -0.000447755 0.000948591 -0.000989983 0.000017250 0.000458686 0.000278314 -0.000616925 0.003835559 -0.003228648 0.000838560 -0.003462645 -0.000522570 -0.001046298 -0.000676960 0.003452535 -0.002400379 0.001775531 0.000646416 -0.000611793 -0.000758720 -0.001232942 0.000432496 -0.000101534 -0.000061493 -0.000762019 -0.002225173 -0.003703461 -0.000379242 0.001922839 0.001427083 0.002815972 0.000325937 0.001900998 0.000445783 0.000731627 -0.002150901 -0.000320389 0.001157512 0.002966959 -0.000079818 0.000381903 0.000968673 0.002370761 0.001639485 0.002415831 -0.000570726 -0.001496843 -0.000893687 -0.003366623 0.000398123 -0.000550355 -0.002029802 -0.000472592 -0.000063832 0.000467078 0.001288316 -0.002821786 0.000811586 0.000175623 -0.000954088 -0.000040576 0.001478050 0.000794811 -0.001714723 -0.000248671 -0.002926317 0.001289332 -0.004001325 -0.000284793 -0.000929624 0.000597377 -0.000140884 0.001544019 0.002249715 -0.001205238 0.001402060 0.003543421 0.000848128 0.003045891 -0.002643975 0.000171712 0.001183265 -0.001521010 0.002947031 0.001133993 0.000707625 0.003849091 0.004001325 0.001688709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55990997475 -1147.55991069720 -0.000000722453 -1147.55991069307 0.000000004139 -1147.55991071158 -0.000000018511 -1147.55991071209 -0.000000000511 -1147.55991071216 -0.000000000071 -1147.55991071 6 1.143864428676e+03 -5.621523652903e+03 1.867368433579e+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) PT57547S Tue Nov 5 12:59:54 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 -0.660118 0.308697 0.376851 -0.790264 0.424236 -0.701139 0.327887 0.393606 0.371631 -0.796498 0.458258 -0.779496 0.418051 -0.576297 0.364698 0.408694 -0.707517 0.439682 0.431538 -0.709232 0.330053 0.362099 -0.720728 0.461739 0.545338 -0.734182 0.391775 0.323157 -0.734503 0.300829 0.436718 -0.743500 0.427062 0.309322 -0.780977 0.326330 0.416615 -0.662903 0.378541 0.336210 -0.624828 0.376330 0.294509 0.316183 0.378802 0.286742 1.00000 -19.27239 -19.26746 -19.26627 -19.26310 -19.25706 -19.25545 -19.25240 -19.25159 -19.25061 -19.25059 -19.24774 -19.23900 -19.23418 -19.22857 -19.22674 -1.18134 -1.16296 -1.15753 -1.15302 -1.14962 -1.14400 -1.14240 -1.14039 -1.13919 -1.13436 -1.12775 -1.12283 -1.11813 -1.11524 -1.11066 -0.69587 -0.68746 -0.68389 -0.68044 -0.67700 -0.67512 -0.67049 -0.66889 -0.66568 -0.66418 -0.66237 -0.65667 -0.65567 -0.65164 -0.64103 -0.63745 -0.57538 -0.56691 -0.55873 -0.55179 -0.54484 -0.54135 -0.53011 -0.52636 -0.51807 -0.51064 -0.50861 -0.49973 -0.49454 -0.48733 -0.47887 -0.46700 -0.46332 -0.46090 -0.45652 -0.45584 -0.45388 -0.45285 -0.44795 -0.44678 -0.44453 -0.43443 -0.43330 -0.42855 -0.42349 -0.12692 -0.10127 -0.09054 -0.08475 -0.06926 -0.06585 -0.05756 -0.05166 -0.04059 -0.02988 -0.02506 -0.01587 -0.00917 -0.00571 -0.00127 0.00258 0.01017 0.01403 0.01710 0.02282 0.02766 0.03097 0.03528 0.04309 0.04733 0.04897 0.05443 0.05455 0.06200 0.06518 0.07029 0.07298 0.07985 0.08003 0.08492 0.08790 0.10004 0.10105 0.10264 0.10515 0.10823 0.11408 0.11623 0.11729 0.12118 0.12444 0.12752 0.13031 0.13490 0.13657 0.13957 0.14415 0.14798 0.14963 0.15392 0.15669 0.15824 0.16000 0.16649 0.17113 0.17283 0.17761 0.17905 0.18360 0.18714 0.19041 0.19106 0.19634 0.20412 0.20814 0.21791 0.22172 0.22859 0.23847 0.24080 0.25091 0.26022 0.27016 0.27685 0.28915 0.30606 0.32472 0.32802 0.33368 0.34355 0.34780 0.35392 0.35673 0.36605 0.37427 0.39900 0.41087 0.41607 0.41788 0.42396 0.42480 0.43575 0.44269 0.44849 0.45521 0.45980 0.46281 0.46917 0.47359 0.48130 0.48272 0.48965 0.49627 0.49935 0.50531 0.51215 0.51551 0.53298 0.54107 0.55112 0.55231 0.56403 0.56898 0.57842 0.58946 0.60192 0.61066 0.79599 0.81936 0.83093 0.83304 0.84046 0.84832 0.85110 0.86109 0.86354 0.87159 0.87979 0.88813 0.88917 0.90038 0.90898 0.91370 0.91474 0.91877 0.92583 0.92824 0.93218 0.93481 0.93923 0.94531 0.94730 0.95527 0.96252 0.96445 0.96978 0.97346 0.98062 0.98403 0.98723 0.99325 0.99473 1.00115 1.00954 1.01404 1.01796 1.02842 1.04132 1.04903 1.05948 1.06253 1.08777 1.11305 1.12442 1.13590 1.14232 1.15108 1.15536 1.16508 1.17251 1.17556 1.19065 1.19786 1.20297 1.20526 1.21198 1.21500 1.22355 1.23296 1.24172 1.24342 1.25760 1.26261 1.26684 1.27671 1.28533 1.29142 1.29707 1.31016 1.32427 1.33113 1.33869 1.34648 1.34803 1.35696 1.36574 1.37611 1.38565 1.39282 1.39773 1.41388 1.42222 1.42911 1.43872 1.44878 1.45464 1.46061 1.47473 1.47565 1.47882 1.48552 1.49277 1.50195 1.51329 1.51874 1.52932 1.55314 1.56640 1.57772 1.59472 1.60593 1.61537 1.62127 1.62271 1.63977 1.64312 1.65886 1.67662 1.68494 1.69516 1.70664 1.70876 1.72268 1.73247 1.74198 1.75983 1.80448 1.86024 1.89527 1.90321 1.90662 1.91186 1.91531 1.92593 1.92953 1.93516 1.97508 2.03992 2.06780 2.08086 2.10482 2.10706 2.13198 2.14312 2.15800 2.16098 2.17762 2.17937 2.18769 2.20573 2.21188 2.21566 2.22053 2.23958 2.24773 2.26320 2.27250 2.29153 2.30262 2.31680 2.35460 2.39150 2.39695 2.42124 2.43416 2.44790 2.45460 2.47027 2.48821 2.50722 2.51138 2.53924 2.54632 2.55252 2.56565 2.56672 2.58875 2.60816 2.61833 2.62145 2.63567 2.66570 2.67322 2.68678 2.69322 2.71345 2.72300 2.73254 2.74305 2.75627 2.80041 2.94119 2.95534 2.95769 2.96039 2.96456 2.97084 2.97296 2.98102 2.99133 3.00351 3.00446 3.01315 3.02053 3.02255 3.02659 3.03204 3.03627 3.03762 3.04703 3.05475 3.06462 3.07266 3.07882 3.08799 3.10230 3.10789 3.12210 3.13184 3.16798 3.17073 3.17605 3.18145 3.18682 3.19219 3.19425 3.20273 3.20565 3.21405 3.21709 3.23481 3.23916 3.24213 3.24549 3.27934 3.54526 3.56464 3.56817 3.57955 3.59202 3.59659 3.59856 3.60587 3.62037 3.62976 3.63683 3.64819 3.65835 3.66004 3.66283 3.74401 3.76447 3.77118 3.77504 3.77964 3.78483 3.78915 3.79705 3.80026 3.80803 3.81947 3.82449 3.82545 3.84738 3.85546 3.86948 4.84405 4.86401 4.88797 4.89196 4.90015 4.90265 4.90841 4.91270 4.92305 4.92991 4.94163 4.96861 4.97238 4.98850 4.99888 5.22443 5.23759 5.25688 5.27002 5.28598 5.29105 5.31595 5.33368 5.34594 5.35164 5.36820 5.39501 5.39569 5.41337 5.52105 5.52404 5.53164 5.53951 5.55023 5.55382 5.55725 5.56465 5.57908 5.58314 5.60043 5.61246 5.62462 5.63215 5.64781 5.85193 49.75616 49.76823 49.77356 49.77796 49.78400 49.78739 49.79100 49.79757 49.81429 49.81548 49.82501 49.82938 49.83293 49.83904 49.84931 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 -0.712448 0.311529 0.373878 -0.820476 0.435749 -0.697362 0.330932 0.404576 0.361964 -0.765207 0.440438 -0.783991 0.417521 -0.587769 0.349588 0.410380 -0.690247 0.444974 0.437358 -0.698178 0.336260 0.348952 -0.718308 0.447502 0.550392 -0.728927 0.389535 0.323870 -0.722679 0.305575 0.425117 -0.727176 0.407237 0.308520 -0.767771 0.336412 0.406136 -0.683800 0.387540 0.340005 -0.652242 0.376581 0.325045 0.331092 0.390253 0.301671 1.00000 -1.31724989e+00 1.42001094e+00 3.47037486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3481 3.6093 0.8821 5.0015 -43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638 15.8972 -1.9295 -13.9676 -0.0191 11.2797 -2.6638 -92.8580 61.0234 71.3415 -4.4775 -3.3721 -56.3778 -35.3569 14.0644 -22.0148 36.9712 -2547.9363 -1422.3509 -1050.9193 198.3950 184.9947 -78.3559 51.2113 141.2564 -100.5050 -450.1848 -850.2774 -504.6290 43.2784 9.1720 -3.9584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5599107 5.655E-9 6.797E-6 -12.2934139,2.0982486,10.1951654,-1.8348212,3.5968019,7.2805395 C01 [X(H31O15)] -0.4577082 -0.6645035 1.794701 -0.000002609 0.000002216 -0.000008255 0.000000811 0.000002005 -0.000004692 0.000006773 -0.000001961 -0.000000420 -0.000001272 -0.000000048 0.000004324 -0.000003638 0.000013253 -0.000003749 0.000001149 0.000001197 0.000001137 -0.000001718 -0.000003045 -0.000004696 0.000004015 0.000006152 -0.000001557 -0.000010857 0.000007099 -0.000001348 -0.000005889 -0.000002008 0.000002527 0.000000592 -0.000005917 0.000010167 -0.000008028 0.000008056 -0.000002980 0.000006396 -0.000008213 0.000010093 -0.000006494 -0.000014321 0.000009467 0.000013369 -0.000006695 -0.000006374 -0.000002682 0.000002361 0.000010020 0.000003905 0.000005066 -0.000007524 0.000000152 -0.000012601 0.000007789 0.000006213 0.000002614 -0.000002201 -0.000006915 -0.000016509 0.000009003 0.000001184 0.000002884 -0.000001364 0.000004893 0.000019331 -0.000006967 -0.000004871 0.000004112 0.000005804 -0.000005761 -0.000008241 -0.000011325 0.000011072 -0.000004014 -0.000004552 0.000008058 -0.000005055 0.000004100 0.000003154 -0.000002739 -0.000001430 -0.000002203 -0.000003714 0.000001006 -0.000011918 -0.000007466 -0.000001683 0.000011048 0.000003296 -0.000001924 -0.000002437 0.000007684 -0.000009738 -0.000003010 -0.000004037 -0.000014258 -0.000003573 0.000004113 0.000003307 0.000000967 -0.000000635 0.000001153 -0.000000628 -0.000010552 0.000003193 0.000003601 0.000003580 0.000001455 -0.000000300 0.000017770 0.000001183 -0.000000234 -0.000010535 0.000002554 0.000007759 0.000007537 0.000004969 -0.000000128 0.000001713 0.000001601 0.000015334 0.000005213 -0.000015932 -0.000014824 -0.000006347 -0.000001456 0.000001881 -0.000000304 0.000007744 -0.000005454 -0.000001409 0.000007020 -0.000002241 0.000001658 0.000010424 -0.000004641 0.000007459 -0.000005614 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:-.5554,3.8731,1.732;-2.9448,-2.2158,-1.5391;-.8678,-2.144,-.245;1.6933,-.1112,.1443;1.8506,.0481,1.0954;-.0164,-2.0433,2.8618;-.0184,-2.699,3.5678;1.0795,-.8791,.1016;.7207,-1.4223,3.0421;-2.2566,-1.585,-1.2984;-1.688,-1.4617,-2.1179;.0313,-2.3115,.1056;-.0483,-2.4636,1.0673;2.9438,-.9128,-2.3552;2.5886,-1.82,-2.3463;-1.9172,1.9841,-.3009;.8525,1.8692,-1.3295;1.1899,1.1372,-.7296;.9284,1.5591,-2.273;1.3277,-3.2214,-2.1405;1.5293,-4.1469,-2.3144;.9446,-3.1628,-1.2415;-1.2598,2.683,-.5108;-1.077,3.2,.3171;-.1623,2.24,-.9883;1.764,.0936,2.9597;1.1964,.8346,3.2824;2.6105,.1678,3.4148;-.17,1.8925,3.6477;-.3537,2.0935,4.5725;-.8971,1.28,3.3362;-2.9506,.6055,.122;-2.7849,-.1779,-.4578;-3.8938,.7986,.0679;1.271,.6599,-3.639;1.5688,1.081,-4.453;2.0143,.088,-3.2932;-1.8678,.137,2.7004;-2.303,.2538,1.8361;-1.4548,-.7419,2.7147;-.5856,-1.4596,-3.2888;-.0969,-.6691,-3.5789;-.6301,4.7865,2.0223;.0866,-2.1436,-3.1196;-.3687,3.3126,2.5104;2.9237,-.6316,-1.4274; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OH3O CONF79 gas 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:-.5554,3.8731,1.732;-2.9448,-2.2158,-1.5391;-.8678,-2.144,-.245;1.6933,-.1112,.1443;1.8506,.0481,1.0954;-.0164,-2.0433,2.8618;-.0184,-2.699,3.5678;1.0795,-.8791,.1016;.7207,-1.4223,3.0421;-2.2566,-1.585,-1.2984;-1.688,-1.4617,-2.1179;.0313,-2.3115,.1056;-.0483,-2.4636,1.0673;2.9438,-.9128,-2.3552;2.5886,-1.82,-2.3463;-1.9172,1.9841,-.3009;.8525,1.8692,-1.3295;1.1899,1.1372,-.7296;.9284,1.5591,-2.273;1.3277,-3.2214,-2.1405;1.5293,-4.1469,-2.3144;.9446,-3.1628,-1.2415;-1.2598,2.683,-.5108;-1.077,3.2,.3171;-.1623,2.24,-.9883;1.764,.0936,2.9597;1.1964,.8346,3.2824;2.6105,.1678,3.4148;-.17,1.8925,3.6477;-.3537,2.0935,4.5725;-.8971,1.28,3.3362;-2.9506,.6055,.122;-2.7849,-.1779,-.4578;-3.8938,.7986,.0679;1.271,.6599,-3.639;1.5688,1.081,-4.453;2.0143,.088,-3.2932;-1.8678,.137,2.7004;-2.303,.2538,1.8361;-1.4548,-.7419,2.7147;-.5856,-1.4596,-3.2888;-.0969,-.6691,-3.5789;-.6301,4.7865,2.0223;.0866,-2.1436,-3.1196;-.3687,3.3126,2.5104;2.9237,-.6316,-1.4274; Optimization 14H2OH3O CONF79 gas 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/gas/CONF79/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 4 4 4 5 6 6 6 8 9 10 10 11 12 12 14 14 14 15 16 16 17 17 17 19 20 20 23 23 26 26 27 29 29 29 31 32 32 32 35 35 35 38 38 41 41 24 43 45 10 10 12 5 8 18 26 7 9 13 12 26 11 33 41 13 22 15 37 46 20 23 32 18 19 25 35 21 22 24 25 27 28 29 30 31 45 38 33 34 39 36 37 42 39 40 42 44 1.6514 0.9613 0.9773 0.964 1.8305 0.9795 0.9771 0.9841 1.6049 1.8669 0.9635 0.9806 1.8434 1.7749 1.8421 1.0051 1.7221 1.6081 0.9769 1.8367 0.9743 1.657 0.9697 1.8963 0.9822 1.7741 1.0047 0.9961 1.133 1.6709 0.9631 0.979 0.993 1.2762 0.9876 0.9639 1.7663 0.964 1.0004 1.8302 1.6288 0.9886 0.9642 1.8658 0.9636 0.9995 1.9082 0.9747 0.9712 0.9736 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 24 24 43 5 5 8 4 7 7 9 6 2 2 2 3 3 11 3 3 3 8 8 13 6 15 15 37 14 18 18 19 17 15 15 21 12 16 16 24 5 5 5 9 9 27 27 27 27 30 30 31 16 16 16 33 33 34 19 19 19 36 36 37 31 31 39 11 11 42 35 1 1 1 4 4 4 5 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 15 17 17 17 19 20 20 20 22 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 42 43 45 45 8 18 18 26 9 13 13 26 3 11 33 11 33 33 8 13 22 13 22 22 12 37 46 46 20 19 25 25 35 21 22 22 20 24 25 25 9 27 28 27 28 28 30 31 45 31 45 45 33 34 39 34 39 39 36 37 42 37 42 42 39 40 40 42 44 44 41 128.4258 120.6016 108.6187 105.6504 116.9851 112.8192 165.5986 107.3221 123.9217 109.6591 159.8357 119.0438 106.2917 115.9439 94.4458 101.6187 118.1157 113.7837 107.7085 105.8542 100.1354 94.5164 133.6607 157.1368 111.2863 104.6996 110.7795 158.672 108.2475 111.0676 117.0898 163.2503 123.4616 108.3987 107.7743 153.62 108.3944 114.1114 109.5329 92.9151 111.7958 115.6322 106.0953 122.6539 107.0244 118.0766 97.5313 114.8473 106.7304 114.4394 101.6926 112.2262 113.6245 99.3949 106.8433 109.3496 115.3951 121.2536 100.2274 101.6571 108.2108 123.5351 97.1021 121.8781 112.0837 108.1409 124.1996 110.2276 105.9963 159.1877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 10 4 10 23 4 1 17 26 29 10 14 32 1 10 4 10 23 4 1 17 26 29 10 14 32 1 3 8 11 16 18 24 25 27 31 33 37 39 45 3 8 11 16 18 24 25 27 31 33 37 39 45 12 12 41 32 17 23 23 29 38 32 35 38 29 12 12 41 32 17 23 23 29 38 32 35 38 29 1 9 4 4 2 4 2 2 4 4 2 1 2 1 9 4 4 2 4 2 2 4 4 2 1 2 -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 -2 176.1284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3531 174.1025 173.6308 176.7805 169.9706 182.5019 164.7654 170.5208 171.258 166.0964 173.9361 163.9432 196.9047 182.4471 170.662 179.4512 182.9119 180.5571 175.8614 175.3152 176.3385 184.668 170.8425 183.8107 178.8197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 45 45 24 24 24 43 43 43 5 5 5 18 18 18 5 5 8 8 2 2 2 11 11 11 33 33 33 8 18 4 4 4 7 13 7 9 6 6 6 2 2 2 3 3 3 11 11 11 2 2 3 3 33 33 3 8 22 3 8 13 37 46 15 15 15 46 46 46 14 14 18 18 19 19 24 24 24 25 25 25 18 25 17 17 17 15 21 5 5 5 9 9 9 28 28 28 27 27 30 30 45 45 16 16 33 33 34 34 19 36 37 11 44 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 4 4 5 5 5 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 17 17 17 17 23 23 23 23 23 23 17 17 19 19 19 20 20 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 41 41 23 23 23 23 29 29 29 29 29 29 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 5 5 26 26 26 9 9 13 13 26 26 26 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 13 13 13 22 22 22 15 15 35 35 35 35 35 35 20 20 23 23 23 23 32 32 32 32 32 32 19 19 35 35 35 22 22 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 42 42 42 42 42 16 25 16 25 27 30 31 27 30 31 3 13 22 3 13 22 19 25 19 25 8 13 22 8 13 22 8 13 22 26 26 9 27 28 26 26 12 12 5 27 28 16 34 39 16 34 39 16 34 39 42 44 42 44 42 44 6 6 6 20 20 20 20 20 19 36 42 19 36 42 21 22 16 24 16 24 33 34 39 33 34 39 35 35 36 37 42 12 12 30 31 45 30 31 45 30 31 45 39 40 39 40 39 40 31 40 31 40 31 40 41 41 41 35 35 -119.4328 118.5904 44.1712 -77.8055 68.8813 -145.9104 -32.3724 -128.6217 16.5866 130.1246 114.6325 0.1124 -135.5023 -14.5872 -129.1073 95.278 169.1088 -62.4512 -67.8608 60.5792 172.1644 -76.7791 74.7488 63.5025 174.559 -33.9132 -55.0693 55.9872 -152.4849 -17.8807 108.6046 21.56 -87.0624 150.1444 -162.8516 60.0793 -166.2844 -37.8749 -51.9942 61.6866 -175.1626 -147.8256 -19.3334 106.256 82.7277 -148.78 -23.1906 -16.7779 111.7143 -122.6963 145.9835 -89.6185 -94.09 30.3081 8.4754 132.8734 -96.9834 22.1691 128.4992 61.5013 -54.7924 -163.4182 -53.1218 66.6034 115.1905 -116.4896 13.4382 2.7451 131.065 -99.0072 177.8885 -54.8486 -48.7833 71.7738 77.1561 -162.2869 -148.7936 89.0113 -34.3739 -28.7266 -150.9217 85.6931 -5.0354 -131.4616 -140.7798 -22.0313 77.4951 59.3348 -164.8709 -177.651 71.5204 -32.3991 86.8957 -23.9329 -127.8524 -45.6865 -156.515 99.5654 -105.0712 22.0401 133.9247 -98.964 10.8541 137.9655 12.5926 -116.5306 129.3046 0.1814 -108.591 122.2858 -73.5625 145.8788 28.4662 88.0167 -41.011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00029 0.00046 0.00060 0.00066 0.00070 0.00081 0.00095 0.00116 0.00137 0.00178 0.00200 0.00221 0.00243 0.00275 0.00297 0.00331 0.00347 0.00399 0.00408 0.00453 0.00484 0.00501 0.00555 0.00583 0.00610 0.00655 0.00668 0.00721 0.00756 0.00759 0.00794 0.00820 0.00840 0.00852 0.00902 0.00922 0.00957 0.00977 0.01007 0.01058 0.01118 0.01140 0.01149 0.01177 0.01214 0.01218 0.01282 0.01312 0.01357 0.01378 0.01432 0.01489 0.01527 0.01543 0.01600 0.01641 0.01696 0.01778 0.01795 0.01841 0.01909 0.01976 0.02024 0.02098 0.02128 0.02176 0.02242 0.02314 0.02402 0.02508 0.02614 0.02765 0.02793 0.02958 0.03162 0.03223 0.03451 0.03656 0.03965 0.04106 0.04290 0.04475 0.04725 0.04928 0.05172 0.05338 0.05537 0.05900 0.06115 0.06273 0.06464 0.06997 0.07694 0.08077 0.08376 0.08618 0.08724 0.10236 0.10742 0.12811 0.24561 0.33221 0.35833 0.37597 0.39947 0.40945 0.41429 0.41578 0.42807 0.43806 0.44660 0.45149 0.46346 0.46694 0.46947 0.47189 0.47555 0.47918 0.48472 0.48848 0.49056 0.49194 0.50341 0.53225 0.53277 0.53294 0.53378 0.53482 0.53586 0.53737 0.54344 Angle between quadratic step and forces= 63.86 degrees. 1 2 0.00079246 0.00000072 0.00000101 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.12067 1.81655 1.84676 1.82177 3.45913 1.85103 1.84642 1.85961 3.03273 3.52800 1.82072 1.85298 3.48349 3.35410 3.48108 1.89942 3.25438 3.03893 1.84602 3.47083 1.84110 3.13125 1.83250 3.58354 1.85605 3.35262 1.89866 1.88231 2.14108 3.15751 1.81991 1.84999 1.87648 2.41170 1.86624 1.82150 3.33789 1.82169 1.89052 3.45854 3.07793 1.86821 1.82212 3.52581 1.82100 1.88880 3.60591 1.84194 1.83534 1.83986 1.84023 2.24145 2.10489 1.89575 1.84395 2.04177 1.96907 2.89024 1.87312 2.16284 1.91391 2.78966 2.07771 1.85514 2.02360 1.64839 1.77358 2.06151 1.98590 1.87987 1.84751 1.74769 1.64962 2.33282 2.74255 1.94231 1.82735 1.93347 2.76935 1.88927 1.93850 2.04360 2.84926 2.15481 1.89191 1.88102 2.68117 1.89184 1.99162 1.91171 1.62167 1.95120 2.01816 1.85171 2.14072 1.86793 2.06083 1.70224 2.00446 1.86280 1.99734 1.77487 1.95872 1.98312 1.73477 1.86477 1.90851 2.01403 2.11627 1.74930 1.77425 1.88863 2.15609 1.69475 2.12717 1.95623 1.88741 2.16769 1.92383 1.84999 2.77835 3.07402 3.09540 3.03866 3.03043 3.08540 2.96655 3.18526 2.87570 2.97615 2.98902 2.89893 3.03576 2.86135 3.43664 3.18430 2.97861 3.13201 3.19241 3.15132 3.06936 3.05983 3.07769 3.22306 2.98176 3.20810 3.12099 -2.08450 2.06979 0.77093 -1.35796 1.20221 -2.54662 -0.56501 -2.24487 0.28949 2.27110 2.00072 0.00196 -2.36496 -0.25459 -2.25335 1.66291 2.95151 -1.08998 -1.18439 1.05731 3.00484 -1.34005 1.30461 1.10833 3.04663 -0.59190 -0.96114 0.97716 -2.66136 -0.31208 1.89551 0.37629 -1.51953 2.62051 -2.84230 1.04858 -2.90221 -0.66104 -0.90747 1.07663 -3.05716 -2.58004 -0.33743 1.85452 1.44387 -2.59670 -0.40475 -0.29283 1.94978 -2.14145 2.54789 -1.56414 -1.64218 0.52898 0.14792 2.31908 -1.69268 0.38692 2.24273 1.07340 -0.95631 -2.85219 -0.92715 1.16245 2.01045 -2.03313 0.23454 0.04791 2.28752 -1.72800 3.10474 -0.95729 -0.85143 1.25269 1.34663 -2.83244 -2.59694 1.55354 -0.59994 -0.50137 -2.63408 1.49563 -0.08788 -2.29444 -2.45707 -0.38452 1.35254 1.03559 -2.87754 -3.10059 1.24827 -0.56547 1.51662 -0.41771 -2.23145 -0.79738 -2.73170 1.73774 -1.83384 0.38467 2.33743 -1.72725 0.18944 2.40795 0.21978 -2.03384 2.25679 0.00317 -1.89527 2.13429 -1.28391 2.54607 0.49683 1.53618 -0.71578 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00001 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 -0.00000 -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 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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 0.00000 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 0.00160 0.00000 -0.00004 -0.00000 -0.00015 0.00000 0.00003 0.00003 -0.00158 -0.00023 -0.00000 0.00001 -0.00086 -0.00037 -0.00025 -0.00011 0.00070 0.00073 0.00006 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4.844127 4.148247 5.465350 1.908166 2.569307 2.260913 6.573838 5.919523 6.438832 0.973610 0.000000 0.961279 8.189808 7.295805 5.736929 5.428258 6.908476 7.667780 6.221807 6.435333 7.366722 7.569701 7.381922 7.335852 8.026066 8.549287 3.860941 4.684309 4.919584 5.594133 9.235124 10.162429 8.736272 3.352231 2.371567 3.970777 5.351026 4.532312 5.811461 3.350944 3.719223 3.754079 5.145548 5.953070 5.511283 7.258976 7.777856 7.571156 4.858948 4.835093 5.632337 8.198993 7.837156 0.000000 7.755734 3.419390 3.028909 4.167146 5.067651 5.983120 6.711174 3.600148 6.236121 3.019819 2.148792 3.230031 4.201235 3.203591 2.638707 5.385033 4.460244 4.206351 3.890415 1.913249 2.596727 2.302597 5.649349 6.459018 4.880610 6.691576 7.147521 7.376365 7.883732 8.792891 7.373325 5.224028 4.381168 5.887294 3.087483 3.791182 2.954035 6.549270 6.001374 6.195118 0.973810 1.555241 8.659032 0.000000 0.977261 7.321063 6.133201 4.644687 4.193482 5.378943 6.113899 5.046818 4.887601 6.485225 6.779120 6.129768 5.962409 7.245826 7.660126 3.473634 4.280136 4.202309 5.257231 8.197685 9.084361 7.598178 3.212190 2.307643 3.665289 3.887440 3.030888 4.425327 1.830182 2.395567 2.256665 4.438398 5.179978 4.971131 6.894995 7.564628 7.053983 3.516775 3.681330 4.202475 7.513489 7.280659 1.574468 7.853344 0.000000 6.509899 6.079549 4.249848 2.062709 2.824481 5.388371 6.154773 2.408397 5.045318 5.268875 4.736382 3.679404 4.290953 0.969715 1.539160 5.616510 3.248606 2.573255 3.081421 3.124520 3.884356 3.218406 5.415576 5.807722 4.238202 4.595399 5.226436 4.917710 6.457518 7.359775 6.398779 6.199913 5.808112 7.124558 3.048000 3.731345 2.196826 6.370830 6.225131 6.028317 4.057776 3.708642 7.340657 3.633034 6.473270 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.436,-2.4758,-.6395;1.6305,.676,3.589;1.0066,1.5658,1.3953;.3399,.397,-1.6102;-.5025,.7715,-1.9339;-1.4647,3.1912,.1154;-1.753,4.1085,.1763;.5895,.941,-.8291;-1.7314,2.8594,-.7679;1.2962,.3601,2.7418;2.0705,-.0861,2.2817;1.0079,2.0119,.5232;.246,2.6228,.5008;3.1402,-.0324,-2.2641;3.475,.6917,-1.7048;-1.1531,-2.1058,1.4116;.447,-2.1529,-1.0743;.3672,-1.1784,-1.3057;1.4111,-2.3634,-.9391;3.656,1.8103,-.1843;4.2899,2.5333,-.1294;2.7736,2.1687,.0425;-1.1456,-2.7147,.641;-2.0465,-2.7031,.2236;-.2644,-2.4325,-.238;-2.124,1.6769,-2.1247;-2.8858,1.1361,-1.8047;-2.3382,1.9644,-3.0195;-4.0282,.238,-.8005;-4.9511,.5165,-.8032;-3.6519,.4968,.0897;-1.1113,-.8637,2.6776;-.2096,-.4743,2.7899;-1.3865,-1.1854,3.5439;3.0765,-2.2546,-.8577;3.6393,-2.9876,-1.1306;3.235,-1.4899,-1.4816;-2.8096,1.0051,1.3877;-2.2389,.4027,1.8992;-2.3056,1.8142,1.202;3.3296,-.5357,1.3881;3.3206,-1.2867,.7685;-4.1317,-3.1112,-.8298;3.6734,.2235,.8845;-3.7848,-1.5759,-.793;2.2166,.2022,-2.4437; 0.3417416 0.2182111 0.2001710 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= 2.12D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55991071204 -1147.55991071 1 1.143864430150e+03 -5.621523650629e+03 1.867368429831e+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 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. 14066 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287283. 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= 6.30D+01 1.24D+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= 2.25D+00 1.43D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.06D-02 1.15D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 6.21D-05 8.22D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.11D-08 2.13D-05. 82 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 6.03D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 4.42D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 775 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.800 0.547 129.415 0.569 -0.631 124.229 156.261 0.345 154.085 1.330 -0.464 149.820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17305.400S Tue Nov 5 13:36:08 2024 -19.27239 -19.26746 -19.26627 -19.26310 -19.25706 -19.25545 -19.25240 -19.25159 -19.25061 -19.25059 -19.24774 -19.23900 -19.23418 -19.22857 -19.22674 -1.18134 -1.16296 -1.15753 -1.15302 -1.14962 -1.14400 -1.14240 -1.14039 -1.13919 -1.13436 -1.12775 -1.12283 -1.11813 -1.11524 -1.11066 -0.69587 -0.68747 -0.68389 -0.68044 -0.67700 -0.67512 -0.67049 -0.66889 -0.66568 -0.66418 -0.66237 -0.65667 -0.65567 -0.65164 -0.64103 -0.63745 -0.57538 -0.56691 -0.55873 -0.55179 -0.54484 -0.54135 -0.53011 -0.52636 -0.51807 -0.51064 -0.50861 -0.49973 -0.49454 -0.48733 -0.47887 -0.46700 -0.46332 -0.46090 -0.45652 -0.45584 -0.45388 -0.45285 -0.44795 -0.44678 -0.44453 -0.43443 -0.43330 -0.42855 -0.42349 -0.12692 -0.10127 -0.09054 -0.08475 -0.06926 -0.06585 -0.05756 -0.05166 -0.04059 -0.02988 -0.02506 -0.01587 -0.00917 -0.00571 -0.00127 0.00258 0.01017 0.01403 0.01710 0.02282 0.02766 0.03097 0.03528 0.04309 0.04733 0.04897 0.05443 0.05455 0.06200 0.06518 0.07029 0.07298 0.07985 0.08003 0.08492 0.08790 0.10004 0.10105 0.10264 0.10515 0.10823 0.11408 0.11623 0.11729 0.12118 0.12444 0.12752 0.13031 0.13490 0.13657 0.13957 0.14415 0.14798 0.14963 0.15392 0.15669 0.15824 0.16000 0.16649 0.17113 0.17283 0.17761 0.17905 0.18360 0.18714 0.19041 0.19106 0.19634 0.20412 0.20814 0.21791 0.22172 0.22859 0.23847 0.24080 0.25091 0.26022 0.27016 0.27685 0.28915 0.30606 0.32472 0.32802 0.33368 0.34355 0.34780 0.35392 0.35673 0.36605 0.37427 0.39900 0.41087 0.41607 0.41788 0.42396 0.42480 0.43575 0.44269 0.44849 0.45521 0.45980 0.46281 0.46917 0.47359 0.48130 0.48272 0.48965 0.49627 0.49935 0.50531 0.51215 0.51551 0.53298 0.54107 0.55112 0.55231 0.56403 0.56898 0.57842 0.58946 0.60192 0.61066 0.79599 0.81936 0.83093 0.83304 0.84046 0.84832 0.85110 0.86109 0.86354 0.87159 0.87979 0.88813 0.88917 0.90038 0.90898 0.91370 0.91474 0.91877 0.92583 0.92824 0.93218 0.93481 0.93923 0.94531 0.94730 0.95527 0.96252 0.96445 0.96978 0.97346 0.98062 0.98403 0.98723 0.99325 0.99473 1.00115 1.00954 1.01404 1.01796 1.02842 1.04132 1.04903 1.05948 1.06253 1.08777 1.11305 1.12442 1.13590 1.14232 1.15108 1.15536 1.16508 1.17251 1.17556 1.19065 1.19786 1.20297 1.20526 1.21198 1.21500 1.22355 1.23296 1.24172 1.24342 1.25760 1.26261 1.26684 1.27671 1.28533 1.29142 1.29707 1.31016 1.32427 1.33113 1.33869 1.34648 1.34803 1.35696 1.36574 1.37611 1.38565 1.39282 1.39773 1.41388 1.42222 1.42911 1.43872 1.44878 1.45464 1.46061 1.47473 1.47565 1.47882 1.48552 1.49277 1.50195 1.51329 1.51874 1.52932 1.55314 1.56640 1.57772 1.59472 1.60593 1.61537 1.62127 1.62271 1.63977 1.64312 1.65886 1.67662 1.68494 1.69516 1.70664 1.70876 1.72268 1.73247 1.74198 1.75983 1.80448 1.86024 1.89527 1.90321 1.90662 1.91186 1.91531 1.92593 1.92953 1.93516 1.97508 2.03992 2.06780 2.08086 2.10482 2.10706 2.13198 2.14312 2.15800 2.16098 2.17762 2.17937 2.18769 2.20573 2.21188 2.21566 2.22053 2.23958 2.24773 2.26320 2.27250 2.29153 2.30262 2.31680 2.35460 2.39150 2.39695 2.42124 2.43416 2.44790 2.45460 2.47027 2.48821 2.50722 2.51138 2.53924 2.54632 2.55252 2.56565 2.56672 2.58875 2.60816 2.61833 2.62145 2.63567 2.66570 2.67322 2.68678 2.69322 2.71345 2.72300 2.73254 2.74305 2.75627 2.80041 2.94119 2.95534 2.95769 2.96039 2.96456 2.97084 2.97296 2.98102 2.99133 3.00351 3.00446 3.01315 3.02053 3.02255 3.02659 3.03204 3.03627 3.03762 3.04703 3.05475 3.06462 3.07266 3.07882 3.08799 3.10230 3.10789 3.12210 3.13184 3.16798 3.17073 3.17605 3.18145 3.18682 3.19219 3.19425 3.20273 3.20565 3.21405 3.21709 3.23481 3.23916 3.24213 3.24549 3.27934 3.54526 3.56464 3.56817 3.57955 3.59202 3.59659 3.59856 3.60587 3.62037 3.62976 3.63683 3.64819 3.65835 3.66004 3.66283 3.74401 3.76447 3.77118 3.77504 3.77964 3.78483 3.78915 3.79705 3.80026 3.80803 3.81947 3.82449 3.82545 3.84738 3.85546 3.86948 4.84405 4.86401 4.88797 4.89196 4.90015 4.90265 4.90841 4.91270 4.92305 4.92991 4.94163 4.96861 4.97238 4.98850 4.99888 5.22443 5.23759 5.25688 5.27002 5.28598 5.29105 5.31595 5.33368 5.34594 5.35164 5.36820 5.39501 5.39569 5.41337 5.52105 5.52404 5.53164 5.53951 5.55023 5.55382 5.55725 5.56465 5.57908 5.58314 5.60043 5.61246 5.62462 5.63215 5.64781 5.85193 49.75616 49.76823 49.77356 49.77796 49.78400 49.78739 49.79100 49.79757 49.81429 49.81548 49.82501 49.82938 49.83293 49.83904 49.84931 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 -0.712448 0.311529 0.373878 -0.820475 0.435749 -0.697362 0.330932 0.404576 0.361964 -0.765207 0.440438 -0.783991 0.417521 -0.587769 0.349588 0.410380 -0.690247 0.444975 0.437358 -0.698178 0.336260 0.348952 -0.718308 0.447502 0.550392 -0.728928 0.389535 0.323871 -0.722679 0.305575 0.425117 -0.727176 0.407237 0.308520 -0.767771 0.336412 0.406136 -0.683800 0.387540 0.340005 -0.652242 0.376581 0.325045 0.331092 0.390253 0.301671 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 0.002850 0.019850 -0.004466 -0.013240 0.007409 0.063490 0.742477 -0.012966 0.139574 -0.015522 0.008013 -0.011419 -0.025223 0.043745 0.055430 1.00000 -1.31725037e+00 1.42001085e+00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5599107 2.332E-9 6.801E-6 0.3941836 0.4287845 -1147.1311262 -1147.130182 -1147.2299348 -12.2934121,2.098249,10.1951631,-1.8348185,3.5968056,7.2805418 C01 [X(H31O15)] -0.4577083 -0.6645032 1.7947013 -0.6443937 -0.0357895 -0.0863873 -0.0065914 -0.7780831 0.0268949 -0.046711 0.0812201 -0.8059269 0.3132809 0.0059651 0.0151157 -0.0084235 0.2874659 -0.0134695 -0.0251394 -0.0465272 0.2526661 0.5621459 -0.0863264 0.2454454 -0.0970388 0.2903314 -0.0494477 0.2591314 -0.049689 0.413433 -0.7114926 -0.0199915 -0.0556469 -0.0024489 -0.9111132 0.0127428 -0.0494659 0.0248353 -0.9687219 0.2883887 0.0028815 0.0762857 0.0009049 0.2497963 0.1135311 0.029416 0.0741237 0.7576877 -0.6860377 -0.0420128 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF79 gas 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 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4.249848 2.062709 2.824481 5.388371 6.154773 2.408397 5.045318 5.268875 4.736382 3.679404 4.290953 0.969715 1.539160 5.616510 3.248606 2.573255 3.081421 3.124520 3.884356 3.218406 5.415576 5.807722 4.238202 4.595399 5.226436 4.917710 6.457518 7.359775 6.398779 6.199913 5.808112 7.124558 3.048000 3.731345 2.196826 6.370830 6.225131 6.028317 4.057776 3.708642 7.340657 3.633034 6.473270 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.436,-2.4758,-.6395;1.6305,.676,3.589;1.0066,1.5658,1.3953;.3399,.397,-1.6102;-.5025,.7715,-1.9339;-1.4647,3.1912,.1154;-1.753,4.1085,.1763;.5895,.941,-.8291;-1.7314,2.8594,-.7679;1.2962,.3601,2.7418;2.0705,-.0861,2.2817;1.0079,2.0119,.5232;.246,2.6228,.5008;3.1402,-.0324,-2.2641;3.475,.6917,-1.7048;-1.1531,-2.1058,1.4116;.447,-2.1529,-1.0743;.3672,-1.1784,-1.3057;1.4111,-2.3634,-.9391;3.656,1.8103,-.1843;4.2899,2.5333,-.1294;2.7736,2.1687,.0425;-1.1456,-2.7147,.641;-2.0465,-2.7031,.2236;-.2644,-2.4325,-.238;-2.124,1.6769,-2.1247;-2.8858,1.1361,-1.8047;-2.3382,1.9644,-3.0195;-4.0282,.238,-.8005;-4.9511,.5165,-.8032;-3.6519,.4968,.0897;-1.1113,-.8637,2.6776;-.2096,-.4743,2.7899;-1.3865,-1.1854,3.5439;3.0765,-2.2546,-.8577;3.6393,-2.9876,-1.1306;3.235,-1.4899,-1.4816;-2.8096,1.0051,1.3877;-2.2389,.4027,1.8992;-2.3056,1.8142,1.202;3.3296,-.5357,1.3881;3.3206,-1.2867,.7685;-4.1317,-3.1112,-.8298;3.6734,.2235,.8845;-3.7848,-1.5759,-.793;2.2166,.2022,-2.4437; 0.3417416 0.2182111 0.2001710 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= 2.12D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55991071206 -1147.55991071 1 1.143864427896e+03 -5.621523649202e+03 1.867368430658e+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. PT139.200S Tue Nov 5 13:36:26 2024 -19.27239 -19.26746 -19.26627 -19.26310 -19.25706 -19.25545 -19.25240 -19.25159 -19.25061 -19.25059 -19.24774 -19.23900 -19.23418 -19.22857 -19.22674 -1.18134 -1.16296 -1.15753 -1.15302 -1.14962 -1.14400 -1.14240 -1.14039 -1.13919 -1.13436 -1.12775 -1.12283 -1.11813 -1.11524 -1.11066 -0.69587 -0.68746 -0.68389 -0.68044 -0.67700 -0.67512 -0.67049 -0.66889 -0.66568 -0.66418 -0.66237 -0.65667 -0.65567 -0.65164 -0.64103 -0.63745 -0.57538 -0.56691 -0.55873 -0.55179 -0.54484 -0.54135 -0.53011 -0.52636 -0.51807 -0.51064 -0.50861 -0.49973 -0.49454 -0.48733 -0.47887 -0.46700 -0.46332 -0.46090 -0.45652 -0.45584 -0.45388 -0.45285 -0.44795 -0.44678 -0.44453 -0.43443 -0.43330 -0.42855 -0.42349 -0.12692 -0.10127 -0.09054 -0.08475 -0.06926 -0.06585 -0.05756 -0.05166 -0.04059 -0.02988 -0.02506 -0.01587 -0.00917 -0.00571 -0.00127 0.00258 0.01017 0.01403 0.01710 0.02282 0.02766 0.03097 0.03528 0.04309 0.04733 0.04897 0.05443 0.05455 0.06200 0.06518 0.07029 0.07298 0.07985 0.08003 0.08492 0.08790 0.10004 0.10105 0.10264 0.10515 0.10823 0.11408 0.11623 0.11729 0.12118 0.12444 0.12752 0.13031 0.13490 0.13657 0.13957 0.14415 0.14798 0.14963 0.15392 0.15669 0.15824 0.16000 0.16649 0.17113 0.17283 0.17761 0.17905 0.18360 0.18714 0.19041 0.19106 0.19634 0.20412 0.20814 0.21791 0.22172 0.22859 0.23847 0.24080 0.25091 0.26022 0.27016 0.27685 0.28915 0.30606 0.32472 0.32802 0.33368 0.34355 0.34780 0.35392 0.35673 0.36605 0.37427 0.39900 0.41087 0.41607 0.41788 0.42396 0.42480 0.43575 0.44269 0.44849 0.45521 0.45980 0.46281 0.46917 0.47359 0.48130 0.48272 0.48965 0.49627 0.49935 0.50531 0.51215 0.51551 0.53298 0.54107 0.55112 0.55231 0.56403 0.56898 0.57842 0.58946 0.60192 0.61066 0.79599 0.81936 0.83093 0.83304 0.84046 0.84832 0.85110 0.86109 0.86354 0.87159 0.87979 0.88813 0.88917 0.90038 0.90898 0.91370 0.91474 0.91877 0.92583 0.92824 0.93218 0.93481 0.93923 0.94531 0.94730 0.95527 0.96252 0.96445 0.96978 0.97346 0.98062 0.98403 0.98723 0.99325 0.99473 1.00115 1.00954 1.01404 1.01796 1.02842 1.04132 1.04903 1.05948 1.06253 1.08777 1.11305 1.12442 1.13590 1.14232 1.15108 1.15536 1.16508 1.17251 1.17556 1.19065 1.19786 1.20297 1.20526 1.21198 1.21500 1.22355 1.23296 1.24172 1.24342 1.25760 1.26261 1.26684 1.27671 1.28533 1.29142 1.29707 1.31016 1.32427 1.33113 1.33869 1.34648 1.34803 1.35696 1.36574 1.37611 1.38565 1.39282 1.39773 1.41388 1.42222 1.42911 1.43872 1.44878 1.45464 1.46061 1.47473 1.47565 1.47882 1.48552 1.49277 1.50195 1.51329 1.51874 1.52932 1.55314 1.56640 1.57772 1.59472 1.60593 1.61537 1.62127 1.62271 1.63977 1.64312 1.65886 1.67662 1.68494 1.69516 1.70664 1.70876 1.72268 1.73247 1.74198 1.75983 1.80448 1.86024 1.89527 1.90321 1.90662 1.91186 1.91531 1.92593 1.92953 1.93516 1.97508 2.03992 2.06780 2.08086 2.10482 2.10706 2.13198 2.14312 2.15800 2.16098 2.17762 2.17937 2.18769 2.20573 2.21188 2.21566 2.22053 2.23958 2.24773 2.26320 2.27250 2.29153 2.30262 2.31680 2.35460 2.39150 2.39695 2.42124 2.43416 2.44790 2.45460 2.47027 2.48821 2.50722 2.51138 2.53924 2.54632 2.55252 2.56565 2.56672 2.58875 2.60816 2.61833 2.62145 2.63567 2.66570 2.67322 2.68678 2.69322 2.71345 2.72300 2.73254 2.74305 2.75627 2.80041 2.94119 2.95534 2.95769 2.96039 2.96456 2.97084 2.97296 2.98102 2.99133 3.00351 3.00446 3.01315 3.02053 3.02255 3.02659 3.03204 3.03627 3.03762 3.04703 3.05475 3.06462 3.07266 3.07882 3.08799 3.10230 3.10789 3.12210 3.13184 3.16798 3.17073 3.17605 3.18145 3.18682 3.19219 3.19425 3.20273 3.20565 3.21405 3.21709 3.23481 3.23916 3.24213 3.24549 3.27934 3.54526 3.56464 3.56817 3.57955 3.59202 3.59659 3.59856 3.60587 3.62037 3.62976 3.63683 3.64819 3.65835 3.66004 3.66283 3.74401 3.76447 3.77118 3.77504 3.77964 3.78483 3.78915 3.79705 3.80026 3.80803 3.81947 3.82449 3.82545 3.84738 3.85546 3.86948 4.84405 4.86401 4.88797 4.89196 4.90015 4.90265 4.90841 4.91270 4.92305 4.92991 4.94163 4.96861 4.97238 4.98850 4.99888 5.22443 5.23759 5.25688 5.27002 5.28598 5.29105 5.31595 5.33368 5.34594 5.35164 5.36820 5.39501 5.39569 5.41337 5.52105 5.52404 5.53164 5.53951 5.55023 5.55382 5.55725 5.56465 5.57908 5.58314 5.60043 5.61246 5.62462 5.63215 5.64781 5.85193 49.75616 49.76823 49.77356 49.77796 49.78400 49.78739 49.79100 49.79757 49.81429 49.81548 49.82501 49.82938 49.83293 49.83904 49.84931 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 -0.712448 0.311529 0.373878 -0.820476 0.435749 -0.697362 0.330932 0.404576 0.361964 -0.765207 0.440438 -0.783991 0.417521 -0.587769 0.349588 0.410380 -0.690247 0.444974 0.437358 -0.698178 0.336260 0.348952 -0.718308 0.447502 0.550392 -0.728927 0.389535 0.323870 -0.722679 0.305575 0.425117 -0.727176 0.407237 0.308520 -0.767771 0.336412 0.406136 -0.683800 0.387540 0.340005 -0.652242 0.376581 0.325045 0.331092 0.390252 0.301671 1.00000 -3.3481 3.6093 0.8821 5.0015 -43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638 15.8972 -1.9295 -13.9676 -0.0191 11.2797 -2.6638 -92.8580 61.0234 71.3416 -4.4775 -3.3721 -56.3778 -35.3569 14.0644 -22.0148 36.9713 -2547.9363 -1422.3509 -1050.9193 198.3950 184.9947 -78.3559 51.2113 141.2564 -100.5049 -450.1849 -850.2774 -504.6290 43.2784 9.1720 -3.9584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF79 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5599107 RMSD=2.241e-09 Dipole=-0.4577082,-0.6645036,1.7947011 Quadrupole=-12.2934121,2.0982482,10.195164,-1.8348203,3.5968005,7.2805387 PG=C01 [X(H31O15)] 0 -0.5554496508 3.8731431606 1.7319847017 0 -2.9447632298 -2.2157915799 -1.539070004 0 -0.8678352679 -2.1440041433 -0.2449646046 0 1.693316992 -0.1111787764 0.1442620562 0 1.8506348584 0.0480552523 1.0953622378 0 -0.0164434821 -2.0432578217 2.8618159299 0 -0.0183577666 -2.6989543783 3.5677606509 0 1.0794798444 -0.8791407186 0.1016477592 0 0.7206739935 -1.4222661053 3.0421421591 0 -2.2565909209 -1.5850422782 -1.2983540637 0 -1.6879661873 -1.4616908217 -2.117947563 0 0.0313289683 -2.3115097598 0.1056166858 0 -0.0482652615 -2.4636168159 1.0672851547 0 2.9438333071 -0.9128466895 -2.3552111496 0 2.588599572 -1.8200011568 -2.346319536 0 -1.9171866626 1.9841287217 -0.3008685834 0 0.8524700012 1.8691827412 -1.3294596477 0 1.1899134323 1.1372244621 -0.729590913 0 0.9284025948 1.5590607833 -2.2729764957 0 1.3277052131 -3.2213718345 -2.1404939532 0 1.5293432973 -4.1468909878 -2.3143634543 0 0.9445970121 -3.1627528007 -1.2415051165 0 -1.2597974892 2.6830224556 -0.5107765322 0 -1.0769574523 3.2000264666 0.3170550294 0 -0.1623389717 2.2399857413 -0.9883092711 0 1.7640239238 0.0936480662 2.9597293718 0 1.1964024607 0.8345690512 3.2824297732 0 2.6105007782 0.1677840116 3.4147900928 0 -0.1700382661 1.8925468901 3.6477464133 0 -0.3537336477 2.0934568405 4.5725076634 0 -0.8970810853 1.2800220794 3.3361921481 0 -2.9506389995 0.6054891256 0.1220480357 0 -2.7849182676 -0.1778577807 -0.4578305579 0 -3.8937710954 0.7986247639 0.0679297166 0 1.2710434892 0.6599042829 -3.638978101 0 1.5687909526 1.0809737103 -4.4530027964 0 2.0142650676 0.0880062376 -3.2931841205 0 -1.8677566728 0.1370230244 2.7004020057 0 -2.3029546608 0.2538464421 1.8361009033 0 -1.4548283819 -0.7419280299 2.7147019921 0 -0.5855973091 -1.4596337896 -3.2887919886 0 -0.0968609096 -0.6691267877 -3.5788807838 0 -0.6300833238 4.7865027024 2.0222613463 0 0.0865772804 -2.1436311508 -3.1195751654 0 -0.3687004712 3.3126246297 2.5104340076 0 2.9236919412 -0.6315947081 -1.4273974069 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 geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5554,3.8731,1.732;-2.9448,-2.2158,-1.5391;-.8678,-2.144,-.245;1.6933,-.1112,.1443;1.8506,.0481,1.0954;-.0164,-2.0433,2.8618;-.0184,-2.699,3.5678;1.0795,-.8791,.1016;.7207,-1.4223,3.0421;-2.2566,-1.585,-1.2984;-1.688,-1.4617,-2.1179;.0313,-2.3115,.1056;-.0483,-2.4636,1.0673;2.9438,-.9128,-2.3552;2.5886,-1.82,-2.3463;-1.9172,1.9841,-.3009;.8525,1.8692,-1.3295;1.1899,1.1372,-.7296;.9284,1.5591,-2.273;1.3277,-3.2214,-2.1405;1.5293,-4.1469,-2.3144;.9446,-3.1628,-1.2415;-1.2598,2.683,-.5108;-1.077,3.2,.3171;-.1623,2.24,-.9883;1.764,.0936,2.9597;1.1964,.8346,3.2824;2.6105,.1678,3.4148;-.17,1.8925,3.6477;-.3537,2.0935,4.5725;-.8971,1.28,3.3362;-2.9506,.6055,.122;-2.7849,-.1779,-.4578;-3.8938,.7986,.0679;1.271,.6599,-3.639;1.5688,1.081,-4.453;2.0143,.088,-3.2932;-1.8678,.137,2.7004;-2.303,.2538,1.8361;-1.4548,-.7419,2.7147;-.5856,-1.4596,-3.2888;-.0969,-.6691,-3.5789;-.6301,4.7865,2.0223;.0866,-2.1436,-3.1196;-.3687,3.3126,2.5104;2.9237,-.6316,-1.4274; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF79 gas 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 1462.7788134241 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) -0.0479334879 0.000000 7.313258 0.000000 6.341291 2.448161 0.000000 4.842792 5.364214 3.292928 0.000000 4.563532 5.921240 3.740545 0.977085 0.000000 6.047383 5.288915 3.222903 3.747174 3.313598 0.000000 6.844780 5.905676 3.945435 4.620255 4.141491 0.963483 0.000000 5.283483 4.546771 2.347777 0.984062 1.562639 3.189788 4.065822 0.000000 5.602353 5.920525 3.721470 3.326063 2.688607 0.980556 1.566006 3.011683 0.000000 6.470597 0.964038 1.830494 4.455916 5.026548 4.747129 5.470792 3.686146 5.265977 0.000000 6.675704 1.575851 2.155512 4.286555 5.012623 5.284908 6.053568 3.595097 5.694702 1.005128 0.000000 6.421784 3.401659 0.979521 2.757744 3.139589 2.769635 3.484110 1.774913 3.144699 2.780911 2.936393 0.000000 6.391681 3.904383 1.579825 3.069046 3.148826 1.843381 2.511704 2.171366 2.361300 3.353333 3.719971 0.976872 0.000000 7.201101 6.085994 4.527439 2.907547 3.744980 6.103969 6.859034 3.084332 5.859468 5.349131 4.670235 4.061356 4.803230 0.000000 7.676555 5.605926 4.058031 3.150334 3.984896 5.827587 6.522663 3.025757 5.716892 4.962792 4.297622 3.576759 4.361192 0.974269 0.000000 3.091148 4.497598 4.259782 4.198118 4.460305 5.462164 6.364205 4.164174 5.453215 3.721445 3.902306 4.734390 5.014694 6.020158 6.241585 0.000000 3.920528 5.581212 4.499028 2.607817 3.192585 5.799051 6.753442 3.106909 5.473747 4.647461 4.262657 4.495765 5.032779 3.628451 4.202169 2.956723 0.000000 4.073193 5.384563 3.903288 1.604850 2.225600 4.946612 5.885866 2.183777 4.582265 4.428614 4.118748 3.732781 4.210452 3.149868 3.649016 3.248865 1.004726 0.000000 4.857624 5.457980 4.588245 3.036089 3.805175 6.343148 7.289805 3.406830 6.097700 4.580334 3.999295 4.630741 5.319132 3.190462 3.765593 3.488161 0.996075 1.621226 0.000000 8.299067 4.430224 3.094212 3.876478 4.629619 5.312042 5.888037 3.251901 5.519510 4.029138 3.491598 2.748355 3.571741 2.826174 1.896328 6.403966 5.176618 4.583339 4.798909 0.000000 9.221727 4.934354 3.747056 4.728499 5.415444 5.797203 6.252302 4.088726 6.063801 4.682803 4.195231 3.386588 4.093630 3.530084 2.556846 7.315882 6.133623 5.527078 5.737659 0.963055 0.000000 7.784318 4.014026 2.305613 3.434099 4.073223 4.360517 4.926604 2.652760 4.629154 3.569315 3.254559 1.836685 2.608655 3.209262 2.392977 5.963639 5.033547 4.337285 4.833189 0.978973 1.568911 0.000000 2.634857 5.281560 4.850204 4.117951 4.381498 5.937848 6.865953 4.305379 5.779178 4.453117 4.465980 5.195411 5.517788 5.831186 6.201339 0.982178 2.407125 2.904902 3.026030 6.649287 7.594732 6.290183 0.000000 1.651388 6.022041 5.377570 4.320690 4.371668 5.923895 6.818042 4.619115 5.658902 5.186325 5.294731 5.625837 5.804990 6.342199 6.762437 1.601943 2.864410 3.238723 3.663673 7.283976 8.227658 6.855709 0.992990 0.000000 3.197145 5.281967 4.502183 3.202210 3.632948 5.761157 6.720985 3.529741 5.516914 4.371826 4.160052 4.685114 5.134429 4.632179 5.088747 1.901980 1.133012 1.763974 1.817621 5.777040 6.738873 5.520779 1.276219 1.860694 0.000000 4.601293 6.909803 4.712094 2.823793 1.866935 2.783167 3.368266 3.095731 1.842109 6.092177 6.333886 4.114970 3.661330 5.536567 5.700538 5.268465 4.730814 3.876821 5.497900 6.098525 6.771507 5.378288 5.281360 4.970361 4.889238 0.000000 3.834814 7.049880 5.057221 3.315035 2.414516 3.151158 3.747378 3.614948 2.318914 6.225854 6.538843 4.620319 4.163423 6.155483 6.377129 4.884255 4.739012 4.023425 5.608855 6.773182 7.499993 6.042183 4.882429 4.422330 4.696870 0.987570 0.000000 5.156041 7.815569 5.553106 3.408137 2.443661 3.477833 3.892619 3.796971 2.497713 6.998193 7.193274 4.873362 4.416343 5.879778 6.094436 6.132306 5.337915 4.487068 6.092273 6.632731 7.253173 5.962281 6.059349 5.691028 5.600888 0.963898 1.569011 0.000000 2.782345 7.174999 5.651006 4.445381 3.741649 4.016446 4.594702 4.671013 3.485414 6.396189 6.840924 5.501029 5.064560 7.321334 7.571124 4.318851 5.081205 4.645542 6.030982 7.867600 8.655025 7.120621 4.371011 3.691275 4.649063 2.729469 1.766333 3.280316 0.000000 3.358056 7.914192 6.436491 5.353522 4.597113 4.489169 4.908075 5.556890 3.982044 7.184653 7.692948 6.285310 5.757327 8.240455 8.476004 5.119193 6.028138 5.604416 6.984991 8.725768 9.482453 7.944567 5.196953 4.456055 5.566039 3.329442 2.377398 3.719571 0.963998 0.000000 3.068301 6.338919 4.954745 4.339818 3.753532 3.470554 4.081425 4.362460 3.163220 5.615682 6.155496 4.919112 4.459065 7.207868 7.351942 3.842472 5.017604 4.572366 5.905339 7.430095 8.201689 6.639679 4.110857 3.582452 4.490288 2.937803 2.141026 3.680541 1.000422 1.576508 0.000000 4.359632 3.273984 3.468787 4.698982 4.930548 4.809542 5.602728 4.294927 5.110507 2.701420 3.299266 4.171485 4.328586 6.571679 6.531386 1.774128 4.262327 4.260541 4.657511 6.169942 6.970757 5.588541 2.752373 3.206296 3.417468 5.526524 5.219046 6.477655 4.671061 5.363260 3.873347 0.000000 5.116291 2.312532 2.754315 4.519021 4.894057 4.707889 5.496833 3.967164 5.107596 1.722143 2.368020 3.577875 3.878136 6.079380 5.927708 2.334905 4.263884 4.195543 4.483346 5.385908 6.149211 4.840767 3.242442 3.863636 3.606286 5.696166 5.555670 6.650354 5.289606 6.031072 4.481512 0.988613 0.000000 4.833853 3.545387 4.232405 5.661194 5.883636 5.560195 6.284959 5.248739 5.922111 3.198274 3.840919 5.008070 5.140899 7.453427 7.396413 2.334163 5.062173 5.156989 5.414006 6.949915 7.716451 6.388813 3.289935 3.709883 4.137239 6.392976 6.020313 7.342002 5.279956 5.873643 4.460206 0.964224 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4.249848 2.062709 2.824481 5.388371 6.154773 2.408397 5.045318 5.268875 4.736382 3.679404 4.290953 0.969715 1.539160 5.616510 3.248606 2.573255 3.081421 3.124520 3.884356 3.218406 5.415576 5.807722 4.238202 4.595399 5.226436 4.917710 6.457518 7.359775 6.398779 6.199913 5.808112 7.124558 3.048000 3.731345 2.196826 6.370830 6.225131 6.028317 4.057776 3.708642 7.340657 3.633034 6.473270 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.436,-2.4758,-.6395;1.6305,.676,3.589;1.0066,1.5658,1.3953;.3399,.397,-1.6102;-.5025,.7715,-1.9339;-1.4647,3.1912,.1154;-1.753,4.1085,.1763;.5895,.941,-.8291;-1.7314,2.8594,-.7679;1.2962,.3601,2.7418;2.0705,-.0861,2.2817;1.0079,2.0119,.5232;.246,2.6228,.5008;3.1402,-.0324,-2.2641;3.475,.6917,-1.7048;-1.1531,-2.1058,1.4116;.447,-2.1529,-1.0743;.3672,-1.1784,-1.3057;1.4111,-2.3634,-.9391;3.656,1.8103,-.1843;4.2899,2.5333,-.1294;2.7736,2.1687,.0425;-1.1456,-2.7147,.641;-2.0465,-2.7031,.2236;-.2644,-2.4325,-.238;-2.124,1.6769,-2.1247;-2.8858,1.1361,-1.8047;-2.3382,1.9644,-3.0195;-4.0282,.238,-.8005;-4.9511,.5165,-.8032;-3.6519,.4968,.0897;-1.1113,-.8637,2.6776;-.2096,-.4743,2.7899;-1.3865,-1.1854,3.5439;3.0765,-2.2546,-.8577;3.6393,-2.9876,-1.1306;3.235,-1.4899,-1.4816;-2.8096,1.0051,1.3877;-2.2389,.4027,1.8992;-2.3056,1.8142,1.202;3.3296,-.5357,1.3881;3.3206,-1.2867,.7685;-4.1317,-3.1112,-.8298;3.6734,.2235,.8845;-3.7848,-1.5759,-.793;2.2166,.2022,-2.4437; 0.3417416 0.2182111 0.2001710 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= 2.12D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55991071206 -1147.55991071 1 1.143864427896e+03 -5.621523649202e+03 1.867368430658e+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. PT13980.400S Tue Nov 5 14:09:46 2024 -19.27239 -19.26746 -19.26627 -19.26310 -19.25706 -19.25545 -19.25240 -19.25159 -19.25061 -19.25059 -19.24774 -19.23900 -19.23418 -19.22857 -19.22674 -1.18134 -1.16296 -1.15753 -1.15302 -1.14962 -1.14400 -1.14240 -1.14039 -1.13919 -1.13436 -1.12775 -1.12283 -1.11813 -1.11524 -1.11066 -0.69587 -0.68746 -0.68389 -0.68044 -0.67700 -0.67512 -0.67049 -0.66889 -0.66568 -0.66418 -0.66237 -0.65667 -0.65567 -0.65164 -0.64103 -0.63745 -0.57538 -0.56691 -0.55873 -0.55179 -0.54484 -0.54135 -0.53011 -0.52636 -0.51807 -0.51064 -0.50861 -0.49973 -0.49454 -0.48733 -0.47887 -0.46700 -0.46332 -0.46090 -0.45652 -0.45584 -0.45388 -0.45285 -0.44795 -0.44678 -0.44453 -0.43443 -0.43330 -0.42855 -0.42349 -0.12692 -0.10127 -0.09054 -0.08475 -0.06926 -0.06585 -0.05756 -0.05166 -0.04059 -0.02988 -0.02506 -0.01587 -0.00917 -0.00571 -0.00127 0.00258 0.01017 0.01403 0.01710 0.02282 0.02766 0.03097 0.03528 0.04309 0.04733 0.04897 0.05443 0.05455 0.06200 0.06518 0.07029 0.07298 0.07985 0.08003 0.08492 0.08790 0.10004 0.10105 0.10264 0.10515 0.10823 0.11408 0.11623 0.11729 0.12118 0.12444 0.12752 0.13031 0.13490 0.13657 0.13957 0.14415 0.14798 0.14963 0.15392 0.15669 0.15824 0.16000 0.16649 0.17113 0.17283 0.17761 0.17905 0.18360 0.18714 0.19041 0.19106 0.19634 0.20412 0.20814 0.21791 0.22172 0.22859 0.23847 0.24080 0.25091 0.26022 0.27016 0.27685 0.28915 0.30606 0.32472 0.32802 0.33368 0.34355 0.34780 0.35392 0.35673 0.36605 0.37427 0.39900 0.41087 0.41607 0.41788 0.42396 0.42480 0.43575 0.44269 0.44849 0.45521 0.45980 0.46281 0.46917 0.47359 0.48130 0.48272 0.48965 0.49627 0.49935 0.50531 0.51215 0.51551 0.53298 0.54107 0.55112 0.55231 0.56403 0.56898 0.57842 0.58946 0.60192 0.61066 0.79599 0.81936 0.83093 0.83304 0.84046 0.84832 0.85110 0.86109 0.86354 0.87159 0.87979 0.88813 0.88917 0.90038 0.90898 0.91370 0.91474 0.91877 0.92583 0.92824 0.93218 0.93481 0.93923 0.94531 0.94730 0.95527 0.96252 0.96445 0.96978 0.97346 0.98062 0.98403 0.98723 0.99325 0.99473 1.00115 1.00954 1.01404 1.01796 1.02842 1.04132 1.04903 1.05948 1.06253 1.08777 1.11305 1.12442 1.13590 1.14232 1.15108 1.15536 1.16508 1.17251 1.17556 1.19065 1.19786 1.20297 1.20526 1.21198 1.21500 1.22355 1.23296 1.24172 1.24342 1.25760 1.26261 1.26684 1.27671 1.28533 1.29142 1.29707 1.31016 1.32427 1.33113 1.33869 1.34648 1.34803 1.35696 1.36574 1.37611 1.38565 1.39282 1.39773 1.41388 1.42222 1.42911 1.43872 1.44878 1.45464 1.46061 1.47473 1.47565 1.47882 1.48552 1.49277 1.50195 1.51329 1.51874 1.52932 1.55314 1.56640 1.57772 1.59472 1.60593 1.61537 1.62127 1.62271 1.63977 1.64312 1.65886 1.67662 1.68494 1.69516 1.70664 1.70876 1.72268 1.73247 1.74198 1.75983 1.80448 1.86024 1.89527 1.90321 1.90662 1.91186 1.91531 1.92593 1.92953 1.93516 1.97508 2.03992 2.06780 2.08086 2.10482 2.10706 2.13198 2.14312 2.15800 2.16098 2.17762 2.17937 2.18769 2.20573 2.21188 2.21566 2.22053 2.23958 2.24773 2.26320 2.27250 2.29153 2.30262 2.31680 2.35460 2.39150 2.39695 2.42124 2.43416 2.44790 2.45460 2.47027 2.48821 2.50722 2.51138 2.53924 2.54632 2.55252 2.56565 2.56672 2.58875 2.60816 2.61833 2.62145 2.63567 2.66570 2.67322 2.68678 2.69322 2.71345 2.72300 2.73254 2.74305 2.75627 2.80041 2.94119 2.95534 2.95769 2.96039 2.96456 2.97084 2.97296 2.98102 2.99133 3.00351 3.00446 3.01315 3.02053 3.02255 3.02659 3.03204 3.03627 3.03762 3.04703 3.05475 3.06462 3.07266 3.07882 3.08799 3.10230 3.10789 3.12210 3.13184 3.16798 3.17073 3.17605 3.18145 3.18682 3.19219 3.19425 3.20273 3.20565 3.21405 3.21709 3.23481 3.23916 3.24213 3.24549 3.27934 3.54526 3.56464 3.56817 3.57955 3.59202 3.59659 3.59856 3.60587 3.62037 3.62976 3.63683 3.64819 3.65835 3.66004 3.66283 3.74401 3.76447 3.77118 3.77504 3.77964 3.78483 3.78915 3.79705 3.80026 3.80803 3.81947 3.82449 3.82545 3.84738 3.85546 3.86948 4.84405 4.86401 4.88797 4.89196 4.90015 4.90265 4.90841 4.91270 4.92305 4.92991 4.94163 4.96861 4.97238 4.98850 4.99888 5.22443 5.23759 5.25688 5.27002 5.28598 5.29105 5.31595 5.33368 5.34594 5.35164 5.36820 5.39501 5.39569 5.41337 5.52105 5.52404 5.53164 5.53951 5.55023 5.55382 5.55725 5.56465 5.57908 5.58314 5.60043 5.61246 5.62462 5.63215 5.64781 5.85193 49.75616 49.76823 49.77356 49.77796 49.78400 49.78739 49.79100 49.79757 49.81429 49.81548 49.82501 49.82938 49.83293 49.83904 49.84931 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 -0.712448 0.311529 0.373878 -0.820476 0.435749 -0.697362 0.330932 0.404576 0.361964 -0.765207 0.440438 -0.783991 0.417521 -0.587769 0.349588 0.410380 -0.690247 0.444974 0.437358 -0.698178 0.336260 0.348952 -0.718308 0.447502 0.550392 -0.728927 0.389535 0.323870 -0.722679 0.305575 0.425117 -0.727176 0.407237 0.308520 -0.767771 0.336412 0.406136 -0.683800 0.387540 0.340005 -0.652242 0.376581 0.325045 0.331092 0.390252 0.301671 1.00000 -3.3481 3.6093 0.8821 5.0015 -43.6307 -61.4574 -73.4955 -0.0191 11.2797 -2.6638 15.8972 -1.9295 -13.9676 -0.0191 11.2797 -2.6638 -92.8580 61.0234 71.3416 -4.4775 -3.3721 -56.3778 -35.3569 14.0644 -22.0148 36.9713 -2547.9363 -1422.3509 -1050.9193 198.3950 184.9947 -78.3559 51.2113 141.2564 -100.5049 -450.1849 -850.2774 -504.6290 43.2784 9.1720 -3.9584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF79 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5599107 RMSD=2.241e-09 Dipole=-0.4577082,-0.6645036,1.7947011 Quadrupole=-12.2934121,2.0982482,10.195164,-1.8348203,3.5968005,7.2805387 PG=C01 [X(H31O15)] 0 -0.5554496508 3.8731431606 1.7319847017 0 -2.9447632298 -2.2157915799 -1.539070004 0 -0.8678352679 -2.1440041433 -0.2449646046 0 1.693316992 -0.1111787764 0.1442620562 0 1.8506348584 0.0480552523 1.0953622378 0 -0.0164434821 -2.0432578217 2.8618159299 0 -0.0183577666 -2.6989543783 3.5677606509 0 1.0794798444 -0.8791407186 0.1016477592 0 0.7206739935 -1.4222661053 3.0421421591 0 -2.2565909209 -1.5850422782 -1.2983540637 0 -1.6879661873 -1.4616908217 -2.117947563 0 0.0313289683 -2.3115097598 0.1056166858 0 -0.0482652615 -2.4636168159 1.0672851547 0 2.9438333071 -0.9128466895 -2.3552111496 0 2.588599572 -1.8200011568 -2.346319536 0 -1.9171866626 1.9841287217 -0.3008685834 0 0.8524700012 1.8691827412 -1.3294596477 0 1.1899134323 1.1372244621 -0.729590913 0 0.9284025948 1.5590607833 -2.2729764957 0 1.3277052131 -3.2213718345 -2.1404939532 0 1.5293432973 -4.1468909878 -2.3143634543 0 0.9445970121 -3.1627528007 -1.2415051165 0 -1.2597974892 2.6830224556 -0.5107765322 0 -1.0769574523 3.2000264666 0.3170550294 0 -0.1623389717 2.2399857413 -0.9883092711 0 1.7640239238 0.0936480662 2.9597293718 0 1.1964024607 0.8345690512 3.2824297732 0 2.6105007782 0.1677840116 3.4147900928 0 -0.1700382661 1.8925468901 3.6477464133 0 -0.3537336477 2.0934568405 4.5725076634 0 -0.8970810853 1.2800220794 3.3361921481 0 -2.9506389995 0.6054891256 0.1220480357 0 -2.7849182676 -0.1778577807 -0.4578305579 0 -3.8937710954 0.7986247639 0.0679297166 0 1.2710434892 0.6599042829 -3.638978101 0 1.5687909526 1.0809737103 -4.4530027964 0 2.0142650676 0.0880062376 -3.2931841205 0 -1.8677566728 0.1370230244 2.7004020057 0 -2.3029546608 0.2538464421 1.8361009033 0 -1.4548283819 -0.7419280299 2.7147019921 0 -0.5855973091 -1.4596337896 -3.2887919886 0 -0.0968609096 -0.6691267877 -3.5788807838 0 -0.6300833238 4.7865027024 2.0222613463 0 0.0865772804 -2.1436311508 -3.1195751654 0 -0.3687004712 3.3126246297 2.5104340076 0 2.9236919412 -0.6315947081 -1.4273974069 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 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:-.5554,3.8731,1.732;-2.9448,-2.2158,-1.5391;-.8678,-2.144,-.245;1.6933,-.1112,.1443;1.8506,.0481,1.0954;-.0164,-2.0433,2.8618;-.0184,-2.699,3.5678;1.0795,-.8791,.1016;.7207,-1.4223,3.0421;-2.2566,-1.585,-1.2984;-1.688,-1.4617,-2.1179;.0313,-2.3115,.1056;-.0483,-2.4636,1.0673;2.9438,-.9128,-2.3552;2.5886,-1.82,-2.3463;-1.9172,1.9841,-.3009;.8525,1.8692,-1.3295;1.1899,1.1372,-.7296;.9284,1.5591,-2.273;1.3277,-3.2214,-2.1405;1.5293,-4.1469,-2.3144;.9446,-3.1628,-1.2415;-1.2598,2.683,-.5108;-1.077,3.2,.3171;-.1623,2.24,-.9883;1.764,.0936,2.9597;1.1964,.8346,3.2824;2.6105,.1678,3.4148;-.17,1.8925,3.6477;-.3537,2.0935,4.5725;-.8971,1.28,3.3362;-2.9506,.6055,.122;-2.7849,-.1779,-.4578;-3.8938,.7986,.0679;1.271,.6599,-3.639;1.5688,1.081,-4.453;2.0143,.088,-3.2932;-1.8678,.137,2.7004;-2.303,.2538,1.8361;-1.4548,-.7419,2.7147;-.5856,-1.4596,-3.2888;-.0969,-.6691,-3.5789;-.6301,4.7865,2.0223;.0866,-2.1436,-3.1196;-.3687,3.3126,2.5104;2.9237,-.6316,-1.4274; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF79/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF79 gas 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 1462.7788134241 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) -0.0479334879 0.000000 7.313258 0.000000 6.341291 2.448161 0.000000 4.842792 5.364214 3.292928 0.000000 4.563532 5.921240 3.740545 0.977085 0.000000 6.047383 5.288915 3.222903 3.747174 3.313598 0.000000 6.844780 5.905676 3.945435 4.620255 4.141491 0.963483 0.000000 5.283483 4.546771 2.347777 0.984062 1.562639 3.189788 4.065822 0.000000 5.602353 5.920525 3.721470 3.326063 2.688607 0.980556 1.566006 3.011683 0.000000 6.470597 0.964038 1.830494 4.455916 5.026548 4.747129 5.470792 3.686146 5.265977 0.000000 6.675704 1.575851 2.155512 4.286555 5.012623 5.284908 6.053568 3.595097 5.694702 1.005128 0.000000 6.421784 3.401659 0.979521 2.757744 3.139589 2.769635 3.484110 1.774913 3.144699 2.780911 2.936393 0.000000 6.391681 3.904383 1.579825 3.069046 3.148826 1.843381 2.511704 2.171366 2.361300 3.353333 3.719971 0.976872 0.000000 7.201101 6.085994 4.527439 2.907547 3.744980 6.103969 6.859034 3.084332 5.859468 5.349131 4.670235 4.061356 4.803230 0.000000 7.676555 5.605926 4.058031 3.150334 3.984896 5.827587 6.522663 3.025757 5.716892 4.962792 4.297622 3.576759 4.361192 0.974269 0.000000 3.091148 4.497598 4.259782 4.198118 4.460305 5.462164 6.364205 4.164174 5.453215 3.721445 3.902306 4.734390 5.014694 6.020158 6.241585 0.000000 3.920528 5.581212 4.499028 2.607817 3.192585 5.799051 6.753442 3.106909 5.473747 4.647461 4.262657 4.495765 5.032779 3.628451 4.202169 2.956723 0.000000 4.073193 5.384563 3.903288 1.604850 2.225600 4.946612 5.885866 2.183777 4.582265 4.428614 4.118748 3.732781 4.210452 3.149868 3.649016 3.248865 1.004726 0.000000 4.857624 5.457980 4.588245 3.036089 3.805175 6.343148 7.289805 3.406830 6.097700 4.580334 3.999295 4.630741 5.319132 3.190462 3.765593 3.488161 0.996075 1.621226 0.000000 8.299067 4.430224 3.094212 3.876478 4.629619 5.312042 5.888037 3.251901 5.519510 4.029138 3.491598 2.748355 3.571741 2.826174 1.896328 6.403966 5.176618 4.583339 4.798909 0.000000 9.221727 4.934354 3.747056 4.728499 5.415444 5.797203 6.252302 4.088726 6.063801 4.682803 4.195231 3.386588 4.093630 3.530084 2.556846 7.315882 6.133623 5.527078 5.737659 0.963055 0.000000 7.784318 4.014026 2.305613 3.434099 4.073223 4.360517 4.926604 2.652760 4.629154 3.569315 3.254559 1.836685 2.608655 3.209262 2.392977 5.963639 5.033547 4.337285 4.833189 0.978973 1.568911 0.000000 2.634857 5.281560 4.850204 4.117951 4.381498 5.937848 6.865953 4.305379 5.779178 4.453117 4.465980 5.195411 5.517788 5.831186 6.201339 0.982178 2.407125 2.904902 3.026030 6.649287 7.594732 6.290183 0.000000 1.651388 6.022041 5.377570 4.320690 4.371668 5.923895 6.818042 4.619115 5.658902 5.186325 5.294731 5.625837 5.804990 6.342199 6.762437 1.601943 2.864410 3.238723 3.663673 7.283976 8.227658 6.855709 0.992990 0.000000 3.197145 5.281967 4.502183 3.202210 3.632948 5.761157 6.720985 3.529741 5.516914 4.371826 4.160052 4.685114 5.134429 4.632179 5.088747 1.901980 1.133012 1.763974 1.817621 5.777040 6.738873 5.520779 1.276219 1.860694 0.000000 4.601293 6.909803 4.712094 2.823793 1.866935 2.783167 3.368266 3.095731 1.842109 6.092177 6.333886 4.114970 3.661330 5.536567 5.700538 5.268465 4.730814 3.876821 5.497900 6.098525 6.771507 5.378288 5.281360 4.970361 4.889238 0.000000 3.834814 7.049880 5.057221 3.315035 2.414516 3.151158 3.747378 3.614948 2.318914 6.225854 6.538843 4.620319 4.163423 6.155483 6.377129 4.884255 4.739012 4.023425 5.608855 6.773182 7.499993 6.042183 4.882429 4.422330 4.696870 0.987570 0.000000 5.156041 7.815569 5.553106 3.408137 2.443661 3.477833 3.892619 3.796971 2.497713 6.998193 7.193274 4.873362 4.416343 5.879778 6.094436 6.132306 5.337915 4.487068 6.092273 6.632731 7.253173 5.962281 6.059349 5.691028 5.600888 0.963898 1.569011 0.000000 2.782345 7.174999 5.651006 4.445381 3.741649 4.016446 4.594702 4.671013 3.485414 6.396189 6.840924 5.501029 5.064560 7.321334 7.571124 4.318851 5.081205 4.645542 6.030982 7.867600 8.655025 7.120621 4.371011 3.691275 4.649063 2.729469 1.766333 3.280316 0.000000 3.358056 7.914192 6.436491 5.353522 4.597113 4.489169 4.908075 5.556890 3.982044 7.184653 7.692948 6.285310 5.757327 8.240455 8.476004 5.119193 6.028138 5.604416 6.984991 8.725768 9.482453 7.944567 5.196953 4.456055 5.566039 3.329442 2.377398 3.719571 0.963998 0.000000 3.068301 6.338919 4.954745 4.339818 3.753532 3.470554 4.081425 4.362460 3.163220 5.615682 6.155496 4.919112 4.459065 7.207868 7.351942 3.842472 5.017604 4.572366 5.905339 7.430095 8.201689 6.639679 4.110857 3.582452 4.490288 2.937803 2.141026 3.680541 1.000422 1.576508 0.000000 4.359632 3.273984 3.468787 4.698982 4.930548 4.809542 5.602728 4.294927 5.110507 2.701420 3.299266 4.171485 4.328586 6.571679 6.531386 1.774128 4.262327 4.260541 4.657511 6.169942 6.970757 5.588541 2.752373 3.206296 3.417468 5.526524 5.219046 6.477655 4.671061 5.363260 3.873347 0.000000 5.116291 2.312532 2.754315 4.519021 4.894057 4.707889 5.496833 3.967164 5.107596 1.722143 2.368020 3.577875 3.878136 6.079380 5.927708 2.334905 4.263884 4.195543 4.483346 5.385908 6.149211 4.840767 3.242442 3.863636 3.606286 5.696166 5.555670 6.650354 5.289606 6.031072 4.481512 0.988613 0.000000 4.833853 3.545387 4.232405 5.661194 5.883636 5.560195 6.284959 5.248739 5.922111 3.198274 3.840919 5.008070 5.140899 7.453427 7.396413 2.334163 5.062173 5.156989 5.414006 6.949915 7.716451 6.388813 3.289935 3.709883 4.137239 6.392976 6.020313 7.342002 5.279956 5.873643 4.460206 0.964224 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4.249848 2.062709 2.824481 5.388371 6.154773 2.408397 5.045318 5.268875 4.736382 3.679404 4.290953 0.969715 1.539160 5.616510 3.248606 2.573255 3.081421 3.124520 3.884356 3.218406 5.415576 5.807722 4.238202 4.595399 5.226436 4.917710 6.457518 7.359775 6.398779 6.199913 5.808112 7.124558 3.048000 3.731345 2.196826 6.370830 6.225131 6.028317 4.057776 3.708642 7.340657 3.633034 6.473270 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.436,-2.4758,-.6395;1.6305,.676,3.589;1.0066,1.5658,1.3953;.3399,.397,-1.6102;-.5025,.7715,-1.9339;-1.4647,3.1912,.1154;-1.753,4.1085,.1763;.5895,.941,-.8291;-1.7314,2.8594,-.7679;1.2962,.3601,2.7418;2.0705,-.0861,2.2817;1.0079,2.0119,.5232;.246,2.6228,.5008;3.1402,-.0324,-2.2641;3.475,.6917,-1.7048;-1.1531,-2.1058,1.4116;.447,-2.1529,-1.0743;.3672,-1.1784,-1.3057;1.4111,-2.3634,-.9391;3.656,1.8103,-.1843;4.2899,2.5333,-.1294;2.7736,2.1687,.0425;-1.1456,-2.7147,.641;-2.0465,-2.7031,.2236;-.2644,-2.4325,-.238;-2.124,1.6769,-2.1247;-2.8858,1.1361,-1.8047;-2.3382,1.9644,-3.0195;-4.0282,.238,-.8005;-4.9511,.5165,-.8032;-3.6519,.4968,.0897;-1.1113,-.8637,2.6776;-.2096,-.4743,2.7899;-1.3865,-1.1854,3.5439;3.0765,-2.2546,-.8577;3.6393,-2.9876,-1.1306;3.235,-1.4899,-1.4816;-2.8096,1.0051,1.3877;-2.2389,.4027,1.8992;-2.3056,1.8142,1.202;3.3296,-.5357,1.3881;3.3206,-1.2867,.7685;-4.1317,-3.1112,-.8298;3.6734,.2235,.8845;-3.7848,-1.5759,-.793;2.2166,.2022,-2.4437; 0.3417416 0.2182111 0.2001710 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= 1.22D-04 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= 934 934 934 934 934 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57264606529 -1147.60255923617 -0.029913170880 -1147.60270286645 -0.000143630285 -1147.60277302778 -0.000070161322 -1147.60278650328 -0.000013475501 -1147.60278688692 -0.000000383642 -1147.60278694417 -0.000000057255 -1147.60278695046 -0.000000006283 -1147.60278695057 -0.000000000116 -1147.60278695047 0.000000000099 -1147.60278695 10 1.143747632259e+03 -5.621637413928e+03 1.867556114783e+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. 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3.22558 3.23097 3.23176 3.24082 3.25423 3.25930 3.26504 3.27329 3.28008 3.28261 3.28777 3.29760 3.30468 3.30715 3.31581 3.31996 3.32075 3.32542 3.33395 3.33688 3.34248 3.35341 3.35603 3.36048 3.36372 3.36544 3.36978 3.37907 3.38287 3.38929 3.39463 3.39817 3.41254 3.41559 3.42053 3.43509 3.44041 3.44954 3.45198 3.45269 3.46327 3.48014 3.48213 3.49186 3.49873 3.51854 3.52348 3.53900 3.55005 3.66691 3.68039 3.69221 3.70728 3.71837 3.72313 3.73494 3.74670 3.76917 3.78287 3.79967 3.83600 3.85491 3.86196 3.87873 3.88362 3.89682 3.90737 3.91578 3.92056 3.92782 3.93906 3.94949 3.95720 3.97950 3.99120 3.99709 4.00771 4.01800 4.03052 4.03296 4.04063 4.04544 4.05479 4.05824 4.07558 4.07935 4.08234 4.09360 4.11505 4.12943 4.14346 4.16070 4.16693 4.17656 4.20047 4.21019 4.21465 4.22165 4.24434 4.24899 4.25667 4.26088 4.26898 4.27211 4.28500 4.29068 4.29693 4.31895 4.33269 4.34029 4.36795 4.38395 4.50338 4.50769 4.51632 4.52685 4.52962 4.53861 4.54484 4.55720 4.56180 4.58742 4.63858 4.64890 4.65383 4.66934 4.68870 4.70115 4.70916 4.71571 4.72361 4.73606 4.74483 4.75220 4.75549 4.76403 4.77152 4.78177 4.78862 4.79137 4.80424 4.81077 4.93233 4.96834 4.99380 5.00676 5.01900 5.02218 5.02801 5.03333 5.03922 5.04585 5.05336 5.06054 5.06643 5.07676 5.08076 5.08712 5.09286 5.09716 5.10446 5.10704 5.11544 5.11771 5.12619 5.13103 5.13926 5.14325 5.14841 5.15424 5.15688 5.16612 5.16927 5.17597 5.18587 5.18833 5.19329 5.19541 5.20853 5.21000 5.22079 5.22160 5.23089 5.23620 5.24066 5.24831 5.25394 5.25790 5.26134 5.26371 5.26807 5.27940 5.29406 5.30114 5.30660 5.31816 5.32222 5.32450 5.34173 5.34865 5.34936 5.35557 5.36430 5.36628 5.37096 5.37508 5.38515 5.39942 5.40259 5.41272 5.42054 5.42564 5.43390 5.43548 5.43963 5.44589 5.44677 5.44936 5.45417 5.45808 5.46234 5.46655 5.47468 5.47514 5.48104 5.48641 5.48941 5.49819 5.50101 5.51002 5.52592 5.52910 5.54050 5.54927 5.55511 5.56273 5.58135 5.59709 5.60817 5.61607 5.63179 5.63718 5.63956 5.65270 5.65569 5.66615 5.66898 5.68087 5.68568 5.69889 5.70529 5.70912 5.72635 5.73021 5.74054 5.76633 5.78101 5.80028 5.80838 5.82208 5.82611 6.57809 6.74373 6.78010 6.78237 6.80318 6.81911 6.83898 6.84547 6.85304 6.86451 6.88118 6.88835 6.88988 6.89542 6.90215 6.91214 6.91749 6.92352 6.93202 6.93946 6.94870 6.95623 6.96630 6.97807 6.98579 6.98838 6.99721 7.02865 7.03514 7.05455 7.07797 14.23403 14.23449 14.24429 14.24735 14.24881 14.25329 14.25783 14.25973 14.26619 14.26950 14.27791 14.27957 14.28408 14.28794 14.28873 14.29224 14.29850 14.30519 14.30722 14.31241 14.31423 14.31922 14.32178 14.32413 14.32617 14.33210 14.33447 14.34039 14.34467 14.34539 14.35374 14.35812 14.36519 14.36685 14.36980 14.37484 14.38799 14.39103 14.40334 14.40418 14.40776 14.41811 14.42878 14.43451 14.46690 14.53877 14.54710 14.55080 14.55600 14.56086 14.56208 14.56511 14.57429 14.57915 14.58920 14.59518 14.59620 14.60625 14.60751 14.69093 14.84462 14.88924 14.90769 14.90806 14.90957 14.91615 14.92311 14.92649 14.93444 14.94863 14.96051 14.96426 14.97265 14.98003 14.99015 49.87391 49.88234 49.89626 49.89950 49.90308 49.90672 49.92745 49.93535 49.93841 49.95301 49.95790 49.97040 49.97587 49.99553 50.01375 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 -0.640988 0.267364 0.392400 -0.887491 0.422279 -0.646344 0.285624 0.490011 0.370681 -0.831245 0.541703 -0.784054 0.393200 -0.585238 0.330161 0.452225 -0.845118 0.548463 0.460785 -0.641097 0.289180 0.356628 -0.837115 0.468738 0.678684 -0.705867 0.437665 0.284125 -0.798344 0.266950 0.531290 -0.754964 0.477215 0.274814 -0.758484 0.290387 0.466772 -0.706454 0.391716 0.326415 -0.656801 0.347408 0.252450 0.314571 0.398880 0.270822 1.00000 -3.1655 3.2874 0.8099 4.6351 -43.3792 -61.0353 -72.8977 -0.1384 10.7560 -2.4764 15.7249 -1.9313 -13.7936 -0.1384 10.7560 -2.4764 -87.3930 56.5382 68.8655 -4.5078 -3.6335 -55.1544 -33.6837 13.2348 -21.2677 35.7708 -2542.9731 -1414.9425 -1048.9912 191.5807 176.0074 -76.9608 51.8879 135.0609 -98.5061 -455.9397 -839.6022 -503.2740 42.5593 8.4544 -5.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF79 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.602787 RMSD=1.040e-09 Dipole=-0.4304656,-0.5842852,1.6729388 Quadrupole=-12.0426691,1.9732948,10.0693743,-1.810896,3.2655363,7.0857057 PG=C01 [X(H31O15)] 0 -0.5554496508 3.8731431606 1.7319847017 0 -2.9447632298 -2.2157915799 -1.539070004 0 -0.8678352679 -2.1440041433 -0.2449646046 0 1.693316992 -0.1111787764 0.1442620562 0 1.8506348584 0.0480552523 1.0953622378 0 -0.0164434821 -2.0432578217 2.8618159299 0 -0.0183577666 -2.6989543783 3.5677606509 0 1.0794798444 -0.8791407186 0.1016477592 0 0.7206739935 -1.4222661053 3.0421421591 0 -2.2565909209 -1.5850422782 -1.2983540637 0 -1.6879661873 -1.4616908217 -2.117947563 0 0.0313289683 -2.3115097598 0.1056166858 0 -0.0482652615 -2.4636168159 1.0672851547 0 2.9438333071 -0.9128466895 -2.3552111496 0 2.588599572 -1.8200011568 -2.346319536 0 -1.9171866626 1.9841287217 -0.3008685834 0 0.8524700012 1.8691827412 -1.3294596477 0 1.1899134323 1.1372244621 -0.729590913 0 0.9284025948 1.5590607833 -2.2729764957 0 1.3277052131 -3.2213718345 -2.1404939532 0 1.5293432973 -4.1468909878 -2.3143634543 0 0.9445970121 -3.1627528007 -1.2415051165 0 -1.2597974892 2.6830224556 -0.5107765322 0 -1.0769574523 3.2000264666 0.3170550294 0 -0.1623389717 2.2399857413 -0.9883092711 0 1.7640239238 0.0936480662 2.9597293718 0 1.1964024607 0.8345690512 3.2824297732 0 2.6105007782 0.1677840116 3.4147900928 0 -0.1700382661 1.8925468901 3.6477464133 0 -0.3537336477 2.0934568405 4.5725076634 0 -0.8970810853 1.2800220794 3.3361921481 0 -2.9506389995 0.6054891256 0.1220480357 0 -2.7849182676 -0.1778577807 -0.4578305579 0 -3.8937710954 0.7986247639 0.0679297166 0 1.2710434892 0.6599042829 -3.638978101 0 1.5687909526 1.0809737103 -4.4530027964 0 2.0142650676 0.0880062376 -3.2931841205 0 -1.8677566728 0.1370230244 2.7004020057 0 -2.3029546608 0.2538464421 1.8361009033 0 -1.4548283819 -0.7419280299 2.7147019921 0 -0.5855973091 -1.4596337896 -3.2887919886 0 -0.0968609096 -0.6691267877 -3.5788807838 0 -0.6300833238 4.7865027024 2.0222613463 0 0.0865772804 -2.1436311508 -3.1195751654 0 -0.3687004712 3.3126246297 2.5104340076 0 2.9236919412 -0.6315947081 -1.4273974069