Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF6 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.926,-3.2666,-.2603;-1.0236,-3.2174,1.2645;2.7021,-1.614,.1225;-2.1607,2.2111,1.3004;-2.1086,1.2596,1.0846;-.4267,-.1759,-1.8875;-.8133,-.2004,-.9749;-1.3813,2.3623,1.8612;-1.0134,.4248,-2.4009;-1.7975,-3.0713,.6534;-2.5135,-3.6254,.9676;2.8712,-.7136,.4471;2.6781,-.1196,-.2972;1.1531,3.2489,-.0631;1.5039,2.517,-.602;.2911,3.4649,-.453;-1.5969,3.4726,-.8921;-1.872,2.9888,-.0535;-2.0712,4.3062,-.8825;.8037,-.3784,2.0663;1.6193,-.4615,1.5046;.8017,.5335,2.4065;.3793,-3.2587,2.1123;.5367,-2.3576,2.4316;1.0409,-3.3872,1.4096;-1.9243,1.7749,-3.0122;-1.8764,2.426,-2.2811;-1.5379,2.2088,-3.7743;.4953,2.3969,2.3378;.8588,2.9922,2.9949;.8197,2.7213,1.453;-.2193,-2.9929,-1.7482;-.3142,-2.0577,-2.0021;-.915,-3.1441,-1.0884;1.8905,.9934,-1.5593;2.342,1.0659,-2.4015;1.0176,.5405,-1.7328;-1.3876,-.3398,.5874;-1.7801,-1.2303,.6569;1.1517,-3.1719,-.8826;-.5619,-.3755,1.1427;2.4415,-4.0118,-.5725; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520702/Gau-2669050.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520702/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF6/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 14H2O CONF6 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 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 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 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 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 (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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 25 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8655 1.8937 0.9978 0.9585 0.9969 1.6397 0.972 0.977 0.972 1.5878 1.8235 0.9914 0.9842 1.8886 1.6196 1.6703 1.9365 1.7396 0.9583 1.954 1.8411 0.9716 1.6581 0.9742 0.9704 1.6395 1.8404 1.9384 1.0065 0.9591 1.7615 0.9937 0.9733 1.6486 1.8896 0.9689 0.9737 0.9801 0.9584 0.9583 0.9967 0.9738 0.9706 1.6312 0.9584 0.9986 0.9757 0.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 25 25 40 1 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 14 16 16 16 18 18 19 21 21 22 20 2 2 24 1 9 9 27 8 8 8 22 22 30 33 33 34 6 10 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 3 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 33 34 35 35 35 38 38 38 38 38 38 39 25 40 42 40 42 42 12 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 17 18 19 27 19 27 27 22 41 41 29 24 25 25 23 27 28 28 22 30 31 30 31 31 34 40 40 32 32 36 37 37 7 39 41 39 41 41 38 94.0108 111.5143 122.1296 101.1499 119.2801 106.7378 164.0682 103.6599 106.2008 105.6578 159.3026 105.2412 93.118 105.7119 127.7353 108.1475 113.1612 157.1941 107.1164 100.9703 97.9389 127.4554 125.7773 91.9858 106.0165 102.854 104.2109 105.3587 110.0579 105.2243 163.1475 94.3363 118.8705 109.3165 105.9212 109.1508 116.4733 106.1188 111.3045 101.1007 155.7119 106.6258 102.2158 104.4912 160.999 103.1713 114.8111 105.8295 98.5405 123.1901 95.8968 121.7424 107.4886 106.4455 104.8897 109.0011 102.979 161.2612 157.4973 119.5705 106.3979 107.0602 108.5305 128.4637 101.9685 106.3213 103.858 105.1414 156.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 10 6 6 14 4 12 17 14 6 1 20 10 6 6 14 4 12 17 14 6 1 20 2 7 9 15 18 21 27 31 37 40 41 2 7 9 15 18 21 27 31 37 40 41 23 38 26 35 17 20 26 29 35 32 38 23 38 26 35 17 20 26 29 35 32 38 4 1 4 5 1 6 1 1 1 2 1 4 1 4 5 1 6 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6473 168.6387 170.2228 176.7393 174.7653 172.5463 180.4472 179.221 173.5398 181.5638 188.2043 180.2209 171.3341 178.7823 184.4598 175.5653 182.571 187.3079 184.6459 178.9201 181.2621 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 25 40 42 3 40 42 3 3 25 25 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 1 1 8 18 5 18 4 4 4 7 9 37 4 4 4 2 11 39 2 11 34 3 3 13 13 15 15 15 16 16 16 16 16 31 31 15 31 14 14 14 16 16 18 18 19 19 21 41 21 21 21 22 22 22 20 20 20 2 24 34 40 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 23 23 32 32 32 32 38 38 38 3 3 3 25 25 25 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 12 12 5 5 8 8 38 38 38 33 33 33 29 29 29 34 34 34 39 39 39 20 20 20 20 29 29 29 29 29 29 35 35 35 35 16 16 17 17 17 26 26 26 26 26 26 22 22 38 38 38 38 38 38 29 29 29 25 25 33 33 34 34 39 39 39 12 12 12 23 23 23 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 15 36 15 36 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 13 21 38 38 29 29 7 39 41 32 32 32 22 30 31 32 32 32 38 38 38 22 41 22 41 8 22 30 8 22 30 36 37 36 37 17 17 18 19 27 9 28 9 28 9 28 29 29 5 7 39 5 7 39 8 30 31 1 1 6 6 10 10 10 10 10 -36.0484 67.6028 -164.5825 81.4211 -31.4418 -147.996 5.4505 -104.527 102.6158 -7.3616 -132.7657 117.2568 -89.352 149.7605 21.6849 19.5015 -101.386 130.5384 45.8777 157.8983 152.0985 -95.8808 -62.9915 49.0291 -50.311 -179.754 61.4053 -68.0377 -150.0737 80.4832 -34.7866 107.2564 -142.7958 -165.2276 -23.1845 86.7633 80.4467 -137.5103 -27.5625 -120.537 131.5419 103.5627 -4.3584 11.1324 -96.7887 -97.9122 11.2033 -44.6691 66.4215 58.3473 -53.141 -62.7135 167.1357 46.5116 -30.173 -142.2007 78.3859 -68.6901 154.0916 40.0341 -38.8271 -160.5732 59.6546 48.7431 166.5682 -52.6239 -174.7647 -65.6327 -65.2042 43.9277 -101.7881 -2.3456 132.1817 10.1206 109.5631 -115.9096 86.0701 -34.0976 -164.0196 75.8127 84.8681 -31.4503 20.1606 131.0126 -91.8762 47.866 -71.2973 -52.7105 -171.8739 -173.8005 67.0361 81.5483 -34.6899 -121.9113 -9.5472 102.3887 -9.8828 102.4813 -145.5828 54.5164 -167.4254 -44.4723 35.9138 -75.0834 56.3275 -53.3879 -76.7468 37.2706 -165.7285 63.3103 -46.4318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1304.5216683197 42 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= 476 RedAO= T EigKep= 1.37D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00085 0.00238 0.00354 0.00462 0.00523 0.00576 0.00625 0.00645 0.00683 0.00743 0.00777 0.00904 0.00933 0.01036 0.01212 0.01410 0.01543 0.01798 0.02008 0.02072 0.02117 0.02345 0.02497 0.02628 0.02766 0.03019 0.03101 0.03316 0.03452 0.03634 0.03807 0.04006 0.04136 0.04314 0.04494 0.04552 0.04744 0.04850 0.04916 0.04944 0.05052 0.05084 0.05185 0.05200 0.05273 0.05354 0.05532 0.05707 0.05716 0.05763 0.05932 0.06040 0.06143 0.06316 0.06389 0.06679 0.06814 0.06884 0.06968 0.07095 0.07198 0.07295 0.07671 0.07707 0.08023 0.08114 0.08187 0.08229 0.08336 0.08535 0.08688 0.09058 0.09189 0.09577 0.09765 0.10100 0.10452 0.11047 0.11243 0.11420 0.11970 0.12566 0.13197 0.13377 0.14206 0.14854 0.15575 0.16381 0.18670 0.20375 0.23596 0.38952 0.40875 0.42824 0.44654 0.45308 0.45798 0.47044 0.47352 0.47652 0.48433 0.49188 0.49386 0.49493 0.49687 0.50377 0.51536 0.51656 0.51794 0.52105 0.52839 0.53300 0.53773 0.55678 0.55795 0.55834 0.55879 0.55901 0.56233 -3.34269195e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 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0.14853 -1.81925 1.77718 -0.19060 -2.25227 2.06314 -1.50282 2.66221 0.36039 0.43427 -1.68389 2.29748 0.88091 -3.06725 2.68000 -1.26816 -1.04150 1.29352 -0.82814 -3.06255 1.12687 -1.10754 -2.54178 1.50699 -0.62218 1.87281 -2.47923 -2.93963 -0.44464 1.48651 1.40601 -2.38219 -0.45105 -2.15474 2.21014 1.74348 -0.17483 0.18251 -1.73580 -1.77751 0.21025 -0.77449 1.23521 1.14379 -0.87593 -1.13814 2.86942 0.76999 -0.52050 -2.47737 1.39349 -1.29211 2.55445 0.55044 -0.53388 -2.67196 1.15736 0.82844 2.90098 -0.93136 -3.09981 -1.15834 -1.15315 0.78832 -1.78194 -0.08872 2.25756 0.25074 1.94396 -1.99294 1.41897 -0.64504 -2.83424 1.38493 1.78911 -0.38755 0.10058 2.03795 -1.83445 0.73249 -1.84976 -0.97135 2.72958 -3.10341 0.59752 1.39317 -0.63014 -2.09460 -0.17999 1.80574 -0.13130 1.78332 -2.51414 0.93545 -2.87924 -0.75501 0.61084 -1.40627 1.00138 -1.00009 -1.50274 0.58918 -2.84819 1.16320 -0.78282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001534 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.653842e-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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 25 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8653 1.9057 0.997 0.9617 0.9973 1.672 0.9748 0.9786 0.9745 1.6296 1.8342 0.9891 0.9805 1.8886 1.6774 1.7222 1.923 1.7813 0.9615 1.9204 1.8676 0.9739 1.6952 0.9762 0.974 1.677 1.8573 1.9134 1.0042 0.9622 1.7953 0.9924 0.975 1.7045 1.8868 0.974 0.9752 0.9808 0.9603 0.9618 0.9961 0.9759 0.9741 1.67 0.9619 0.9958 0.9761 0.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 25 25 40 1 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 14 16 16 16 18 18 19 21 21 22 20 2 2 24 1 9 9 27 8 8 8 22 22 30 33 33 34 6 10 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 3 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 33 34 35 35 35 38 38 38 38 38 38 39 25 40 42 40 42 42 12 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 17 18 19 27 19 27 27 22 41 41 29 24 25 25 23 27 28 28 22 30 31 30 31 31 34 40 40 32 32 36 37 37 7 39 41 39 41 41 38 91.6998 108.9735 122.7842 100.1294 123.5147 107.0255 163.7954 104.1124 108.9215 108.1057 159.626 105.2042 92.1034 107.5901 130.5376 107.6751 110.4633 157.972 107.5529 100.826 96.8985 127.8304 128.1067 89.3625 106.1505 105.514 107.4814 105.8228 115.6584 108.5015 163.1326 93.3247 119.8074 106.2699 106.3561 108.9775 118.7493 106.3439 110.228 102.9437 155.9767 109.6083 105.1554 104.8684 160.2674 109.0768 132.0753 107.388 97.0722 125.9216 94.7667 122.675 104.7887 106.8572 105.3035 113.0937 105.4746 160.4771 159.1406 119.4999 104.2625 107.0248 106.5605 129.731 100.5591 107.1803 105.0467 105.3223 155.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 6 6 14 4 12 17 14 6 1 20 10 6 6 14 4 12 17 14 6 1 2 7 9 15 18 21 27 31 37 40 41 2 7 9 15 18 21 27 31 37 40 23 38 26 35 17 20 26 29 35 32 38 23 38 26 35 17 20 26 29 35 32 4 1 4 5 1 6 1 1 1 2 1 4 1 4 5 1 6 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8358 164.7097 170.4744 173.6635 174.0023 168.417 178.5866 178.6518 171.6984 182.5811 190.5248 181.1163 172.3799 178.6207 184.9464 172.99 177.2995 189.4975 187.5044 176.5628 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 25 40 42 3 40 42 3 3 25 25 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 1 1 8 18 5 18 4 4 4 7 9 37 4 4 4 2 11 39 2 11 34 3 3 13 13 15 15 15 16 16 16 16 16 31 31 15 31 14 14 14 16 16 18 18 19 19 21 41 21 21 21 22 22 22 20 20 20 2 24 34 40 33 40 5 7 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 23 23 32 32 32 32 38 38 3 3 3 25 25 25 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 12 12 5 5 8 8 38 38 38 33 33 33 29 29 29 34 34 34 39 39 39 20 20 20 20 29 29 29 29 29 29 35 35 35 35 16 16 17 17 17 26 26 26 26 26 26 22 22 38 38 38 38 38 38 29 29 29 25 25 33 33 34 34 39 39 12 12 12 23 23 23 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 15 36 15 36 15 36 5 39 41 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-177.8125 34.3052 79.8189 -36.1007 -120.0096 -10.3165 103.4573 -7.527 102.1661 -144.0601 53.5922 -164.9737 -43.2628 35.0161 -80.5553 57.3525 -57.3178 -86.1195 33.7288 -163.1969 66.6454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0457422814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9259,-3.2666,-.2603;-1.0236,-3.2174,1.2645;2.7021,-1.614,.1225;-2.1607,2.2111,1.3004;-2.1086,1.2596,1.0846;-.4267,-.1759,-1.8874;-.8133,-.2004,-.9749;-1.3813,2.3623,1.8611;-1.0134,.4248,-2.4009;-1.7975,-3.0713,.6534;-2.5135,-3.6254,.9676;2.8712,-.7136,.4471;2.6781,-.1196,-.2972;1.1531,3.2489,-.0631;1.5039,2.517,-.602;.2911,3.4649,-.453;-1.5969,3.4726,-.8921;-1.872,2.9888,-.0535;-2.0712,4.3062,-.8825;.8037,-.3783,2.0663;1.6193,-.4614,1.5046;.8017,.5335,2.4065;.3793,-3.2587,2.1123;.5367,-2.3576,2.4316;1.0409,-3.3872,1.4096;-1.9243,1.7749,-3.0122;-1.8764,2.426,-2.2811;-1.5379,2.2087,-3.7743;.4953,2.3969,2.3378;.8588,2.9922,2.9949;.8197,2.7213,1.453;-.2193,-2.9929,-1.7482;-.3142,-2.0577,-2.002;-.915,-3.1441,-1.0884;1.8905,.9934,-1.5593;2.342,1.0659,-2.4016;1.0176,.5405,-1.7328;-1.3875,-.3398,.5874;-1.7801,-1.2303,.6569;1.1517,-3.1719,-.8826;-.5619,-.3755,1.1427;2.4415,-4.0118,-.5725; 0.000000 3.320720 0.000000 1.865478 4.213817 0.000000 7.010094 5.546485 6.298102 0.000000 6.210712 4.610192 5.685657 0.977020 0.000000 4.211318 4.420661 3.987229 4.343570 3.704393 0.000000 4.173149 3.763158 3.944695 3.578821 2.837465 0.991368 0.000000 6.864606 5.622978 5.958888 0.972035 1.532311 4.626622 3.864393 0.000000 5.181537 5.167312 4.932498 4.266871 3.747639 0.984185 1.569845 4.696158 0.000000 3.838913 0.996870 4.759471 5.334252 4.363447 4.088843 3.444110 5.581778 4.708116 0.000000 4.620066 1.573015 5.653549 5.856611 4.903173 4.940138 4.288834 6.158997 5.477304 0.958289 0.000000 2.812794 4.701850 0.971969 5.882393 5.394354 4.076269 3.982612 5.435512 4.949492 5.234404 6.143704 0.000000 3.235821 5.073268 1.552408 5.603433 5.169546 3.488840 3.557461 5.224646 4.283573 5.444941 6.390836 0.971646 0.000000 6.564072 6.950806 5.106995 3.730606 3.989117 4.189602 4.073779 3.303304 4.258385 7.011707 7.858852 4.348942 3.704985 0.000000 5.808969 6.538781 4.361816 4.140319 4.180432 3.554038 3.590664 3.796769 3.734960 6.610929 7.505450 3.661493 2.902240 0.974241 0.000000 6.929804 7.023680 5.651471 3.264683 3.603667 3.978436 3.863517 3.060745 3.838981 6.950436 7.756046 4.992661 4.309320 0.970377 1.546469 0.000000 7.630614 7.052416 6.736819 2.591570 3.011064 3.958727 3.756639 2.976494 3.450488 6.726944 7.394616 6.267531 5.615458 2.880905 3.257685 1.938432 0.000000 7.321020 6.401152 6.491520 1.587800 2.083584 3.932896 3.484452 2.073417 3.580715 6.101675 6.723243 6.037958 5.515901 3.036273 3.452613 2.250686 1.006494 0.000000 8.585544 7.893866 7.670964 3.027009 3.626697 4.878865 4.679854 3.432570 4.299938 7.540705 8.156562 7.168953 6.518129 3.490735 4.007674 2.544180 0.959137 1.569268 0.000000 3.874787 3.470225 2.984771 4.009971 3.482594 4.145708 3.448912 3.511090 4.888995 4.001838 4.770162 2.647386 3.027549 4.220546 3.999088 4.623862 5.417087 4.794874 6.237458 0.000000 3.328293 3.825967 2.100250 4.633872 4.127451 3.971623 3.483306 4.135743 4.792622 4.382977 5.232480 1.658091 2.117633 4.054819 3.649934 4.583934 5.618264 5.149880 6.484504 0.993729 0.000000 4.776660 4.325033 3.666068 3.579647 3.277923 4.522221 3.818489 2.899565 5.139779 4.777484 5.509808 3.110864 3.355192 3.687213 3.671262 4.126807 5.027159 4.385073 5.771018 0.973301 1.572215 0.000000 2.832160 1.639655 3.472687 6.085152 5.259343 5.113793 4.506140 5.895612 5.989644 2.627133 3.132566 3.931930 4.576420 6.904988 6.479951 7.196843 7.631610 6.984972 8.497131 2.911779 3.119489 3.826985 0.000000 3.162649 2.129833 3.251727 5.424877 4.679417 4.933828 4.252086 5.126623 5.787729 3.019974 3.613134 3.477213 4.128002 6.167348 5.822346 6.502544 7.042097 6.368856 7.886184 2.030333 2.372058 2.903379 0.968851 0.000000 1.893722 2.076578 2.749613 6.450096 5.623035 4.830852 4.390815 6.255274 5.768134 2.954397 3.589718 3.380055 4.033688 6.798453 6.254606 7.140224 7.701503 7.160989 8.609777 3.088820 2.983895 4.052587 0.973692 1.535860 0.000000 6.914781 6.635132 6.535686 4.340973 4.133151 2.704329 3.047461 4.938520 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1.781333 6.159060 6.826098 6.440039 5.719911 4.459181 4.245967 3.718791 2.762500 3.187760 3.381906 6.196150 6.192845 6.239717 7.525171 7.223304 7.463355 0.000000 7.349378 6.869455 6.683308 3.635591 3.626971 3.105833 3.199851 4.241637 2.297188 6.407195 7.091433 6.376862 5.671599 3.810001 3.787781 2.967986 1.795336 2.324677 2.410595 5.930859 5.987239 5.826663 7.579112 7.160075 7.584734 0.980771 0.000000 7.810655 7.589946 7.344162 5.137009 5.009251 3.494374 3.926170 5.774285 2.527462 7.022771 7.669417 7.172123 6.390727 5.039110 4.821425 4.268851 3.281469 3.881297 3.718280 7.104706 7.049207 7.131670 8.427720 8.144847 8.321659 0.960335 1.564318 0.000000 6.496878 5.968015 5.171609 2.849954 3.135091 5.168150 4.530127 1.923044 5.488211 6.252587 6.982478 4.413955 4.386858 2.664363 3.210643 3.068862 4.068114 3.484204 4.574701 2.805501 3.178719 1.886761 5.579031 4.655100 5.850953 5.970714 5.302358 6.773504 0.000000 7.234132 6.779131 5.819891 3.565238 3.979297 6.094875 5.484321 2.606401 6.397998 7.119536 7.823105 5.001309 5.022437 3.147610 3.796562 3.618974 4.682792 4.153348 5.051833 3.507242 3.840917 2.538559 6.260639 5.304881 6.546955 6.794355 6.069251 7.555508 0.961788 0.000000 6.395376 6.242900 4.954234 2.993988 3.288163 4.699131 4.216575 2.238024 4.959183 6.463528 7.264466 4.145259 3.915457 1.676985 2.276586 2.190325 3.512697 3.144015 4.069074 3.117483 3.230233 2.347689 5.912100 5.037150 6.042435 5.384406 4.708083 6.125475 0.996136 1.572571 0.000000 2.659312 3.098862 3.678679 6.290031 5.401241 2.827265 2.935341 6.510497 3.594032 2.851816 3.586843 4.339015 4.257321 6.473631 5.781219 6.510896 6.756214 6.502572 7.692321 4.709980 4.486440 5.529724 3.849651 4.227188 3.399974 5.301407 5.819081 5.977033 6.812941 7.725025 6.615526 0.000000 3.166410 3.557632 3.706812 5.688034 4.855973 1.888596 2.163861 5.955909 2.633518 3.228677 4.032983 4.190644 3.912374 5.732448 5.040214 5.695494 5.890950 5.717695 6.824220 4.563765 4.326476 5.269537 4.306392 4.485875 3.916160 4.358868 4.886220 5.029426 6.331955 7.261527 6.035153 0.975902 0.000000 3.025011 2.324231 4.084238 5.946649 5.003990 3.117623 2.933171 6.208029 3.830207 1.920386 2.622450 4.694160 4.719789 6.659607 6.077590 6.652049 6.740419 6.359884 7.652012 4.514976 4.495004 5.343576 3.408603 3.842484 3.187775 5.438185 5.898146 6.186128 6.672269 7.591586 6.601793 0.974104 1.550182 0.000000 4.520406 5.938848 3.236721 5.176974 4.879221 2.667799 3.072873 5.032868 3.121491 6.017319 6.969523 2.817481 1.866133 2.824473 1.857315 3.175861 4.458630 4.647733 5.324087 4.134721 3.482003 4.285177 5.795880 5.360786 5.361846 4.232209 4.199515 4.766354 4.565256 5.266265 3.803765 4.487188 3.782796 5.020260 0.000000 4.981034 6.698278 3.788617 5.998874 5.729013 3.152936 3.761667 5.899849 3.470883 6.737443 7.682345 3.460453 2.490763 3.431170 2.476796 3.722218 4.955888 5.296877 5.766367 5.069396 4.366164 5.229840 6.580260 6.210897 6.063005 4.452243 4.518865 4.813902 5.438680 6.090400 4.618650 4.888169 4.173292 5.543027 0.961945 0.000000 4.279180 5.334599 3.349514 4.785183 4.362657 1.677435 2.189747 4.805939 2.184949 5.283809 6.216996 3.136443 2.303863 3.170515 2.313546 3.279070 4.159344 4.289393 5.080923 4.045703 3.540603 4.306391 5.449638 5.101970 5.065486 3.508992 3.615329 4.119792 4.701395 5.515596 4.029273 3.731048 2.931842 4.227102 0.995782 1.574113 0.000000 4.587146 2.980655 4.352337 2.772563 1.834179 2.707590 1.722219 3.009346 3.165516 2.786617 3.542741 4.291526 4.226339 4.380677 4.223367 4.262907 4.212829 3.542011 5.052630 2.695039 3.177628 3.045954 3.666583 3.280580 3.970160 4.224480 4.133503 5.181127 3.844509 4.783148 3.924318 3.660515 3.263880 3.227529 4.244218 5.099269 3.579237 0.000000 4.424036 2.220384 4.582846 3.544832 2.570133 3.119114 2.216263 3.832521 3.620306 1.867611 2.574634 4.708944 4.754391 5.338063 5.125445 5.226119 5.077782 4.400396 5.896371 3.131829 3.639831 3.657575 3.268004 3.115998 3.652121 4.769534 4.820168 5.702945 4.684593 5.596449 4.845490 3.314080 3.134670 2.663839 4.930274 5.743299 4.201816 0.976072 0.000000 0.996976 3.120539 2.383783 6.741003 5.905876 3.653148 3.680568 6.720056 4.589661 3.399740 4.184904 3.246280 3.444750 6.424070 5.684120 6.706439 7.368724 7.080126 8.328507 4.135347 3.696892 5.037844 3.079063 3.471127 2.300823 6.367234 6.728879 7.079323 6.563120 7.380740 6.411995 1.669955 2.240446 2.146084 4.329400 4.766973 3.888151 4.145954 3.918526 0.000000 4.139771 2.875224 3.688848 3.032187 2.239361 3.097408 2.199256 2.942618 3.720573 3.018875 3.830972 3.547461 3.633427 4.122430 3.951472 4.223643 4.573712 3.901416 5.421268 1.704511 2.249450 2.144858 3.087557 2.516149 3.386589 4.889947 4.722522 5.838083 3.282476 4.191700 3.446215 3.840134 3.547907 3.490273 4.015045 4.934754 3.539202 0.991854 1.564653 3.905578 0.000000 0.961729 4.101756 2.519290 8.024884 7.233134 5.094588 5.156371 7.872352 6.040754 4.606223 5.276380 3.491548 3.918205 7.359851 6.588399 7.793987 8.686932 8.408946 9.645105 4.864691 4.286120 5.767693 3.525585 3.992272 2.565220 7.818069 8.148698 8.497888 7.408500 8.118660 7.287146 3.146429 3.759821 3.596280 5.181657 5.514680 4.988241 5.517838 5.303501 1.574917 5.097514 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6347,.0817,1.3819;3.0604,.1585,-1.9738;2.2293,-.9381,2.0631;-2.43,-.676,-2.1706;-1.5423,-.2641,-2.1611;-.2142,1.9201,.5503;-.1608,1.3199,-.2341;-2.2855,-1.5608,-1.7886;-1.0055,2.4777,.3941;2.6789,1.0171,-2.3081;3.1231,1.2298,-3.1339;1.424,-1.4799,2.1538;.7285,-.8795,2.4766;-2.7657,-1.2168,1.4126;-2.086,-.7346,1.921;-3.2676,-.5367,.9287;-3.9376,.6126,-.4465;-3.4089,.1551,-1.1674;-4.8613,.5551,-.71;.8397,-2.078,-.392;1.0074,-1.9404,.5764;.0173,-2.5977,-.4569;3.4403,-1.2343,-1.1303;2.6397,-1.7779,-1.0194;3.6653,-.9339,-.2302;-2.6611,3.0178,.0191;-3.2264,2.2322,-.1394;-3.2181,3.6994,.4031;-1.8485,-2.8781,-.4575;-2.2422,-3.752,-.3779;-2.187,-2.3379,.3079;2.5788,2.25,.2615;1.6239,2.3398,.4418;2.6432,2.0504,-.6898;-.7093,.3023,2.613;-.8509,.796,3.4264;-.5199,.9681,1.8971;.1112,.2436,-1.5507;.8819,.5817,-2.0451;3.2723,.9447,1.0387;.4182,-.602,-1.1329;4.4221,.2905,1.8931; 0.4104477 0.2485294 0.2329305 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.59D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -7.82963739e-01 6.31439804e-01 4.52116560e-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 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 1 1 0.000233171 0.001909919 0.003714619 0.000047025 -0.001307716 0.001645931 0.000060231 -0.002775917 -0.001486939 -0.000969764 0.000636893 -0.000340521 -0.000191948 -0.002580847 0.000040239 -0.000139851 -0.002248430 -0.000828650 -0.001061311 0.000066894 0.000204872 0.002148199 -0.000134105 0.002389224 -0.000215566 -0.000154310 -0.000152869 0.000558117 0.001887471 -0.003207817 -0.002754738 -0.002061544 0.000794917 0.000783006 0.000390446 0.002407953 0.000127028 0.001588671 -0.002656846 0.000871308 0.000431244 0.001986033 0.001293698 -0.001705291 -0.002368411 -0.002984197 0.000910248 -0.002445895 0.002834536 -0.001387284 -0.000978776 -0.001095098 0.000778035 0.000640484 -0.001761110 0.003082312 -0.000350104 -0.000999289 -0.002271691 0.001453064 0.001080776 0.000566776 0.000751835 0.000330430 0.001679474 0.000776797 -0.001219668 -0.001039628 0.000123832 0.001120730 0.003721883 0.001557611 0.002623689 -0.000150829 -0.001517689 -0.000909314 -0.003132750 -0.000031871 0.000267486 0.002562947 0.001212998 0.000296926 0.001851468 -0.003142321 -0.003086324 -0.002986703 0.000357531 0.001475059 0.002107448 0.002746430 0.001228029 0.001275091 -0.000185099 0.001339594 -0.000976949 -0.000249385 -0.000802875 0.002976342 -0.001534893 -0.003087473 -0.000228774 0.001745571 0.001368625 0.001210255 0.003932502 0.001761771 0.000345449 -0.003180727 -0.000610465 -0.000695092 -0.001557440 -0.001110930 0.001040258 0.000181806 -0.000759615 -0.001197469 -0.000177210 -0.000144131 -0.000807772 -0.001624660 -0.000145956 -0.000644423 0.000696286 0.002200187 -0.002531997 -0.001342408 0.003932502 0.001672518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69494391773 -1070.69494417092 -0.000000253195 -1070.69494417097 -0.000000000052 -1070.69494417450 -0.000000003528 -1070.69494417460 -0.000000000100 -1070.69494417 5 1.067238717442e+03 -5.125448612375e+03 1.691267993563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT30760.400S Tue Nov 5 02:12:19 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 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 H H -0.774603 0.417294 0.348268 -0.633336 0.346836 -0.833945 0.394058 0.334007 0.454142 -0.784878 0.315363 -0.654817 0.359107 -0.674527 0.382747 0.339038 -0.765194 0.435199 0.289717 -0.817990 0.397529 0.396854 -0.604239 0.323474 0.336777 -0.638506 0.376922 0.255686 -0.766713 0.298157 0.420407 -0.637774 0.349818 0.335233 -0.751090 0.288967 0.408027 -0.793135 0.394003 0.419286 0.412112 0.301717 -0.00000 -19.14241 -19.14234 -19.13795 -19.13662 -19.13588 -19.13420 -19.12494 -19.12483 -19.11817 -19.11792 -19.11758 -19.11754 -19.11580 -19.10810 -1.03908 -1.03431 -1.03240 -1.02816 -1.02554 -1.02231 -1.01875 -1.01270 -1.00568 -1.00387 -1.00327 -0.99939 -0.99662 -0.98853 -0.55946 -0.55695 -0.55658 -0.55292 -0.55109 -0.55013 -0.54101 -0.53946 -0.53568 -0.53130 -0.52724 -0.52646 -0.52474 -0.52132 -0.45336 -0.44603 -0.44281 -0.42666 -0.42148 -0.41653 -0.40878 -0.40066 -0.39743 -0.39090 -0.38477 -0.38070 -0.37565 -0.35777 -0.34223 -0.33801 -0.33610 -0.33421 -0.33337 -0.33189 -0.32760 -0.32331 -0.32137 -0.31817 -0.31695 -0.31561 -0.31460 -0.30636 -0.01088 0.01049 0.02189 0.02328 0.03477 0.04495 0.06426 0.06794 0.08350 0.08767 0.09069 0.10269 0.10555 0.10995 0.11441 0.11706 0.11875 0.12422 0.13216 0.13931 0.14457 0.14956 0.15422 0.15871 0.16401 0.16842 0.17074 0.17536 0.17992 0.18662 0.19027 0.19629 0.20069 0.20194 0.21322 0.21449 0.21678 0.22282 0.22623 0.22807 0.23001 0.23351 0.23850 0.24332 0.24690 0.25206 0.25642 0.26040 0.26132 0.26487 0.26602 0.26805 0.27424 0.27572 0.27641 0.27915 0.28317 0.28745 0.28968 0.29475 0.29729 0.29992 0.30579 0.30806 0.31185 0.31713 0.33150 0.33983 0.34442 0.35080 0.36505 0.38526 0.39394 0.40854 0.44054 0.44674 0.45086 0.45338 0.45661 0.46517 0.47866 0.48833 0.49817 0.50908 0.51906 0.53268 0.53891 0.54102 0.55340 0.55991 0.56549 0.57064 0.57718 0.58204 0.58442 0.59029 0.59737 0.60594 0.61032 0.61557 0.61967 0.63572 0.63622 0.64125 0.65160 0.65722 0.66162 0.67300 0.68180 0.69855 0.71067 0.71740 0.93200 0.93289 0.94678 0.95572 0.96415 0.96610 0.97780 0.98433 0.99138 0.99646 1.00443 1.00849 1.01173 1.01533 1.01641 1.03392 1.03630 1.04379 1.04474 1.04843 1.05215 1.05586 1.06234 1.06742 1.07217 1.07980 1.08180 1.08457 1.08747 1.09709 1.10436 1.10925 1.11209 1.12418 1.12983 1.13574 1.14969 1.15402 1.15964 1.16499 1.17890 1.20433 1.23749 1.24437 1.25943 1.26876 1.27159 1.28453 1.29051 1.30066 1.30747 1.31026 1.31653 1.32184 1.33335 1.34276 1.35226 1.36427 1.37092 1.37567 1.38222 1.39479 1.40284 1.40463 1.41771 1.43134 1.43796 1.44050 1.44728 1.45954 1.46968 1.47272 1.47732 1.48452 1.49446 1.50067 1.51099 1.51702 1.53031 1.53313 1.55638 1.56336 1.56421 1.57868 1.58255 1.59838 1.60589 1.61345 1.62064 1.63092 1.64741 1.65962 1.67698 1.68128 1.69699 1.71724 1.72537 1.73310 1.74629 1.74991 1.75608 1.77129 1.78084 1.80063 1.80250 1.80470 1.81586 1.82441 1.83007 1.84429 1.86768 1.88961 2.01489 2.02210 2.02317 2.03569 2.04006 2.04608 2.16774 2.19928 2.20966 2.23413 2.24433 2.25254 2.25750 2.27507 2.29159 2.30574 2.31816 2.32288 2.33431 2.34895 2.35877 2.38262 2.38709 2.40494 2.42481 2.43123 2.44431 2.45288 2.49432 2.50375 2.51105 2.52425 2.53344 2.55468 2.64057 2.64681 2.65219 2.66574 2.67116 2.68804 2.70130 2.70698 2.71567 2.72918 2.74077 2.75150 2.75362 2.77135 2.79449 2.80261 2.83096 2.85293 2.86273 2.88801 2.89798 2.93451 3.05890 3.06495 3.07291 3.07693 3.07854 3.08585 3.10012 3.11416 3.11545 3.11860 3.12218 3.12451 3.12701 3.13780 3.13901 3.14547 3.14889 3.15562 3.16132 3.16916 3.17183 3.18294 3.18743 3.19709 3.20250 3.20855 3.22607 3.22981 3.28824 3.29583 3.30336 3.30730 3.30929 3.31265 3.32990 3.33241 3.34225 3.34557 3.34997 3.36567 3.37405 3.39021 3.66678 3.67195 3.68054 3.69170 3.70385 3.71922 3.72738 3.73580 3.75176 3.75911 3.76228 3.77903 3.78064 3.79609 3.88517 3.89982 3.91047 3.91180 3.91365 3.91647 3.92370 3.92911 3.93243 3.93858 3.94512 3.97232 3.98291 4.00656 4.96125 5.00468 5.00814 5.01343 5.02294 5.02619 5.03451 5.03675 5.04789 5.05236 5.06283 5.09777 5.12413 5.14066 5.38207 5.38810 5.39085 5.40299 5.41690 5.43112 5.43995 5.44571 5.45614 5.47808 5.48548 5.50642 5.51711 5.53267 5.64867 5.65118 5.66115 5.66651 5.67343 5.67554 5.68334 5.68849 5.69724 5.71634 5.72381 5.73066 5.74988 5.76175 49.87041 49.89712 49.90206 49.91040 49.91297 49.91752 49.93371 49.94009 49.94338 49.94926 49.95494 49.95902 49.96986 49.98111 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 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 H H -0.762924 0.406124 0.345654 -0.640114 0.344300 -0.798384 0.384764 0.335682 0.440630 -0.768809 0.320279 -0.655509 0.353372 -0.674143 0.379894 0.339003 -0.742510 0.423793 0.289306 -0.823352 0.392500 0.406995 -0.621219 0.333955 0.335887 -0.676301 0.376059 0.282385 -0.748286 0.301700 0.403837 -0.639224 0.340792 0.334648 -0.735617 0.293264 0.395562 -0.781072 0.386810 0.410452 0.403639 0.306177 -0.00000 -1.00713962e+00 8.70478833e-01 3.83395264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5599 2.2125 0.9745 3.5211 -75.9547 -92.4955 -89.8684 0.1805 -2.6939 6.0861 10.1515 -6.3893 -3.7622 0.1805 -2.6939 6.0861 -59.9192 -23.6072 16.6147 -73.6806 48.7124 7.6609 41.8973 44.5851 -2.8912 -26.0758 -2716.2799 -1405.5048 -1164.4363 -61.1065 205.4588 -18.6184 70.3725 -153.1170 32.8688 -774.6584 -726.1829 -509.9978 -3.8799 -46.1752 34.5439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6949442 8.11E-9 6.542E-6 -6.9617627,6.9490201,0.0127426,-2.0562287,-2.8543476,-2.7252053 C01 [X(H28O14)] -0.2906886 0.8119119 -1.0841378 -0.000019564 -0.000010254 -0.000012574 0.000004482 -0.000005409 -0.000004568 0.000000071 0.000012152 -0.000006346 -0.000007455 -0.000005012 0.000002527 0.000009507 0.000004658 0.000001579 0.000003873 -0.000000276 -0.000002336 -0.000000603 -0.000012616 -0.000001226 -0.000002783 -0.000002253 0.000011279 0.000003959 0.000002085 0.000004425 0.000002214 -0.000000479 0.000004112 -0.000000251 0.000003350 0.000002125 -0.000000857 -0.000009809 0.000015908 -0.000003751 0.000001654 0.000000936 -0.000003612 -0.000007856 -0.000002504 -0.000003312 0.000002516 0.000005134 0.000004746 0.000015399 -0.000003259 -0.000002547 -0.000007688 0.000013214 0.000007070 0.000009676 -0.000017535 0.000000100 -0.000000966 -0.000000714 0.000005918 -0.000000351 -0.000000186 0.000011214 -0.000000863 -0.000012775 -0.000008754 0.000003669 0.000010231 -0.000008002 0.000004820 -0.000004288 0.000003955 -0.000003989 0.000003401 0.000006910 0.000003364 0.000004863 0.000002654 -0.000000040 -0.000009326 -0.000000169 -0.000006898 0.000000524 -0.000004131 0.000004326 0.000001179 -0.000002272 -0.000001608 -0.000015503 0.000000977 -0.000002733 0.000000850 -0.000001151 -0.000002611 0.000009086 -0.000000007 0.000000416 0.000000518 -0.000013713 0.000006616 0.000002807 0.000002223 -0.000000540 -0.000012030 0.000004779 -0.000002115 -0.000004857 -0.000000129 0.000001268 -0.000000094 -0.000003378 0.000004474 0.000001637 -0.000004309 -0.000001398 0.000006001 -0.000003432 -0.000002022 -0.000007543 0.000019038 -0.000001002 0.000010710 -0.000002471 0.000004576 0.000000195 0.000002961 0.000003770 0.000004421 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0023,-3.3331,-.2067;-1.064,-3.2464,1.272;2.7227,-1.6469,.1354;-2.1282,2.2076,1.2811;-2.0993,1.2567,1.0518;-.4273,-.181,-1.9521;-.8242,-.1936,-1.0462;-1.3689,2.3309,1.8794;-.9944,.4261,-2.4729;-1.8251,-3.1291,.6383;-2.5312,-3.7173,.9211;2.8575,-.7309,.4401;2.7073,-.1622,-.3361;1.1322,3.1374,-.0416;1.5126,2.4362,-.6042;.294,3.3932,-.4665;-1.5631,3.5798,-.8877;-1.8592,3.0845,-.0659;-1.9783,4.4468,-.8458;.7906,-.3654,2.1058;1.6045,-.4304,1.5416;.7772,.5411,2.4645;.3756,-3.1667,2.1186;.5298,-2.252,2.4159;1.0708,-3.3349,1.4558;-1.9422,1.8395,-2.9993;-1.8581,2.5498,-2.3283;-2.044,2.2637,-3.8549;.4714,2.4027,2.4327;.8403,3.0008,3.0894;.8129,2.7013,1.5459;-.1796,-2.9848,-1.6864;-.2845,-2.0638,-1.9915;-.8973,-3.1259,-1.0431;1.9645,.9566,-1.6319;2.4137,1.0833,-2.473;1.0918,.5199,-1.8303;-1.4174,-.3736,.5605;-1.8178,-1.2616,.6222;1.236,-3.2364,-.837;-.6072,-.4112,1.1315;2.5324,-4.0723,-.5192; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF6 gas EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0023,-3.3331,-.2067;-1.064,-3.2464,1.272;2.7227,-1.6469,.1354;-2.1282,2.2076,1.2811;-2.0993,1.2567,1.0518;-.4273,-.181,-1.9521;-.8242,-.1936,-1.0462;-1.3689,2.3309,1.8794;-.9944,.4261,-2.4729;-1.8251,-3.1291,.6383;-2.5312,-3.7173,.9211;2.8575,-.7309,.4401;2.7073,-.1622,-.3361;1.1322,3.1374,-.0416;1.5126,2.4362,-.6042;.294,3.3932,-.4665;-1.5631,3.5798,-.8877;-1.8592,3.0845,-.0659;-1.9783,4.4468,-.8458;.7906,-.3654,2.1058;1.6045,-.4304,1.5416;.7772,.5411,2.4645;.3756,-3.1667,2.1186;.5298,-2.252,2.4159;1.0708,-3.3349,1.4558;-1.9422,1.8395,-2.9993;-1.8581,2.5498,-2.3283;-2.044,2.2637,-3.8549;.4714,2.4027,2.4327;.8403,3.0008,3.0894;.8129,2.7013,1.5459;-.1796,-2.9848,-1.6864;-.2845,-2.0638,-1.9915;-.8973,-3.1259,-1.0431;1.9645,.9566,-1.6319;2.4137,1.0833,-2.473;1.0918,.5199,-1.8303;-1.4174,-.3736,.5605;-1.8178,-1.2616,.6222;1.236,-3.2364,-.837;-.6072,-.4112,1.1315;2.5324,-4.0723,-.5192; Optimization 14H2O CONF6 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF6/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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 25 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8653 1.9057 0.997 0.9617 0.9973 1.672 0.9748 0.9786 0.9745 1.6296 1.8342 0.9891 0.9805 1.8886 1.6774 1.7222 1.923 1.7813 0.9615 1.9204 1.8676 0.9739 1.6952 0.9762 0.974 1.677 1.8573 1.9134 1.0042 0.9622 1.7953 0.9924 0.975 1.7045 1.8868 0.974 0.9752 0.9808 0.9603 0.9618 0.9961 0.9759 0.9741 1.67 0.9619 0.9958 0.9761 0.9919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 25 25 40 1 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 14 16 16 16 18 18 19 21 21 22 20 2 2 24 1 9 9 27 8 8 8 22 22 30 33 33 34 6 10 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 3 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 17 17 17 20 20 20 22 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 33 34 35 35 35 38 38 38 38 38 38 39 25 40 42 40 42 42 12 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 17 18 19 27 19 27 27 22 41 41 29 24 25 25 23 27 28 28 22 30 31 30 31 31 34 40 40 32 32 36 37 37 7 39 41 39 41 41 38 91.6998 108.9735 122.7842 100.1294 123.5147 107.0255 163.7954 104.1124 108.9215 108.1057 159.626 105.2042 92.1034 107.5901 130.5376 107.6751 110.4633 157.972 107.5529 100.826 96.8985 127.8304 128.1067 89.3625 106.1505 105.514 107.4814 105.8228 115.6584 108.5015 163.1326 93.3247 119.8074 106.2699 106.3561 108.9775 118.7493 106.3439 110.228 102.9437 155.9767 109.6083 105.1554 104.8684 160.2674 109.0768 132.0753 107.388 97.0722 125.9216 94.7667 122.675 104.7887 106.8572 105.3035 113.0937 105.4746 160.4771 159.1406 119.4999 104.2625 107.0248 106.5605 129.731 100.5591 107.1803 105.0467 105.3223 155.7655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 10 6 6 14 4 12 17 14 6 1 20 10 6 6 14 4 12 17 14 6 1 20 2 7 9 15 18 21 27 31 37 40 41 2 7 9 15 18 21 27 31 37 40 41 23 38 26 35 17 20 26 29 35 32 38 23 38 26 35 17 20 26 29 35 32 38 4 1 4 5 1 6 1 1 1 2 1 4 1 4 5 1 6 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8358 164.7097 170.4744 173.6635 174.0023 168.417 178.5866 178.6518 171.6984 182.5811 190.5248 181.1163 172.3799 178.6207 184.9464 172.99 177.2995 189.4975 187.5044 176.5628 182.8529 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 25 40 42 3 40 42 3 3 25 25 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 1 1 8 18 5 18 4 4 4 7 9 37 4 4 4 2 11 39 2 11 34 3 3 13 13 15 15 15 16 16 16 16 16 31 31 15 31 14 14 14 16 16 18 18 19 19 21 41 21 21 21 22 22 22 20 20 20 2 24 34 40 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 23 23 32 32 32 32 38 38 38 3 3 3 25 25 25 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 12 12 5 5 8 8 38 38 38 33 33 33 29 29 29 34 34 34 39 39 39 20 20 20 20 29 29 29 29 29 29 35 35 35 35 16 16 17 17 17 26 26 26 26 26 26 22 22 38 38 38 38 38 38 29 29 29 25 25 33 33 34 34 39 39 39 12 12 12 23 23 23 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 15 36 15 36 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 13 21 38 38 29 29 7 39 41 32 32 32 22 30 31 32 32 32 38 38 38 22 41 22 41 8 22 30 8 22 30 36 37 36 37 17 17 18 19 27 9 28 9 28 9 28 29 29 5 7 39 5 7 39 8 30 31 1 1 6 6 10 10 10 10 10 -33.4511 67.8673 -165.9957 84.3584 -25.2583 -143.6216 8.51 -104.2287 101.831 -10.9077 -129.0465 118.2148 -86.1115 152.5289 20.6454 24.8746 -96.4851 131.6314 50.4659 -175.8112 153.5608 -72.7164 -59.6768 74.0461 -47.4467 -175.4601 64.562 -63.4514 -145.6382 86.3484 -35.6427 107.3089 -142.0478 -168.4331 -25.4814 85.1619 80.561 -136.4873 -25.844 -123.4679 126.6226 99.889 -10.0204 10.4497 -99.4598 -101.8295 12.0585 -44.373 70.7732 65.5408 -50.1798 -65.2051 164.4153 44.1205 -29.7999 -141.9312 79.8629 -74.0353 146.355 31.5368 -30.5691 -153.0659 66.3326 47.4701 166.2182 -53.3579 -177.6036 -66.3704 -66.0702 45.163 -102.0976 -5.0842 129.351 14.3619 111.3753 -114.1895 81.3071 -36.9476 -162.3884 79.3569 102.517 -22.1927 5.7511 116.7511 -105.1214 41.9678 -105.9146 -55.6551 156.4625 -177.8125 34.3052 79.8189 -36.1007 -120.0096 -10.3165 103.4573 -7.527 102.1661 -144.0601 53.5922 -164.9737 -43.2628 35.0161 -80.5553 57.3525 -57.3178 -86.1195 33.7288 -163.1969 66.6454 -44.8518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00031 0.00036 0.00043 0.00051 0.00055 0.00080 0.00087 0.00098 0.00105 0.00170 0.00214 0.00223 0.00281 0.00305 0.00326 0.00328 0.00377 0.00402 0.00431 0.00483 0.00525 0.00572 0.00610 0.00646 0.00647 0.00670 0.00696 0.00698 0.00793 0.00806 0.00851 0.00873 0.00901 0.00972 0.00995 0.01045 0.01088 0.01095 0.01168 0.01182 0.01205 0.01224 0.01268 0.01327 0.01387 0.01400 0.01470 0.01502 0.01543 0.01556 0.01606 0.01652 0.01688 0.01734 0.01740 0.01795 0.01847 0.01946 0.01997 0.02071 0.02138 0.02222 0.02262 0.02357 0.02387 0.02489 0.02509 0.02603 0.02697 0.02727 0.02776 0.02818 0.03106 0.03133 0.03324 0.03670 0.04061 0.04425 0.04690 0.04817 0.05329 0.05714 0.05786 0.05925 0.06204 0.06424 0.07204 0.07338 0.08113 0.11966 0.19933 0.32261 0.34887 0.36999 0.39575 0.39682 0.40548 0.41661 0.42170 0.42755 0.43875 0.44573 0.45212 0.45323 0.45840 0.46521 0.47592 0.47854 0.47988 0.48180 0.48247 0.48601 0.49463 0.53892 0.54050 0.54078 0.54105 0.54194 0.54572 Angle between quadratic step and forces= 78.25 degrees. 1 2 3 0.00063555 0.00000204 0.00000000 0.00000312 0.00000127 0.00000127 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.52484 3.60118 1.88401 1.81740 1.88470 3.15964 1.84212 1.84927 1.84157 3.07950 3.46610 1.86918 1.85294 3.56893 3.16989 3.25452 3.63403 3.36623 1.81694 3.62900 3.52927 1.84042 3.20345 1.84468 1.84055 3.16904 3.50982 3.61572 1.89760 1.81838 3.39269 1.87541 1.84243 3.22106 3.56546 1.84063 1.84282 1.85339 1.81477 1.81752 1.88242 1.84419 1.84079 3.15576 1.81781 1.88176 1.84451 1.87433 1.60046 1.90195 2.14299 1.74759 2.15574 1.86795 2.85877 1.81710 1.90104 1.88680 2.78600 1.83616 1.60751 1.87780 2.27831 1.87928 1.92795 2.75713 1.87715 1.75975 1.69120 2.23106 2.23588 1.55967 1.85268 1.84157 1.87590 1.84696 2.01862 1.89371 2.84720 1.62882 2.09103 1.85476 1.85626 1.90202 2.07257 1.85605 1.92384 1.79671 2.72231 1.91303 1.83531 1.83030 2.79719 1.90375 2.30515 1.87427 1.69423 2.19775 1.65399 2.14108 1.82891 1.86501 1.83789 1.97386 1.84088 2.80085 2.77753 2.08567 1.81972 1.86793 1.85983 2.26423 1.75509 1.87065 1.83341 1.83822 2.71862 2.99550 3.03401 2.87473 2.97534 3.03100 3.03691 2.93943 3.11692 3.11806 2.99670 3.18664 3.32529 3.16108 3.00860 3.11752 3.22792 3.01925 3.09446 3.30736 3.27257 3.08160 3.19139 -0.58383 1.18451 -2.89717 1.47233 -0.44084 -2.50667 0.14853 -1.81913 1.77729 -0.19038 -2.25229 2.06324 -1.50293 2.66213 0.36033 0.43414 -1.68398 2.29740 0.88080 -3.06848 2.68014 -1.26914 -1.04156 1.29235 -0.82810 -3.06236 1.12682 -1.10744 -2.54187 1.50706 -0.62208 1.87289 -2.47920 -2.93971 -0.44473 1.48636 1.40605 -2.38215 -0.45106 -2.15492 2.20998 1.74339 -0.17489 0.18238 -1.73590 -1.77726 0.21046 -0.77446 1.23523 1.14390 -0.87580 -1.13804 2.86959 0.77005 -0.52011 -2.47717 1.39387 -1.29216 2.55438 0.55042 -0.53353 -2.67150 1.15772 0.82851 2.90106 -0.93127 -3.09977 -1.15838 -1.15314 0.78824 -1.78194 -0.08874 2.25760 0.25066 1.94387 -1.99298 1.41908 -0.64486 -2.83421 1.38504 1.78926 -0.38734 0.10037 2.03769 -1.83471 0.73248 -1.84856 -0.97137 2.73079 -3.10341 0.59874 1.39310 -0.63008 -2.09456 -0.18006 1.80567 -0.13137 1.78314 -2.51432 0.93536 -2.87933 -0.75508 0.61115 -1.40595 1.00099 -1.00038 -1.50307 0.58868 -2.84832 1.16318 -0.78281 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 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0.00029 0.00004 0.00001 0.00022 -0.00028 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00046 0.00000 -0.00001 0.00002 -0.00001 -0.00026 0.00009 -0.00034 0.00044 0.00013 0.00007 0.00012 -0.00003 -0.00008 0.00009 0.00049 0.00004 -0.00011 0.00003 -0.00045 -0.00035 0.00086 -0.00072 -0.00006 0.00005 0.00003 0.00052 -0.00068 0.00015 -0.00007 0.00010 -0.00013 0.00000 -0.00012 0.00019 -0.00076 0.00017 -0.00007 0.00010 -0.00002 -0.00021 0.00003 0.00012 -0.00002 -0.00014 0.00005 0.00012 0.00001 -0.00001 -0.00028 0.00066 0.00318 0.00020 0.00014 0.00029 0.00018 -0.00053 0.00009 -0.00003 -0.00003 -0.00011 -0.00001 0.00022 -0.00071 -0.00025 0.00014 -0.00003 0.00016 0.00026 -0.00016 -0.00024 -0.00008 -0.00001 0.00011 -0.00001 0.00009 -0.00038 0.00028 0.00014 0.00002 -0.00015 0.00004 -0.00012 -0.00008 -0.00006 -0.00042 -0.00024 -0.00029 0.00016 -0.00019 -0.00020 0.00011 -0.00024 -0.00017 -0.00012 0.00001 0.00172 0.00211 0.00200 0.00098 0.00090 0.00036 -0.00046 -0.00035 -0.00061 -0.00050 -0.00016 -0.00005 0.00004 0.00001 0.00024 0.00005 0.00002 0.00025 -0.00004 0.00614 -0.00043 0.00575 0.00010 0.00627 0.00025 0.00044 0.00020 0.00039 0.00008 0.00027 -0.00018 0.00013 0.00002 0.00030 0.00060 0.00049 -0.00062 -0.00031 -0.00042 0.00118 0.00109 0.00042 0.00033 0.00026 0.00017 -0.00193 -0.00207 -0.00019 -0.00014 -0.00019 -0.00013 -0.00020 -0.00029 -0.00029 -0.00200 -0.00178 -0.00187 0.00002 0.00039 0.00016 -0.00102 -0.00136 -0.00096 -0.00088 -0.00132 -0.00095 0.00057 0.00050 0.00048 0.00042 0.00029 0.00053 -0.00016 0.00040 0.00064 -0.00005 -0.00081 -0.00080 -0.00052 -0.00051 -0.00235 -0.00232 0.00232 0.00239 0.00247 0.00042 -0.00580 0.00028 -0.00594 0.00045 -0.00577 -0.00051 -0.00047 0.00024 0.00034 0.00002 0.00030 0.00040 0.00008 0.00062 0.00072 0.00038 -0.00105 -0.00119 0.00194 0.00202 0.00120 0.00106 0.00058 0.00034 0.00053 0.00036 -0.00003 -0.00008 -0.00001 0.00001 -0.00014 -0.00002 -0.00001 -0.00001 0.00051 0.00001 0.00001 -0.00005 -0.00052 0.00013 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3.52520 3.60115 1.88393 1.81740 1.88471 3.15950 1.84210 1.84927 1.84156 3.08002 3.46611 1.86918 1.85288 3.56840 3.17002 3.25456 3.63426 3.36625 1.81694 3.62984 3.52913 1.84043 3.20317 1.84468 1.84054 3.16907 3.50985 3.61588 1.89751 1.81838 3.39299 1.87545 1.84244 3.22127 3.56518 1.84063 1.84281 1.85335 1.81475 1.81752 1.88240 1.84421 1.84075 3.15622 1.81781 1.88174 1.84453 1.87432 1.60021 1.90204 2.14265 1.74803 2.15587 1.86801 2.85889 1.81707 1.90096 1.88689 2.78649 1.83620 1.60740 1.87783 2.27786 1.87894 1.92881 2.75641 1.87709 1.75979 1.69123 2.23158 2.23521 1.55982 1.85261 1.84166 1.87578 1.84696 2.01850 1.89389 2.84644 1.62899 2.09096 1.85486 1.85624 1.90181 2.07259 1.85617 1.92382 1.79656 2.72235 1.91314 1.83532 1.83029 2.79692 1.90441 2.30833 1.87445 1.69437 2.19804 1.65417 2.14055 1.82900 1.86498 1.83786 1.97375 1.84087 2.80107 2.77682 2.08542 1.81987 1.86790 1.85999 2.26450 1.75493 1.87041 1.83333 1.83821 2.71873 2.99549 3.03409 2.87435 2.97562 3.03114 3.03693 2.93929 3.11697 3.11794 2.99662 3.18658 3.32487 3.16084 3.00831 3.11768 3.22774 3.01904 3.09458 3.30711 3.27240 3.08149 3.19139 -0.58211 1.18661 -2.89518 1.47331 -0.43994 -2.50630 0.14806 -1.81948 1.77667 -0.19087 -2.25245 2.06319 -1.50289 2.66214 0.36057 0.43420 -1.68396 2.29765 0.88076 -3.06234 2.67971 -1.26339 -1.04146 1.29862 -0.82786 -3.06192 1.12702 -1.10704 -2.54179 1.50734 -0.62226 1.87302 -2.47919 -2.93941 -0.44413 1.48685 1.40544 -2.38246 -0.45149 -2.15374 2.21107 1.74381 -0.17456 0.18264 -1.73573 -1.77919 0.20839 -0.77464 1.23509 1.14371 -0.87593 -1.13824 2.86930 0.76976 -0.52211 -2.47895 1.39200 -1.29214 2.55477 0.55058 -0.53455 -2.67286 1.15677 0.82763 2.89973 -0.93222 -3.09920 -1.15788 -1.15266 0.78866 -1.78165 -0.08821 2.25744 0.25107 1.94451 -1.99303 1.41826 -0.64566 -2.83473 1.38453 1.78691 -0.38965 0.10270 2.04008 -1.83225 0.73289 -1.85435 -0.97109 2.72485 -3.10297 0.59297 1.39260 -0.63054 -2.09432 -0.17971 1.80569 -0.13107 1.78354 -2.51424 0.93598 -2.87862 -0.75470 0.61009 -1.40714 1.00293 -0.99836 -1.50187 0.58974 -2.84775 1.16352 -0.78228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.007424 0.000636 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.126835e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1296.2918653065 42 42 42 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) -0.0449081103 0.000000 3.405365 0.000000 1.865266 4.264956 0.000000 7.069268 5.556911 6.300945 0.000000 6.282807 4.625872 5.702900 0.978593 0.000000 4.345749 4.494186 4.053302 4.364917 3.726420 0.000000 4.307036 3.840795 4.011097 3.589260 2.851486 0.989125 0.000000 6.913640 5.618619 5.967128 0.974514 1.540250 4.677293 3.902460 0.000000 5.314906 5.245702 4.991780 4.307204 3.786062 0.980532 1.564776 4.765628 0.000000 3.924941 0.997341 4.809684 5.383844 4.413802 4.166054 3.529444 5.617882 4.796860 0.000000 4.687465 1.580359 5.701551 5.949520 4.994451 5.018725 4.381887 6.233019 5.572197 0.961482 0.000000 2.814522 4.732734 0.974806 5.848038 5.375397 4.100645 4.006603 5.413773 4.966073 5.264837 6.179709 0.000000 3.250893 5.130442 1.557853 5.622628 5.200321 3.526672 3.602298 5.266887 4.314466 5.504107 6.454556 0.973910 0.000000 6.530841 6.877686 5.044881 3.639325 3.895567 4.134460 3.991516 3.255230 4.217184 6.962594 7.831649 4.262879 3.668125 0.000000 5.803698 6.515513 4.322420 4.106411 4.144853 3.525597 3.545685 3.805638 3.717207 6.607392 7.519648 3.595784 2.872446 0.976164 0.000000 6.944742 6.996530 5.627089 3.213519 3.549303 3.937283 3.801504 3.065420 3.806462 6.946367 7.776021 4.939809 4.299109 0.973977 1.555636 0.000000 7.807987 7.177114 6.836217 2.627882 3.073381 4.070244 3.848343 3.042023 3.575225 6.885275 7.580027 6.315610 5.704692 2.859429 3.293696 1.913354 0.000000 7.491125 6.519413 6.589474 1.629603 2.155805 4.033818 3.574648 2.142974 3.688977 6.253459 6.905787 6.087755 5.609591 2.992047 3.475588 2.211817 1.004168 0.000000 8.762527 8.031670 7.758648 3.091958 3.713797 5.004675 4.786021 3.503550 4.447700 7.721490 8.371451 7.200522 6.592295 3.469396 4.035811 2.533223 0.962244 1.574316 0.000000 3.952640 3.526391 3.042707 3.977427 3.477617 4.240775 3.545750 3.461918 4.977704 4.078498 4.865558 2.679588 3.110958 4.122806 3.964135 4.581507 5.483173 4.862031 6.287770 0.000000 3.411818 3.888893 2.169774 4.578193 4.099296 4.049237 3.556843 4.071863 4.858402 4.456596 5.319076 1.695194 2.194099 3.931767 3.581953 4.513287 5.658313 5.189947 6.505631 0.992424 0.000000 4.862711 4.376938 3.741340 3.552293 3.283587 4.634516 3.928003 2.855066 5.246878 4.855691 5.609081 3.169214 3.473284 3.625924 3.680929 4.118062 5.093844 4.452190 5.814201 0.974972 1.574813 0.000000 2.842706 1.672012 3.428111 5.987787 5.179750 5.111772 4.505007 5.772722 5.988967 2.652568 3.191692 3.861423 4.526530 6.706760 6.332387 7.051357 7.636197 6.988815 8.502613 2.831919 3.054550 3.745494 0.000000 3.196092 2.199409 3.221172 5.314218 4.591737 4.927955 4.249292 4.989617 5.778935 3.078099 3.708240 3.411167 4.084429 5.953839 5.662735 6.342891 7.021660 6.351744 7.861528 1.929682 2.288593 2.804511 0.974021 0.000000 1.905661 2.144562 2.705851 6.401875 5.594288 4.879108 4.440621 6.183332 5.817700 3.016177 3.661527 3.317390 3.994384 6.643565 6.143677 7.040339 7.761627 7.218680 8.668931 3.052745 2.954375 4.015896 0.975177 1.545039 0.000000 7.079166 6.699487 6.613874 4.300266 4.095844 2.733886 3.032865 4.936806 1.781333 6.159060 6.826098 6.440039 5.719911 4.459181 4.245967 3.718791 2.762500 3.187760 3.381906 6.196150 6.192845 6.239717 7.525171 7.223304 7.463355 0.000000 7.349378 6.869455 6.683308 3.635591 3.626971 3.105833 3.199851 4.241637 2.297188 6.407195 7.091433 6.376862 5.671599 3.810001 3.787781 2.967986 1.795336 2.324677 2.410595 5.930859 5.987239 5.826663 7.579112 7.160075 7.584734 0.980771 0.000000 7.810655 7.589946 7.344162 5.137009 5.009251 3.494374 3.926170 5.774285 2.527462 7.022771 7.669417 7.172123 6.390727 5.039110 4.821425 4.268851 3.281469 3.881297 3.718280 7.104706 7.049207 7.131670 8.427720 8.144847 8.321659 0.960335 1.564318 0.000000 6.496878 5.968015 5.171609 2.849954 3.135091 5.168150 4.530127 1.923044 5.488211 6.252587 6.982478 4.413955 4.386858 2.664363 3.210643 3.068862 4.068114 3.484204 4.574701 2.805501 3.178719 1.886761 5.579031 4.655100 5.850953 5.970714 5.302358 6.773504 0.000000 7.234132 6.779131 5.819891 3.565238 3.979297 6.094875 5.484321 2.606401 6.397998 7.119536 7.823105 5.001309 5.022437 3.147610 3.796562 3.618974 4.682792 4.153348 5.051833 3.507242 3.840917 2.538559 6.260639 5.304881 6.546955 6.794355 6.069251 7.555508 0.961788 0.000000 6.395376 6.242900 4.954234 2.993988 3.288163 4.699131 4.216575 2.238024 4.959183 6.463528 7.264466 4.145259 3.915457 1.676985 2.276586 2.190325 3.512697 3.144015 4.069074 3.117483 3.230233 2.347689 5.912100 5.037150 6.042435 5.384406 4.708083 6.125475 0.996136 1.572571 0.000000 2.659312 3.098862 3.678679 6.290031 5.401241 2.827265 2.935341 6.510497 3.594032 2.851816 3.586843 4.339015 4.257321 6.473631 5.781219 6.510896 6.756214 6.502572 7.692321 4.709980 4.486440 5.529724 3.849651 4.227188 3.399974 5.301407 5.819081 5.977033 6.812941 7.725025 6.615526 0.000000 3.166410 3.557632 3.706812 5.688034 4.855973 1.888596 2.163861 5.955909 2.633518 3.228677 4.032983 4.190644 3.912374 5.732448 5.040214 5.695494 5.890950 5.717695 6.824220 4.563765 4.326476 5.269537 4.306392 4.485875 3.916160 4.358868 4.886220 5.029426 6.331955 7.261527 6.035153 0.975902 0.000000 3.025011 2.324231 4.084238 5.946649 5.003990 3.117623 2.933171 6.208029 3.830207 1.920386 2.622450 4.694160 4.719789 6.659607 6.077590 6.652049 6.740419 6.359884 7.652012 4.514976 4.495004 5.343576 3.408603 3.842484 3.187775 5.438185 5.898146 6.186128 6.672269 7.591586 6.601793 0.974104 1.550182 0.000000 4.520406 5.938848 3.236721 5.176974 4.879221 2.667799 3.072873 5.032868 3.121491 6.017319 6.969523 2.817481 1.866133 2.824473 1.857315 3.175861 4.458630 4.647733 5.324087 4.134721 3.482003 4.285177 5.795880 5.360786 5.361846 4.232209 4.199515 4.766354 4.565256 5.266265 3.803765 4.487188 3.782796 5.020260 0.000000 4.981034 6.698278 3.788617 5.998874 5.729013 3.152936 3.761667 5.899849 3.470883 6.737443 7.682345 3.460453 2.490763 3.431170 2.476796 3.722218 4.955888 5.296877 5.766367 5.069396 4.366164 5.229840 6.580260 6.210897 6.063005 4.452243 4.518865 4.813902 5.438680 6.090400 4.618650 4.888169 4.173292 5.543027 0.961945 0.000000 4.279180 5.334599 3.349514 4.785183 4.362657 1.677435 2.189747 4.805939 2.184949 5.283809 6.216996 3.136443 2.303863 3.170515 2.313546 3.279070 4.159344 4.289393 5.080923 4.045703 3.540603 4.306391 5.449638 5.101970 5.065486 3.508992 3.615329 4.119792 4.701395 5.515596 4.029273 3.731048 2.931842 4.227102 0.995782 1.574113 0.000000 4.587146 2.980655 4.352337 2.772563 1.834179 2.707590 1.722219 3.009346 3.165516 2.786617 3.542741 4.291526 4.226339 4.380677 4.223367 4.262907 4.212829 3.542011 5.052630 2.695039 3.177628 3.045954 3.666583 3.280580 3.970160 4.224480 4.133503 5.181127 3.844509 4.783148 3.924318 3.660515 3.263880 3.227529 4.244218 5.099269 3.579237 0.000000 4.424036 2.220384 4.582846 3.544832 2.570133 3.119114 2.216263 3.832521 3.620306 1.867611 2.574634 4.708944 4.754391 5.338063 5.125445 5.226119 5.077782 4.400396 5.896371 3.131829 3.639831 3.657575 3.268004 3.115998 3.652121 4.769534 4.820168 5.702945 4.684593 5.596449 4.845490 3.314080 3.134670 2.663839 4.930274 5.743299 4.201816 0.976072 0.000000 0.996976 3.120539 2.383783 6.741003 5.905876 3.653148 3.680568 6.720056 4.589661 3.399740 4.184904 3.246280 3.444750 6.424070 5.684120 6.706439 7.368724 7.080126 8.328507 4.135347 3.696892 5.037844 3.079063 3.471127 2.300823 6.367234 6.728879 7.079323 6.563120 7.380740 6.411995 1.669955 2.240446 2.146084 4.329400 4.766973 3.888151 4.145954 3.918526 0.000000 4.139771 2.875224 3.688848 3.032187 2.239361 3.097408 2.199256 2.942618 3.720573 3.018875 3.830972 3.547461 3.633427 4.122430 3.951472 4.223643 4.573712 3.901416 5.421268 1.704511 2.249450 2.144858 3.087557 2.516149 3.386589 4.889947 4.722522 5.838083 3.282476 4.191700 3.446215 3.840134 3.547907 3.490273 4.015045 4.934754 3.539202 0.991854 1.564653 3.905578 0.000000 0.961729 4.101756 2.519290 8.024884 7.233134 5.094588 5.156371 7.872352 6.040754 4.606223 5.276380 3.491548 3.918205 7.359851 6.588399 7.793987 8.686932 8.408946 9.645105 4.864691 4.286120 5.767693 3.525585 3.992272 2.565220 7.818069 8.148698 8.497888 7.408500 8.118660 7.287146 3.146429 3.759821 3.596280 5.181657 5.514680 4.988241 5.517838 5.303501 1.574917 5.097514 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6347,.0817,1.3819;3.0604,.1585,-1.9738;2.2293,-.9381,2.0631;-2.43,-.676,-2.1706;-1.5423,-.2641,-2.1611;-.2142,1.9201,.5503;-.1608,1.3199,-.2341;-2.2855,-1.5608,-1.7886;-1.0055,2.4777,.3941;2.6789,1.0171,-2.3081;3.1231,1.2298,-3.1339;1.424,-1.4799,2.1538;.7285,-.8795,2.4766;-2.7657,-1.2168,1.4126;-2.086,-.7346,1.921;-3.2676,-.5367,.9287;-3.9376,.6126,-.4465;-3.4089,.1551,-1.1674;-4.8613,.5551,-.71;.8397,-2.078,-.392;1.0074,-1.9404,.5764;.0173,-2.5977,-.4569;3.4403,-1.2343,-1.1303;2.6397,-1.7779,-1.0194;3.6653,-.9339,-.2302;-2.6611,3.0178,.0191;-3.2264,2.2322,-.1394;-3.2181,3.6994,.4031;-1.8485,-2.8781,-.4575;-2.2422,-3.752,-.3779;-2.187,-2.3379,.3079;2.5788,2.25,.2615;1.6239,2.3398,.4418;2.6432,2.0504,-.6898;-.7093,.3023,2.613;-.8509,.796,3.4264;-.5199,.9681,1.8971;.1112,.2436,-1.5507;.8819,.5817,-2.0451;3.2723,.9447,1.0387;.4182,-.602,-1.1329;4.4221,.2905,1.8931; 0.4104477 0.2485294 0.2329305 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= 476 RedAO= T EigKep= 1.59D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69494417460 -1070.69494417 1 1.067238770276e+03 -5.125448586524e+03 1.691267914878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. 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= 113526 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.20D+01 1.24D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.63D+00 1.73D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.65D-02 1.49D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.79D-05 9.66D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.00D-07 2.38D-05. 75 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.75D-11 6.00D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.00D-14 2.28D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 5.41D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 711 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.466 -0.973 123.206 0.053 0.458 120.223 149.370 -0.520 147.536 -0.300 1.151 145.540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13976.700S Tue Nov 5 02:42:15 2024 -19.14241 -19.14234 -19.13795 -19.13662 -19.13588 -19.13420 -19.12494 -19.12483 -19.11817 -19.11792 -19.11758 -19.11754 -19.11580 -19.10810 -1.03908 -1.03431 -1.03240 -1.02816 -1.02555 -1.02231 -1.01875 -1.01270 -1.00568 -1.00387 -1.00327 -0.99939 -0.99662 -0.98853 -0.55946 -0.55695 -0.55658 -0.55292 -0.55109 -0.55013 -0.54101 -0.53946 -0.53568 -0.53130 -0.52724 -0.52646 -0.52474 -0.52132 -0.45336 -0.44603 -0.44281 -0.42666 -0.42148 -0.41653 -0.40878 -0.40066 -0.39743 -0.39090 -0.38477 -0.38070 -0.37565 -0.35777 -0.34223 -0.33801 -0.33610 -0.33421 -0.33337 -0.33189 -0.32760 -0.32331 -0.32137 -0.31817 -0.31695 -0.31561 -0.31460 -0.30636 -0.01088 0.01049 0.02189 0.02328 0.03477 0.04495 0.06426 0.06794 0.08350 0.08767 0.09069 0.10269 0.10555 0.10995 0.11441 0.11706 0.11875 0.12422 0.13216 0.13931 0.14457 0.14956 0.15422 0.15871 0.16401 0.16842 0.17074 0.17536 0.17992 0.18662 0.19027 0.19629 0.20069 0.20194 0.21322 0.21449 0.21678 0.22282 0.22623 0.22807 0.23001 0.23351 0.23850 0.24332 0.24690 0.25206 0.25642 0.26040 0.26132 0.26487 0.26602 0.26805 0.27424 0.27572 0.27641 0.27915 0.28317 0.28745 0.28968 0.29475 0.29729 0.29992 0.30579 0.30805 0.31185 0.31713 0.33150 0.33983 0.34442 0.35080 0.36505 0.38526 0.39394 0.40854 0.44054 0.44674 0.45086 0.45338 0.45661 0.46517 0.47866 0.48833 0.49817 0.50908 0.51906 0.53268 0.53891 0.54102 0.55340 0.55991 0.56549 0.57064 0.57718 0.58204 0.58442 0.59029 0.59737 0.60594 0.61032 0.61557 0.61967 0.63572 0.63622 0.64125 0.65160 0.65722 0.66162 0.67300 0.68180 0.69855 0.71067 0.71740 0.93200 0.93289 0.94678 0.95572 0.96415 0.96610 0.97780 0.98433 0.99138 0.99646 1.00443 1.00849 1.01173 1.01533 1.01641 1.03392 1.03630 1.04379 1.04474 1.04843 1.05215 1.05586 1.06234 1.06742 1.07217 1.07980 1.08180 1.08457 1.08747 1.09709 1.10436 1.10925 1.11209 1.12418 1.12983 1.13574 1.14969 1.15402 1.15964 1.16499 1.17890 1.20433 1.23749 1.24437 1.25943 1.26876 1.27159 1.28453 1.29051 1.30066 1.30747 1.31026 1.31653 1.32184 1.33335 1.34276 1.35226 1.36427 1.37092 1.37567 1.38222 1.39479 1.40284 1.40463 1.41771 1.43134 1.43796 1.44050 1.44727 1.45954 1.46968 1.47272 1.47732 1.48452 1.49446 1.50067 1.51099 1.51702 1.53031 1.53313 1.55638 1.56336 1.56421 1.57868 1.58255 1.59838 1.60589 1.61345 1.62063 1.63092 1.64741 1.65962 1.67698 1.68128 1.69699 1.71724 1.72537 1.73310 1.74629 1.74991 1.75608 1.77129 1.78084 1.80063 1.80250 1.80470 1.81586 1.82441 1.83007 1.84429 1.86768 1.88961 2.01489 2.02210 2.02317 2.03569 2.04006 2.04608 2.16774 2.19928 2.20966 2.23413 2.24433 2.25254 2.25750 2.27507 2.29159 2.30574 2.31816 2.32288 2.33431 2.34895 2.35877 2.38262 2.38709 2.40494 2.42481 2.43123 2.44431 2.45288 2.49432 2.50375 2.51105 2.52425 2.53344 2.55468 2.64057 2.64681 2.65219 2.66574 2.67116 2.68804 2.70130 2.70698 2.71567 2.72918 2.74077 2.75150 2.75362 2.77135 2.79449 2.80261 2.83096 2.85293 2.86273 2.88801 2.89798 2.93451 3.05890 3.06494 3.07291 3.07693 3.07854 3.08585 3.10012 3.11416 3.11545 3.11860 3.12218 3.12450 3.12701 3.13780 3.13901 3.14547 3.14889 3.15562 3.16132 3.16916 3.17183 3.18294 3.18743 3.19709 3.20250 3.20855 3.22607 3.22981 3.28824 3.29583 3.30336 3.30730 3.30929 3.31265 3.32990 3.33241 3.34225 3.34557 3.34997 3.36567 3.37405 3.39021 3.66678 3.67195 3.68054 3.69170 3.70385 3.71922 3.72738 3.73580 3.75176 3.75911 3.76228 3.77903 3.78064 3.79609 3.88517 3.89982 3.91047 3.91180 3.91365 3.91647 3.92370 3.92911 3.93243 3.93858 3.94512 3.97232 3.98291 4.00656 4.96125 5.00468 5.00814 5.01343 5.02294 5.02619 5.03451 5.03675 5.04789 5.05236 5.06283 5.09777 5.12413 5.14066 5.38207 5.38810 5.39085 5.40299 5.41690 5.43112 5.43995 5.44571 5.45614 5.47808 5.48548 5.50642 5.51711 5.53267 5.64867 5.65118 5.66115 5.66651 5.67343 5.67554 5.68334 5.68849 5.69724 5.71634 5.72381 5.73066 5.74988 5.76175 49.87041 49.89712 49.90206 49.91040 49.91297 49.91752 49.93370 49.94009 49.94338 49.94926 49.95494 49.95902 49.96986 49.98111 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 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 H H -0.762926 0.406125 0.345654 -0.640114 0.344300 -0.798385 0.384764 0.335682 0.440631 -0.768809 0.320280 -0.655509 0.353372 -0.674142 0.379894 0.339003 -0.742511 0.423793 0.289306 -0.823353 0.392500 0.406996 -0.621219 0.333955 0.335887 -0.676301 0.376059 0.282385 -0.748287 0.301701 0.403838 -0.639224 0.340792 0.334648 -0.735617 0.293264 0.395562 -0.781072 0.386810 0.410452 0.403639 0.306177 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.046296 0.039868 0.027010 -0.042405 0.043517 0.044755 -0.029411 -0.023857 0.048623 -0.017858 -0.042748 0.036216 -0.046791 0.009378 0.00000 -1.00714047e+00 8.70479928e-01 3.83395660e-01 1.32465841e+02 -9.73475605e-01 1.23205649e+02 5.30084782e-02 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF6/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 14H2O CONF6 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1296.2918653065 42 42 42 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) -0.0449081103 0.000000 3.405365 0.000000 1.865266 4.264956 0.000000 7.069268 5.556911 6.300945 0.000000 6.282807 4.625872 5.702900 0.978593 0.000000 4.345749 4.494186 4.053302 4.364917 3.726420 0.000000 4.307036 3.840795 4.011097 3.589260 2.851486 0.989125 0.000000 6.913640 5.618619 5.967128 0.974514 1.540250 4.677293 3.902460 0.000000 5.314906 5.245702 4.991780 4.307204 3.786062 0.980532 1.564776 4.765628 0.000000 3.924941 0.997341 4.809684 5.383844 4.413802 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0.4104477 0.2485294 0.2329305 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= 476 RedAO= T EigKep= 1.59D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69494417462 -1070.69494417 1 1.067238692080e+03 -5.125448571037e+03 1.691267977586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT119.300S Tue Nov 5 02:42:30 2024 -19.14241 -19.14234 -19.13795 -19.13662 -19.13587 -19.13420 -19.12494 -19.12483 -19.11817 -19.11792 -19.11758 -19.11754 -19.11580 -19.10810 -1.03908 -1.03431 -1.03239 -1.02816 -1.02554 -1.02231 -1.01875 -1.01270 -1.00568 -1.00387 -1.00327 -0.99939 -0.99662 -0.98853 -0.55946 -0.55695 -0.55658 -0.55292 -0.55109 -0.55013 -0.54101 -0.53946 -0.53568 -0.53130 -0.52724 -0.52646 -0.52474 -0.52132 -0.45336 -0.44603 -0.44281 -0.42666 -0.42148 -0.41653 -0.40878 -0.40066 -0.39743 -0.39090 -0.38477 -0.38070 -0.37565 -0.35777 -0.34223 -0.33801 -0.33610 -0.33421 -0.33337 -0.33189 -0.32760 -0.32331 -0.32137 -0.31817 -0.31695 -0.31561 -0.31460 -0.30636 -0.01088 0.01049 0.02189 0.02328 0.03477 0.04495 0.06426 0.06794 0.08350 0.08767 0.09069 0.10269 0.10555 0.10995 0.11441 0.11706 0.11875 0.12422 0.13216 0.13931 0.14457 0.14956 0.15422 0.15871 0.16401 0.16842 0.17074 0.17536 0.17992 0.18662 0.19027 0.19629 0.20069 0.20194 0.21322 0.21449 0.21678 0.22282 0.22623 0.22807 0.23001 0.23351 0.23850 0.24332 0.24690 0.25206 0.25642 0.26040 0.26132 0.26487 0.26602 0.26805 0.27424 0.27572 0.27641 0.27915 0.28317 0.28745 0.28968 0.29475 0.29729 0.29992 0.30579 0.30806 0.31185 0.31713 0.33150 0.33983 0.34442 0.35080 0.36505 0.38526 0.39394 0.40854 0.44054 0.44674 0.45086 0.45338 0.45661 0.46517 0.47866 0.48833 0.49817 0.50908 0.51906 0.53268 0.53891 0.54102 0.55340 0.55991 0.56549 0.57064 0.57718 0.58204 0.58442 0.59029 0.59737 0.60594 0.61032 0.61557 0.61967 0.63572 0.63622 0.64125 0.65160 0.65722 0.66162 0.67300 0.68180 0.69855 0.71067 0.71740 0.93200 0.93289 0.94678 0.95572 0.96415 0.96610 0.97780 0.98433 0.99138 0.99646 1.00443 1.00849 1.01173 1.01533 1.01641 1.03392 1.03630 1.04379 1.04474 1.04843 1.05215 1.05586 1.06234 1.06742 1.07217 1.07980 1.08180 1.08457 1.08747 1.09709 1.10436 1.10925 1.11209 1.12418 1.12983 1.13574 1.14969 1.15402 1.15964 1.16499 1.17890 1.20433 1.23749 1.24437 1.25943 1.26876 1.27159 1.28453 1.29051 1.30066 1.30747 1.31026 1.31653 1.32184 1.33335 1.34276 1.35226 1.36427 1.37092 1.37567 1.38222 1.39479 1.40284 1.40463 1.41771 1.43134 1.43796 1.44050 1.44728 1.45954 1.46968 1.47272 1.47732 1.48452 1.49446 1.50067 1.51099 1.51702 1.53031 1.53313 1.55638 1.56336 1.56421 1.57868 1.58255 1.59838 1.60589 1.61345 1.62064 1.63092 1.64741 1.65962 1.67698 1.68128 1.69699 1.71724 1.72537 1.73310 1.74629 1.74991 1.75608 1.77129 1.78084 1.80063 1.80250 1.80470 1.81586 1.82441 1.83007 1.84429 1.86768 1.88961 2.01489 2.02210 2.02317 2.03569 2.04006 2.04608 2.16774 2.19928 2.20966 2.23413 2.24433 2.25254 2.25750 2.27507 2.29159 2.30574 2.31816 2.32288 2.33431 2.34895 2.35877 2.38262 2.38709 2.40494 2.42481 2.43123 2.44431 2.45288 2.49432 2.50375 2.51105 2.52425 2.53344 2.55468 2.64057 2.64681 2.65219 2.66574 2.67116 2.68804 2.70130 2.70698 2.71567 2.72918 2.74077 2.75150 2.75362 2.77135 2.79449 2.80261 2.83096 2.85293 2.86273 2.88801 2.89798 2.93451 3.05890 3.06495 3.07291 3.07693 3.07854 3.08585 3.10012 3.11416 3.11545 3.11860 3.12218 3.12451 3.12701 3.13780 3.13902 3.14547 3.14889 3.15562 3.16132 3.16916 3.17183 3.18294 3.18743 3.19709 3.20250 3.20855 3.22607 3.22982 3.28824 3.29583 3.30336 3.30730 3.30929 3.31265 3.32990 3.33241 3.34225 3.34557 3.34997 3.36567 3.37405 3.39021 3.66678 3.67195 3.68054 3.69170 3.70385 3.71922 3.72738 3.73580 3.75176 3.75911 3.76228 3.77903 3.78064 3.79609 3.88517 3.89982 3.91047 3.91180 3.91365 3.91647 3.92370 3.92911 3.93243 3.93858 3.94512 3.97232 3.98291 4.00656 4.96125 5.00468 5.00814 5.01343 5.02294 5.02619 5.03451 5.03675 5.04789 5.05236 5.06283 5.09777 5.12413 5.14066 5.38207 5.38810 5.39085 5.40299 5.41690 5.43112 5.43995 5.44571 5.45614 5.47808 5.48548 5.50642 5.51711 5.53267 5.64867 5.65118 5.66115 5.66651 5.67343 5.67554 5.68334 5.68849 5.69724 5.71634 5.72381 5.73066 5.74988 5.76175 49.87041 49.89712 49.90206 49.91040 49.91297 49.91753 49.93371 49.94009 49.94338 49.94926 49.95494 49.95902 49.96986 49.98111 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 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 H H -0.762923 0.406124 0.345653 -0.640114 0.344300 -0.798384 0.384764 0.335682 0.440630 -0.768808 0.320279 -0.655508 0.353371 -0.674143 0.379894 0.339004 -0.742509 0.423792 0.289306 -0.823352 0.392500 0.406995 -0.621219 0.333955 0.335887 -0.676301 0.376059 0.282385 -0.748285 0.301700 0.403837 -0.639224 0.340792 0.334648 -0.735616 0.293264 0.395562 -0.781072 0.386810 0.410452 0.403639 0.306176 -0.00000 -2.5599 2.2125 0.9745 3.5211 -75.9548 -92.4955 -89.8684 0.1805 -2.6939 6.0861 10.1515 -6.3893 -3.7622 0.1805 -2.6939 6.0861 -59.9193 -23.6072 16.6147 -73.6806 48.7124 7.6610 41.8973 44.5851 -2.8912 -26.0758 -2716.2813 -1405.5053 -1164.4367 -61.1066 205.4586 -18.6184 70.3726 -153.1171 32.8688 -774.6587 -726.1832 -509.9979 -3.8799 -46.1752 34.5439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6949442 RMSD=9.200e-09 Dipole=-0.2906877,0.8119115,-1.0841375 Quadrupole=-6.961762,6.9490091,0.0127529,-2.0562268,-2.8543468,-2.7252107 PG=C01 [X(H28O14)] 0 2.0023400838 -3.3331264899 -0.2066675371 0 -1.0639964031 -3.2464458698 1.2720409223 0 2.7227456059 -1.6469362172 0.1353761287 0 -2.1282093568 2.2076007639 1.2811020279 0 -2.0993067241 1.2566977228 1.0517737105 0 -0.4272661209 -0.1810040781 -1.9521405652 0 -0.8241617717 -0.1936060059 -1.0462248768 0 -1.3689154946 2.3309218966 1.8793852774 0 -0.9943837974 0.4261177109 -2.4729313742 0 -1.8251321263 -3.129135375 0.6383227023 0 -2.531185655 -3.717329539 0.9211019383 0 2.8575476862 -0.730856838 0.4401285476 0 2.7073186244 -0.1622363138 -0.3361459322 0 1.1322367997 3.1373890785 -0.0416484907 0 1.5126484746 2.4361935244 -0.6042386013 0 0.293968811 3.3931945489 -0.46650269 0 -1.5631084612 3.5797955608 -0.887654468 0 -1.8592433929 3.084451652 -0.0658932361 0 -1.9783011937 4.4468436295 -0.845755104 0 0.7906328756 -0.3653654247 2.1058031979 0 1.6044745286 -0.4304032832 1.5415895811 0 0.7771768567 0.5411317005 2.4644844509 0 0.3756288394 -3.1666813568 2.1186463428 0 0.5297840024 -2.2520232614 2.4158884224 0 1.07084432 -3.3349194817 1.4558177254 0 -1.9421614504 1.8395380136 -2.9993427465 0 -1.8581289427 2.5498144832 -2.3282559488 0 -2.0439654031 2.2636635063 -3.8549106693 0 0.4714113573 2.4026802279 2.4326887146 0 0.8402651931 3.0007593746 3.0894114465 0 0.8128957904 2.7013359328 1.5458518959 0 -0.1796331506 -2.9848386441 -1.6864066084 0 -0.2844619383 -2.0637832072 -1.9914516173 0 -0.8973435468 -3.1258625874 -1.0430697342 0 1.9645057313 0.9565509532 -1.6319068537 0 2.4137093053 1.0833301876 -2.4730261808 0 1.0918284532 0.5199281114 -1.8303437813 0 -1.4173875206 -0.3736082468 0.5605483445 0 -1.8178448243 -1.2616081766 0.6222440976 0 1.2359574963 -3.2364169367 -0.836958175 0 -0.6071866033 -0.4112255535 1.1314550499 0 2.5323939993 -4.0722537438 -0.5191662776 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0023,-3.3331,-.2067;-1.064,-3.2464,1.272;2.7227,-1.6469,.1354;-2.1282,2.2076,1.2811;-2.0993,1.2567,1.0518;-.4273,-.181,-1.9521;-.8242,-.1936,-1.0462;-1.3689,2.3309,1.8794;-.9944,.4261,-2.4729;-1.8251,-3.1291,.6383;-2.5312,-3.7173,.9211;2.8575,-.7309,.4401;2.7073,-.1622,-.3361;1.1322,3.1374,-.0416;1.5126,2.4362,-.6042;.294,3.3932,-.4665;-1.5631,3.5798,-.8877;-1.8592,3.0845,-.0659;-1.9783,4.4468,-.8458;.7906,-.3654,2.1058;1.6045,-.4304,1.5416;.7772,.5411,2.4645;.3756,-3.1667,2.1186;.5298,-2.252,2.4159;1.0708,-3.3349,1.4558;-1.9422,1.8395,-2.9993;-1.8581,2.5498,-2.3283;-2.044,2.2637,-3.8549;.4714,2.4027,2.4327;.8403,3.0008,3.0894;.8129,2.7013,1.5459;-.1796,-2.9848,-1.6864;-.2845,-2.0638,-1.9915;-.8973,-3.1259,-1.0431;1.9645,.9566,-1.6319;2.4137,1.0833,-2.473;1.0918,.5199,-1.8303;-1.4174,-.3736,.5605;-1.8178,-1.2616,.6222;1.236,-3.2364,-.837;-.6072,-.4112,1.1315;2.5324,-4.0723,-.5192; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF6/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 14H2O CONF6 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1296.2918653065 42 42 42 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) -0.0449081103 0.000000 3.405365 0.000000 1.865266 4.264956 0.000000 7.069268 5.556911 6.300945 0.000000 6.282807 4.625872 5.702900 0.978593 0.000000 4.345749 4.494186 4.053302 4.364917 3.726420 0.000000 4.307036 3.840795 4.011097 3.589260 2.851486 0.989125 0.000000 6.913640 5.618619 5.967128 0.974514 1.540250 4.677293 3.902460 0.000000 5.314906 5.245702 4.991780 4.307204 3.786062 0.980532 1.564776 4.765628 0.000000 3.924941 0.997341 4.809684 5.383844 4.413802 4.166054 3.529444 5.617882 4.796860 0.000000 4.687465 1.580359 5.701551 5.949520 4.994451 5.018725 4.381887 6.233019 5.572197 0.961482 0.000000 2.814522 4.732734 0.974806 5.848038 5.375397 4.100645 4.006603 5.413773 4.966073 5.264837 6.179709 0.000000 3.250893 5.130442 1.557853 5.622628 5.200321 3.526672 3.602298 5.266887 4.314466 5.504107 6.454556 0.973910 0.000000 6.530841 6.877686 5.044881 3.639325 3.895567 4.134460 3.991516 3.255230 4.217184 6.962594 7.831649 4.262879 3.668125 0.000000 5.803698 6.515513 4.322420 4.106411 4.144853 3.525597 3.545685 3.805638 3.717207 6.607392 7.519648 3.595784 2.872446 0.976164 0.000000 6.944742 6.996530 5.627089 3.213519 3.549303 3.937283 3.801504 3.065420 3.806462 6.946367 7.776021 4.939809 4.299109 0.973977 1.555636 0.000000 7.807987 7.177114 6.836217 2.627882 3.073381 4.070244 3.848343 3.042023 3.575225 6.885275 7.580027 6.315610 5.704692 2.859429 3.293696 1.913354 0.000000 7.491125 6.519413 6.589474 1.629603 2.155805 4.033818 3.574648 2.142974 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6347,.0817,1.3819;3.0604,.1585,-1.9738;2.2293,-.9381,2.0631;-2.43,-.676,-2.1706;-1.5423,-.2641,-2.1611;-.2142,1.9201,.5503;-.1608,1.3199,-.2341;-2.2855,-1.5608,-1.7886;-1.0055,2.4777,.3941;2.6789,1.0171,-2.3081;3.1231,1.2298,-3.1339;1.424,-1.4799,2.1538;.7285,-.8795,2.4766;-2.7657,-1.2168,1.4126;-2.086,-.7346,1.921;-3.2676,-.5367,.9287;-3.9376,.6126,-.4465;-3.4089,.1551,-1.1674;-4.8613,.5551,-.71;.8397,-2.078,-.392;1.0074,-1.9404,.5764;.0173,-2.5977,-.4569;3.4403,-1.2343,-1.1303;2.6397,-1.7779,-1.0194;3.6653,-.9339,-.2302;-2.6611,3.0178,.0191;-3.2264,2.2322,-.1394;-3.2181,3.6994,.4031;-1.8485,-2.8781,-.4575;-2.2422,-3.752,-.3779;-2.187,-2.3379,.3079;2.5788,2.25,.2615;1.6239,2.3398,.4418;2.6432,2.0504,-.6898;-.7093,.3023,2.613;-.8509,.796,3.4264;-.5199,.9681,1.8971;.1112,.2436,-1.5507;.8819,.5817,-2.0451;3.2723,.9447,1.0387;.4182,-.602,-1.1329;4.4221,.2905,1.8931; 0.4104477 0.2485294 0.2329305 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= 476 RedAO= T EigKep= 1.59D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69494417462 -1070.69494417 1 1.067238692080e+03 -5.125448571037e+03 1.691267977586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT10752S Tue Nov 5 03:08:25 2024 -19.14241 -19.14234 -19.13795 -19.13662 -19.13587 -19.13420 -19.12494 -19.12483 -19.11817 -19.11792 -19.11758 -19.11754 -19.11580 -19.10810 -1.03908 -1.03431 -1.03239 -1.02816 -1.02554 -1.02231 -1.01875 -1.01270 -1.00568 -1.00387 -1.00327 -0.99939 -0.99662 -0.98853 -0.55946 -0.55695 -0.55658 -0.55292 -0.55109 -0.55013 -0.54101 -0.53946 -0.53568 -0.53130 -0.52724 -0.52646 -0.52474 -0.52132 -0.45336 -0.44603 -0.44281 -0.42666 -0.42148 -0.41653 -0.40878 -0.40066 -0.39743 -0.39090 -0.38477 -0.38070 -0.37565 -0.35777 -0.34223 -0.33801 -0.33610 -0.33421 -0.33337 -0.33189 -0.32760 -0.32331 -0.32137 -0.31817 -0.31695 -0.31561 -0.31460 -0.30636 -0.01088 0.01049 0.02189 0.02328 0.03477 0.04495 0.06426 0.06794 0.08350 0.08767 0.09069 0.10269 0.10555 0.10995 0.11441 0.11706 0.11875 0.12422 0.13216 0.13931 0.14457 0.14956 0.15422 0.15871 0.16401 0.16842 0.17074 0.17536 0.17992 0.18662 0.19027 0.19629 0.20069 0.20194 0.21322 0.21449 0.21678 0.22282 0.22623 0.22807 0.23001 0.23351 0.23850 0.24332 0.24690 0.25206 0.25642 0.26040 0.26132 0.26487 0.26602 0.26805 0.27424 0.27572 0.27641 0.27915 0.28317 0.28745 0.28968 0.29475 0.29729 0.29992 0.30579 0.30806 0.31185 0.31713 0.33150 0.33983 0.34442 0.35080 0.36505 0.38526 0.39394 0.40854 0.44054 0.44674 0.45086 0.45338 0.45661 0.46517 0.47866 0.48833 0.49817 0.50908 0.51906 0.53268 0.53891 0.54102 0.55340 0.55991 0.56549 0.57064 0.57718 0.58204 0.58442 0.59029 0.59737 0.60594 0.61032 0.61557 0.61967 0.63572 0.63622 0.64125 0.65160 0.65722 0.66162 0.67300 0.68180 0.69855 0.71067 0.71740 0.93200 0.93289 0.94678 0.95572 0.96415 0.96610 0.97780 0.98433 0.99138 0.99646 1.00443 1.00849 1.01173 1.01533 1.01641 1.03392 1.03630 1.04379 1.04474 1.04843 1.05215 1.05586 1.06234 1.06742 1.07217 1.07980 1.08180 1.08457 1.08747 1.09709 1.10436 1.10925 1.11209 1.12418 1.12983 1.13574 1.14969 1.15402 1.15964 1.16499 1.17890 1.20433 1.23749 1.24437 1.25943 1.26876 1.27159 1.28453 1.29051 1.30066 1.30747 1.31026 1.31653 1.32184 1.33335 1.34276 1.35226 1.36427 1.37092 1.37567 1.38222 1.39479 1.40284 1.40463 1.41771 1.43134 1.43796 1.44050 1.44728 1.45954 1.46968 1.47272 1.47732 1.48452 1.49446 1.50067 1.51099 1.51702 1.53031 1.53313 1.55638 1.56336 1.56421 1.57868 1.58255 1.59838 1.60589 1.61345 1.62064 1.63092 1.64741 1.65962 1.67698 1.68128 1.69699 1.71724 1.72537 1.73310 1.74629 1.74991 1.75608 1.77129 1.78084 1.80063 1.80250 1.80470 1.81586 1.82441 1.83007 1.84429 1.86768 1.88961 2.01489 2.02210 2.02317 2.03569 2.04006 2.04608 2.16774 2.19928 2.20966 2.23413 2.24433 2.25254 2.25750 2.27507 2.29159 2.30574 2.31816 2.32288 2.33431 2.34895 2.35877 2.38262 2.38709 2.40494 2.42481 2.43123 2.44431 2.45288 2.49432 2.50375 2.51105 2.52425 2.53344 2.55468 2.64057 2.64681 2.65219 2.66574 2.67116 2.68804 2.70130 2.70698 2.71567 2.72918 2.74077 2.75150 2.75362 2.77135 2.79449 2.80261 2.83096 2.85293 2.86273 2.88801 2.89798 2.93451 3.05890 3.06495 3.07291 3.07693 3.07854 3.08585 3.10012 3.11416 3.11545 3.11860 3.12218 3.12451 3.12701 3.13780 3.13902 3.14547 3.14889 3.15562 3.16132 3.16916 3.17183 3.18294 3.18743 3.19709 3.20250 3.20855 3.22607 3.22982 3.28824 3.29583 3.30336 3.30730 3.30929 3.31265 3.32990 3.33241 3.34225 3.34557 3.34997 3.36567 3.37405 3.39021 3.66678 3.67195 3.68054 3.69170 3.70385 3.71922 3.72738 3.73580 3.75176 3.75911 3.76228 3.77903 3.78064 3.79609 3.88517 3.89982 3.91047 3.91180 3.91365 3.91647 3.92370 3.92911 3.93243 3.93858 3.94512 3.97232 3.98291 4.00656 4.96125 5.00468 5.00814 5.01343 5.02294 5.02619 5.03451 5.03675 5.04789 5.05236 5.06283 5.09777 5.12413 5.14066 5.38207 5.38810 5.39085 5.40299 5.41690 5.43112 5.43995 5.44571 5.45614 5.47808 5.48548 5.50642 5.51711 5.53267 5.64867 5.65118 5.66115 5.66651 5.67343 5.67554 5.68334 5.68849 5.69724 5.71634 5.72381 5.73066 5.74988 5.76175 49.87041 49.89712 49.90206 49.91040 49.91297 49.91753 49.93371 49.94009 49.94338 49.94926 49.95494 49.95902 49.96986 49.98111 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 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 H H -0.762923 0.406124 0.345653 -0.640114 0.344300 -0.798384 0.384764 0.335682 0.440630 -0.768808 0.320279 -0.655508 0.353371 -0.674143 0.379894 0.339004 -0.742509 0.423792 0.289306 -0.823352 0.392500 0.406995 -0.621219 0.333955 0.335887 -0.676301 0.376059 0.282385 -0.748285 0.301700 0.403837 -0.639224 0.340792 0.334648 -0.735616 0.293264 0.395562 -0.781072 0.386810 0.410452 0.403639 0.306176 -0.00000 -2.5599 2.2125 0.9745 3.5211 -75.9548 -92.4955 -89.8684 0.1805 -2.6939 6.0861 10.1515 -6.3893 -3.7622 0.1805 -2.6939 6.0861 -59.9193 -23.6072 16.6147 -73.6806 48.7124 7.6610 41.8973 44.5851 -2.8912 -26.0758 -2716.2813 -1405.5053 -1164.4367 -61.1066 205.4586 -18.6184 70.3726 -153.1171 32.8688 -774.6587 -726.1832 -509.9979 -3.8799 -46.1752 34.5439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6949442 RMSD=9.200e-09 Dipole=-0.2906877,0.8119115,-1.0841375 Quadrupole=-6.961762,6.9490091,0.0127529,-2.0562268,-2.8543468,-2.7252107 PG=C01 [X(H28O14)] 0 2.0023400838 -3.3331264899 -0.2066675371 0 -1.0639964031 -3.2464458698 1.2720409223 0 2.7227456059 -1.6469362172 0.1353761287 0 -2.1282093568 2.2076007639 1.2811020279 0 -2.0993067241 1.2566977228 1.0517737105 0 -0.4272661209 -0.1810040781 -1.9521405652 0 -0.8241617717 -0.1936060059 -1.0462248768 0 -1.3689154946 2.3309218966 1.8793852774 0 -0.9943837974 0.4261177109 -2.4729313742 0 -1.8251321263 -3.129135375 0.6383227023 0 -2.531185655 -3.717329539 0.9211019383 0 2.8575476862 -0.730856838 0.4401285476 0 2.7073186244 -0.1622363138 -0.3361459322 0 1.1322367997 3.1373890785 -0.0416484907 0 1.5126484746 2.4361935244 -0.6042386013 0 0.293968811 3.3931945489 -0.46650269 0 -1.5631084612 3.5797955608 -0.887654468 0 -1.8592433929 3.084451652 -0.0658932361 0 -1.9783011937 4.4468436295 -0.845755104 0 0.7906328756 -0.3653654247 2.1058031979 0 1.6044745286 -0.4304032832 1.5415895811 0 0.7771768567 0.5411317005 2.4644844509 0 0.3756288394 -3.1666813568 2.1186463428 0 0.5297840024 -2.2520232614 2.4158884224 0 1.07084432 -3.3349194817 1.4558177254 0 -1.9421614504 1.8395380136 -2.9993427465 0 -1.8581289427 2.5498144832 -2.3282559488 0 -2.0439654031 2.2636635063 -3.8549106693 0 0.4714113573 2.4026802279 2.4326887146 0 0.8402651931 3.0007593746 3.0894114465 0 0.8128957904 2.7013359328 1.5458518959 0 -0.1796331506 -2.9848386441 -1.6864066084 0 -0.2844619383 -2.0637832072 -1.9914516173 0 -0.8973435468 -3.1258625874 -1.0430697342 0 1.9645057313 0.9565509532 -1.6319068537 0 2.4137093053 1.0833301876 -2.4730261808 0 1.0918284532 0.5199281114 -1.8303437813 0 -1.4173875206 -0.3736082468 0.5605483445 0 -1.8178448243 -1.2616081766 0.6222440976 0 1.2359574963 -3.2364169367 -0.836958175 0 -0.6071866033 -0.4112255535 1.1314550499 0 2.5323939993 -4.0722537438 -0.5191662776 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0023,-3.3331,-.2067;-1.064,-3.2464,1.272;2.7227,-1.6469,.1354;-2.1282,2.2076,1.2811;-2.0993,1.2567,1.0518;-.4273,-.181,-1.9521;-.8242,-.1936,-1.0462;-1.3689,2.3309,1.8794;-.9944,.4261,-2.4729;-1.8251,-3.1291,.6383;-2.5312,-3.7173,.9211;2.8575,-.7309,.4401;2.7073,-.1622,-.3361;1.1322,3.1374,-.0416;1.5126,2.4362,-.6042;.294,3.3932,-.4665;-1.5631,3.5798,-.8877;-1.8592,3.0845,-.0659;-1.9783,4.4468,-.8458;.7906,-.3654,2.1058;1.6045,-.4304,1.5416;.7772,.5411,2.4645;.3756,-3.1667,2.1186;.5298,-2.252,2.4159;1.0708,-3.3349,1.4558;-1.9422,1.8395,-2.9993;-1.8581,2.5498,-2.3283;-2.044,2.2637,-3.8549;.4714,2.4027,2.4327;.8403,3.0008,3.0894;.8129,2.7013,1.5459;-.1796,-2.9848,-1.6864;-.2845,-2.0638,-1.9915;-.8973,-3.1259,-1.0431;1.9645,.9566,-1.6319;2.4137,1.0833,-2.473;1.0918,.5199,-1.8303;-1.4174,-.3736,.5605;-1.8178,-1.2616,.6222;1.236,-3.2364,-.837;-.6072,-.4112,1.1315;2.5324,-4.0723,-.5192; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF6/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 14H2O CONF6 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1296.2918653065 42 42 42 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) -0.0449081103 0.000000 3.405365 0.000000 1.865266 4.264956 0.000000 7.069268 5.556911 6.300945 0.000000 6.282807 4.625872 5.702900 0.978593 0.000000 4.345749 4.494186 4.053302 4.364917 3.726420 0.000000 4.307036 3.840795 4.011097 3.589260 2.851486 0.989125 0.000000 6.913640 5.618619 5.967128 0.974514 1.540250 4.677293 3.902460 0.000000 5.314906 5.245702 4.991780 4.307204 3.786062 0.980532 1.564776 4.765628 0.000000 3.924941 0.997341 4.809684 5.383844 4.413802 4.166054 3.529444 5.617882 4.796860 0.000000 4.687465 1.580359 5.701551 5.949520 4.994451 5.018725 4.381887 6.233019 5.572197 0.961482 0.000000 2.814522 4.732734 0.974806 5.848038 5.375397 4.100645 4.006603 5.413773 4.966073 5.264837 6.179709 0.000000 3.250893 5.130442 1.557853 5.622628 5.200321 3.526672 3.602298 5.266887 4.314466 5.504107 6.454556 0.973910 0.000000 6.530841 6.877686 5.044881 3.639325 3.895567 4.134460 3.991516 3.255230 4.217184 6.962594 7.831649 4.262879 3.668125 0.000000 5.803698 6.515513 4.322420 4.106411 4.144853 3.525597 3.545685 3.805638 3.717207 6.607392 7.519648 3.595784 2.872446 0.976164 0.000000 6.944742 6.996530 5.627089 3.213519 3.549303 3.937283 3.801504 3.065420 3.806462 6.946367 7.776021 4.939809 4.299109 0.973977 1.555636 0.000000 7.807987 7.177114 6.836217 2.627882 3.073381 4.070244 3.848343 3.042023 3.575225 6.885275 7.580027 6.315610 5.704692 2.859429 3.293696 1.913354 0.000000 7.491125 6.519413 6.589474 1.629603 2.155805 4.033818 3.574648 2.142974 3.688977 6.253459 6.905787 6.087755 5.609591 2.992047 3.475588 2.211817 1.004168 0.000000 8.762527 8.031670 7.758648 3.091958 3.713797 5.004675 4.786021 3.503550 4.447700 7.721490 8.371451 7.200522 6.592295 3.469396 4.035811 2.533223 0.962244 1.574316 0.000000 3.952640 3.526391 3.042707 3.977427 3.477617 4.240775 3.545750 3.461918 4.977704 4.078498 4.865558 2.679588 3.110958 4.122806 3.964135 4.581507 5.483173 4.862031 6.287770 0.000000 3.411818 3.888893 2.169774 4.578193 4.099296 4.049237 3.556843 4.071863 4.858402 4.456596 5.319076 1.695194 2.194099 3.931767 3.581953 4.513287 5.658313 5.189947 6.505631 0.992424 0.000000 4.862711 4.376938 3.741340 3.552293 3.283587 4.634516 3.928003 2.855066 5.246878 4.855691 5.609081 3.169214 3.473284 3.625924 3.680929 4.118062 5.093844 4.452190 5.814201 0.974972 1.574813 0.000000 2.842706 1.672012 3.428111 5.987787 5.179750 5.111772 4.505007 5.772722 5.988967 2.652568 3.191692 3.861423 4.526530 6.706760 6.332387 7.051357 7.636197 6.988815 8.502613 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2.942618 3.720573 3.018875 3.830972 3.547461 3.633427 4.122430 3.951472 4.223643 4.573712 3.901416 5.421268 1.704511 2.249450 2.144858 3.087557 2.516149 3.386589 4.889947 4.722522 5.838083 3.282476 4.191700 3.446215 3.840134 3.547907 3.490273 4.015045 4.934754 3.539202 0.991854 1.564653 3.905578 0.000000 0.961729 4.101756 2.519290 8.024884 7.233134 5.094588 5.156371 7.872352 6.040754 4.606223 5.276380 3.491548 3.918205 7.359851 6.588399 7.793987 8.686932 8.408946 9.645105 4.864691 4.286120 5.767693 3.525585 3.992272 2.565220 7.818069 8.148698 8.497888 7.408500 8.118660 7.287146 3.146429 3.759821 3.596280 5.181657 5.514680 4.988241 5.517838 5.303501 1.574917 5.097514 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6347,.0817,1.3819;3.0604,.1585,-1.9738;2.2293,-.9381,2.0631;-2.43,-.676,-2.1706;-1.5423,-.2641,-2.1611;-.2142,1.9201,.5503;-.1608,1.3199,-.2341;-2.2855,-1.5608,-1.7886;-1.0055,2.4777,.3941;2.6789,1.0171,-2.3081;3.1231,1.2298,-3.1339;1.424,-1.4799,2.1538;.7285,-.8795,2.4766;-2.7657,-1.2168,1.4126;-2.086,-.7346,1.921;-3.2676,-.5367,.9287;-3.9376,.6126,-.4465;-3.4089,.1551,-1.1674;-4.8613,.5551,-.71;.8397,-2.078,-.392;1.0074,-1.9404,.5764;.0173,-2.5977,-.4569;3.4403,-1.2343,-1.1303;2.6397,-1.7779,-1.0194;3.6653,-.9339,-.2302;-2.6611,3.0178,.0191;-3.2264,2.2322,-.1394;-3.2181,3.6994,.4031;-1.8485,-2.8781,-.4575;-2.2422,-3.752,-.3779;-2.187,-2.3379,.3079;2.5788,2.25,.2615;1.6239,2.3398,.4418;2.6432,2.0504,-.6898;-.7093,.3023,2.613;-.8509,.796,3.4264;-.5199,.9681,1.8971;.1112,.2436,-1.5507;.8819,.5817,-2.0451;3.2723,.9447,1.0387;.4182,-.602,-1.1329;4.4221,.2905,1.8931; 0.4104477 0.2485294 0.2329305 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= 798 RedAO= T EigKep= 8.63D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 865 862 862 862 865 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70639446836 -1070.73558995101 -0.029195482656 -1070.73575661445 -0.000166663431 -1070.73586036437 -0.000103749928 -1070.73587718189 -0.000016817513 -1070.73587791646 -0.000000734574 -1070.73587798653 -0.000000070071 -1070.73587799809 -0.000000011561 -1070.73587799811 -0.000000000020 -1070.73587799813 -0.000000000013 -1070.73587800 10 1.067126958127e+03 -5.125623187191e+03 1.691513393870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 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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1.90554 1.91612 1.93609 1.96036 2.01547 2.02431 2.03555 2.04764 2.05879 2.07281 2.07698 2.09354 2.11165 2.14155 2.15289 2.16146 2.16860 2.17655 2.18865 2.19908 2.20471 2.21091 2.21587 2.25593 2.25712 2.26901 2.29401 2.29570 2.31240 2.32510 2.34771 2.38254 2.69831 2.70319 2.71262 2.71804 2.73723 2.74955 2.75409 2.75683 2.77096 2.78527 2.79323 2.80749 2.81202 2.83413 2.84410 2.85821 2.86261 2.87505 2.91063 2.92765 2.93660 2.96102 2.98367 3.01456 3.01875 3.05134 3.07401 3.08833 3.11769 3.12566 3.15967 3.16498 3.17296 3.18336 3.18886 3.19501 3.20137 3.21017 3.23437 3.24473 3.24787 3.25479 3.26441 3.27228 3.28421 3.29213 3.29910 3.30805 3.32388 3.33794 3.34838 3.35096 3.35454 3.36336 3.37550 3.38062 3.38181 3.39326 3.39843 3.40467 3.40661 3.41572 3.41958 3.42136 3.43264 3.43961 3.44629 3.45217 3.45604 3.45908 3.46325 3.47399 3.47804 3.48068 3.49108 3.49572 3.50192 3.50331 3.51208 3.51551 3.51766 3.52763 3.53573 3.53928 3.54325 3.55550 3.55693 3.57029 3.57146 3.57720 3.59621 3.60312 3.61707 3.63262 3.63748 3.64675 3.65957 3.68804 3.78020 3.80917 3.81621 3.82045 3.84748 3.86286 3.87891 3.90959 3.92467 3.92510 3.95746 3.96540 3.97040 3.99251 4.01664 4.02058 4.02938 4.04242 4.05188 4.05697 4.11364 4.12028 4.12789 4.14602 4.14917 4.15702 4.16421 4.17377 4.18187 4.18905 4.19973 4.21499 4.22152 4.23143 4.24834 4.26370 4.26792 4.29067 4.29831 4.31323 4.32091 4.32836 4.33784 4.34177 4.35042 4.35216 4.35549 4.36837 4.37380 4.38442 4.39019 4.41688 4.42727 4.43164 4.44847 4.45095 4.63331 4.63989 4.64132 4.64826 4.64979 4.65300 4.69836 4.71820 4.72893 4.73161 4.74197 4.74553 4.76570 4.78167 4.82499 4.84156 4.84965 4.85656 4.87014 4.87121 4.87472 4.88280 4.89112 4.89287 4.89786 4.91339 4.92282 4.94001 5.05232 5.08326 5.08848 5.09232 5.10773 5.11732 5.13237 5.13790 5.14895 5.15654 5.15826 5.16544 5.16728 5.17371 5.18240 5.18544 5.19706 5.20168 5.22187 5.23540 5.23848 5.24297 5.25545 5.26255 5.26629 5.27322 5.28101 5.28227 5.28924 5.29368 5.29718 5.30660 5.31529 5.31880 5.32789 5.33342 5.34023 5.34190 5.35265 5.35362 5.36146 5.36812 5.37414 5.38095 5.39089 5.39657 5.40173 5.40648 5.41107 5.41940 5.42316 5.43810 5.44289 5.45188 5.45600 5.46723 5.47256 5.48100 5.48393 5.49352 5.50008 5.50446 5.50921 5.51623 5.52054 5.52890 5.53567 5.54092 5.54845 5.55953 5.56739 5.57116 5.57300 5.58160 5.58691 5.59183 5.59509 5.59676 5.59890 5.61053 5.61128 5.62201 5.62648 5.63199 5.64211 5.65601 5.66234 5.66816 5.68796 5.70605 5.71388 5.72599 5.73370 5.74378 5.75162 5.75880 5.76358 5.77271 5.79095 5.81140 5.81419 5.83757 5.84415 5.84781 5.85703 5.87631 5.89084 5.90152 5.90655 5.92262 5.96472 5.99576 6.90103 6.92396 6.92758 6.93747 6.94215 6.96749 6.97316 6.98592 6.99573 7.00680 7.01340 7.01421 7.02354 7.02599 7.03033 7.03724 7.04333 7.05161 7.06112 7.07991 7.08881 7.09662 7.10672 7.11687 7.14640 7.15319 7.16109 7.20650 14.34348 14.35085 14.35621 14.36375 14.36453 14.37442 14.39111 14.39695 14.39883 14.40268 14.40633 14.40887 14.41117 14.41409 14.41626 14.41941 14.42086 14.42502 14.43352 14.43780 14.44128 14.44748 14.45201 14.45434 14.45683 14.46086 14.46391 14.46533 14.47064 14.47478 14.47527 14.48083 14.48818 14.49064 14.49828 14.50235 14.50508 14.51897 14.51979 14.52872 14.54422 14.56134 14.65600 14.66499 14.66689 14.66910 14.67187 14.67675 14.68092 14.68673 14.69440 14.70093 14.70316 14.70916 14.71673 14.72645 15.02411 15.03217 15.04071 15.04399 15.04502 15.06332 15.06931 15.07529 15.08118 15.08191 15.08617 15.08790 15.08875 15.09916 49.99530 50.01785 50.02437 50.02833 50.03315 50.04176 50.04955 50.06408 50.07073 50.07648 50.08681 50.09607 50.10476 50.14920 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 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 H H -0.754391 0.456594 0.356208 -0.680413 0.365022 -0.891533 0.488502 0.315473 0.422851 -0.725974 0.276100 -0.720924 0.361808 -0.712437 0.384228 0.342014 -0.768388 0.513197 0.249364 -0.841438 0.459035 0.369916 -0.633825 0.300364 0.329542 -0.656382 0.411343 0.230609 -0.732687 0.263228 0.475998 -0.660111 0.345237 0.311320 -0.757835 0.255741 0.492295 -0.868756 0.360670 0.484143 0.518109 0.266184 -0.00000 -2.4024 2.0958 0.9016 3.3131 -75.7618 -91.4588 -89.1278 0.2896 -2.5349 5.7285 9.6876 -6.0093 -3.6784 0.2896 -2.5349 5.7285 -55.9398 -22.5393 15.6984 -70.6278 46.0553 6.9502 40.2533 42.5802 -2.6905 -24.9737 -2712.8304 -1397.2793 -1159.9534 -57.5487 199.9494 -16.0655 69.0957 -148.5194 29.3499 -770.9505 -720.5868 -504.6977 -3.0790 -44.5431 34.2882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.735878 RMSD=1.239e-09 Dipole=-0.2806184,0.7594396,-1.0215552 Quadrupole=-6.6410841,6.6710779,-0.0299938,-1.9357696,-2.6627413,-2.5007553 PG=C01 [X(H28O14)] 0 2.0023400838 -3.3331264899 -0.2066675371 0 -1.0639964031 -3.2464458698 1.2720409223 0 2.7227456059 -1.6469362172 0.1353761287 0 -2.1282093568 2.2076007639 1.2811020279 0 -2.0993067241 1.2566977228 1.0517737105 0 -0.4272661209 -0.1810040781 -1.9521405652 0 -0.8241617717 -0.1936060059 -1.0462248768 0 -1.3689154946 2.3309218966 1.8793852774 0 -0.9943837974 0.4261177109 -2.4729313742 0 -1.8251321263 -3.129135375 0.6383227023 0 -2.531185655 -3.717329539 0.9211019383 0 2.8575476862 -0.730856838 0.4401285476 0 2.7073186244 -0.1622363138 -0.3361459322 0 1.1322367997 3.1373890785 -0.0416484907 0 1.5126484746 2.4361935244 -0.6042386013 0 0.293968811 3.3931945489 -0.46650269 0 -1.5631084612 3.5797955608 -0.887654468 0 -1.8592433929 3.084451652 -0.0658932361 0 -1.9783011937 4.4468436295 -0.845755104 0 0.7906328756 -0.3653654247 2.1058031979 0 1.6044745286 -0.4304032832 1.5415895811 0 0.7771768567 0.5411317005 2.4644844509 0 0.3756288394 -3.1666813568 2.1186463428 0 0.5297840024 -2.2520232614 2.4158884224 0 1.07084432 -3.3349194817 1.4558177254 0 -1.9421614504 1.8395380136 -2.9993427465 0 -1.8581289427 2.5498144832 -2.3282559488 0 -2.0439654031 2.2636635063 -3.8549106693 0 0.4714113573 2.4026802279 2.4326887146 0 0.8402651931 3.0007593746 3.0894114465 0 0.8128957904 2.7013359328 1.5458518959 0 -0.1796331506 -2.9848386441 -1.6864066084 0 -0.2844619383 -2.0637832072 -1.9914516173 0 -0.8973435468 -3.1258625874 -1.0430697342 0 1.9645057313 0.9565509532 -1.6319068537 0 2.4137093053 1.0833301876 -2.4730261808 0 1.0918284532 0.5199281114 -1.8303437813 0 -1.4173875206 -0.3736082468 0.5605483445 0 -1.8178448243 -1.2616081766 0.6222440976 0 1.2359574963 -3.2364169367 -0.836958175 0 -0.6071866033 -0.4112255535 1.1314550499 0 2.5323939993 -4.0722537438 -0.5191662776