Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF391 water 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 scrf=(smd,Solvent=Water) 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:-3.3762,-1.0692,-.5711;.488,-2.5383,1.6141;2.0358,1.2157,-1.1765;-2.9804,-2.2046,1.8707;-3.3414,-3.091,1.7708;1.3367,1.936,2.536;.9188,1.9865,3.4014;-2.0131,-2.3179,1.7479;.7572,1.3424,2.0061;-.3509,-2.2828,1.1663;-.2769,-1.3071,1.055;2.1431,.2708,-.9188;1.6534,-.2348,-1.5969;-.0501,.3798,.8233;.6819,.3491,.1726;-.8122,.8052,.3554;.4165,-.9056,-2.7441;.6924,-1.3168,-3.5693;-.1796,-1.5605,-2.2921;3.2267,-.3431,1.616;2.919,-.1973,.7032;2.7753,.3484,2.1181;.4798,3.8935,.7097;.8228,3.3082,1.412;-.4305,3.6027,.5931;-.6701,1.5745,-2.853;-1.0623,1.7523,-3.7133;-.3197,.6562,-2.8994;2.0606,-2.718,2.3481;2.5127,-3.3758,1.8109;2.4847,-1.8656,2.1013;-1.1626,-2.609,-1.4621;-1.9937,-2.1193,-1.3246;-.7704,-2.627,-.5654;-2.1453,1.4149,-.5146;-2.6657,.5894,-.5678;-1.7232,1.5051,-1.3916;1.5616,2.8354,-1.6344;.78,2.545,-2.1365;-4.2856,-1.2046,-.8547;1.1972,3.2144,-.8085;-3.3175,-1.4544,.3347; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520724/Gau-3614888.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520724/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF391/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF391 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 3 4 4 4 6 6 6 8 9 10 10 11 12 12 12 13 14 14 16 17 17 17 19 20 20 20 23 23 23 26 26 26 26 29 29 32 32 35 35 38 38 33 36 40 42 10 29 12 38 5 8 42 7 9 24 10 14 11 34 14 13 15 21 17 15 16 35 18 19 28 32 21 22 31 24 25 41 27 28 37 39 30 31 33 34 36 37 39 41 1.8926 1.8043 0.9622 0.9861 0.9847 1.7448 0.9852 1.7487 0.9622 0.9816 1.7423 0.9623 0.9844 1.8468 1.7614 1.7255 0.9847 1.8147 1.7178 0.9774 1.8255 1.8579 1.8155 0.9799 0.9903 1.7046 0.9623 0.9943 1.7336 1.6597 0.9743 0.9665 1.7617 0.9764 0.9627 1.8113 0.9621 0.9839 1.8027 1.8862 0.9621 0.9835 0.9744 0.9788 0.9774 0.9774 0.9733 0.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 33 33 33 36 36 40 5 5 8 7 7 9 2 2 2 8 8 11 3 3 3 13 13 15 9 9 9 11 11 15 13 13 13 18 18 19 21 21 22 24 24 25 27 27 27 28 28 37 2 2 30 19 19 33 1 10 16 16 36 3 3 39 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 34 35 35 35 38 38 38 36 40 42 40 42 42 8 42 42 9 24 24 8 11 34 11 34 34 13 15 21 15 21 21 11 15 16 15 16 16 18 19 28 19 28 28 22 31 31 25 41 41 28 37 39 37 39 39 30 31 31 33 34 34 32 32 36 37 37 39 41 41 102.8953 119.6625 96.0585 120.1373 109.5127 105.7847 104.5021 103.4476 97.4755 105.0753 112.8034 87.5166 130.4375 104.1489 125.5665 97.3579 95.348 95.5967 105.0762 91.611 121.029 92.0622 133.2004 79.8128 121.1402 97.0745 116.3795 99.0558 112.5809 105.9378 120.2901 111.3779 90.7483 106.2789 115.4617 112.3024 103.4261 104.7389 106.17 103.7853 103.8286 99.1902 105.9877 119.5957 123.917 102.1468 102.965 99.263 105.0084 101.1748 104.4693 104.9638 103.4378 102.8146 163.3491 164.4189 98.1716 98.8173 105.0091 94.3846 103.8033 104.5803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 12 4 6 10 12 12 14 17 12 6 17 20 1 26 26 23 1 10 12 4 6 10 12 12 14 17 12 6 17 20 1 26 26 23 1 2 3 8 9 11 13 15 16 19 21 24 28 31 36 37 39 41 42 2 3 8 9 11 13 15 16 19 21 24 28 31 36 37 39 41 42 29 38 10 14 14 17 14 35 32 20 23 26 29 35 35 38 38 4 29 38 10 14 14 17 14 35 32 20 23 26 29 35 35 38 38 4 3 1 25 20 1 2 2 4 6 2 1 1 1 2 15 2 1 3 3 1 25 20 1 2 2 4 6 2 1 1 1 2 15 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5143 170.7798 174.6859 182.3295 179.0454 177.8048 177.3351 176.9499 178.9068 169.6052 179.2723 178.9077 170.5914 169.5154 165.4087 178.5333 173.5317 176.3097 180.4856 191.3141 189.901 182.6457 166.1046 175.3939 183.8951 179.8877 189.0476 184.2251 171.0091 178.9245 178.4435 179.1346 177.4999 179.446 185.4269 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 33 33 36 36 40 40 36 40 42 33 33 40 40 42 42 5 5 5 42 42 42 7 7 7 24 24 24 7 7 9 9 2 2 2 8 8 8 34 34 34 8 8 11 11 34 34 3 3 3 13 13 13 21 21 21 3 3 3 15 15 15 21 21 21 3 3 13 13 15 15 13 13 15 15 21 21 2 8 11 9 9 11 11 15 15 13 13 13 18 18 18 19 19 19 13 13 18 18 28 28 21 21 22 22 24 24 25 25 27 27 28 28 39 39 27 27 28 28 37 37 19 34 19 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 4 4 4 4 4 4 33 33 33 35 35 35 35 35 35 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 29 29 29 29 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 33 33 34 34 5 8 5 8 5 8 32 32 32 16 37 16 37 16 37 2 11 34 2 11 34 11 15 16 11 15 16 25 41 25 41 9 15 16 9 15 16 9 15 16 30 31 30 31 30 31 9 11 16 9 11 16 9 11 16 18 19 28 18 19 28 18 19 28 22 31 22 31 22 31 39 41 39 41 39 41 32 32 32 36 37 36 37 36 37 27 37 39 27 37 39 27 37 39 33 34 33 34 33 34 2 30 2 30 3 39 3 39 16 36 16 36 16 36 3 41 3 41 3 41 1 1 10 10 -73.0626 33.0725 -177.1081 -70.973 49.2211 155.3563 71.7584 -151.9282 -39.8883 -54.3231 45.3786 169.2074 -91.0909 45.5561 145.2578 -82.0471 162.8656 67.128 174.3473 59.26 -36.4777 -64.3954 -167.4066 82.9916 -176.6917 80.2972 -29.3046 -67.012 -167.9682 36.7249 -64.2313 -35.8338 67.337 178.5526 99.5658 -157.2634 -46.0478 -164.0915 -60.9206 50.2949 127.0896 -125.2715 -124.5928 -16.9538 -21.5519 86.087 -71.9843 165.5323 47.9888 -177.2418 60.2748 -57.2687 49.2641 -73.2193 169.2372 98.65 -132.7706 -20.182 -170.5525 -41.9731 70.6155 -101.092 27.4874 140.076 39.9118 149.1686 -124.9537 -15.6969 -44.7961 64.4606 20.1907 125.5102 -71.2891 34.0304 -146.8575 -41.5379 -157.8952 51.9009 -46.0553 -144.0172 109.6741 2.6892 -103.6195 108.5255 2.2168 148.1617 -84.5574 16.4073 24.7099 151.9908 -107.0445 -99.6167 27.6642 128.6289 104.0364 -2.9826 -123.057 129.924 4.9926 -102.0264 -39.2027 69.3236 69.7023 178.2286 18.2401 116.2766 -88.3805 9.6559 169.694 70.5506 52.8359 -46.3076 -51.6896 -150.8331 -136.893 120.0845 -18.1518 -121.1743 85.4437 -17.5788 -97.0141 10.8937 89.2521 -19.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1291.3885327713 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= 8.15D-05 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 56 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00077 0.00149 0.00237 0.00252 0.00283 0.00319 0.00389 0.00396 0.00408 0.00486 0.00532 0.00576 0.00601 0.00678 0.00722 0.00789 0.00871 0.00935 0.01026 0.01157 0.01357 0.01418 0.01475 0.01781 0.01894 0.01972 0.02113 0.02309 0.02391 0.02483 0.02636 0.02765 0.02867 0.03102 0.03344 0.03512 0.03627 0.03715 0.03794 0.03904 0.04058 0.04156 0.04207 0.04261 0.04415 0.04457 0.04616 0.04696 0.04809 0.04833 0.05029 0.05043 0.05173 0.05271 0.05346 0.05425 0.05482 0.05624 0.05695 0.05732 0.05912 0.06015 0.06090 0.06173 0.06285 0.06346 0.06425 0.06473 0.06507 0.06640 0.06702 0.06851 0.07008 0.07077 0.07135 0.07382 0.07534 0.07638 0.07719 0.07879 0.08294 0.08472 0.08691 0.08985 0.09492 0.09661 0.10517 0.10990 0.12153 0.12665 0.14691 0.39894 0.40421 0.42622 0.43311 0.43735 0.45669 0.46218 0.47536 0.48279 0.48536 0.48914 0.49383 0.49549 0.50422 0.50604 0.50842 0.51070 0.51604 0.51640 0.53987 0.54984 0.55006 0.55015 0.55058 0.55123 0.55362 0.58158 0.66801 -3.50840240e-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 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.51029 3.44004 1.82349 1.86344 1.85561 3.41627 1.85946 3.39358 1.82382 1.85878 3.36039 1.82402 1.86635 3.42325 3.36204 3.27596 1.86406 3.44884 3.29005 1.85243 3.48565 3.46367 3.41064 1.85489 1.86574 3.31207 1.82354 1.87515 3.35189 3.22477 1.84861 1.84340 3.35167 1.85495 1.82396 3.43007 1.82386 1.86044 3.43084 3.51918 1.82359 1.86407 1.84840 1.85384 1.85057 1.85152 1.84706 1.85391 1.70827 2.14925 1.66449 2.10196 1.93482 1.85624 1.83713 1.91566 1.74230 1.85242 2.02907 1.64399 2.31343 1.82104 2.17839 1.76771 1.59175 1.66380 1.83275 1.63040 2.06312 1.62820 2.37852 1.37098 2.06326 1.70968 2.11551 1.73319 1.91449 1.85217 2.10531 1.90409 1.53402 1.85907 2.08033 1.96601 1.80488 1.83513 1.89659 1.83025 1.87210 1.90425 1.84959 2.04069 2.09837 1.79220 1.81462 1.83170 1.96674 1.75454 1.83468 1.87399 1.84494 1.80270 2.88425 2.90277 1.75618 1.67792 1.84396 1.60642 1.78862 1.85458 2.96800 2.94998 2.96973 2.92546 3.14674 3.12232 3.07693 3.10700 3.06699 3.14319 3.06248 3.08658 3.09238 3.01683 2.94953 2.96632 3.22023 2.94517 3.03801 3.13411 3.31219 3.31976 3.20824 2.92253 3.04901 3.21017 3.13026 3.28742 3.23308 2.97432 3.15870 3.17177 3.09904 2.97006 3.23172 3.21825 -1.36980 0.52951 -3.07945 -1.18014 0.83181 2.73113 1.28038 -2.65512 -0.67374 -0.90212 0.81423 2.98995 -1.57688 0.80864 2.52499 -1.15976 3.01571 1.35468 -3.11448 1.06099 -0.60005 -1.15695 -2.93569 1.40822 3.02380 1.24506 -0.69422 -0.79863 -2.79936 1.11891 -0.88182 -0.63400 1.17577 3.10263 1.82111 -2.65230 -0.72544 -2.85495 -1.04518 0.88168 2.04591 -2.31517 -2.24223 -0.32012 -0.46571 1.45640 -1.25030 2.94736 0.94986 -3.09175 1.10591 -0.89159 0.80826 -1.27727 3.00842 1.70350 -2.37434 -0.42030 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0.00016 0.00011 -0.00021 -0.00027 0.00021 0.00015 0.00028 0.00022 0.00009 0.00011 0.00011 0.00008 0.00011 0.00010 0.00008 0.00010 0.00010 -0.00003 -0.00006 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00005 -0.00001 -0.00009 0.00012 -0.00007 0.00015 -0.00011 0.00011 -0.00002 -0.00000 -0.00005 -0.00003 0.00006 0.00008 0.00012 0.00027 0.00011 -0.00009 -0.00010 -0.00008 -0.00010 -0.00014 -0.00015 0.00003 0.00000 -0.00004 0.00010 0.00008 0.00003 -0.00001 -0.00004 -0.00008 0.00022 0.00022 0.00018 0.00018 0.00032 0.00032 -0.00023 -0.00020 -0.00017 -0.00015 0.00019 0.00013 0.00036 0.00029 -0.00009 -0.00012 -0.00006 -0.00009 -0.00007 -0.00009 0.00008 0.00004 0.00008 0.00004 0.00012 0.00008 0.00069 0.00082 -0.00035 -0.00029 3.51053 3.44004 1.82349 1.86346 1.85562 3.41629 1.85942 3.39398 1.82382 1.85876 3.36031 1.82402 1.86639 3.42348 3.36232 3.27587 1.86406 3.44875 3.29001 1.85244 3.48562 3.46380 3.41045 1.85490 1.86574 3.31189 1.82353 1.87516 3.35197 3.22468 1.84861 1.84343 3.35155 1.85493 1.82396 3.43003 1.82386 1.86045 3.43078 3.51902 1.82359 1.86409 1.84840 1.85387 1.85057 1.85152 1.84706 1.85390 1.70845 2.14935 1.66445 2.10180 1.93476 1.85625 1.83713 1.91550 1.74223 1.85241 2.02903 1.64395 2.31362 1.82105 2.17810 1.76788 1.59165 1.66392 1.83275 1.63045 2.06311 1.62823 2.37853 1.37090 2.06323 1.70974 2.11554 1.73314 1.91449 1.85216 2.10528 1.90408 1.53392 1.85911 2.08036 1.96606 1.80485 1.83512 1.89680 1.83026 1.87211 1.90392 1.84956 2.04068 2.09842 1.79224 1.81465 1.83163 1.96680 1.75439 1.83468 1.87390 1.84509 1.80267 2.88408 2.90289 1.75619 1.67807 1.84395 1.60634 1.78868 1.85461 2.96802 2.94987 2.96977 2.92548 3.14660 3.12224 3.07706 3.10704 3.06699 3.14318 3.06235 3.08656 3.09246 3.01686 2.94940 2.96639 3.22016 2.94527 3.03800 3.13409 3.31220 3.31974 3.20830 2.92262 3.04895 3.21016 3.13033 3.28741 3.23315 2.97439 3.15872 3.17164 3.09907 2.97005 3.23164 3.21834 -1.36942 0.52981 -3.07924 -1.18001 0.83227 2.73150 1.27944 -2.65604 -0.67465 -0.90202 0.81448 2.98989 -1.57680 0.80874 2.52524 -1.15968 3.01536 1.35423 -3.11417 1.06087 -0.60026 -1.15678 -2.93549 1.40837 3.02402 1.24531 -0.69401 -0.79916 -2.79948 1.11832 -0.88200 -0.63416 1.17565 3.10245 1.82132 -2.65205 -0.72524 -2.85483 -1.04502 0.88179 2.04570 -2.31544 -2.24202 -0.31998 -0.46543 1.45662 -1.25022 2.94747 0.94997 -3.09167 1.10601 -0.89148 0.80833 -1.27717 3.00852 1.70347 -2.37439 -0.42033 -2.95868 -0.75335 1.20072 -1.76405 0.44128 2.39535 0.75792 2.72011 -2.15205 -0.18986 -0.76183 1.20035 0.51582 2.37145 -1.10538 0.75025 -2.41684 -0.56121 -2.76211 0.95610 -0.81469 -2.54910 1.86818 -0.03164 -1.89755 1.80209 -0.06382 2.56146 -1.55686 0.31162 0.40723 2.57211 -1.84260 -1.82669 0.33818 2.20666 1.85700 -0.04612 -2.12315 2.25692 0.20937 -1.69374 -0.70199 1.33831 1.21218 -3.03070 -0.11220 1.56911 -2.10000 -0.41868 3.06945 1.30949 1.03598 -0.72397 -0.83271 -2.59266 -2.43117 2.09187 -0.40929 -2.16943 1.44264 -0.31750 -1.81128 0.13364 1.57801 -0.38805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001013 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.750922e-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 3 4 4 4 6 6 6 8 9 10 10 11 12 12 12 13 14 14 16 17 17 17 19 20 20 20 23 23 23 26 26 26 26 29 29 32 32 35 35 38 38 33 36 40 42 10 29 12 38 5 8 42 7 9 24 10 14 11 34 14 13 15 21 17 15 16 35 18 19 28 32 21 22 31 24 25 41 27 28 37 39 30 31 33 34 36 37 39 41 1.8576 1.8204 0.965 0.9861 0.9819 1.8078 0.984 1.7958 0.9651 0.9836 1.7782 0.9652 0.9876 1.8115 1.7791 1.7336 0.9864 1.825 1.741 0.9803 1.8445 1.8329 1.8048 0.9816 0.9873 1.7527 0.965 0.9923 1.7737 1.7065 0.9782 0.9755 1.7736 0.9816 0.9652 1.8151 0.9651 0.9845 1.8155 1.8623 0.965 0.9864 0.9781 0.981 0.9793 0.9798 0.9774 0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 36 36 40 5 5 8 7 7 9 2 2 2 8 8 11 3 3 3 13 13 15 9 9 9 11 11 15 13 13 13 18 18 19 21 21 22 24 24 25 27 27 27 28 28 37 2 2 30 19 19 33 1 10 16 16 36 3 3 39 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 34 35 35 35 38 38 38 36 40 42 40 42 42 8 42 42 9 24 24 8 11 34 11 34 34 13 15 21 15 21 21 11 15 16 15 16 16 18 19 28 19 28 28 22 31 31 25 41 41 28 37 39 37 39 39 30 31 31 33 34 34 32 32 36 37 37 39 41 41 97.8769 123.1431 95.3685 120.4334 110.857 106.355 105.2598 109.7595 99.8262 106.1359 116.2569 94.1939 132.5499 104.3382 124.8127 101.2823 91.2005 95.329 105.009 93.415 118.208 93.2889 136.2792 78.5514 118.2162 97.9577 121.2098 99.3044 109.6922 106.1215 120.6253 109.0966 87.8926 106.5171 119.194 112.6443 103.4119 105.1452 108.6669 104.8654 107.2636 109.1057 105.9738 116.9229 120.2276 102.6856 103.9703 104.9486 112.6858 100.5275 105.1192 107.3718 105.7072 103.287 165.2551 166.3165 100.622 96.1379 105.6512 92.041 102.4804 106.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 10 12 4 6 10 12 12 14 17 12 6 17 20 1 26 26 23 1 10 12 4 6 10 12 12 14 17 12 6 17 20 1 26 26 23 2 3 8 9 11 13 15 16 19 21 24 28 31 36 37 39 41 42 2 3 8 9 11 13 15 16 19 21 24 28 31 36 37 39 41 29 38 10 14 14 17 14 35 32 20 23 26 29 35 35 38 38 4 29 38 10 14 14 17 14 35 32 20 23 26 29 35 35 38 38 3 1 25 20 1 2 2 4 6 2 1 1 1 2 15 2 1 3 3 1 25 20 1 2 2 4 6 2 1 1 1 2 15 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.0212 170.153 167.6163 180.2948 178.8957 176.2951 178.0178 175.7258 180.0914 175.4673 176.8481 177.1801 172.8519 168.9958 169.9577 184.5058 168.7461 174.0654 179.5715 189.7748 190.2083 183.8186 167.4486 174.6953 183.9292 179.3509 188.3553 185.2416 170.4159 180.9802 181.7293 177.5616 170.1718 185.164 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 33 33 36 36 40 40 36 40 42 33 33 40 40 42 42 5 5 5 42 42 42 7 7 7 24 24 24 7 7 9 9 2 2 2 8 8 8 34 34 34 8 8 11 11 34 34 3 3 3 13 13 13 21 21 21 3 3 3 15 15 15 21 21 21 3 3 13 13 15 15 13 13 15 15 21 21 2 8 11 9 9 11 11 15 15 13 13 13 18 18 18 19 19 19 13 13 18 18 28 28 21 21 22 22 24 24 25 25 27 27 28 28 39 39 27 27 28 28 37 37 19 34 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 4 4 4 4 4 4 33 33 33 35 35 35 35 35 35 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 29 29 29 29 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 33 33 34 5 8 5 8 5 8 32 32 32 16 37 16 37 16 37 2 11 34 2 11 34 11 15 16 11 15 16 25 41 25 41 9 15 16 9 15 16 9 15 16 30 31 30 31 30 31 9 11 16 9 11 16 9 11 16 18 19 28 18 19 28 18 19 28 22 31 22 31 22 31 39 41 39 41 39 41 32 32 32 36 37 36 37 36 37 27 37 39 27 37 39 27 37 39 33 34 33 34 33 34 2 30 2 30 3 39 3 39 16 36 16 36 16 36 3 41 3 41 3 41 1 1 10 -78.4836 30.3389 -176.4395 -67.617 47.6594 156.482 73.3606 -152.1274 -38.6027 -51.6874 46.652 171.3118 -90.3488 46.3319 144.6713 -66.4493 172.7876 77.6172 -178.4467 60.7901 -34.3803 -66.2884 -168.2028 80.6848 173.2511 71.3367 -39.7757 -45.7583 -160.3918 64.109 -50.5244 -36.3258 67.3669 177.7676 104.3419 -151.9655 -41.5648 -163.5768 -59.8841 50.5165 117.2217 -132.6495 -128.4703 -18.3416 -26.6832 83.4455 -71.637 168.871 54.423 -177.1443 63.3637 -51.0843 46.3096 -73.1824 172.3696 97.6034 -136.0396 -24.0815 -169.5209 -43.1639 68.7942 -101.071 25.286 137.244 43.4312 155.8436 -123.2994 -10.887 -43.6433 68.7691 29.555 135.8741 -63.331 42.988 -138.4782 -32.1592 -158.264 54.7647 -46.6841 -146.0477 107.0444 -1.8084 -108.7163 103.26 -3.6479 146.7589 -89.2013 17.8572 23.3268 147.3666 -105.5749 -104.6611 19.3787 126.4372 106.3855 -2.6548 -121.6578 129.3019 11.978 -97.0623 -40.2084 76.6908 69.4626 -173.6382 -6.4398 89.8962 -120.3416 -24.0056 175.8717 75.0352 59.3612 -41.4752 -47.7068 -148.5432 -139.3003 119.8533 -23.4551 -124.3015 82.6504 -18.196 -103.8182 7.6103 90.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0454776474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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:-3.3762,-1.0692,-.5711;.488,-2.5383,1.6141;2.0358,1.2157,-1.1765;-2.9804,-2.2046,1.8707;-3.3414,-3.091,1.7708;1.3367,1.936,2.536;.9188,1.9865,3.4014;-2.0131,-2.3179,1.7479;.7572,1.3424,2.0061;-.3509,-2.2828,1.1663;-.2769,-1.3071,1.055;2.1431,.2708,-.9188;1.6534,-.2348,-1.5969;-.0501,.3798,.8233;.6819,.3491,.1726;-.8122,.8052,.3554;.4165,-.9056,-2.7441;.6924,-1.3168,-3.5693;-.1796,-1.5605,-2.2921;3.2267,-.3431,1.616;2.919,-.1973,.7032;2.7753,.3484,2.1181;.4798,3.8935,.7097;.8228,3.3082,1.412;-.4305,3.6027,.5931;-.6701,1.5745,-2.853;-1.0623,1.7523,-3.7133;-.3197,.6562,-2.8995;2.0607,-2.718,2.3481;2.5127,-3.3757,1.8109;2.4847,-1.8656,2.1013;-1.1626,-2.6091,-1.4621;-1.9938,-2.1193,-1.3246;-.7704,-2.627,-.5654;-2.1453,1.4149,-.5146;-2.6657,.5894,-.5678;-1.7232,1.5051,-1.3916;1.5616,2.8354,-1.6344;.78,2.545,-2.1365;-4.2856,-1.2046,-.8547;1.1972,3.2144,-.8085;-3.3175,-1.4544,.3347; 0.000000 4.675973 0.000000 5.905626 4.927029 0.000000 2.721800 3.493823 6.793108 0.000000 3.094095 3.872245 7.493241 0.962238 0.000000 6.394992 4.646510 3.845865 6.018686 6.909453 0.000000 6.600301 4.884034 4.774806 5.925537 6.825576 0.962262 0.000000 2.965660 2.514350 6.118224 0.981598 1.537039 5.471587 5.464239 0.000000 5.435289 3.909744 3.432222 5.154544 6.042244 0.984353 1.545190 4.597753 0.000000 3.693653 0.984689 4.839862 2.723300 3.156214 4.745776 4.983398 1.761368 3.882663 0.000000 3.508026 1.553503 4.085685 2.963075 3.617436 3.913443 4.216979 2.125178 2.998995 0.984737 0.000000 5.690208 4.128686 0.985226 6.337127 6.972485 3.919053 4.806872 5.575586 3.409413 4.133815 3.498870 0.000000 5.200497 4.120035 1.557829 6.113652 6.666919 4.679088 5.518721 5.382463 4.033926 3.980786 3.450879 0.977364 0.000000 3.886706 3.070894 3.008173 4.045109 4.876149 2.697822 3.188479 3.462109 1.725497 2.701383 1.717830 2.803032 3.022798 0.000000 4.362617 3.233055 2.098612 4.776764 5.529516 2.921072 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0.3378671 0.2739950 0.2172816 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= 489 488 488 489 489 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= 9.03D-05 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 -3.30159046e+00 -2.76298786e+00 7.22571018e-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 0.002203111 0.000955571 -0.001499940 -0.000505689 0.000028043 0.000001069 0.000488689 0.000479020 -0.000397718 -0.001275202 0.002053900 0.001163899 -0.001943720 -0.002955660 0.000515995 0.003286560 0.000401519 -0.000801014 -0.000582353 0.000573386 0.002975062 0.002909371 -0.000341103 -0.000577083 -0.001542476 -0.001851374 -0.001768707 -0.000978437 -0.002163506 0.000149049 0.000264166 0.002127423 -0.000180364 0.001534014 -0.001045471 0.002225323 -0.001056722 -0.000751749 -0.001657785 -0.000344116 0.000090597 0.001162653 0.001646852 -0.000118738 -0.000570886 0.000573796 -0.000255830 0.000339928 0.000907724 0.001375427 0.001055570 0.000996267 -0.001123266 -0.002398902 -0.000034940 -0.000477914 -0.000234952 0.002074497 -0.001988838 0.000938586 -0.001702718 0.000886771 -0.003797711 -0.002251541 0.003680221 0.002566082 0.001735615 0.002506811 -0.001611569 0.001583162 -0.001964487 0.002602028 -0.003728473 -0.000325388 -0.000647500 0.000650255 0.002327392 0.002248168 -0.001359512 0.000912084 -0.002384703 0.001184539 -0.001894032 -0.000175959 -0.001090235 -0.000818369 0.002363011 0.001814718 -0.002857384 -0.001183238 0.001231116 0.002018320 -0.000503023 0.000099635 -0.001794590 -0.001579142 -0.002993772 0.001524153 0.000575403 0.001009265 -0.000430228 0.002872109 -0.001009265 0.002549422 0.001663167 -0.001490823 -0.002297168 -0.000168445 0.001292598 0.000714503 -0.002225639 0.002617495 0.000967214 -0.000824447 -0.002928911 -0.001493167 -0.002018237 -0.002739432 -0.000163465 -0.001153724 -0.000452158 0.001508729 0.001823345 -0.000092949 -0.000568779 0.001120240 0.003797711 0.001647035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74228400876 -1070.74228441314 -0.000000404381 -1070.74228441344 -0.000000000292 -1070.74228441798 -0.000000004544 -1070.74228441802 -0.000000000043 -1070.74228442 5 1.067094075651e+03 -5.084154604223e+03 1.669909260392e+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) PT61811.900S Tue Nov 5 08:19:44 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 -0.759471 0.475819 0.413859 -0.714071 0.309468 -0.760509 0.326331 0.401160 0.401000 -0.887663 0.395658 -0.829170 0.388808 -0.819142 0.421229 0.448559 -0.794260 0.345382 0.437529 -0.703890 0.385549 0.333186 -0.670168 0.384505 0.300723 -0.766866 0.345328 0.425878 -0.741682 0.311090 0.420377 -0.694394 0.337786 0.370482 -0.800615 0.409016 0.399466 -0.795420 0.380867 0.343495 0.407281 0.417485 -0.00000 -19.13008 -19.12963 -19.12885 -19.12789 -19.12439 -19.12338 -19.12108 -19.11971 -19.11593 -19.11577 -19.11575 -19.11446 -19.11269 -19.11151 -1.02988 -1.02393 -1.02331 -1.01654 -1.01439 -1.01205 -1.01000 -1.00918 -1.00722 -1.00038 -0.99704 -0.99282 -0.98927 -0.98840 -0.54600 -0.54471 -0.54276 -0.53746 -0.53667 -0.53143 -0.52946 -0.52847 -0.52740 -0.52644 -0.52395 -0.52193 -0.51869 -0.51606 -0.44093 -0.43592 -0.43002 -0.42290 -0.41540 -0.41290 -0.40161 -0.39778 -0.39354 -0.39093 -0.38590 -0.38111 -0.37557 -0.36548 -0.33132 -0.32964 -0.32764 -0.32667 -0.32494 -0.32314 -0.32257 -0.32074 -0.31997 -0.31872 -0.31672 -0.31477 -0.31384 -0.31187 -0.00007 0.02676 0.03166 0.04002 0.06236 0.06486 0.07135 0.07401 0.08222 0.09532 0.10320 0.10771 0.11195 0.12039 0.12161 0.12335 0.12805 0.13013 0.13792 0.14848 0.15085 0.15447 0.15959 0.16053 0.16761 0.16885 0.17340 0.17855 0.18232 0.18536 0.19047 0.19177 0.19516 0.20030 0.20879 0.21022 0.21208 0.21684 0.21958 0.22454 0.23000 0.23549 0.24094 0.24714 0.25213 0.25394 0.25882 0.26051 0.26238 0.26568 0.26987 0.27347 0.27424 0.28012 0.28382 0.28507 0.28571 0.28744 0.29017 0.29380 0.29625 0.30014 0.30209 0.30343 0.31095 0.31969 0.33751 0.35230 0.36263 0.37422 0.38513 0.40124 0.41873 0.42465 0.44002 0.44471 0.45352 0.47079 0.47791 0.48561 0.49188 0.49697 0.51054 0.51403 0.52002 0.53383 0.54106 0.54515 0.55064 0.55815 0.57040 0.57170 0.57660 0.58667 0.59773 0.59989 0.60561 0.61226 0.62461 0.62597 0.63383 0.64587 0.64915 0.65488 0.65990 0.67090 0.67507 0.67861 0.69077 0.70717 0.71686 0.74707 0.93791 0.94797 0.95140 0.95976 0.97229 0.98315 0.98909 0.99272 0.99781 1.00084 1.01562 1.01718 1.02617 1.03245 1.03426 1.03741 1.04498 1.05238 1.05738 1.06583 1.06766 1.07527 1.08391 1.08658 1.08833 1.09302 1.09571 1.09861 1.10616 1.11509 1.11761 1.12518 1.13439 1.13727 1.14831 1.15088 1.16176 1.17403 1.17688 1.18569 1.19739 1.21779 1.23586 1.24642 1.25130 1.26184 1.26565 1.27287 1.29260 1.29637 1.29896 1.30587 1.31186 1.31901 1.32391 1.33693 1.34632 1.35767 1.36240 1.36832 1.36899 1.37401 1.38474 1.39346 1.40510 1.40979 1.41368 1.42124 1.43613 1.44007 1.44575 1.45068 1.45896 1.46720 1.47767 1.49915 1.50601 1.51841 1.52720 1.54581 1.55771 1.56114 1.56826 1.57579 1.57888 1.59858 1.60923 1.61483 1.61887 1.62942 1.64012 1.65351 1.66419 1.67981 1.68303 1.69273 1.71383 1.71534 1.72536 1.73118 1.74729 1.75728 1.77372 1.78744 1.79235 1.79887 1.80527 1.82620 1.84056 1.84523 1.85148 1.89753 2.02399 2.02622 2.03427 2.03645 2.04431 2.04792 2.06091 2.21490 2.22196 2.24189 2.24967 2.26038 2.27191 2.29792 2.30395 2.31798 2.32242 2.32895 2.33645 2.36618 2.37634 2.38436 2.42222 2.42795 2.43656 2.46067 2.48534 2.50009 2.55012 2.56566 2.57198 2.57753 2.58933 2.59416 2.60818 2.66516 2.68489 2.69894 2.70699 2.71246 2.72113 2.73164 2.73707 2.74139 2.75672 2.76155 2.77356 2.78892 2.80157 2.80803 2.81966 2.85086 2.86458 2.87089 2.89689 2.94134 3.07237 3.07744 3.07813 3.08017 3.08797 3.09267 3.09531 3.09917 3.10383 3.10991 3.11651 3.11919 3.12328 3.12922 3.13608 3.14297 3.14426 3.15373 3.15863 3.16208 3.16406 3.17686 3.18872 3.19059 3.19366 3.19947 3.20823 3.21584 3.29829 3.30158 3.30720 3.31278 3.31670 3.31952 3.32186 3.33026 3.33664 3.34917 3.35926 3.36905 3.38574 3.40374 3.68618 3.69044 3.70346 3.71211 3.71745 3.72114 3.72439 3.74485 3.74868 3.75648 3.76130 3.76351 3.77614 3.84725 3.90385 3.90544 3.91094 3.91924 3.92539 3.92992 3.93223 3.93727 3.94304 3.94901 3.95801 3.96458 4.00874 4.01574 4.99879 5.00828 5.01136 5.02332 5.02410 5.03314 5.04566 5.04644 5.05527 5.06662 5.07831 5.08844 5.09361 5.21609 5.36154 5.37944 5.39764 5.40951 5.41208 5.42739 5.44613 5.46142 5.46837 5.48100 5.50401 5.52183 5.55157 5.57066 5.65255 5.66126 5.66789 5.66953 5.67136 5.67510 5.67937 5.70698 5.71461 5.73607 5.74062 5.74837 5.76842 5.83275 49.87019 49.87968 49.89405 49.90100 49.90351 49.91877 49.92037 49.92705 49.92870 49.93631 49.94198 49.97054 49.97722 50.00134 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 -0.749135 0.462132 0.395827 -0.722721 0.315422 -0.749992 0.333787 0.398700 0.396334 -0.862601 0.396879 -0.819089 0.395214 -0.814589 0.421336 0.447980 -0.779091 0.348558 0.422043 -0.738159 0.388466 0.357278 -0.711908 0.403701 0.304548 -0.754118 0.339338 0.420149 -0.750886 0.316918 0.416776 -0.700578 0.342828 0.364922 -0.807166 0.407260 0.403657 -0.820021 0.399823 0.349347 0.424749 0.406081 -0.00000 -3.24008325e+00 -2.36040836e+00 4.62312731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2355 -5.9996 0.1175 10.1898 -110.0558 -87.7408 -85.6449 6.3474 -9.3726 -9.3479 -15.5753 6.7397 8.8356 6.3474 -9.3726 -9.3479 -262.5371 -137.2993 29.6864 -40.2935 -10.7897 -68.9385 21.1372 4.1007 29.2866 -27.6616 -3174.1027 -2211.1991 -1032.3817 140.9312 217.7926 7.9143 -71.3670 -185.1943 -106.2140 -883.0394 -771.1315 -435.6896 80.5438 -92.2821 16.7153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7422844 5.876E-9 8.595E-6 -7.4802438,-5.0114498,12.4916936,-5.7120065,3.5040166,7.5396152 C01 [X(H28O14)] -3.1876618 -1.5774946 -1.8498993 0.000001435 0.000005392 -0.000007438 0.000018872 -0.000000937 -0.000009725 0.000005347 -0.000020957 0.000002226 0.000006159 0.000001713 0.000007974 -0.000000843 -0.000004947 0.000001205 -0.000004542 0.000001894 0.000004656 0.000008116 0.000003799 0.000003265 -0.000006116 0.000001266 0.000001594 -0.000002053 -0.000004480 -0.000007677 -0.000011619 0.000016654 0.000009886 0.000006850 -0.000009224 0.000003522 -0.000003115 0.000011846 -0.000012916 -0.000002538 -0.000001968 -0.000002312 0.000004061 -0.000000859 0.000008623 0.000009184 0.000002219 -0.000000877 -0.000012242 0.000002383 -0.000010425 0.000006978 0.000016598 -0.000009090 -0.000001305 -0.000005546 -0.000002669 -0.000013491 -0.000014210 0.000013614 0.000012487 -0.000018119 -0.000007531 -0.000004987 0.000007632 -0.000001155 -0.000010676 0.000014194 0.000005277 0.000002956 0.000001227 -0.000005449 0.000001150 0.000003316 -0.000005867 -0.000005806 0.000001162 -0.000000079 -0.000003056 0.000014719 0.000015931 -0.000007213 -0.000002785 -0.000005494 0.000007232 -0.000013885 -0.000005344 -0.000011339 -0.000010261 0.000007608 0.000008606 0.000002381 -0.000004621 0.000008836 0.000018373 -0.000005791 0.000012009 -0.000005374 -0.000022738 0.000008452 -0.000000154 0.000001733 -0.000006027 -0.000006336 0.000022157 0.000011136 0.000005383 0.000009885 -0.000009141 -0.000012276 0.000001640 -0.000004544 0.000000505 -0.000004703 -0.000005471 -0.000001651 0.000007995 -0.000009478 -0.000001749 -0.000011524 -0.000005781 -0.000000722 0.000003620 -0.000001264 0.000011217 -0.000004402 0.000002782 -0.000007432 0.000015416 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:-3.515,-1.2842,-.6787;.4654,-2.5325,1.6532;2.0112,1.2131,-1.2201;-3.0578,-2.3992,1.7936;-3.3662,-3.3129,1.8325;1.3577,1.8764,2.5196;1.0099,1.9645,3.4157;-2.0813,-2.4598,1.6918;.6853,1.3592,2.0139;-.3765,-2.2789,1.216;-.3096,-1.3009,1.1059;2.0722,.27,-.9462;1.5909,-.2276,-1.6402;-.1281,.4061,.8158;.5937,.3783,.1512;-.9236,.7496,.3424;.4044,-.9127,-2.8151;.7064,-1.3414,-3.6252;-.1737,-1.5694,-2.347;3.1125,-.212,1.6132;2.8049,-.1113,.69;2.6304,.4893,2.0901;1.153,4.0593,.7963;1.2233,3.3398,1.4603;.2518,4.3928,.8872;-.7025,1.603,-2.797;-1.0781,1.8461,-3.6522;-.3314,.6983,-2.9113;2.097,-2.6462,2.4233;2.653,-3.3235,2.0191;2.4904,-1.7873,2.1396;-1.1592,-2.6245,-1.4373;-2.0286,-2.1901,-1.3274;-.7877,-2.6183,-.5294;-2.3344,1.2463,-.5711;-2.8001,.3898,-.664;-1.8657,1.3857,-1.4202;1.5602,2.8831,-1.7025;.7112,2.5817,-2.0817;-4.4089,-1.4311,-1.0111;1.3436,3.3012,-.8418;-3.4834,-1.6874,.2207; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF391 water 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:-3.515,-1.2842,-.6787;.4654,-2.5325,1.6532;2.0112,1.2131,-1.2201;-3.0578,-2.3992,1.7936;-3.3662,-3.3129,1.8325;1.3577,1.8764,2.5196;1.0099,1.9645,3.4157;-2.0813,-2.4598,1.6918;.6853,1.3592,2.0139;-.3765,-2.2789,1.216;-.3096,-1.3009,1.1059;2.0722,.27,-.9462;1.5909,-.2276,-1.6402;-.1281,.4061,.8158;.5937,.3783,.1512;-.9236,.7496,.3424;.4044,-.9127,-2.8151;.7064,-1.3414,-3.6252;-.1737,-1.5694,-2.347;3.1125,-.212,1.6132;2.8049,-.1113,.69;2.6304,.4893,2.0901;1.153,4.0593,.7963;1.2233,3.3398,1.4603;.2518,4.3928,.8872;-.7025,1.603,-2.797;-1.0781,1.8461,-3.6522;-.3314,.6983,-2.9113;2.097,-2.6462,2.4233;2.653,-3.3235,2.0191;2.4904,-1.7873,2.1396;-1.1592,-2.6245,-1.4373;-2.0286,-2.1901,-1.3274;-.7877,-2.6183,-.5294;-2.3344,1.2463,-.5711;-2.8001,.3898,-.664;-1.8657,1.3857,-1.4202;1.5602,2.8831,-1.7025;.7112,2.5817,-2.0817;-4.4089,-1.4311,-1.0111;1.3436,3.3012,-.8418;-3.4834,-1.6874,.2207; Optimization 14H2O CONF391 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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/water/CONF391/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 3 4 4 4 6 6 6 8 9 10 10 11 12 12 12 13 14 14 16 17 17 17 19 20 20 20 23 23 23 26 26 26 26 29 29 32 32 35 35 38 38 33 36 40 42 10 29 12 38 5 8 42 7 9 24 10 14 11 34 14 13 15 21 17 15 16 35 18 19 28 32 21 22 31 24 25 41 27 28 37 39 30 31 33 34 36 37 39 41 1.8576 1.8204 0.965 0.9861 0.9819 1.8078 0.984 1.7958 0.9651 0.9836 1.7782 0.9652 0.9876 1.8115 1.7791 1.7336 0.9864 1.825 1.741 0.9803 1.8445 1.8329 1.8048 0.9816 0.9873 1.7527 0.965 0.9923 1.7737 1.7065 0.9782 0.9755 1.7736 0.9816 0.9652 1.8151 0.9651 0.9845 1.8155 1.8623 0.965 0.9864 0.9781 0.981 0.9793 0.9798 0.9774 0.981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 36 36 40 5 5 8 7 7 9 2 2 2 8 8 11 3 3 3 13 13 15 9 9 9 11 11 15 13 13 13 18 18 19 21 21 22 24 24 25 27 27 27 28 28 37 2 2 30 19 19 33 1 10 16 16 36 3 3 39 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 33 34 35 35 35 38 38 38 36 40 42 40 42 42 8 42 42 9 24 24 8 11 34 11 34 34 13 15 21 15 21 21 11 15 16 15 16 16 18 19 28 19 28 28 22 31 31 25 41 41 28 37 39 37 39 39 30 31 31 33 34 34 32 32 36 37 37 39 41 41 97.8769 123.1431 95.3685 120.4334 110.857 106.355 105.2598 109.7595 99.8262 106.1359 116.2569 94.1939 132.5499 104.3382 124.8127 101.2823 91.2005 95.329 105.009 93.415 118.208 93.2889 136.2792 78.5514 118.2162 97.9577 121.2098 99.3044 109.6922 106.1215 120.6253 109.0966 87.8926 106.5171 119.194 112.6443 103.4119 105.1452 108.6669 104.8654 107.2636 109.1057 105.9738 116.9229 120.2276 102.6856 103.9703 104.9486 112.6858 100.5275 105.1192 107.3718 105.7072 103.287 165.2551 166.3165 100.622 96.1379 105.6512 92.041 102.4804 106.2596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 12 4 6 10 12 12 14 17 12 6 17 20 1 26 26 23 1 10 12 4 6 10 12 12 14 17 12 6 17 20 1 26 26 23 1 2 3 8 9 11 13 15 16 19 21 24 28 31 36 37 39 41 42 2 3 8 9 11 13 15 16 19 21 24 28 31 36 37 39 41 42 29 38 10 14 14 17 14 35 32 20 23 26 29 35 35 38 38 4 29 38 10 14 14 17 14 35 32 20 23 26 29 35 35 38 38 4 3 1 25 20 1 2 2 4 6 2 1 1 1 2 15 2 1 3 3 1 25 20 1 2 2 4 6 2 1 1 1 2 15 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0212 170.153 167.6163 180.2948 178.8957 176.2951 178.0178 175.7258 180.0914 175.4673 176.8481 177.1801 172.8519 168.9958 169.9577 184.5058 168.7461 174.0654 179.5715 189.7748 190.2083 183.8186 167.4486 174.6953 183.9292 179.3509 188.3553 185.2416 170.4159 180.9802 181.7293 177.5616 170.1718 185.164 184.3922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 33 33 36 36 40 40 36 40 42 33 33 40 40 42 42 5 5 5 42 42 42 7 7 7 24 24 24 7 7 9 9 2 2 2 8 8 8 34 34 34 8 8 11 11 34 34 3 3 3 13 13 13 21 21 21 3 3 3 15 15 15 21 21 21 3 3 13 13 15 15 13 13 15 15 21 21 2 8 11 9 9 11 11 15 15 13 13 13 18 18 18 19 19 19 13 13 18 18 28 28 21 21 22 22 24 24 25 25 27 27 28 28 39 39 27 27 28 28 37 37 19 34 19 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 32 32 32 32 4 4 4 4 4 4 33 33 33 35 35 35 35 35 35 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 34 34 34 35 35 35 35 35 35 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 29 29 29 29 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 33 33 34 34 5 8 5 8 5 8 32 32 32 16 37 16 37 16 37 2 11 34 2 11 34 11 15 16 11 15 16 25 41 25 41 9 15 16 9 15 16 9 15 16 30 31 30 31 30 31 9 11 16 9 11 16 9 11 16 18 19 28 18 19 28 18 19 28 22 31 22 31 22 31 39 41 39 41 39 41 32 32 32 36 37 36 37 36 37 27 37 39 27 37 39 27 37 39 33 34 33 34 33 34 2 30 2 30 3 39 3 39 16 36 16 36 16 36 3 41 3 41 3 41 1 1 10 10 -78.4836 30.3389 -176.4395 -67.617 47.6594 156.482 73.3606 -152.1274 -38.6027 -51.6874 46.652 171.3118 -90.3488 46.3319 144.6713 -66.4493 172.7876 77.6172 -178.4467 60.7901 -34.3803 -66.2884 -168.2028 80.6848 173.2511 71.3367 -39.7757 -45.7583 -160.3918 64.109 -50.5244 -36.3258 67.3669 177.7676 104.3419 -151.9655 -41.5648 -163.5768 -59.8841 50.5165 117.2217 -132.6495 -128.4703 -18.3416 -26.6832 83.4455 -71.637 168.871 54.423 -177.1443 63.3637 -51.0843 46.3096 -73.1824 172.3696 97.6034 -136.0396 -24.0815 -169.5209 -43.1639 68.7942 -101.071 25.286 137.244 43.4312 155.8436 -123.2994 -10.887 -43.6433 68.7691 29.555 135.8741 -63.331 42.988 -138.4782 -32.1592 -158.264 54.7647 -46.6841 -146.0477 107.0444 -1.8084 -108.7163 103.26 -3.6479 146.7589 -89.2013 17.8572 23.3268 147.3666 -105.5749 -104.6611 19.3787 126.4372 106.3855 -2.6548 -121.6578 129.3019 11.978 -97.0623 -40.2084 76.6908 69.4626 -173.6382 -6.4398 89.8962 -120.3416 -24.0056 175.8717 75.0352 59.3612 -41.4752 -47.7068 -148.5432 -139.3003 119.8533 -23.4551 -124.3015 82.6504 -18.196 -103.8182 7.6103 90.4329 -22.2166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00019 0.00025 0.00056 0.00065 0.00076 0.00092 0.00102 0.00117 0.00145 0.00147 0.00181 0.00194 0.00217 0.00241 0.00266 0.00276 0.00285 0.00311 0.00334 0.00378 0.00399 0.00415 0.00433 0.00468 0.00483 0.00529 0.00559 0.00580 0.00595 0.00624 0.00651 0.00674 0.00683 0.00733 0.00755 0.00771 0.00811 0.00826 0.00859 0.00871 0.00909 0.00957 0.00978 0.01013 0.01044 0.01057 0.01107 0.01152 0.01173 0.01196 0.01224 0.01233 0.01268 0.01284 0.01321 0.01347 0.01368 0.01400 0.01434 0.01479 0.01507 0.01537 0.01561 0.01611 0.01636 0.01706 0.01713 0.01795 0.01835 0.01864 0.01934 0.02017 0.02025 0.02176 0.02748 0.03265 0.03504 0.03718 0.04007 0.04113 0.04375 0.04402 0.04533 0.04612 0.05025 0.05306 0.05500 0.06063 0.06828 0.08066 0.09315 0.33788 0.34182 0.37058 0.37683 0.38904 0.39174 0.41479 0.42535 0.43206 0.43662 0.44008 0.44342 0.44588 0.44898 0.45717 0.45802 0.45938 0.46403 0.46640 0.46710 0.47576 0.52643 0.52649 0.52689 0.52697 0.52733 0.52743 0.52772 Angle between quadratic step and forces= 80.04 degrees. 1 2 3 0.00300986 0.00001054 0.00000000 0.00000771 0.00000294 0.00000294 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 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.51029 3.44004 1.82349 1.86344 1.85561 3.41627 1.85946 3.39358 1.82382 1.85878 3.36039 1.82402 1.86635 3.42325 3.36204 3.27596 1.86406 3.44884 3.29005 1.85243 3.48565 3.46367 3.41064 1.85489 1.86574 3.31207 1.82354 1.87515 3.35189 3.22477 1.84861 1.84340 3.35167 1.85495 1.82396 3.43007 1.82386 1.86044 3.43084 3.51918 1.82359 1.86407 1.84840 1.85384 1.85057 1.85152 1.84706 1.85391 1.70827 2.14925 1.66449 2.10196 1.93482 1.85624 1.83713 1.91566 1.74230 1.85242 2.02907 1.64399 2.31343 1.82104 2.17839 1.76771 1.59175 1.66380 1.83275 1.63040 2.06312 1.62820 2.37852 1.37098 2.06326 1.70968 2.11551 1.73319 1.91449 1.85217 2.10531 1.90409 1.53402 1.85907 2.08033 1.96601 1.80488 1.83513 1.89659 1.83025 1.87210 1.90425 1.84959 2.04069 2.09837 1.79220 1.81462 1.83170 1.96674 1.75454 1.83468 1.87399 1.84494 1.80270 2.88425 2.90277 1.75618 1.67792 1.84396 1.60642 1.78862 1.85458 2.96800 2.94998 2.96973 2.92546 3.14674 3.12232 3.07693 3.10700 3.06699 3.14319 3.06248 3.08658 3.09238 3.01683 2.94953 2.96632 3.22023 2.94517 3.03801 3.13411 3.31219 3.31976 3.20824 2.92253 3.04901 3.21017 3.13026 3.28742 3.23308 2.97432 3.15870 3.17177 3.09904 2.97006 3.23172 3.21825 -1.36980 0.52951 -3.07945 -1.18014 0.83181 2.73113 1.28038 -2.65512 -0.67374 -0.90212 0.81423 2.98995 -1.57688 0.80864 2.52499 -1.15976 3.01571 1.35468 -3.11448 1.06099 -0.60005 -1.15695 -2.93569 1.40822 3.02380 1.24506 -0.69422 -0.79863 -2.79936 1.11891 -0.88182 -0.63400 1.17577 3.10263 1.82111 -2.65230 -0.72544 -2.85495 -1.04518 0.88168 2.04591 -2.31517 -2.24223 -0.32012 -0.46571 1.45640 -1.25030 2.94736 0.94986 -3.09175 1.10591 -0.89159 0.80826 -1.27727 3.00842 1.70350 -2.37434 -0.42030 -2.95870 -0.75335 1.20068 -1.76402 0.44132 2.39536 0.75802 2.71998 -2.15198 -0.19001 -0.76172 1.20025 0.51583 2.37145 -1.10534 0.75028 -2.41690 -0.56128 -2.76223 0.95582 -0.81479 -2.54901 1.86828 -0.03156 -1.89746 1.80223 -0.06367 2.56143 -1.55686 0.31167 0.40713 2.57203 -1.84263 -1.82668 0.33822 2.20674 1.85678 -0.04634 -2.12333 2.25674 0.20906 -1.69406 -0.70177 1.33851 1.21235 -3.03056 -0.11240 1.56899 -2.10036 -0.41898 3.06954 1.30961 1.03605 -0.72388 -0.83264 -2.59257 -2.43125 2.09183 -0.40937 -2.16947 1.44252 -0.31758 -1.81197 0.13282 1.57835 -0.38775 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00159 -0.00043 0.00001 0.00001 0.00003 -0.00024 -0.00008 0.00060 0.00003 -0.00006 0.00045 -0.00000 -0.00002 0.00040 0.00044 0.00026 -0.00004 -0.00090 0.00013 0.00003 0.00086 -0.00054 -0.00069 -0.00001 0.00009 -0.00086 0.00001 0.00009 0.00024 -0.00045 0.00003 0.00004 -0.00046 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00008 -0.00003 0.00001 0.00007 -0.00008 0.00016 0.00006 0.00002 0.00001 -0.00001 0.00073 0.00078 -0.00114 -0.00143 0.00130 -0.00001 -0.00025 -0.00236 -0.00058 0.00010 0.00021 0.00013 0.00278 0.00007 -0.00453 0.00410 -0.00200 0.00090 -0.00000 -0.00009 -0.00004 0.00037 0.00004 -0.00030 -0.00015 0.00008 0.00135 0.00054 -0.00162 0.00000 -0.00034 -0.00143 -0.00023 -0.00000 0.00072 0.00120 -0.00006 -0.00030 0.00060 -0.00002 -0.00014 0.00025 -0.00006 -0.00057 -0.00004 -0.00012 0.00002 0.00079 0.00003 0.00004 -0.00006 -0.00183 0.00149 -0.00015 -0.00151 0.00119 0.00094 0.00008 -0.00011 -0.00001 0.00044 0.00013 0.00045 -0.00022 0.00166 -0.00050 -0.00024 -0.00000 0.00047 -0.00039 0.00038 -0.00021 -0.00017 0.00009 0.00020 0.00112 -0.00025 -0.00005 0.00001 -0.00023 -0.00039 -0.00007 0.00035 0.00010 0.00089 0.00043 -0.00006 -0.00005 -0.00047 -0.00036 -0.00034 -0.00005 -0.00035 -0.00111 0.00039 -0.00037 0.00064 0.00080 0.00717 0.00582 0.00688 0.00553 0.00722 0.00588 -0.00355 -0.00421 -0.00478 0.00166 0.00218 0.00134 0.00186 0.00098 0.00151 0.00170 -0.00687 -0.00743 0.00482 -0.00374 -0.00430 0.00125 0.00068 0.00027 0.00078 0.00021 -0.00020 0.00001 -0.00019 0.00024 0.00004 -0.00247 -0.00221 -0.00256 0.00388 0.00415 0.00379 0.00223 0.00249 0.00214 -0.00709 -0.00708 0.00160 0.00162 0.00171 0.00173 0.00020 0.00020 0.00167 0.00018 0.00019 0.00165 0.00022 0.00022 0.00169 0.00010 -0.00175 -0.00056 0.00012 -0.00173 -0.00055 0.00042 -0.00143 -0.00025 -0.00025 0.00034 -0.00031 0.00028 -0.00000 0.00059 0.00044 0.00057 0.00008 0.00021 0.00055 0.00067 -0.00071 0.00234 -0.00162 -0.00129 -0.00133 -0.00218 -0.00223 -0.00219 -0.00224 0.00056 -0.00021 0.00059 0.00092 0.00014 0.00095 -0.00103 -0.00180 -0.00100 0.00362 0.00383 0.00228 0.00249 0.00400 0.00421 -0.00176 -0.00179 -0.00168 -0.00171 -0.00050 -0.00039 -0.00051 -0.00040 0.00091 -0.00004 0.00144 0.00049 0.00126 0.00031 -0.00037 -0.00077 -0.00052 -0.00092 -0.00047 -0.00087 0.00007 0.00097 -0.00110 0.00042 0.00159 -0.00043 0.00001 0.00001 0.00003 -0.00024 -0.00008 0.00060 0.00003 -0.00006 0.00045 -0.00000 -0.00002 0.00040 0.00044 0.00026 -0.00004 -0.00090 0.00013 0.00004 0.00086 -0.00054 -0.00069 -0.00002 0.00009 -0.00086 0.00001 0.00009 0.00024 -0.00045 0.00003 0.00004 -0.00046 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00003 0.00001 0.00006 -0.00007 0.00016 0.00006 0.00002 0.00001 -0.00001 0.00073 0.00078 -0.00114 -0.00143 0.00130 -0.00000 -0.00026 -0.00237 -0.00058 0.00010 0.00021 0.00013 0.00277 0.00005 -0.00452 0.00409 -0.00200 0.00090 -0.00000 -0.00009 -0.00005 0.00037 0.00004 -0.00030 -0.00015 0.00008 0.00135 0.00054 -0.00162 0.00000 -0.00034 -0.00143 -0.00023 -0.00001 0.00072 0.00120 -0.00006 -0.00030 0.00060 -0.00002 -0.00014 0.00025 -0.00006 -0.00057 -0.00004 -0.00012 0.00002 0.00078 0.00003 0.00004 -0.00007 -0.00184 0.00149 -0.00014 -0.00152 0.00119 0.00094 0.00008 -0.00011 -0.00001 0.00044 0.00013 0.00046 -0.00022 0.00166 -0.00050 -0.00024 -0.00000 0.00047 -0.00039 0.00037 -0.00021 -0.00017 0.00009 0.00019 0.00111 -0.00026 -0.00005 0.00001 -0.00023 -0.00039 -0.00007 0.00035 0.00010 0.00090 0.00043 -0.00006 -0.00005 -0.00047 -0.00036 -0.00034 -0.00006 -0.00036 -0.00110 0.00040 -0.00037 0.00063 0.00081 0.00717 0.00582 0.00688 0.00553 0.00722 0.00587 -0.00355 -0.00421 -0.00477 0.00166 0.00218 0.00134 0.00186 0.00098 0.00150 0.00171 -0.00687 -0.00743 0.00484 -0.00375 -0.00430 0.00125 0.00068 0.00027 0.00078 0.00021 -0.00020 0.00001 -0.00019 0.00024 0.00004 -0.00247 -0.00220 -0.00256 0.00388 0.00415 0.00379 0.00223 0.00249 0.00213 -0.00710 -0.00708 0.00161 0.00162 0.00171 0.00172 0.00020 0.00020 0.00167 0.00018 0.00019 0.00165 0.00022 0.00022 0.00169 0.00010 -0.00175 -0.00056 0.00012 -0.00173 -0.00054 0.00041 -0.00144 -0.00025 -0.00025 0.00034 -0.00031 0.00028 -0.00000 0.00059 0.00044 0.00057 0.00008 0.00021 0.00055 0.00067 -0.00070 0.00232 -0.00162 -0.00129 -0.00133 -0.00218 -0.00223 -0.00219 -0.00224 0.00056 -0.00021 0.00059 0.00092 0.00014 0.00095 -0.00103 -0.00180 -0.00100 0.00361 0.00382 0.00228 0.00249 0.00400 0.00421 -0.00176 -0.00179 -0.00168 -0.00171 -0.00050 -0.00039 -0.00051 -0.00040 0.00091 -0.00004 0.00144 0.00049 0.00126 0.00031 -0.00037 -0.00077 -0.00052 -0.00092 -0.00047 -0.00087 0.00007 0.00097 -0.00110 0.00043 3.51188 3.43961 1.82350 1.86345 1.85564 3.41603 1.85938 3.39418 1.82385 1.85871 3.36083 1.82402 1.86633 3.42365 3.36249 3.27622 1.86402 3.44794 3.29019 1.85246 3.48651 3.46313 3.40995 1.85487 1.86582 3.31121 1.82354 1.87523 3.35213 3.22432 1.84864 1.84344 3.35121 1.85493 1.82397 3.43007 1.82387 1.86045 3.43076 3.51914 1.82360 1.86413 1.84833 1.85401 1.85063 1.85154 1.84707 1.85390 1.70900 2.15003 1.66335 2.10053 1.93612 1.85624 1.83687 1.91330 1.74171 1.85252 2.02927 1.64412 2.31620 1.82110 2.17387 1.77180 1.58975 1.66470 1.83275 1.63031 2.06307 1.62857 2.37856 1.37068 2.06311 1.70977 2.11686 1.73373 1.91287 1.85217 2.10497 1.90266 1.53378 1.85907 2.08105 1.96721 1.80482 1.83483 1.89719 1.83022 1.87196 1.90450 1.84953 2.04012 2.09832 1.79208 1.81465 1.83248 1.96677 1.75458 1.83461 1.87216 1.84643 1.80255 2.88273 2.90396 1.75713 1.67800 1.84385 1.60641 1.78906 1.85471 2.96847 2.94976 2.97139 2.92495 3.14649 3.12231 3.07740 3.10660 3.06737 3.14298 3.06231 3.08667 3.09257 3.01795 2.94928 2.96627 3.22024 2.94494 3.03763 3.13405 3.31255 3.31987 3.20914 2.92296 3.04895 3.21012 3.12980 3.28706 3.23274 2.97426 3.15834 3.17067 3.09943 2.96969 3.23236 3.21906 -1.36263 0.53533 -3.07257 -1.17460 0.83904 2.73700 1.27684 -2.65933 -0.67852 -0.90046 0.81641 2.99129 -1.57503 0.80963 2.52650 -1.15805 3.00884 1.34725 -3.10965 1.05724 -0.60435 -1.15570 -2.93501 1.40848 3.02458 1.24527 -0.69442 -0.79862 -2.79955 1.11915 -0.88178 -0.63647 1.17357 3.10007 1.82499 -2.64815 -0.72165 -2.85273 -1.04269 0.88381 2.03881 -2.32225 -2.24063 -0.31850 -0.46400 1.45812 -1.25010 2.94756 0.95153 -3.09157 1.10609 -0.88994 0.80847 -1.27705 3.01010 1.70360 -2.37609 -0.42086 -2.95858 -0.75509 1.20014 -1.76361 0.43989 2.39511 0.75777 2.72033 -2.15229 -0.18973 -0.76172 1.20084 0.51627 2.37202 -1.10525 0.75049 -2.41636 -0.56061 -2.76293 0.95815 -0.81641 -2.55030 1.86694 -0.03374 -1.89969 1.80003 -0.06591 2.56199 -1.55707 0.31226 0.40805 2.57217 -1.84168 -1.82771 0.33642 2.20575 1.86039 -0.04251 -2.12105 2.25924 0.21306 -1.68985 -0.70353 1.33672 1.21067 -3.03227 -0.11289 1.56860 -2.10087 -0.41938 3.07045 1.30957 1.03749 -0.72339 -0.83138 -2.59225 -2.43162 2.09106 -0.40989 -2.17039 1.44205 -0.31845 -1.81190 0.13380 1.57725 -0.38733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.021394 0.003007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565286e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.4384137954 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) -0.0440300450 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.779016 0.000000 6.088349 4.967416 0.000000 2.750389 3.528430 6.915613 0.000000 3.231655 3.914351 7.662859 0.965122 0.000000 6.630358 4.581011 3.853931 6.189061 7.051005 0.000000 6.913230 4.860688 4.801881 6.182179 7.036219 0.965229 0.000000 3.009372 2.547986 6.222321 0.983622 1.548769 5.595935 5.665845 0.000000 5.646221 3.914542 3.498264 5.308934 6.186782 0.987632 1.561076 4.726753 0.000000 3.798573 0.981948 4.881593 2.745372 3.222956 4.687578 4.976665 1.779117 3.872912 0.000000 3.668685 1.554664 4.137243 3.038336 3.730787 3.856690 4.211824 2.196580 2.981675 0.986416 0.000000 5.805527 4.146460 0.983984 6.399098 7.080619 3.886303 4.798587 5.626934 3.445570 4.143501 3.514579 0.000000 5.301926 4.174431 1.558437 6.173875 6.793461 4.667477 5.541204 5.437753 4.085325 4.029445 3.507829 0.980263 0.000000 4.069598 3.112739 3.061508 4.172411 5.034899 2.696720 3.237747 3.577091 1.733566 2.726029 1.741020 2.822228 3.064068 0.000000 4.509306 3.278013 2.141665 4.872917 5.668561 2.904709 3.653228 4.193265 2.107099 3.022557 2.132419 1.844527 2.137910 0.981564 0.000000 3.448833 3.797288 3.356943 4.071344 4.968970 3.348735 3.828747 3.668916 2.398706 3.199067 2.272522 3.296287 3.347829 0.987305 1.573667 0.000000 4.479286 4.753242 3.105586 5.952890 6.448151 6.094863 6.889705 5.374385 5.344086 4.327407 4.004355 2.770040 1.804834 3.899568 3.240634 3.807469 0.000000 5.148297 5.416477 3.743292 6.682159 7.089347 6.966867 7.784296 6.106695 6.252383 5.048661 4.839114 3.411591 2.441933 4.844876 4.151071 4.771885 0.964973 0.000000 3.745482 4.163880 3.712971 5.113831 5.540752 6.156579 6.862861 4.554486 5.322783 3.638673 3.466020 3.223368 2.326777 3.729424 3.259437 3.629500 0.992285 1.568520 0.000000 7.094069 3.520491 3.357299 6.548952 7.185939 2.874452 3.522392 5.659883 2.918945 4.074697 3.626860 2.804460 3.591672 3.394045 2.971572 4.339268 5.237792 5.874134 5.322151 0.000000 6.571954 3.501979 2.456157 6.389370 7.045497 3.064783 3.867870 5.513103 2.899565 3.885492 3.359882 1.832896 2.630107 2.981012 2.328020 3.842349 4.323283 4.953605 4.496940 0.978242 0.000000 6.969718 3.742914 3.444535 6.386433 7.105099 1.930954 2.561211 5.572753 2.132112 4.179499 3.580105 3.094949 3.938198 3.039759 2.814194 3.968971 5.566084 6.302165 5.638196 0.975486 1.533366 0.000000 7.246988 6.682752 3.592168 7.774164 8.708978 2.788643 3.357004 7.332160 2.998627 6.533620 5.564808 4.270914 4.950369 3.871334 3.778720 3.933491 6.190647 6.994088 6.582082 4.769793 4.487096 4.074530 0.000000 6.957603 5.924148 3.511175 7.167638 8.090777 1.811504 2.400061 6.678979 2.125711 5.847097 4.900167 3.991973 4.740731 3.293634 3.298555 3.545129 6.085533 6.931320 6.367741 4.025839 3.873577 3.240669 0.981599 0.000000 6.990666 6.970851 4.200823 7.609657 8.565161 3.196890 3.586733 7.283450 3.265030 6.709295 5.725538 4.865528 5.434072 4.005383 4.095711 3.866713 6.471412 7.310929 6.796311 5.469464 5.181151 4.726797 0.965200 1.543139 0.000000 4.553435 6.186358 3.162656 6.529898 7.259077 5.708377 6.454501 6.209393 5.012974 5.592860 4.880571 3.591859 3.154164 3.849023 3.445580 3.260883 2.748549 3.367557 3.247546 6.107216 5.234516 6.019312 4.731628 4.984972 4.718789 0.000000 4.957749 7.049944 3.982329 7.183257 7.869731 6.635153 7.370810 6.935766 5.954068 6.419294 5.756189 4.441938 3.933373 4.789478 4.406262 4.145279 3.241828 3.653085 3.766566 7.037098 6.145231 6.969034 5.446618 5.802204 5.372208 0.965144 0.000000 4.364697 5.648744 2.934737 6.258184 6.914052 5.808284 6.590418 5.850158 5.072272 5.089317 4.487283 3.134098 2.483576 3.744117 3.215190 3.307616 1.773744 2.397308 2.342237 5.758499 4.843738 5.816355 5.219817 5.339085 5.330874 0.984502 1.556832 0.000000 6.555265 1.807813 5.308150 5.198925 5.535353 4.583689 4.840005 4.245934 4.266567 2.776817 3.055685 4.456310 4.755842 4.105130 4.070648 4.998528 5.771559 6.341974 5.391832 2.759193 3.151438 3.197946 6.964365 6.125591 7.437250 7.290057 8.195957 6.748452 0.000000 7.034191 2.354799 5.611169 5.789407 6.022066 5.382159 5.710833 4.823511 5.079278 3.303611 3.701572 4.695046 4.909480 4.805469 4.629579 5.673859 5.851250 6.290905 5.489063 3.171370 3.479663 3.813501 7.632241 6.837800 8.160189 7.663182 8.532794 7.027838 0.965003 0.000000 6.652881 2.211979 4.529896 5.592554 6.059889 3.853648 4.230469 4.642580 3.629689 3.051904 3.024155 3.732246 4.186737 3.663408 3.498757 4.617478 5.446600 6.050976 5.222556 1.773629 2.238154 2.281415 6.146237 5.324861 6.691362 6.786695 7.712377 6.297071 0.986423 1.549460 0.000000 2.814517 3.492710 4.982571 3.754215 4.004511 6.500061 7.022553 3.266255 5.584158 2.787892 2.990264 4.365983 3.653686 3.914688 3.822730 3.822001 2.696974 3.148605 1.706475 5.776987 5.153323 6.041477 7.416832 7.045987 7.525805 4.464279 4.989875 3.728220 5.050521 5.193052 5.178341 0.000000 1.857566 3.901456 5.283277 3.292973 3.610360 6.542405 6.999304 3.031641 5.579124 3.034216 3.109103 4.797328 4.129143 3.865956 3.957204 3.556826 3.124848 3.671560 2.205792 6.244293 5.635154 6.369034 7.327185 6.994699 7.310212 4.278554 4.753818 3.705724 5.594350 5.865228 5.710024 0.978131 0.000000 3.039766 2.518180 4.794815 3.255410 3.565076 5.839661 6.308513 2.575290 4.945515 1.825048 2.153651 4.085961 3.550595 3.375184 3.369141 3.481547 3.091050 3.666953 2.186516 5.058896 4.547435 5.310540 7.079141 6.595592 7.227942 4.792596 5.455913 4.108764 4.128022 4.339348 4.308145 0.981012 1.536292 0.000000 2.794440 5.202501 4.393914 4.405149 5.256275 4.856070 5.253095 4.349683 3.976653 4.410707 3.660686 4.529093 4.327026 2.738115 3.138316 1.752673 4.147071 5.026938 3.968740 6.047055 5.463209 5.683721 4.684537 4.600757 4.326169 2.783008 3.381022 3.128753 6.614827 7.243368 6.311126 4.137016 3.531873 4.162862 0.000000 1.820390 4.957086 4.912756 3.726292 4.501469 5.443549 5.799934 3.766492 4.500939 4.065739 3.491926 4.881971 4.540330 3.054412 3.490321 2.159536 4.073444 4.905235 3.683642 6.364461 5.787988 6.089739 5.587857 5.422411 5.267245 3.228260 3.743737 3.352660 6.536851 7.122038 6.371011 3.518101 2.773302 3.621723 0.979279 0.000000 3.224688 5.498390 3.885877 5.106420 5.908344 5.113988 5.655926 4.951614 4.277960 4.753604 4.002569 4.120328 3.820892 2.996403 3.087523 2.097394 3.518868 4.349171 3.529173 6.044548 5.339381 5.774124 4.601445 4.653767 4.341678 1.815522 2.411311 2.247307 6.836088 7.377251 6.458817 4.072088 3.580724 4.241234 0.979785 1.560982 0.000000 6.646177 6.464354 1.795804 7.839058 8.669223 4.345147 5.228958 7.302537 4.110798 6.238139 5.374842 2.768113 3.111465 3.915011 3.262531 3.860352 4.120910 4.719346 4.821497 4.794025 4.029837 4.610758 2.791664 3.213294 3.270696 2.820658 3.440513 3.132490 6.919791 7.318875 6.118782 6.148121 6.225516 6.095387 4.373419 5.128983 3.749452 0.000000 5.896987 6.337597 2.074920 7.350706 8.166548 4.699692 5.539941 6.888638 4.274168 5.973566 5.126162 2.913045 2.976747 3.719272 3.139200 3.450416 3.583748 4.215869 4.252727 5.217557 4.395245 5.046292 3.265173 3.658217 3.507873 1.862268 2.491838 2.307060 7.038940 7.447033 6.330342 5.569465 5.553880 5.629960 3.652513 4.375299 2.916922 0.977422 0.000000 0.964951 5.663025 6.946395 3.260259 3.565703 7.527199 7.777507 3.712305 6.548793 4.683880 4.615457 6.700958 6.151503 5.003783 5.445230 4.328363 5.166348 5.745218 4.443022 8.058798 7.528280 7.928208 8.021560 7.784001 7.696959 5.112035 5.367475 4.977092 7.456405 7.914078 7.593048 3.488025 2.518268 3.841179 3.415460 2.454485 3.817011 7.397270 6.592722 0.000000 6.682659 6.405312 2.224593 7.668881 8.548674 3.650903 4.474821 7.164977 3.515581 6.191146 5.263621 3.119279 3.626396 3.646189 3.176700 3.612874 4.746874 5.450394 5.318899 4.636604 4.015798 4.261274 1.815114 2.305577 2.317998 3.300439 3.984984 3.723340 6.826410 7.333844 6.008038 6.460080 6.462291 6.299196 4.221777 5.067279 3.781918 0.981045 1.566769 7.450746 0.000000 0.986090 4.284784 6.378027 1.778240 2.292163 6.436003 6.613200 2.174088 5.465838 3.315642 3.317527 6.004867 5.598405 3.999382 4.571075 3.536448 4.993147 5.697797 4.190607 6.900884 6.499852 6.753619 7.406208 6.997316 7.166928 5.259939 5.768050 5.043468 6.075528 6.600482 6.275302 3.004857 2.183043 2.948957 3.248638 2.358901 3.841014 7.072864 6.412553 1.561851 7.022413 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:-3.2146,-1.751,-1.0506;-1.6611,2.5145,.4431;2.2148,-.4486,1.3772;-3.7864,.8289,-1.8133;-4.6891,1.0759,-1.5777;2.3189,1.8394,-1.7223;2.1681,2.3218,-2.5446;-3.2157,1.2571,-1.1363;1.4925,1.3271,-1.549;-1.9977,1.6597,.0965;-1.198,1.2125,-.2691;1.5232,.1737,1.6977;.8326,-.397,2.0954;.2386,.3885,-.806;.673,.2446,.0623;.0009,-.5076,-1.1456;-.4497,-1.6104,2.4707;-.5915,-1.9115,3.3765;-1.3236,-1.27,2.1465;1.8106,2.8526,.9192;1.6931,1.9493,1.2759;2.0492,2.6981,-.0139;3.8783,-.471,-1.8064;3.3662,.3658,-1.8382;3.5667,-.981,-2.5643;.7986,-3.1603,.575;.7484,-4.1024,.7785;.3325,-2.6993,1.3094;-.7163,3.9591,.9804;-.8896,4.1963,1.8996;.1975,3.5877,.9784;-2.7632,-.6297,1.4912;-2.9766,-1.1501,.6909;-2.5224,.2502,1.1303;-.5078,-2.1085,-1.6459;-1.4658,-2.0636,-1.4478;-.1041,-2.587,-.8922;3.2224,-1.7179,.6036;2.4516,-2.3072,.4857;-3.8941,-2.389,-1.3003;3.41,-1.3314,-.2783;-3.5059,-.8801,-1.4097; 0.3378671 0.2739950 0.2172816 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= 9.03D-05 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 -1070.74228441806 -1070.74228442 1 1.067094093532e+03 -5.084154593039e+03 1.669909231326e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. 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= 6.14D+01 1.21D+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= 2.10D+00 1.57D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.07D-02 1.36D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.18D-05 5.17D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.02D-07 1.79D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.06D-10 5.44D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.71D-14 2.43D-08. 3 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.20D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.624 -0.789 160.001 -0.571 0.401 152.713 145.034 -0.318 148.084 -0.546 0.342 142.576 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14776.900S Tue Nov 5 09:19:52 2024 -19.13008 -19.12963 -19.12885 -19.12789 -19.12439 -19.12337 -19.12108 -19.11971 -19.11593 -19.11577 -19.11575 -19.11446 -19.11269 -19.11151 -1.02988 -1.02393 -1.02331 -1.01654 -1.01439 -1.01205 -1.01000 -1.00918 -1.00722 -1.00038 -0.99704 -0.99282 -0.98927 -0.98840 -0.54600 -0.54471 -0.54276 -0.53746 -0.53667 -0.53143 -0.52946 -0.52847 -0.52740 -0.52644 -0.52395 -0.52193 -0.51869 -0.51606 -0.44093 -0.43592 -0.43002 -0.42290 -0.41540 -0.41290 -0.40161 -0.39778 -0.39354 -0.39093 -0.38590 -0.38111 -0.37557 -0.36548 -0.33132 -0.32964 -0.32764 -0.32667 -0.32494 -0.32314 -0.32257 -0.32074 -0.31997 -0.31872 -0.31672 -0.31477 -0.31384 -0.31187 -0.00007 0.02676 0.03166 0.04002 0.06236 0.06486 0.07135 0.07401 0.08222 0.09532 0.10320 0.10771 0.11195 0.12039 0.12161 0.12335 0.12805 0.13013 0.13792 0.14848 0.15085 0.15447 0.15959 0.16053 0.16761 0.16885 0.17340 0.17855 0.18232 0.18536 0.19047 0.19177 0.19516 0.20030 0.20879 0.21022 0.21208 0.21684 0.21958 0.22454 0.23000 0.23549 0.24094 0.24714 0.25213 0.25394 0.25882 0.26051 0.26238 0.26568 0.26987 0.27347 0.27424 0.28012 0.28382 0.28507 0.28571 0.28744 0.29017 0.29380 0.29625 0.30014 0.30209 0.30343 0.31095 0.31969 0.33751 0.35230 0.36263 0.37422 0.38513 0.40124 0.41873 0.42465 0.44002 0.44471 0.45352 0.47079 0.47791 0.48561 0.49188 0.49697 0.51054 0.51403 0.52002 0.53383 0.54106 0.54515 0.55064 0.55815 0.57040 0.57170 0.57660 0.58667 0.59773 0.59989 0.60561 0.61226 0.62461 0.62597 0.63383 0.64587 0.64915 0.65488 0.65990 0.67090 0.67507 0.67861 0.69077 0.70717 0.71686 0.74707 0.93791 0.94797 0.95140 0.95976 0.97229 0.98315 0.98909 0.99272 0.99781 1.00084 1.01562 1.01718 1.02617 1.03245 1.03426 1.03741 1.04498 1.05238 1.05738 1.06583 1.06766 1.07527 1.08391 1.08658 1.08833 1.09302 1.09571 1.09861 1.10616 1.11509 1.11761 1.12518 1.13439 1.13727 1.14831 1.15088 1.16176 1.17403 1.17688 1.18569 1.19739 1.21779 1.23586 1.24642 1.25130 1.26184 1.26565 1.27287 1.29260 1.29637 1.29896 1.30587 1.31186 1.31901 1.32391 1.33693 1.34632 1.35767 1.36240 1.36832 1.36899 1.37401 1.38474 1.39346 1.40510 1.40979 1.41368 1.42124 1.43613 1.44007 1.44575 1.45068 1.45896 1.46720 1.47767 1.49915 1.50601 1.51841 1.52720 1.54581 1.55771 1.56114 1.56826 1.57579 1.57888 1.59858 1.60923 1.61483 1.61887 1.62942 1.64012 1.65351 1.66419 1.67981 1.68303 1.69273 1.71383 1.71534 1.72536 1.73118 1.74729 1.75728 1.77372 1.78744 1.79235 1.79887 1.80527 1.82620 1.84056 1.84523 1.85148 1.89753 2.02399 2.02622 2.03427 2.03645 2.04431 2.04792 2.06091 2.21490 2.22196 2.24189 2.24967 2.26038 2.27191 2.29792 2.30395 2.31798 2.32242 2.32895 2.33645 2.36618 2.37634 2.38436 2.42222 2.42795 2.43656 2.46067 2.48534 2.50009 2.55012 2.56566 2.57198 2.57753 2.58933 2.59416 2.60818 2.66516 2.68489 2.69894 2.70699 2.71246 2.72113 2.73164 2.73707 2.74139 2.75672 2.76155 2.77356 2.78892 2.80157 2.80803 2.81966 2.85086 2.86458 2.87089 2.89689 2.94134 3.07237 3.07744 3.07813 3.08017 3.08797 3.09267 3.09531 3.09917 3.10383 3.10991 3.11651 3.11919 3.12328 3.12922 3.13608 3.14297 3.14426 3.15373 3.15863 3.16208 3.16406 3.17686 3.18872 3.19059 3.19366 3.19947 3.20823 3.21584 3.29829 3.30158 3.30720 3.31278 3.31670 3.31952 3.32186 3.33026 3.33664 3.34917 3.35926 3.36905 3.38574 3.40374 3.68618 3.69044 3.70346 3.71211 3.71745 3.72114 3.72439 3.74485 3.74869 3.75648 3.76130 3.76351 3.77614 3.84725 3.90385 3.90544 3.91094 3.91924 3.92539 3.92992 3.93223 3.93727 3.94304 3.94901 3.95801 3.96458 4.00874 4.01574 4.99879 5.00828 5.01136 5.02332 5.02410 5.03314 5.04566 5.04644 5.05527 5.06662 5.07831 5.08844 5.09361 5.21609 5.36154 5.37944 5.39764 5.40951 5.41208 5.42739 5.44613 5.46142 5.46837 5.48100 5.50401 5.52183 5.55157 5.57066 5.65255 5.66126 5.66789 5.66953 5.67136 5.67510 5.67937 5.70698 5.71461 5.73607 5.74062 5.74837 5.76842 5.83275 49.87019 49.87968 49.89405 49.90100 49.90351 49.91877 49.92037 49.92705 49.92870 49.93631 49.94198 49.97054 49.97722 50.00134 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 -0.749136 0.462132 0.395827 -0.722721 0.315422 -0.749992 0.333787 0.398700 0.396334 -0.862600 0.396879 -0.819089 0.395214 -0.814590 0.421336 0.447980 -0.779092 0.348559 0.422044 -0.738159 0.388466 0.357278 -0.711907 0.403700 0.304548 -0.754119 0.339338 0.420149 -0.750887 0.316919 0.416776 -0.700578 0.342828 0.364922 -0.807166 0.407260 0.403657 -0.820022 0.399823 0.349347 0.424749 0.406082 -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 0.006293 -0.008599 -0.019870 -0.003590 -0.028048 0.054726 -0.008489 0.007586 -0.003659 0.005369 -0.017193 0.007172 0.003751 0.004550 0.00000 -3.24008296e+00 -2.36040908e+00 4.62322881e-02 1.57623827e+02 -7.89321042e-01 1.60000694e+02 -5.70841241e-01 4.01128468e-01 1.52712663e+02 -14.7254 -7.5770 -0.0008 -0.0002 0.0007 4.2335 16.5895 28.8095 36.4727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9413 28.0639 35.3101 42.3928 47.0426 49.5929 55.3735 59.6591 60.1086 63.4382 68.9928 72.0229 74.6575 82.2164 91.9716 135.5029 143.5030 155.4288 165.1208 168.8554 175.7319 182.6723 190.4704 196.8015 199.2561 202.8261 210.6537 220.4630 224.8271 229.5131 232.2265 236.6491 241.1454 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF391/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF391 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1276.4384137954 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) -0.0440300450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.779016 0.000000 6.088349 4.967416 0.000000 2.750389 3.528430 6.915613 0.000000 3.231655 3.914351 7.662859 0.965122 0.000000 6.630358 4.581011 3.853931 6.189061 7.051005 0.000000 6.913230 4.860688 4.801881 6.182179 7.036219 0.965229 0.000000 3.009372 2.547986 6.222321 0.983622 1.548769 5.595935 5.665845 0.000000 5.646221 3.914542 3.498264 5.308934 6.186782 0.987632 1.561076 4.726753 0.000000 3.798573 0.981948 4.881593 2.745372 3.222956 4.687578 4.976665 1.779117 3.872912 0.000000 3.668685 1.554664 4.137243 3.038336 3.730787 3.856690 4.211824 2.196580 2.981675 0.986416 0.000000 5.805527 4.146460 0.983984 6.399098 7.080619 3.886303 4.798587 5.626934 3.445570 4.143501 3.514579 0.000000 5.301926 4.174431 1.558437 6.173875 6.793461 4.667477 5.541204 5.437753 4.085325 4.029445 3.507829 0.980263 0.000000 4.069598 3.112739 3.061508 4.172411 5.034899 2.696720 3.237747 3.577091 1.733566 2.726029 1.741020 2.822228 3.064068 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0.3378671 0.2739950 0.2172816 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= 9.03D-05 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 -1070.74228441803 -1070.74228442 1 1.067094068092e+03 -5.084154587700e+03 1.669909251428e+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. PT250S Tue Nov 5 09:20:54 2024 -19.13008 -19.12963 -19.12885 -19.12789 -19.12439 -19.12338 -19.12108 -19.11971 -19.11593 -19.11577 -19.11575 -19.11446 -19.11269 -19.11151 -1.02988 -1.02393 -1.02331 -1.01654 -1.01439 -1.01205 -1.01000 -1.00918 -1.00722 -1.00038 -0.99704 -0.99282 -0.98927 -0.98840 -0.54600 -0.54471 -0.54276 -0.53746 -0.53667 -0.53143 -0.52946 -0.52847 -0.52740 -0.52644 -0.52395 -0.52193 -0.51869 -0.51606 -0.44093 -0.43592 -0.43002 -0.42290 -0.41540 -0.41290 -0.40161 -0.39778 -0.39354 -0.39093 -0.38590 -0.38111 -0.37557 -0.36548 -0.33132 -0.32964 -0.32764 -0.32667 -0.32494 -0.32314 -0.32257 -0.32074 -0.31997 -0.31872 -0.31672 -0.31477 -0.31384 -0.31187 -0.00007 0.02676 0.03166 0.04002 0.06236 0.06486 0.07135 0.07401 0.08222 0.09532 0.10320 0.10771 0.11195 0.12039 0.12161 0.12335 0.12805 0.13013 0.13792 0.14848 0.15085 0.15447 0.15959 0.16053 0.16761 0.16885 0.17340 0.17855 0.18232 0.18536 0.19047 0.19177 0.19516 0.20030 0.20879 0.21022 0.21208 0.21684 0.21958 0.22454 0.23000 0.23549 0.24094 0.24714 0.25213 0.25394 0.25882 0.26051 0.26238 0.26568 0.26987 0.27347 0.27424 0.28012 0.28382 0.28507 0.28571 0.28744 0.29017 0.29380 0.29625 0.30014 0.30209 0.30343 0.31095 0.31969 0.33751 0.35230 0.36263 0.37422 0.38513 0.40124 0.41873 0.42465 0.44002 0.44471 0.45352 0.47079 0.47791 0.48561 0.49188 0.49697 0.51053 0.51403 0.52002 0.53383 0.54106 0.54515 0.55064 0.55815 0.57040 0.57170 0.57660 0.58667 0.59773 0.59989 0.60561 0.61226 0.62461 0.62597 0.63383 0.64587 0.64915 0.65488 0.65990 0.67090 0.67507 0.67861 0.69077 0.70717 0.71686 0.74707 0.93791 0.94797 0.95140 0.95976 0.97229 0.98315 0.98909 0.99272 0.99781 1.00084 1.01562 1.01718 1.02617 1.03245 1.03426 1.03741 1.04498 1.05238 1.05738 1.06583 1.06766 1.07527 1.08391 1.08658 1.08833 1.09302 1.09571 1.09861 1.10616 1.11509 1.11761 1.12518 1.13439 1.13727 1.14831 1.15088 1.16176 1.17403 1.17688 1.18569 1.19739 1.21779 1.23586 1.24642 1.25130 1.26184 1.26565 1.27287 1.29260 1.29637 1.29896 1.30587 1.31186 1.31901 1.32391 1.33693 1.34632 1.35767 1.36240 1.36832 1.36899 1.37401 1.38474 1.39346 1.40510 1.40979 1.41368 1.42124 1.43613 1.44007 1.44575 1.45068 1.45896 1.46720 1.47767 1.49915 1.50601 1.51841 1.52720 1.54581 1.55771 1.56114 1.56826 1.57579 1.57888 1.59858 1.60923 1.61483 1.61887 1.62942 1.64012 1.65351 1.66419 1.67981 1.68303 1.69273 1.71383 1.71534 1.72536 1.73118 1.74729 1.75728 1.77372 1.78744 1.79235 1.79887 1.80527 1.82620 1.84056 1.84523 1.85148 1.89753 2.02399 2.02622 2.03427 2.03645 2.04431 2.04792 2.06091 2.21490 2.22196 2.24189 2.24967 2.26038 2.27191 2.29792 2.30395 2.31798 2.32242 2.32895 2.33645 2.36618 2.37634 2.38437 2.42222 2.42795 2.43656 2.46067 2.48534 2.50009 2.55012 2.56566 2.57198 2.57753 2.58933 2.59416 2.60818 2.66516 2.68489 2.69894 2.70699 2.71246 2.72113 2.73164 2.73707 2.74139 2.75672 2.76155 2.77356 2.78892 2.80157 2.80803 2.81966 2.85086 2.86458 2.87089 2.89689 2.94135 3.07237 3.07744 3.07813 3.08017 3.08797 3.09267 3.09531 3.09917 3.10383 3.10991 3.11651 3.11919 3.12328 3.12922 3.13608 3.14297 3.14426 3.15373 3.15863 3.16208 3.16406 3.17686 3.18872 3.19059 3.19366 3.19947 3.20823 3.21584 3.29829 3.30158 3.30720 3.31278 3.31670 3.31952 3.32186 3.33026 3.33664 3.34917 3.35926 3.36905 3.38574 3.40374 3.68618 3.69044 3.70346 3.71211 3.71745 3.72114 3.72439 3.74485 3.74868 3.75648 3.76130 3.76351 3.77614 3.84725 3.90385 3.90544 3.91094 3.91924 3.92539 3.92992 3.93223 3.93727 3.94304 3.94901 3.95801 3.96458 4.00874 4.01574 4.99879 5.00828 5.01136 5.02332 5.02410 5.03314 5.04566 5.04644 5.05527 5.06662 5.07831 5.08844 5.09361 5.21609 5.36154 5.37944 5.39764 5.40951 5.41208 5.42739 5.44613 5.46142 5.46837 5.48100 5.50401 5.52183 5.55157 5.57066 5.65255 5.66126 5.66789 5.66953 5.67136 5.67510 5.67937 5.70698 5.71461 5.73607 5.74062 5.74837 5.76842 5.83275 49.87019 49.87968 49.89405 49.90100 49.90351 49.91877 49.92037 49.92705 49.92870 49.93631 49.94198 49.97054 49.97722 50.00134 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 -0.749135 0.462132 0.395827 -0.722722 0.315422 -0.749992 0.333787 0.398700 0.396334 -0.862601 0.396879 -0.819089 0.395214 -0.814589 0.421336 0.447979 -0.779091 0.348558 0.422043 -0.738159 0.388466 0.357278 -0.711909 0.403701 0.304549 -0.754117 0.339338 0.420149 -0.750886 0.316918 0.416776 -0.700578 0.342828 0.364922 -0.807166 0.407260 0.403657 -0.820021 0.399823 0.349347 0.424749 0.406081 -0.00000 -8.2355 -5.9996 0.1175 10.1898 -110.0558 -87.7408 -85.6449 6.3474 -9.3726 -9.3479 -15.5753 6.7397 8.8356 6.3474 -9.3726 -9.3479 -262.5371 -137.2993 29.6863 -40.2935 -10.7897 -68.9386 21.1372 4.1007 29.2866 -27.6616 -3174.1025 -2211.1996 -1032.3818 140.9311 217.7926 7.9142 -71.3670 -185.1944 -106.2139 -883.0394 -771.1314 -435.6897 80.5438 -92.2822 16.7153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF391 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7422844 RMSD=6.904e-09 Dipole=-3.1876622,-1.5774947,-1.849898 Quadrupole=-7.4802484,-5.0114524,12.4917008,-5.7120102,3.5040145,7.5396125 PG=C01 [X(H28O14)] 0 -3.5149722859 -1.2842355696 -0.6786811536 0 0.4653633306 -2.532508546 1.6532148684 0 2.011159602 1.2131008774 -1.2201356376 0 -3.0577515472 -2.3992417217 1.7936360455 0 -3.3662120996 -3.3129175375 1.832476481 0 1.3576774068 1.8764354103 2.519614284 0 1.0098857022 1.9645433298 3.4156867363 0 -2.0812926321 -2.4597653504 1.6917649334 0 0.6853219254 1.3591742602 2.01385097 0 -0.3765257905 -2.2788790556 1.2160460421 0 -0.3096268176 -1.3009173258 1.1059007875 0 2.0722416281 0.2699844549 -0.9462287141 0 1.5908513583 -0.2275996359 -1.6401942156 0 -0.128127491 0.4061443039 0.8158171529 0 0.5936791882 0.3783190192 0.1512210314 0 -0.9235660781 0.7495801976 0.3424256018 0 0.404423887 -0.9127246079 -2.81510654 0 0.7063836501 -1.3414174892 -3.6251782903 0 -0.1737287175 -1.5694383145 -2.3470291627 0 3.1125033035 -0.2119696118 1.6131794322 0 2.8049438755 -0.111253474 0.6900213875 0 2.630408076 0.4892703961 2.0900637603 0 1.1529566607 4.0593171928 0.7963486469 0 1.2233108362 3.339785722 1.4603220882 0 0.2517748739 4.3928317983 0.8871820198 0 -0.7024717922 1.6030209247 -2.7970196052 0 -1.078058157 1.8460680267 -3.6522189954 0 -0.3313832025 0.698329024 -2.9113435552 0 2.096986615 -2.6462132475 2.4233228173 0 2.6529526939 -3.3235033886 2.0190832116 0 2.4904469804 -1.787308602 2.1395947021 0 -1.1592201094 -2.6245474952 -1.4373001517 0 -2.028638236 -2.1900665102 -1.3273967584 0 -0.7876739821 -2.6183027838 -0.5293910627 0 -2.3344319393 1.2463084724 -0.5711277823 0 -2.8000888533 0.389844383 -0.6639771119 0 -1.8657236747 1.3857468565 -1.4201551623 0 1.5601558 2.8830908004 -1.7024647776 0 0.7111876404 2.5817286766 -2.081658924 0 -4.4088834516 -1.4310895001 -1.0110767029 0 1.3435727274 3.3011618918 -0.8417919198 0 -3.483430388 -1.6873725387 0.2206843399 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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:-3.515,-1.2842,-.6787;.4654,-2.5325,1.6532;2.0112,1.2131,-1.2201;-3.0578,-2.3992,1.7936;-3.3662,-3.3129,1.8325;1.3577,1.8764,2.5196;1.0099,1.9645,3.4157;-2.0813,-2.4598,1.6918;.6853,1.3592,2.0139;-.3765,-2.2789,1.216;-.3096,-1.3009,1.1059;2.0722,.27,-.9462;1.5909,-.2276,-1.6402;-.1281,.4061,.8158;.5937,.3783,.1512;-.9236,.7496,.3424;.4044,-.9127,-2.8151;.7064,-1.3414,-3.6252;-.1737,-1.5694,-2.347;3.1125,-.212,1.6132;2.8049,-.1113,.69;2.6304,.4893,2.0901;1.153,4.0593,.7963;1.2233,3.3398,1.4603;.2518,4.3928,.8872;-.7025,1.603,-2.797;-1.0781,1.8461,-3.6522;-.3314,.6983,-2.9113;2.097,-2.6462,2.4233;2.653,-3.3235,2.0191;2.4904,-1.7873,2.1396;-1.1592,-2.6245,-1.4373;-2.0286,-2.1901,-1.3274;-.7877,-2.6183,-.5294;-2.3344,1.2463,-.5711;-2.8001,.3898,-.664;-1.8657,1.3857,-1.4202;1.5602,2.8831,-1.7025;.7112,2.5817,-2.0817;-4.4089,-1.4311,-1.0111;1.3436,3.3012,-.8418;-3.4834,-1.6874,.2207; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF391/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF391 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1276.4384137954 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) -0.0440300450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.779016 0.000000 6.088349 4.967416 0.000000 2.750389 3.528430 6.915613 0.000000 3.231655 3.914351 7.662859 0.965122 0.000000 6.630358 4.581011 3.853931 6.189061 7.051005 0.000000 6.913230 4.860688 4.801881 6.182179 7.036219 0.965229 0.000000 3.009372 2.547986 6.222321 0.983622 1.548769 5.595935 5.665845 0.000000 5.646221 3.914542 3.498264 5.308934 6.186782 0.987632 1.561076 4.726753 0.000000 3.798573 0.981948 4.881593 2.745372 3.222956 4.687578 4.976665 1.779117 3.872912 0.000000 3.668685 1.554664 4.137243 3.038336 3.730787 3.856690 4.211824 2.196580 2.981675 0.986416 0.000000 5.805527 4.146460 0.983984 6.399098 7.080619 3.886303 4.798587 5.626934 3.445570 4.143501 3.514579 0.000000 5.301926 4.174431 1.558437 6.173875 6.793461 4.667477 5.541204 5.437753 4.085325 4.029445 3.507829 0.980263 0.000000 4.069598 3.112739 3.061508 4.172411 5.034899 2.696720 3.237747 3.577091 1.733566 2.726029 1.741020 2.822228 3.064068 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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:-3.2146,-1.751,-1.0506;-1.6611,2.5145,.4431;2.2148,-.4486,1.3772;-3.7864,.8289,-1.8133;-4.6891,1.0759,-1.5777;2.3189,1.8394,-1.7223;2.1681,2.3218,-2.5446;-3.2157,1.2571,-1.1363;1.4925,1.3271,-1.549;-1.9977,1.6597,.0965;-1.198,1.2125,-.2691;1.5232,.1737,1.6977;.8326,-.397,2.0954;.2386,.3885,-.806;.673,.2446,.0623;.0009,-.5076,-1.1456;-.4497,-1.6104,2.4707;-.5915,-1.9115,3.3765;-1.3236,-1.27,2.1465;1.8106,2.8526,.9192;1.6931,1.9493,1.2759;2.0492,2.6981,-.0139;3.8783,-.471,-1.8064;3.3662,.3658,-1.8382;3.5667,-.981,-2.5643;.7986,-3.1603,.575;.7484,-4.1024,.7785;.3325,-2.6993,1.3094;-.7163,3.9591,.9804;-.8896,4.1963,1.8996;.1975,3.5877,.9784;-2.7632,-.6297,1.4912;-2.9766,-1.1501,.6909;-2.5224,.2502,1.1303;-.5078,-2.1085,-1.6459;-1.4658,-2.0636,-1.4478;-.1041,-2.587,-.8922;3.2224,-1.7179,.6036;2.4516,-2.3072,.4857;-3.8941,-2.389,-1.3003;3.41,-1.3314,-.2783;-3.5059,-.8801,-1.4097; 0.3378671 0.2739950 0.2172816 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= 9.03D-05 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 -1070.74228441803 -1070.74228442 1 1.067094068092e+03 -5.084154587700e+03 1.669909251428e+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. PT4719.400S Tue Nov 5 09:45:33 2024 -19.13008 -19.12963 -19.12885 -19.12789 -19.12439 -19.12338 -19.12108 -19.11971 -19.11593 -19.11577 -19.11575 -19.11446 -19.11269 -19.11151 -1.02988 -1.02393 -1.02331 -1.01654 -1.01439 -1.01205 -1.01000 -1.00918 -1.00722 -1.00038 -0.99704 -0.99282 -0.98927 -0.98840 -0.54600 -0.54471 -0.54276 -0.53746 -0.53667 -0.53143 -0.52946 -0.52847 -0.52740 -0.52644 -0.52395 -0.52193 -0.51869 -0.51606 -0.44093 -0.43592 -0.43002 -0.42290 -0.41540 -0.41290 -0.40161 -0.39778 -0.39354 -0.39093 -0.38590 -0.38111 -0.37557 -0.36548 -0.33132 -0.32964 -0.32764 -0.32667 -0.32494 -0.32314 -0.32257 -0.32074 -0.31997 -0.31872 -0.31672 -0.31477 -0.31384 -0.31187 -0.00007 0.02676 0.03166 0.04002 0.06236 0.06486 0.07135 0.07401 0.08222 0.09532 0.10320 0.10771 0.11195 0.12039 0.12161 0.12335 0.12805 0.13013 0.13792 0.14848 0.15085 0.15447 0.15959 0.16053 0.16761 0.16885 0.17340 0.17855 0.18232 0.18536 0.19047 0.19177 0.19516 0.20030 0.20879 0.21022 0.21208 0.21684 0.21958 0.22454 0.23000 0.23549 0.24094 0.24714 0.25213 0.25394 0.25882 0.26051 0.26238 0.26568 0.26987 0.27347 0.27424 0.28012 0.28382 0.28507 0.28571 0.28744 0.29017 0.29380 0.29625 0.30014 0.30209 0.30343 0.31095 0.31969 0.33751 0.35230 0.36263 0.37422 0.38513 0.40124 0.41873 0.42465 0.44002 0.44471 0.45352 0.47079 0.47791 0.48561 0.49188 0.49697 0.51053 0.51403 0.52002 0.53383 0.54106 0.54515 0.55064 0.55815 0.57040 0.57170 0.57660 0.58667 0.59773 0.59989 0.60561 0.61226 0.62461 0.62597 0.63383 0.64587 0.64915 0.65488 0.65990 0.67090 0.67507 0.67861 0.69077 0.70717 0.71686 0.74707 0.93791 0.94797 0.95140 0.95976 0.97229 0.98315 0.98909 0.99272 0.99781 1.00084 1.01562 1.01718 1.02617 1.03245 1.03426 1.03741 1.04498 1.05238 1.05738 1.06583 1.06766 1.07527 1.08391 1.08658 1.08833 1.09302 1.09571 1.09861 1.10616 1.11509 1.11761 1.12518 1.13439 1.13727 1.14831 1.15088 1.16176 1.17403 1.17688 1.18569 1.19739 1.21779 1.23586 1.24642 1.25130 1.26184 1.26565 1.27287 1.29260 1.29637 1.29896 1.30587 1.31186 1.31901 1.32391 1.33693 1.34632 1.35767 1.36240 1.36832 1.36899 1.37401 1.38474 1.39346 1.40510 1.40979 1.41368 1.42124 1.43613 1.44007 1.44575 1.45068 1.45896 1.46720 1.47767 1.49915 1.50601 1.51841 1.52720 1.54581 1.55771 1.56114 1.56826 1.57579 1.57888 1.59858 1.60923 1.61483 1.61887 1.62942 1.64012 1.65351 1.66419 1.67981 1.68303 1.69273 1.71383 1.71534 1.72536 1.73118 1.74729 1.75728 1.77372 1.78744 1.79235 1.79887 1.80527 1.82620 1.84056 1.84523 1.85148 1.89753 2.02399 2.02622 2.03427 2.03645 2.04431 2.04792 2.06091 2.21490 2.22196 2.24189 2.24967 2.26038 2.27191 2.29792 2.30395 2.31798 2.32242 2.32895 2.33645 2.36618 2.37634 2.38437 2.42222 2.42795 2.43656 2.46067 2.48534 2.50009 2.55012 2.56566 2.57198 2.57753 2.58933 2.59416 2.60818 2.66516 2.68489 2.69894 2.70699 2.71246 2.72113 2.73164 2.73707 2.74139 2.75672 2.76155 2.77356 2.78892 2.80157 2.80803 2.81966 2.85086 2.86458 2.87089 2.89689 2.94135 3.07237 3.07744 3.07813 3.08017 3.08797 3.09267 3.09531 3.09917 3.10383 3.10991 3.11651 3.11919 3.12328 3.12922 3.13608 3.14297 3.14426 3.15373 3.15863 3.16208 3.16406 3.17686 3.18872 3.19059 3.19366 3.19947 3.20823 3.21584 3.29829 3.30158 3.30720 3.31278 3.31670 3.31952 3.32186 3.33026 3.33664 3.34917 3.35926 3.36905 3.38574 3.40374 3.68618 3.69044 3.70346 3.71211 3.71745 3.72114 3.72439 3.74485 3.74868 3.75648 3.76130 3.76351 3.77614 3.84725 3.90385 3.90544 3.91094 3.91924 3.92539 3.92992 3.93223 3.93727 3.94304 3.94901 3.95801 3.96458 4.00874 4.01574 4.99879 5.00828 5.01136 5.02332 5.02410 5.03314 5.04566 5.04644 5.05527 5.06662 5.07831 5.08844 5.09361 5.21609 5.36154 5.37944 5.39764 5.40951 5.41208 5.42739 5.44613 5.46142 5.46837 5.48100 5.50401 5.52183 5.55157 5.57066 5.65255 5.66126 5.66789 5.66953 5.67136 5.67510 5.67937 5.70698 5.71461 5.73607 5.74062 5.74837 5.76842 5.83275 49.87019 49.87968 49.89405 49.90100 49.90351 49.91877 49.92037 49.92705 49.92870 49.93631 49.94198 49.97054 49.97722 50.00134 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 -0.749135 0.462132 0.395827 -0.722722 0.315422 -0.749992 0.333787 0.398700 0.396334 -0.862601 0.396879 -0.819089 0.395214 -0.814589 0.421336 0.447979 -0.779091 0.348558 0.422043 -0.738159 0.388466 0.357278 -0.711909 0.403701 0.304549 -0.754117 0.339338 0.420149 -0.750886 0.316918 0.416776 -0.700578 0.342828 0.364922 -0.807166 0.407260 0.403657 -0.820021 0.399823 0.349347 0.424749 0.406081 -0.00000 -8.2355 -5.9996 0.1175 10.1898 -110.0558 -87.7408 -85.6449 6.3474 -9.3726 -9.3479 -15.5753 6.7397 8.8356 6.3474 -9.3726 -9.3479 -262.5371 -137.2993 29.6863 -40.2935 -10.7897 -68.9386 21.1372 4.1007 29.2866 -27.6616 -3174.1025 -2211.1996 -1032.3818 140.9311 217.7926 7.9142 -71.3670 -185.1944 -106.2139 -883.0394 -771.1314 -435.6897 80.5438 -92.2822 16.7153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF391 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7422844 RMSD=6.904e-09 Dipole=-3.1876622,-1.5774947,-1.849898 Quadrupole=-7.4802484,-5.0114524,12.4917008,-5.7120102,3.5040145,7.5396125 PG=C01 [X(H28O14)] 0 -3.5149722859 -1.2842355696 -0.6786811536 0 0.4653633306 -2.532508546 1.6532148684 0 2.011159602 1.2131008774 -1.2201356376 0 -3.0577515472 -2.3992417217 1.7936360455 0 -3.3662120996 -3.3129175375 1.832476481 0 1.3576774068 1.8764354103 2.519614284 0 1.0098857022 1.9645433298 3.4156867363 0 -2.0812926321 -2.4597653504 1.6917649334 0 0.6853219254 1.3591742602 2.01385097 0 -0.3765257905 -2.2788790556 1.2160460421 0 -0.3096268176 -1.3009173258 1.1059007875 0 2.0722416281 0.2699844549 -0.9462287141 0 1.5908513583 -0.2275996359 -1.6401942156 0 -0.128127491 0.4061443039 0.8158171529 0 0.5936791882 0.3783190192 0.1512210314 0 -0.9235660781 0.7495801976 0.3424256018 0 0.404423887 -0.9127246079 -2.81510654 0 0.7063836501 -1.3414174892 -3.6251782903 0 -0.1737287175 -1.5694383145 -2.3470291627 0 3.1125033035 -0.2119696118 1.6131794322 0 2.8049438755 -0.111253474 0.6900213875 0 2.630408076 0.4892703961 2.0900637603 0 1.1529566607 4.0593171928 0.7963486469 0 1.2233108362 3.339785722 1.4603220882 0 0.2517748739 4.3928317983 0.8871820198 0 -0.7024717922 1.6030209247 -2.7970196052 0 -1.078058157 1.8460680267 -3.6522189954 0 -0.3313832025 0.698329024 -2.9113435552 0 2.096986615 -2.6462132475 2.4233228173 0 2.6529526939 -3.3235033886 2.0190832116 0 2.4904469804 -1.787308602 2.1395947021 0 -1.1592201094 -2.6245474952 -1.4373001517 0 -2.028638236 -2.1900665102 -1.3273967584 0 -0.7876739821 -2.6183027838 -0.5293910627 0 -2.3344319393 1.2463084724 -0.5711277823 0 -2.8000888533 0.389844383 -0.6639771119 0 -1.8657236747 1.3857468565 -1.4201551623 0 1.5601558 2.8830908004 -1.7024647776 0 0.7111876404 2.5817286766 -2.081658924 0 -4.4088834516 -1.4310895001 -1.0110767029 0 1.3435727274 3.3011618918 -0.8417919198 0 -3.483430388 -1.6873725387 0.2206843399 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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:-3.515,-1.2842,-.6787;.4654,-2.5325,1.6532;2.0112,1.2131,-1.2201;-3.0578,-2.3992,1.7936;-3.3662,-3.3129,1.8325;1.3577,1.8764,2.5196;1.0099,1.9645,3.4157;-2.0813,-2.4598,1.6918;.6853,1.3592,2.0139;-.3765,-2.2789,1.216;-.3096,-1.3009,1.1059;2.0722,.27,-.9462;1.5909,-.2276,-1.6402;-.1281,.4061,.8158;.5937,.3783,.1512;-.9236,.7496,.3424;.4044,-.9127,-2.8151;.7064,-1.3414,-3.6252;-.1737,-1.5694,-2.347;3.1125,-.212,1.6132;2.8049,-.1113,.69;2.6304,.4893,2.0901;1.153,4.0593,.7963;1.2233,3.3398,1.4603;.2518,4.3928,.8872;-.7025,1.603,-2.797;-1.0781,1.8461,-3.6522;-.3314,.6983,-2.9113;2.097,-2.6462,2.4233;2.653,-3.3235,2.0191;2.4904,-1.7873,2.1396;-1.1592,-2.6245,-1.4373;-2.0286,-2.1901,-1.3274;-.7877,-2.6183,-.5294;-2.3344,1.2463,-.5711;-2.8001,.3898,-.664;-1.8657,1.3857,-1.4202;1.5602,2.8831,-1.7025;.7112,2.5817,-2.0817;-4.4089,-1.4311,-1.0111;1.3436,3.3012,-.8418;-3.4834,-1.6874,.2207; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF391/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF391 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1276.4384137954 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) -0.0440300450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.779016 0.000000 6.088349 4.967416 0.000000 2.750389 3.528430 6.915613 0.000000 3.231655 3.914351 7.662859 0.965122 0.000000 6.630358 4.581011 3.853931 6.189061 7.051005 0.000000 6.913230 4.860688 4.801881 6.182179 7.036219 0.965229 0.000000 3.009372 2.547986 6.222321 0.983622 1.548769 5.595935 5.665845 0.000000 5.646221 3.914542 3.498264 5.308934 6.186782 0.987632 1.561076 4.726753 0.000000 3.798573 0.981948 4.881593 2.745372 3.222956 4.687578 4.976665 1.779117 3.872912 0.000000 3.668685 1.554664 4.137243 3.038336 3.730787 3.856690 4.211824 2.196580 2.981675 0.986416 0.000000 5.805527 4.146460 0.983984 6.399098 7.080619 3.886303 4.798587 5.626934 3.445570 4.143501 3.514579 0.000000 5.301926 4.174431 1.558437 6.173875 6.793461 4.667477 5.541204 5.437753 4.085325 4.029445 3.507829 0.980263 0.000000 4.069598 3.112739 3.061508 4.172411 5.034899 2.696720 3.237747 3.577091 1.733566 2.726029 1.741020 2.822228 3.064068 0.000000 4.509306 3.278013 2.141665 4.872917 5.668561 2.904709 3.653228 4.193265 2.107099 3.022557 2.132419 1.844527 2.137910 0.981564 0.000000 3.448833 3.797288 3.356943 4.071344 4.968970 3.348735 3.828747 3.668916 2.398706 3.199067 2.272522 3.296287 3.347829 0.987305 1.573667 0.000000 4.479286 4.753242 3.105586 5.952890 6.448151 6.094863 6.889705 5.374385 5.344086 4.327407 4.004355 2.770040 1.804834 3.899568 3.240634 3.807469 0.000000 5.148297 5.416477 3.743292 6.682159 7.089347 6.966867 7.784296 6.106695 6.252383 5.048661 4.839114 3.411591 2.441933 4.844876 4.151071 4.771885 0.964973 0.000000 3.745482 4.163880 3.712971 5.113831 5.540752 6.156579 6.862861 4.554486 5.322783 3.638673 3.466020 3.223368 2.326777 3.729424 3.259437 3.629500 0.992285 1.568520 0.000000 7.094069 3.520491 3.357299 6.548952 7.185939 2.874452 3.522392 5.659883 2.918945 4.074697 3.626860 2.804460 3.591672 3.394045 2.971572 4.339268 5.237792 5.874134 5.322151 0.000000 6.571954 3.501979 2.456157 6.389370 7.045497 3.064783 3.867870 5.513103 2.899565 3.885492 3.359882 1.832896 2.630107 2.981012 2.328020 3.842349 4.323283 4.953605 4.496940 0.978242 0.000000 6.969718 3.742914 3.444535 6.386433 7.105099 1.930954 2.561211 5.572753 2.132112 4.179499 3.580105 3.094949 3.938198 3.039759 2.814194 3.968971 5.566084 6.302165 5.638196 0.975486 1.533366 0.000000 7.246988 6.682752 3.592168 7.774164 8.708978 2.788643 3.357004 7.332160 2.998627 6.533620 5.564808 4.270914 4.950369 3.871334 3.778720 3.933491 6.190647 6.994088 6.582082 4.769793 4.487096 4.074530 0.000000 6.957603 5.924148 3.511175 7.167638 8.090777 1.811504 2.400061 6.678979 2.125711 5.847097 4.900167 3.991973 4.740731 3.293634 3.298555 3.545129 6.085533 6.931320 6.367741 4.025839 3.873577 3.240669 0.981599 0.000000 6.990666 6.970851 4.200823 7.609657 8.565161 3.196890 3.586733 7.283450 3.265030 6.709295 5.725538 4.865528 5.434072 4.005383 4.095711 3.866713 6.471412 7.310929 6.796311 5.469464 5.181151 4.726797 0.965200 1.543139 0.000000 4.553435 6.186358 3.162656 6.529898 7.259077 5.708377 6.454501 6.209393 5.012974 5.592860 4.880571 3.591859 3.154164 3.849023 3.445580 3.260883 2.748549 3.367557 3.247546 6.107216 5.234516 6.019312 4.731628 4.984972 4.718789 0.000000 4.957749 7.049944 3.982329 7.183257 7.869731 6.635153 7.370810 6.935766 5.954068 6.419294 5.756189 4.441938 3.933373 4.789478 4.406262 4.145279 3.241828 3.653085 3.766566 7.037098 6.145231 6.969034 5.446618 5.802204 5.372208 0.965144 0.000000 4.364697 5.648744 2.934737 6.258184 6.914052 5.808284 6.590418 5.850158 5.072272 5.089317 4.487283 3.134098 2.483576 3.744117 3.215190 3.307616 1.773744 2.397308 2.342237 5.758499 4.843738 5.816355 5.219817 5.339085 5.330874 0.984502 1.556832 0.000000 6.555265 1.807813 5.308150 5.198925 5.535353 4.583689 4.840005 4.245934 4.266567 2.776817 3.055685 4.456310 4.755842 4.105130 4.070648 4.998528 5.771559 6.341974 5.391832 2.759193 3.151438 3.197946 6.964365 6.125591 7.437250 7.290057 8.195957 6.748452 0.000000 7.034191 2.354799 5.611169 5.789407 6.022066 5.382159 5.710833 4.823511 5.079278 3.303611 3.701572 4.695046 4.909480 4.805469 4.629579 5.673859 5.851250 6.290905 5.489063 3.171370 3.479663 3.813501 7.632241 6.837800 8.160189 7.663182 8.532794 7.027838 0.965003 0.000000 6.652881 2.211979 4.529896 5.592554 6.059889 3.853648 4.230469 4.642580 3.629689 3.051904 3.024155 3.732246 4.186737 3.663408 3.498757 4.617478 5.446600 6.050976 5.222556 1.773629 2.238154 2.281415 6.146237 5.324861 6.691362 6.786695 7.712377 6.297071 0.986423 1.549460 0.000000 2.814517 3.492710 4.982571 3.754215 4.004511 6.500061 7.022553 3.266255 5.584158 2.787892 2.990264 4.365983 3.653686 3.914688 3.822730 3.822001 2.696974 3.148605 1.706475 5.776987 5.153323 6.041477 7.416832 7.045987 7.525805 4.464279 4.989875 3.728220 5.050521 5.193052 5.178341 0.000000 1.857566 3.901456 5.283277 3.292973 3.610360 6.542405 6.999304 3.031641 5.579124 3.034216 3.109103 4.797328 4.129143 3.865956 3.957204 3.556826 3.124848 3.671560 2.205792 6.244293 5.635154 6.369034 7.327185 6.994699 7.310212 4.278554 4.753818 3.705724 5.594350 5.865228 5.710024 0.978131 0.000000 3.039766 2.518180 4.794815 3.255410 3.565076 5.839661 6.308513 2.575290 4.945515 1.825048 2.153651 4.085961 3.550595 3.375184 3.369141 3.481547 3.091050 3.666953 2.186516 5.058896 4.547435 5.310540 7.079141 6.595592 7.227942 4.792596 5.455913 4.108764 4.128022 4.339348 4.308145 0.981012 1.536292 0.000000 2.794440 5.202501 4.393914 4.405149 5.256275 4.856070 5.253095 4.349683 3.976653 4.410707 3.660686 4.529093 4.327026 2.738115 3.138316 1.752673 4.147071 5.026938 3.968740 6.047055 5.463209 5.683721 4.684537 4.600757 4.326169 2.783008 3.381022 3.128753 6.614827 7.243368 6.311126 4.137016 3.531873 4.162862 0.000000 1.820390 4.957086 4.912756 3.726292 4.501469 5.443549 5.799934 3.766492 4.500939 4.065739 3.491926 4.881971 4.540330 3.054412 3.490321 2.159536 4.073444 4.905235 3.683642 6.364461 5.787988 6.089739 5.587857 5.422411 5.267245 3.228260 3.743737 3.352660 6.536851 7.122038 6.371011 3.518101 2.773302 3.621723 0.979279 0.000000 3.224688 5.498390 3.885877 5.106420 5.908344 5.113988 5.655926 4.951614 4.277960 4.753604 4.002569 4.120328 3.820892 2.996403 3.087523 2.097394 3.518868 4.349171 3.529173 6.044548 5.339381 5.774124 4.601445 4.653767 4.341678 1.815522 2.411311 2.247307 6.836088 7.377251 6.458817 4.072088 3.580724 4.241234 0.979785 1.560982 0.000000 6.646177 6.464354 1.795804 7.839058 8.669223 4.345147 5.228958 7.302537 4.110798 6.238139 5.374842 2.768113 3.111465 3.915011 3.262531 3.860352 4.120910 4.719346 4.821497 4.794025 4.029837 4.610758 2.791664 3.213294 3.270696 2.820658 3.440513 3.132490 6.919791 7.318875 6.118782 6.148121 6.225516 6.095387 4.373419 5.128983 3.749452 0.000000 5.896987 6.337597 2.074920 7.350706 8.166548 4.699692 5.539941 6.888638 4.274168 5.973566 5.126162 2.913045 2.976747 3.719272 3.139200 3.450416 3.583748 4.215869 4.252727 5.217557 4.395245 5.046292 3.265173 3.658217 3.507873 1.862268 2.491838 2.307060 7.038940 7.447033 6.330342 5.569465 5.553880 5.629960 3.652513 4.375299 2.916922 0.977422 0.000000 0.964951 5.663025 6.946395 3.260259 3.565703 7.527199 7.777507 3.712305 6.548793 4.683880 4.615457 6.700958 6.151503 5.003783 5.445230 4.328363 5.166348 5.745218 4.443022 8.058798 7.528280 7.928208 8.021560 7.784001 7.696959 5.112035 5.367475 4.977092 7.456405 7.914078 7.593048 3.488025 2.518268 3.841179 3.415460 2.454485 3.817011 7.397270 6.592722 0.000000 6.682659 6.405312 2.224593 7.668881 8.548674 3.650903 4.474821 7.164977 3.515581 6.191146 5.263621 3.119279 3.626396 3.646189 3.176700 3.612874 4.746874 5.450394 5.318899 4.636604 4.015798 4.261274 1.815114 2.305577 2.317998 3.300439 3.984984 3.723340 6.826410 7.333844 6.008038 6.460080 6.462291 6.299196 4.221777 5.067279 3.781918 0.981045 1.566769 7.450746 0.000000 0.986090 4.284784 6.378027 1.778240 2.292163 6.436003 6.613200 2.174088 5.465838 3.315642 3.317527 6.004867 5.598405 3.999382 4.571075 3.536448 4.993147 5.697797 4.190607 6.900884 6.499852 6.753619 7.406208 6.997316 7.166928 5.259939 5.768050 5.043468 6.075528 6.600482 6.275302 3.004857 2.183043 2.948957 3.248638 2.358901 3.841014 7.072864 6.412553 1.561851 7.022413 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:-3.2146,-1.751,-1.0506;-1.6611,2.5145,.4431;2.2148,-.4486,1.3772;-3.7864,.8289,-1.8133;-4.6891,1.0759,-1.5777;2.3189,1.8394,-1.7223;2.1681,2.3218,-2.5446;-3.2157,1.2571,-1.1363;1.4925,1.3271,-1.549;-1.9977,1.6597,.0965;-1.198,1.2125,-.2691;1.5232,.1737,1.6977;.8326,-.397,2.0954;.2386,.3885,-.806;.673,.2446,.0623;.0009,-.5076,-1.1456;-.4497,-1.6104,2.4707;-.5915,-1.9115,3.3765;-1.3236,-1.27,2.1465;1.8106,2.8526,.9192;1.6931,1.9493,1.2759;2.0492,2.6981,-.0139;3.8783,-.471,-1.8064;3.3662,.3658,-1.8382;3.5667,-.981,-2.5643;.7986,-3.1603,.575;.7484,-4.1024,.7785;.3325,-2.6993,1.3094;-.7163,3.9591,.9804;-.8896,4.1963,1.8996;.1975,3.5877,.9784;-2.7632,-.6297,1.4912;-2.9766,-1.1501,.6909;-2.5224,.2502,1.1303;-.5078,-2.1085,-1.6459;-1.4658,-2.0636,-1.4478;-.1041,-2.587,-.8922;3.2224,-1.7179,.6036;2.4516,-2.3072,.4857;-3.8941,-2.389,-1.3003;3.41,-1.3314,-.2783;-3.5059,-.8801,-1.4097; 0.3378671 0.2739950 0.2172816 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= 5.35D-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= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75327332176 -1070.77947215507 -0.026198833308 -1070.77957885963 -0.000106704560 -1070.77959846106 -0.000019601436 -1070.77960883617 -0.000010375106 -1070.77960891618 -0.000000080013 -1070.77960893714 -0.000000020954 -1070.77960893762 -0.000000000485 -1070.77960894 8 1.066998381107e+03 -5.084460991333e+03 1.670274017525e+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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1.89649 1.91101 1.91625 1.94187 1.97520 1.98345 2.00329 2.03164 2.05338 2.08158 2.09216 2.13031 2.13387 2.14329 2.17442 2.18791 2.20047 2.20398 2.22185 2.22595 2.24359 2.25162 2.26825 2.29022 2.29717 2.30612 2.33090 2.37096 2.39587 2.40827 2.41717 2.42425 2.70045 2.70282 2.72009 2.73343 2.74978 2.76068 2.77158 2.77517 2.77855 2.78512 2.79703 2.80494 2.80815 2.83027 2.83449 2.84243 2.84995 2.86484 2.88307 2.90672 2.91942 2.94075 2.96172 2.99303 3.00447 3.03589 3.05242 3.08671 3.10789 3.12744 3.13282 3.13994 3.14963 3.16525 3.17476 3.18065 3.20670 3.21194 3.21500 3.22154 3.23113 3.24957 3.25924 3.26497 3.27035 3.27825 3.29837 3.30689 3.31170 3.31974 3.32208 3.32944 3.34249 3.34802 3.35578 3.36296 3.37699 3.37986 3.39116 3.40762 3.41205 3.41635 3.42019 3.42838 3.43936 3.44400 3.44519 3.45406 3.46160 3.47281 3.47595 3.47824 3.48669 3.48905 3.49159 3.50150 3.50957 3.51410 3.52225 3.52507 3.53253 3.53446 3.54774 3.55954 3.56399 3.57321 3.57513 3.58786 3.59199 3.60886 3.61453 3.62738 3.63825 3.64307 3.64495 3.67754 3.69135 3.73113 3.79472 3.80452 3.81254 3.82688 3.84581 3.86765 3.87447 3.88252 3.93109 3.94938 3.98761 3.99419 4.00487 4.02312 4.03243 4.03969 4.04338 4.05138 4.05980 4.07565 4.10989 4.11821 4.12843 4.13539 4.14216 4.14952 4.16341 4.17284 4.17419 4.18574 4.19621 4.20674 4.21200 4.22215 4.23301 4.23902 4.25376 4.26488 4.26682 4.27711 4.30200 4.31154 4.32359 4.33534 4.34405 4.35765 4.36061 4.37067 4.38189 4.39264 4.41739 4.42600 4.43378 4.45146 4.46687 4.50604 4.63735 4.64134 4.64336 4.64902 4.65286 4.65792 4.66911 4.73774 4.74021 4.75480 4.77166 4.77653 4.78787 4.81001 4.84620 4.85175 4.85938 4.86620 4.87574 4.87825 4.88916 4.89903 4.90807 4.91773 4.92929 4.94721 4.96149 4.98398 5.02730 5.03809 5.04530 5.04876 5.05871 5.06714 5.07113 5.08582 5.09995 5.14124 5.14308 5.15627 5.16122 5.17979 5.18097 5.19060 5.19814 5.20401 5.22517 5.23363 5.23714 5.24469 5.25132 5.25658 5.26003 5.27819 5.28200 5.29065 5.29352 5.30189 5.30333 5.30678 5.31201 5.31965 5.32193 5.33994 5.34886 5.35051 5.35989 5.36535 5.36824 5.37478 5.37876 5.38189 5.38623 5.39763 5.40576 5.41577 5.41961 5.42806 5.43012 5.43464 5.43961 5.44253 5.44709 5.45542 5.46207 5.47683 5.48705 5.49531 5.49784 5.51818 5.52284 5.52554 5.53551 5.55213 5.55329 5.56477 5.56835 5.57542 5.58176 5.58269 5.58546 5.58723 5.59213 5.59638 5.59749 5.60423 5.61052 5.61342 5.61861 5.62324 5.63700 5.65543 5.67236 5.67587 5.69018 5.69796 5.70831 5.71476 5.72144 5.72609 5.73540 5.74324 5.75476 5.76581 5.77348 5.79226 5.80222 5.81665 5.85362 5.86804 5.88046 5.89921 5.91324 5.91935 5.92647 5.95220 5.96766 5.98453 6.00119 6.03843 6.93744 6.93988 6.95356 6.95747 6.96990 6.97513 6.97900 6.98977 6.99541 6.99951 7.00354 7.00968 7.01521 7.01866 7.02278 7.03240 7.04817 7.05448 7.05655 7.06551 7.08071 7.10409 7.11072 7.11943 7.13679 7.15193 7.16076 7.19251 14.36404 14.36733 14.37156 14.37255 14.37749 14.38373 14.38614 14.38719 14.38959 14.39351 14.39576 14.39755 14.40175 14.40285 14.40560 14.40769 14.40914 14.41976 14.42282 14.42524 14.42946 14.43188 14.43617 14.44216 14.44593 14.45450 14.45852 14.46445 14.46646 14.47051 14.47307 14.48121 14.48969 14.49826 14.50225 14.50941 14.51840 14.52264 14.53517 14.57100 14.57889 14.62232 14.66428 14.66630 14.66999 14.67323 14.67749 14.68105 14.68469 14.68882 14.69639 14.71688 14.72514 14.72748 14.74467 14.75818 15.05137 15.05721 15.05929 15.06454 15.06622 15.06760 15.06932 15.07292 15.07392 15.07935 15.08471 15.08980 15.09783 15.11063 50.00827 50.01284 50.01703 50.01801 50.02473 50.03021 50.04227 50.06025 50.06358 50.06790 50.08685 50.09642 50.12172 50.15521 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 -0.746861 0.472716 0.409104 -0.775400 0.291254 -0.800051 0.285323 0.455431 0.500810 -0.920948 0.499386 -0.840760 0.399857 -0.944250 0.518437 0.479684 -0.791420 0.304802 0.496577 -0.797791 0.418636 0.374003 -0.741572 0.457007 0.283532 -0.761902 0.303669 0.465466 -0.811072 0.293944 0.500457 -0.802005 0.386188 0.393817 -0.929664 0.455477 0.454778 -0.910558 0.442442 0.300719 0.469644 0.461095 -0.00000 -7.9135 -5.7685 0.0999 9.7933 -108.1789 -86.8340 -84.8101 6.2458 -8.9397 -9.1891 -14.9045 6.4403 8.4642 6.2458 -8.9397 -9.1891 -251.7276 -132.0941 28.9995 -38.9829 -10.3538 -67.0377 19.7019 3.6009 28.4723 -27.2273 -3134.0306 -2191.2598 -1025.5172 137.9623 213.7202 6.8787 -70.3214 -178.4799 -104.1118 -874.0780 -761.9994 -434.7724 77.5429 -90.6074 16.5076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF391 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7796089 RMSD=7.628e-09 Dipole=-3.0667631,-1.5127785,-1.7753617 Quadrupole=-7.1678982,-4.9627744,12.1306726,-5.3598589,3.3752816,7.3055628 PG=C01 [X(H28O14)] 0 -3.5149722859 -1.2842355696 -0.6786811536 0 0.4653633306 -2.532508546 1.6532148684 0 2.011159602 1.2131008774 -1.2201356376 0 -3.0577515472 -2.3992417217 1.7936360455 0 -3.3662120996 -3.3129175375 1.832476481 0 1.3576774068 1.8764354103 2.519614284 0 1.0098857022 1.9645433298 3.4156867363 0 -2.0812926321 -2.4597653504 1.6917649334 0 0.6853219254 1.3591742602 2.01385097 0 -0.3765257905 -2.2788790556 1.2160460421 0 -0.3096268176 -1.3009173258 1.1059007875 0 2.0722416281 0.2699844549 -0.9462287141 0 1.5908513583 -0.2275996359 -1.6401942156 0 -0.128127491 0.4061443039 0.8158171529 0 0.5936791882 0.3783190192 0.1512210314 0 -0.9235660781 0.7495801976 0.3424256018 0 0.404423887 -0.9127246079 -2.81510654 0 0.7063836501 -1.3414174892 -3.6251782903 0 -0.1737287175 -1.5694383145 -2.3470291627 0 3.1125033035 -0.2119696118 1.6131794322 0 2.8049438755 -0.111253474 0.6900213875 0 2.630408076 0.4892703961 2.0900637603 0 1.1529566607 4.0593171928 0.7963486469 0 1.2233108362 3.339785722 1.4603220882 0 0.2517748739 4.3928317983 0.8871820198 0 -0.7024717922 1.6030209247 -2.7970196052 0 -1.078058157 1.8460680267 -3.6522189954 0 -0.3313832025 0.698329024 -2.9113435552 0 2.096986615 -2.6462132475 2.4233228173 0 2.6529526939 -3.3235033886 2.0190832116 0 2.4904469804 -1.787308602 2.1395947021 0 -1.1592201094 -2.6245474952 -1.4373001517 0 -2.028638236 -2.1900665102 -1.3273967584 0 -0.7876739821 -2.6183027838 -0.5293910627 0 -2.3344319393 1.2463084724 -0.5711277823 0 -2.8000888533 0.389844383 -0.6639771119 0 -1.8657236747 1.3857468565 -1.4201551623 0 1.5601558 2.8830908004 -1.7024647776 0 0.7111876404 2.5817286766 -2.081658924 0 -4.4088834516 -1.4310895001 -1.0110767029 0 1.3435727274 3.3011618918 -0.8417919198 0 -3.483430388 -1.6873725387 0.2206843399