Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF28 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:-1.7128,-.2686,.6817;.0747,-3.2393,-2.6091;2.6636,.4052,1.0346;.1616,1.3404,-.4224;-.5135,.7365,-.0275;.382,-.1125,3.8957;.245,-.8812,3.3067;.2547,2.073,.2268;-.3542,.4816,3.6653;.035,-2.4336,-2.0844;.5625,-1.7666,-2.5881;2.5745,.0896,.1167;1.7356,.5039,-.1711;-.1601,-2.0779,2.0407;.548,-2.2869,1.3712;-.5649,-2.9173,2.2794;1.6698,-2.4759,.1929;2.0513,-1.568,.1625;1.1132,-2.5288,-.6083;.4587,3.1069,1.6629;1.1922,2.5867,2.041;-.3251,2.7515,2.1158;-1.6435,1.5626,2.7942;-1.8585,.9843,2.0396;-2.4829,1.7621,3.2198;-2.7784,.5786,-3.4589;-2.7139,.0934,-4.2865;-1.8879,.9706,-3.3405;2.3428,1.2466,2.665;3.0309,1.4682,3.2994;1.6704,.7208,3.1653;-2.5387,-1.4378,-1.5904;-1.6694,-1.8219,-1.8147;-2.6642,-.7218,-2.2487;-.241,1.5045,-3.0255;-.1269,1.5611,-2.0426;.0079,2.3672,-3.3729;1.5287,-.568,-3.3241;2.1799,-.391,-2.6371;-1.2098,-.976,1.1384;.9355,.213,-3.2989;-2.101,-.6871,-.1267; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520732/Gau-213953.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520732/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/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 CONF28 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 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 33 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 34 35 30 31 33 34 42 36 37 41 39 41 1.7181 1.8533 0.9808 0.9897 0.9623 0.9746 1.8626 0.9882 0.9832 1.8 1.6604 0.978 0.9736 1.6994 1.7886 1.7813 1.8947 0.9883 1.8304 1.8308 1.7065 0.979 1.7388 0.9967 0.962 1.7693 1.6378 0.9854 0.977 0.9756 0.9725 1.8733 1.9005 0.9747 0.962 0.9615 0.9801 1.7801 1.7597 0.9618 0.9894 0.9765 0.9806 1.7022 0.9911 0.9627 1.7684 0.963 0.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 33 19 33 33 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 34 34 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 87.8091 104.8418 100.6005 100.7634 148.598 106.0586 162.7219 104.8391 104.9275 110.6384 99.8639 124.1747 110.4817 103.3645 103.4558 99.9234 105.3718 111.8271 113.4823 97.5722 110.2721 116.549 102.6014 108.1401 98.8169 117.0554 120.2312 94.5104 106.4226 102.0934 114.856 100.4299 101.8925 104.1925 95.1074 94.0781 103.3358 162.5415 92.8062 99.6423 120.5701 104.3506 129.3071 105.8512 161.9861 104.1744 102.2538 98.7291 97.8935 123.9345 108.6374 119.6241 97.5396 105.9744 104.3022 98.1691 106.7472 107.6144 116.6996 111.9254 106.0768 96.796 115.2547 101.7894 101.8711 104.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 1 6 4 6 10 4 14 12 10 20 26 6 10 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 26 6 10 26 4 1 35 1 5 7 8 9 11 13 15 18 19 21 28 31 33 34 36 40 41 42 5 7 8 9 11 13 15 18 19 21 28 31 33 34 36 40 41 42 4 14 20 23 38 12 17 17 17 29 35 29 32 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 35 29 32 32 35 14 38 32 2 3 3 2 3 2 4 1 1 1 1 2 4 3 2 2 3 17 2 3 3 2 3 2 4 1 1 1 1 2 4 3 2 2 3 17 -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 -2 181.7894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0822 171.6618 167.5802 174.8846 186.062 173.8076 174.7405 175.2825 166.5281 175.1107 176.7981 174.4653 177.0462 168.9101 183.6021 174.5407 172.6493 179.4205 189.8934 189.6007 185.8363 179.8422 186.9722 180.6601 179.5785 184.1319 180.4465 175.4833 174.1108 182.9471 182.3237 182.8316 173.1441 172.7881 183.6942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 33 33 2 2 11 11 19 19 2 2 19 19 33 33 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 25 27 27 28 28 27 27 27 34 34 34 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 32 32 32 32 32 32 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 24 24 24 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 34 42 34 42 34 42 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 33 42 33 42 36 37 41 36 37 41 11 39 11 39 11 39 3.1421 107.8033 -132.3669 -97.2584 7.4028 127.2325 152.566 -102.7728 17.057 74.3309 -43.9162 -159.7296 -14.8815 -133.1285 111.058 -179.7755 61.9775 -53.8359 -61.9862 42.7077 -168.883 59.8123 -46.87 158.5402 51.8579 -47.3591 -154.0415 1.8406 -101.9584 -23.7153 -157.7242 77.0367 -81.3934 28.4213 25.911 135.7258 158.2477 -91.9375 91.606 -11.804 -14.5778 -117.9878 -139.0287 117.5613 19.0168 148.3508 -94.1397 -109.2376 20.0964 137.6059 132.2839 -98.3821 19.1274 120.5648 -104.1671 16.4147 18.7277 153.9958 -85.4224 -112.052 -7.5345 106.6471 -7.7747 96.7428 -149.0756 6.0612 105.5558 -131.0837 -99.6419 -0.1473 123.2132 -119.5279 137.5931 130.4418 27.5628 14.3522 -88.5268 -99.1775 152.2542 19.8562 -88.7122 128.5287 19.9604 -119.4996 133.6178 -4.8011 -111.6838 115.8442 8.9616 42.4147 146.5661 -63.3211 40.8303 -32.3831 -138.7566 -172.7302 80.8963 66.9661 -39.4074 17.95 156.1109 -91.3155 111.9137 -109.9255 2.6482 41.9341 -54.3018 54.8455 -45.8529 -170.8703 -30.8925 64.543 -156.6611 58.5181 160.9027 -47.7905 54.5941 -150.0038 90.3516 -46.1055 -46.1221 -165.7667 57.7762 -40.2892 -144.0484 70.4393 -33.32 -178.7056 77.5351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1294.9486584674 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.33D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 53 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00093 0.00186 0.00230 0.00310 0.00342 0.00359 0.00452 0.00476 0.00533 0.00569 0.00594 0.00652 0.00681 0.00791 0.00840 0.00982 0.01055 0.01140 0.01184 0.01245 0.01422 0.01513 0.01696 0.01936 0.02125 0.02274 0.02409 0.02601 0.02707 0.02932 0.03124 0.03290 0.03399 0.03512 0.03613 0.03730 0.03847 0.04003 0.04054 0.04266 0.04350 0.04411 0.04460 0.04626 0.04678 0.04726 0.04770 0.04932 0.04959 0.05110 0.05245 0.05307 0.05325 0.05477 0.05571 0.05612 0.05705 0.05857 0.05968 0.05975 0.06040 0.06153 0.06199 0.06277 0.06345 0.06372 0.06558 0.06618 0.06638 0.06735 0.06787 0.06936 0.07058 0.07122 0.07152 0.07230 0.07410 0.07530 0.07710 0.07792 0.07915 0.08116 0.08444 0.08582 0.09043 0.09226 0.09430 0.10306 0.11888 0.13686 0.14223 0.35840 0.38265 0.40752 0.41119 0.42325 0.43766 0.44855 0.45627 0.47619 0.48085 0.48434 0.48740 0.48885 0.49256 0.50021 0.50500 0.50877 0.50970 0.51613 0.51885 0.52015 0.54537 0.54957 0.55031 0.55062 0.55130 0.55255 0.57080 -1.61135429e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.34900 3.48844 1.85430 1.86535 1.82428 1.84846 3.52494 1.86195 1.85520 3.36401 3.24329 1.85260 1.84743 3.28737 3.39392 3.45337 3.53070 1.86802 3.49857 3.44501 3.30740 1.85992 3.38649 1.87485 1.82318 3.40456 3.22430 1.86039 1.84855 1.84749 1.84586 3.55805 3.51775 1.84856 1.82331 1.82377 1.85722 3.43274 3.37029 1.82342 1.87012 1.85187 1.85410 3.32613 1.86679 1.82430 3.43377 1.83244 1.85370 1.40712 1.88848 1.68372 1.78634 2.64082 1.84338 2.80555 1.84366 1.79412 2.05130 1.72291 2.23589 1.71764 1.81228 1.85790 1.80142 1.84813 2.05500 2.03247 1.60385 1.90258 1.96027 1.79288 1.85728 1.81962 1.99874 2.12475 1.56577 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0.00060 0.00059 0.00042 0.00070 0.00069 0.00052 -0.00021 -0.00016 -0.00034 -0.00029 -0.00029 -0.00023 3.34856 3.48869 1.85431 1.86539 1.82429 1.84843 3.52456 1.86197 1.85515 3.36459 3.24345 1.85271 1.84743 3.28710 3.39354 3.45368 3.53030 1.86804 3.49818 3.44509 3.30767 1.85987 3.38671 1.87489 1.82320 3.40490 3.22422 1.86031 1.84858 1.84747 1.84589 3.55851 3.51791 1.84858 1.82332 1.82378 1.85725 3.43274 3.37018 1.82342 1.87015 1.85183 1.85412 3.32618 1.86678 1.82431 3.43433 1.83249 1.85369 1.40701 1.88857 1.68370 1.78641 2.64082 1.84333 2.80538 1.84379 1.79450 2.05148 1.72305 2.23528 1.71766 1.81231 1.85783 1.80119 1.84804 2.05510 2.03254 1.60427 1.90267 1.95980 1.79294 1.85751 1.81976 1.99900 2.12456 1.56529 1.86189 1.79958 2.08281 1.76131 1.80889 1.81529 1.66951 1.56712 1.82141 2.87412 1.48302 1.72197 2.10941 1.93276 2.27528 1.85512 2.80813 1.83333 1.89810 1.73778 1.72073 2.19919 1.87007 2.11680 1.60875 1.85170 1.82626 1.78812 1.89928 1.82340 2.03780 1.98602 1.85234 1.65778 2.04060 1.78662 1.80910 1.82093 3.10375 3.08877 2.99725 2.95579 2.97876 3.22133 3.00446 3.07188 3.02005 2.91861 3.00869 3.09003 3.07606 3.08470 2.93745 3.17126 3.05406 3.03115 3.13898 3.27385 3.31426 3.18478 3.14035 3.19207 3.12534 3.12479 3.31513 3.12579 3.10435 2.99223 3.17125 3.15977 3.16984 3.03842 3.00487 3.18786 0.17348 1.97396 -2.46011 -1.57663 0.22385 2.07297 2.81251 -1.67019 0.17892 1.16302 -0.83883 -2.91250 -0.28263 -2.28448 1.92504 2.94543 0.94358 -1.13009 -1.21039 0.65254 -2.71704 1.16942 -0.74063 2.49897 0.58892 -0.74549 -2.65554 0.21579 -1.69126 -0.57053 -3.00304 1.08715 -1.51039 0.41019 0.37130 2.29188 2.65305 -1.70955 1.59660 -0.22336 -0.21531 -2.03527 -2.07864 2.38459 0.41840 2.63571 -1.57423 -2.12674 0.09057 2.16382 2.28674 -1.77913 0.29412 2.07992 -1.87582 0.28236 0.22051 2.54795 -1.57705 -2.11097 -0.18481 1.80180 -0.21576 1.71040 -2.58618 0.25108 1.96250 -2.18419 -1.63040 0.08103 2.21752 -2.13670 2.35149 2.26183 0.46683 0.34318 -1.45181 -1.56881 2.74781 0.52899 -1.43758 2.26697 0.30041 -2.29544 2.11451 -0.22818 -2.10141 1.73339 -0.13985 0.93186 2.78738 -0.94835 0.90717 -0.57633 -2.43672 -3.02162 1.40118 1.05265 -0.80774 0.29287 2.79358 -1.57800 1.85714 -1.92533 -0.01373 0.41075 -1.26100 1.31053 -0.38896 -2.75710 -0.39815 1.13550 -2.59394 1.07084 2.95394 -0.83447 1.04862 -2.83678 1.41160 -1.07846 -0.89172 -2.92653 0.86660 -0.45269 -2.28189 1.41194 -0.41726 -2.94658 1.50740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001513 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.054948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 33 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 34 35 30 31 33 34 42 36 37 41 39 41 1.7722 1.846 0.9813 0.9871 0.9654 0.9782 1.8653 0.9853 0.9817 1.7802 1.7163 0.9804 0.9776 1.7396 1.796 1.8274 1.8684 0.9885 1.8514 1.823 1.7502 0.9842 1.7921 0.9921 0.9648 1.8016 1.7062 0.9845 0.9782 0.9776 0.9768 1.8828 1.8615 0.9782 0.9649 0.9651 0.9828 1.8165 1.7835 0.9649 0.9896 0.98 0.9811 1.7601 0.9879 0.9654 1.8171 0.9697 0.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 33 19 33 33 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 34 34 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 80.6221 108.2019 96.4703 102.3498 151.3077 105.618 160.7462 105.6338 102.7953 117.5308 98.7154 128.1069 98.4133 103.8358 106.4501 103.2136 105.8903 117.7431 116.4519 91.894 109.0095 112.315 102.7243 106.4142 104.2566 114.5193 121.7394 89.7121 106.6822 103.0987 119.3151 100.9215 103.6323 104.0061 95.6834 89.7968 104.3546 164.6861 84.9327 98.6601 120.8386 110.7565 130.3895 106.2948 160.912 105.0436 108.7553 99.5464 98.5771 125.9818 107.1328 121.3424 92.173 106.0885 104.6404 102.4322 108.8398 104.474 116.7492 113.8214 106.1316 94.9844 116.8954 102.3662 103.6578 104.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 1 6 4 6 10 4 14 12 10 20 26 6 10 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 26 6 10 26 4 1 35 5 7 8 9 11 13 15 18 19 21 28 31 33 34 36 40 41 42 5 7 8 9 11 13 15 18 19 21 28 31 33 34 36 40 41 4 14 20 23 38 12 17 17 17 29 35 29 32 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 35 29 32 32 35 14 38 2 3 3 2 3 2 4 1 1 1 1 2 4 3 2 2 3 17 2 3 3 2 3 2 4 1 1 1 1 2 4 3 2 2 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 -2 177.839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9635 171.7301 169.3371 170.6635 184.5702 172.1374 176.0156 173.0252 167.2019 172.3879 177.0594 176.2477 176.7433 168.2981 181.7273 174.9966 173.6794 179.8382 187.5926 189.8876 182.4765 179.9377 182.8644 179.0692 179.0379 189.9364 179.0967 177.8601 171.4339 181.709 181.0191 181.6225 174.0906 172.1625 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 33 33 2 2 11 11 19 19 2 2 19 19 33 33 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 25 27 27 28 28 27 27 27 34 34 34 28 28 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 32 32 32 32 32 32 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 24 24 24 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 34 42 34 42 34 42 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 33 42 33 42 36 37 41 36 37 41 11 39 11 39 11 9.945 113.0892 -140.9789 -90.3257 12.8184 118.7503 161.1499 -95.706 10.226 66.6242 -48.0627 -166.8657 -16.2068 -130.8937 110.3033 168.7562 54.0693 -64.7337 -69.265 37.4695 -155.6036 67.0177 -42.4216 143.2135 33.7742 -42.6945 -152.1338 12.3553 -96.8959 -32.6885 -172.115 62.2808 -86.5451 23.4845 21.2549 131.2844 152.0212 -97.9492 91.4853 -12.7854 -12.3045 -116.5752 -119.0637 136.6656 24.0276 151.0652 -90.1727 -121.8294 5.2082 123.9703 131.0457 -101.9166 16.8455 119.1901 -107.4518 16.1993 12.6434 146.0016 -90.3474 -120.9683 -10.5919 103.2255 -12.3768 97.9996 -148.183 14.406 112.4474 -125.0812 -93.3994 4.642 127.1133 -122.4091 134.7423 129.6155 26.7669 19.6965 -83.1521 -89.8904 157.4183 30.3067 -82.3846 129.867 17.1757 -131.513 121.1554 -13.0821 -120.4137 99.3263 -8.0054 53.4079 159.7146 -54.3099 51.9969 -33.0522 -139.6408 -173.1645 80.2468 60.3036 -46.2851 16.7653 160.058 -90.4125 106.4022 -110.3051 -0.7755 23.3464 -72.4685 75.3039 -22.0529 -157.8093 -22.8942 64.9383 -148.68 61.3662 169.2478 -47.7967 60.0849 -162.5699 80.8448 -61.8152 -51.1321 -167.7174 49.6226 -25.9249 -130.7335 80.918 -23.8906 -168.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0453184044 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:-1.7128,-.2686,.6817;.0747,-3.2393,-2.6091;2.6636,.4052,1.0346;.1617,1.3404,-.4224;-.5135,.7365,-.0275;.382,-.1125,3.8957;.245,-.8812,3.3067;.2547,2.073,.2268;-.3542,.4816,3.6653;.035,-2.4336,-2.0844;.5625,-1.7666,-2.5881;2.5746,.0896,.1167;1.7356,.5039,-.1711;-.1601,-2.0779,2.0407;.548,-2.2869,1.3712;-.5649,-2.9173,2.2794;1.6698,-2.4759,.1929;2.0513,-1.568,.1625;1.1132,-2.5289,-.6083;.4586,3.1069,1.6629;1.1922,2.5867,2.041;-.3251,2.7515,2.1158;-1.6435,1.5626,2.7942;-1.8585,.9843,2.0396;-2.4829,1.7621,3.2198;-2.7783,.5786,-3.4589;-2.7139,.0934,-4.2865;-1.8879,.9706,-3.3405;2.3428,1.2466,2.665;3.0309,1.4682,3.2994;1.6704,.7208,3.1653;-2.5387,-1.4378,-1.5904;-1.6694,-1.8219,-1.8147;-2.6642,-.7218,-2.2487;-.241,1.5045,-3.0255;-.1269,1.5611,-2.0426;.0079,2.3672,-3.3729;1.5287,-.568,-3.3241;2.18,-.391,-2.6371;-1.2098,-.976,1.1384;.9355,.213,-3.2989;-2.1011,-.6871,-.1267; 0.000000 4.780155 0.000000 4.442029 5.767205 0.000000 2.705911 5.075739 3.042568 0.000000 1.718057 4.776812 3.366250 0.988191 0.000000 3.839572 7.223875 3.695961 4.561347 4.112689 0.000000 3.331509 6.370786 3.559075 4.341550 3.782753 0.978049 0.000000 3.092143 6.024518 3.039225 0.983215 1.562337 4.272437 4.267707 0.000000 3.363067 7.307309 4.004163 4.208647 3.704948 0.973624 1.531255 3.837499 0.000000 3.923446 0.962337 4.969483 4.125694 3.818541 6.424159 5.614118 5.069390 6.458194 0.000000 4.255947 1.551508 4.717545 3.808506 3.739031 6.693981 5.969451 4.770828 6.708183 0.988348 0.000000 4.339271 4.976043 0.974633 2.770798 3.158377 4.373691 4.067598 3.054101 4.617697 4.202465 3.848419 0.000000 3.635339 4.765914 1.524681 1.800026 2.265618 4.330300 4.029361 2.193894 4.368670 3.896337 3.517593 0.978986 0.000000 2.744317 4.798399 3.892483 4.225600 3.510465 2.756450 1.788627 4.548899 3.037779 4.144994 4.695238 3.984763 3.892527 0.000000 3.108060 4.119888 3.440369 4.064923 3.496272 3.336046 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0.3956158 0.2486384 0.2362883 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 -5.91209074e-01 -1.79652790e-01 -1.70021716e-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 -0.001330482 0.001801481 0.001123791 -0.000145493 -0.002789980 -0.001527103 0.000113925 0.001478629 0.002980726 0.000751679 -0.000210704 -0.000413354 -0.000615609 0.000122790 0.000341741 0.001167267 -0.000079397 0.002349780 -0.000657483 -0.002407681 -0.001749565 0.000198972 0.000201278 0.000034195 -0.002721429 0.002553699 -0.000714366 -0.001573097 0.000381788 0.002574011 0.000517444 0.000335139 -0.000773154 0.002871263 -0.001653771 -0.001711034 -0.002661461 0.001883526 -0.001474763 -0.000137571 0.001679320 0.001158340 -0.000194491 -0.000459188 0.000268088 -0.001149291 -0.002571340 0.000974697 0.002140027 -0.001824432 0.000190370 0.001097232 0.001145237 0.000092190 -0.001574403 -0.000730923 -0.002507997 0.000618787 0.002668718 -0.001017084 0.002686485 -0.001433230 0.001001786 -0.003139177 -0.001329362 0.001632946 0.003129475 0.001467917 0.001061722 -0.000455535 -0.002456164 -0.003051328 -0.002384592 0.000855080 0.001473452 -0.002697492 0.000605570 0.001616156 -0.000893466 -0.001775699 -0.003733816 0.003052897 0.001642076 0.000775725 0.000143620 0.000931759 -0.003268705 0.002399174 0.000806608 0.001904976 -0.000484950 -0.000631602 0.000876783 -0.002386613 -0.001224479 0.000561538 0.003022757 -0.001685831 -0.000416669 -0.000872561 0.001226212 -0.001064986 -0.000931930 -0.000802576 -0.001831968 0.000617714 -0.000179551 0.001540944 0.000462364 0.002329068 -0.001228840 -0.000022580 -0.001265451 -0.001819960 0.003045460 0.000422025 0.002133916 0.000604787 -0.001162985 0.001199216 -0.001754299 0.002065172 -0.000204900 0.000142677 0.000071256 0.000642499 0.003733816 0.001621888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74512596073 -1070.74515665396 -0.000030693222 -1070.74515631318 0.000000340781 -1070.74515718654 -0.000000873360 -1070.74515719029 -0.000000003756 -1070.74515719173 -0.000000001436 -1070.74515719182 -0.000000000093 -1070.74515719 7 1.067088915698e+03 -5.117044574805e+03 1.686208146655e+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) PT53860.600S Tue Nov 5 06:48:24 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 -0.902208 0.331095 0.389399 -0.859327 0.448059 -0.712193 0.381116 0.426880 0.353164 -0.751162 0.434120 -0.759763 0.357300 -0.809519 0.445143 0.343988 -0.805497 0.420302 0.384703 -0.722245 0.375884 0.366781 -0.730319 0.374312 0.355147 -0.735747 0.310430 0.417201 -0.788173 0.344467 0.417078 -0.797054 0.374740 0.419568 -0.757203 0.420829 0.338043 -0.710035 0.314258 0.415014 0.402025 0.479398 -0.00000 -19.13281 -19.13066 -19.12864 -19.12706 -19.12584 -19.12268 -19.12224 -19.11947 -19.11574 -19.11555 -19.11435 -19.11426 -19.11305 -19.11106 -1.03021 -1.02550 -1.02192 -1.01811 -1.01727 -1.01312 -1.01170 -1.00549 -1.00412 -1.00186 -0.99774 -0.99275 -0.99045 -0.98701 -0.54805 -0.54506 -0.53986 -0.53784 -0.53703 -0.53337 -0.53196 -0.53055 -0.52724 -0.52271 -0.52237 -0.52052 -0.51847 -0.51619 -0.44416 -0.43543 -0.42932 -0.42622 -0.41590 -0.41162 -0.40148 -0.39964 -0.39815 -0.38879 -0.38459 -0.38230 -0.37743 -0.36490 -0.33136 -0.33040 -0.32811 -0.32597 -0.32500 -0.32336 -0.32271 -0.32019 -0.31957 -0.31812 -0.31722 -0.31559 -0.31274 -0.31215 -0.00031 0.02503 0.03853 0.04216 0.05874 0.06102 0.07411 0.08058 0.08979 0.09581 0.10356 0.10952 0.11013 0.11554 0.12196 0.12604 0.13259 0.13438 0.13919 0.14214 0.14970 0.15263 0.15595 0.16296 0.16835 0.17417 0.18041 0.18062 0.18712 0.19065 0.19349 0.19556 0.20365 0.20677 0.20972 0.21598 0.21982 0.22170 0.22678 0.23079 0.23477 0.23964 0.24356 0.24670 0.25057 0.25311 0.25584 0.26221 0.26598 0.26849 0.27175 0.27302 0.27667 0.27982 0.28353 0.28621 0.28834 0.28892 0.29209 0.29829 0.30168 0.30229 0.30386 0.31488 0.31686 0.32209 0.32549 0.34193 0.35235 0.36290 0.37865 0.41198 0.43132 0.43865 0.44115 0.45485 0.46291 0.46895 0.47416 0.47862 0.49091 0.49413 0.51021 0.51635 0.52805 0.53354 0.54234 0.54544 0.55900 0.56604 0.57267 0.57505 0.58525 0.58661 0.59178 0.60302 0.61098 0.61909 0.62368 0.63099 0.64067 0.64375 0.65410 0.65903 0.66584 0.67015 0.67217 0.68790 0.69415 0.69730 0.71105 0.74033 0.93948 0.94411 0.96266 0.96530 0.97616 0.98098 0.99254 0.99372 0.99853 1.00257 1.00848 1.02415 1.02606 1.03307 1.04204 1.04640 1.04891 1.05470 1.06091 1.06199 1.07033 1.07262 1.07899 1.08043 1.08403 1.09183 1.09304 1.09677 1.10314 1.10911 1.11646 1.12340 1.12939 1.13238 1.13678 1.14200 1.14978 1.15497 1.17281 1.18176 1.19448 1.21928 1.23685 1.24754 1.26184 1.27110 1.28044 1.28694 1.29479 1.30165 1.30860 1.31578 1.32178 1.32776 1.33502 1.34143 1.34596 1.35625 1.36096 1.37406 1.37897 1.38371 1.38905 1.40598 1.41060 1.41375 1.42249 1.43023 1.44342 1.44887 1.46870 1.47172 1.48259 1.48584 1.49345 1.51020 1.51097 1.51583 1.53044 1.54735 1.54935 1.55607 1.56258 1.57835 1.59405 1.60196 1.61289 1.62589 1.63606 1.64961 1.65769 1.66422 1.68040 1.68928 1.69622 1.70726 1.71007 1.73124 1.74968 1.75362 1.76110 1.76667 1.77877 1.78046 1.78971 1.79630 1.81009 1.81490 1.82813 1.84300 1.86852 1.87540 2.02085 2.03563 2.04402 2.04796 2.05359 2.05759 2.16370 2.18274 2.24419 2.25854 2.26930 2.27651 2.27905 2.30747 2.32018 2.33162 2.35005 2.35814 2.37816 2.38255 2.39886 2.40754 2.41309 2.41719 2.43620 2.45509 2.48364 2.49559 2.54243 2.55410 2.57855 2.58475 2.59081 2.61305 2.67423 2.67768 2.68163 2.68916 2.69855 2.71592 2.72930 2.74710 2.74890 2.75481 2.76787 2.77912 2.79568 2.80431 2.81405 2.83155 2.84430 2.84657 2.87508 2.89058 2.90714 2.91784 3.06923 3.07224 3.07865 3.08301 3.08813 3.09421 3.10035 3.10197 3.10518 3.11173 3.11741 3.11981 3.12850 3.13113 3.13520 3.14227 3.14375 3.14962 3.15740 3.16222 3.17086 3.17235 3.17599 3.18021 3.18398 3.18497 3.19739 3.20587 3.30075 3.30578 3.30765 3.31820 3.32071 3.32897 3.33382 3.34115 3.34738 3.35774 3.36313 3.36669 3.38490 3.40616 3.68509 3.69446 3.69730 3.70139 3.71712 3.72533 3.73419 3.74285 3.75004 3.75472 3.76860 3.76988 3.78430 3.82886 3.90630 3.91049 3.91899 3.91960 3.92632 3.93311 3.93396 3.94223 3.94626 3.95155 3.95964 3.98983 3.99745 4.03682 5.00763 5.01599 5.02438 5.02806 5.03639 5.03977 5.04531 5.05094 5.06006 5.07282 5.07501 5.07596 5.09666 5.13583 5.36672 5.38018 5.40149 5.43320 5.43681 5.44700 5.45253 5.45991 5.47569 5.48127 5.49350 5.52025 5.52365 5.56781 5.65303 5.66204 5.67123 5.67328 5.67599 5.67910 5.70102 5.71990 5.74298 5.74854 5.75171 5.77343 5.77455 5.79373 49.87850 49.89835 49.90732 49.91213 49.91841 49.92322 49.92948 49.93264 49.93694 49.95325 49.95858 49.96377 49.97065 49.99212 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 -0.852309 0.338760 0.436152 -0.826003 0.422171 -0.732132 0.387149 0.405412 0.363507 -0.748804 0.418079 -0.831641 0.376309 -0.787898 0.422146 0.350273 -0.753922 0.395919 0.361071 -0.742481 0.383953 0.375897 -0.736502 0.373298 0.363030 -0.742073 0.316550 0.413108 -0.778296 0.349134 0.408712 -0.792643 0.386039 0.406295 -0.735847 0.406473 0.337318 -0.737166 0.358604 0.396138 0.388591 0.457634 -0.00000 -4.17522400e-01 -5.92981236e-02 -2.75564790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0612 -0.1507 -0.7004 1.2804 -81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330 12.8817 -8.7814 -4.1003 -0.7704 -9.8352 -8.3330 -95.0855 -0.6640 -6.6754 -15.9752 9.9409 27.5787 58.8683 -3.9217 -40.4571 74.8395 -2863.8761 -1846.3257 -1434.4680 5.5681 170.6313 -77.7654 -54.5572 -118.9966 -93.2083 -767.7213 -776.3222 -421.7446 27.8332 -149.9075 77.1628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7451572 3.285E-9 1.485E-5 -11.6527192,-1.1986758,12.8513951,2.7134303,-1.9690751,-1.252579 C01[X(H28O14)] -0.3542242 -0.1814842 -0.3088136 0.000001615 -0.000022887 -0.000006593 -0.000004245 0.000000847 -0.000007042 0.000021928 -0.000012578 -0.000014741 -0.000018238 0.000004344 0.000032256 0.000021588 0.000014166 -0.000011311 -0.000004282 0.000035209 0.000023277 -0.000009526 -0.000021221 -0.000017558 0.000010984 -0.000012857 -0.000040688 0.000004740 -0.000003536 -0.000000457 -0.000008108 -0.000008683 0.000007321 -0.000003490 0.000000180 -0.000013246 -0.000019276 -0.000002046 0.000037125 0.000005660 -0.000005187 -0.000011036 -0.000004244 -0.000001209 -0.000022944 -0.000016964 -0.000002465 0.000013907 -0.000007889 0.000002037 0.000010494 -0.000013543 0.000026934 -0.000015153 0.000000528 -0.000019441 0.000004406 0.000002802 -0.000008579 0.000021591 0.000017357 -0.000012994 0.000017002 0.000004099 -0.000003734 -0.000003618 -0.000018763 0.000028489 -0.000009532 0.000016645 -0.000018950 0.000038662 -0.000005763 0.000023063 -0.000034793 -0.000004278 0.000012655 -0.000008825 0.000000223 0.000006391 0.000000230 0.000006054 -0.000002899 -0.000000906 0.000009922 0.000004016 -0.000001596 0.000017111 -0.000015031 -0.000013812 -0.000008787 -0.000002187 0.000011535 -0.000015966 -0.000003186 0.000006455 0.000015839 -0.000021308 0.000008378 -0.000013958 0.000010369 0.000004720 -0.000003882 0.000023315 -0.000015760 0.000006751 0.000002870 -0.000004233 0.000008290 0.000000866 -0.000004424 0.000012509 0.000008718 0.000007137 0.000003496 -0.000031887 -0.000022689 0.000013477 0.000014854 0.000020950 0.000001127 0.000016158 0.000021845 -0.000001327 -0.000003594 0.000008673 -0.000020213 0.000000978 -0.000015006 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8308,-.3255,.7868;.1003,-3.3121,-2.7917;2.5951,.4698,.7886;-.0775,1.4694,-.356;-.7096,.8443,.069;.4535,-.0377,3.752;.2624,-.8423,3.2255;.0956,2.1664,.3133;-.2887,.5622,3.5399;.0559,-2.5729,-2.1724;.6297,-1.8646,-2.5549;2.3393,.1575,-.1024;1.4715,.5992,-.2461;-.202,-2.1584,2.0951;.4814,-2.3715,1.4082;-.5481,-3.0013,2.4123;1.634,-2.5137,.1583;1.9279,-1.5784,.0682;1.0904,-2.6689,-.6401;.4754,3.1448,1.8093;1.2435,2.6064,2.0848;-.2843,2.7346,2.2662;-1.6574,1.5966,2.8;-1.9156,.9988,2.07;-2.4633,1.7798,3.2978;-2.6995,.5675,-3.5196;-2.7116,.1774,-4.4023;-1.8018,.9561,-3.4247;2.4866,1.2486,2.48;3.2252,1.4039,3.0811;1.817,.7337,2.9957;-2.4614,-1.4737,-1.6229;-1.6004,-1.8842,-1.8474;-2.5813,-.7669,-2.2928;-.1566,1.5305,-3.0449;-.1521,1.6349,-2.0626;.0985,2.3883,-3.407;1.7056,-.5453,-2.9613;2.1563,-.3779,-2.1191;-1.303,-1.0199,1.2364;1.1023,.2204,-3.0703;-2.1306,-.7282,-.0631; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF28 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:-1.8308,-.3255,.7868;.1003,-3.3121,-2.7917;2.5951,.4698,.7886;-.0775,1.4694,-.356;-.7096,.8443,.069;.4535,-.0377,3.752;.2624,-.8423,3.2255;.0956,2.1664,.3133;-.2887,.5622,3.5399;.0559,-2.5729,-2.1724;.6297,-1.8646,-2.5549;2.3393,.1575,-.1024;1.4715,.5992,-.2461;-.202,-2.1584,2.0951;.4814,-2.3715,1.4082;-.5481,-3.0013,2.4123;1.634,-2.5137,.1583;1.9279,-1.5784,.0682;1.0904,-2.6689,-.6401;.4754,3.1448,1.8093;1.2435,2.6064,2.0848;-.2843,2.7346,2.2662;-1.6574,1.5966,2.8;-1.9156,.9988,2.07;-2.4633,1.7798,3.2978;-2.6995,.5675,-3.5196;-2.7116,.1774,-4.4023;-1.8018,.9561,-3.4247;2.4866,1.2486,2.48;3.2252,1.4039,3.0811;1.817,.7337,2.9957;-2.4614,-1.4737,-1.6229;-1.6004,-1.8842,-1.8474;-2.5813,-.7669,-2.2928;-.1566,1.5305,-3.0449;-.1521,1.6349,-2.0626;.0985,2.3883,-3.407;1.7056,-.5453,-2.9613;2.1563,-.3779,-2.1191;-1.303,-1.0199,1.2364;1.1023,.2204,-3.0703;-2.1306,-.7282,-.0631; Optimization 14H2O CONF28 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/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 33 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 34 35 30 31 33 34 42 36 37 41 39 41 1.7722 1.846 0.9813 0.9871 0.9654 0.9782 1.8653 0.9853 0.9817 1.7802 1.7163 0.9804 0.9776 1.7396 1.796 1.8274 1.8684 0.9885 1.8514 1.823 1.7502 0.9842 1.7921 0.9921 0.9648 1.8016 1.7062 0.9845 0.9782 0.9776 0.9768 1.8828 1.8615 0.9782 0.9649 0.9651 0.9828 1.8165 1.7835 0.9649 0.9896 0.98 0.9811 1.7601 0.9879 0.9654 1.8171 0.9697 0.9809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 33 19 33 33 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 34 34 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 80.6221 108.2019 96.4703 102.3498 151.3077 105.618 160.7462 105.6338 102.7953 117.5308 98.7154 128.1069 98.4133 103.8358 106.4501 103.2136 105.8903 117.7431 116.4519 91.894 109.0095 112.315 102.7243 106.4142 104.2566 114.5193 121.7394 89.7121 106.6822 103.0987 119.3151 100.9215 103.6323 104.0061 95.6834 89.7968 104.3546 164.6861 84.9327 98.6601 120.8386 110.7565 130.3895 106.2948 160.912 105.0436 108.7553 99.5464 98.5771 125.9818 107.1328 121.3424 92.173 106.0885 104.6404 102.4322 108.8398 104.474 116.7492 113.8214 106.1316 94.9844 116.8954 102.3662 103.6578 104.3345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 1 6 4 6 10 4 14 12 10 20 26 6 10 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 26 6 10 26 4 1 35 1 5 7 8 9 11 13 15 18 19 21 28 31 33 34 36 40 41 42 5 7 8 9 11 13 15 18 19 21 28 31 33 34 36 40 41 42 4 14 20 23 38 12 17 17 17 29 35 29 32 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 35 29 32 32 35 14 38 32 2 3 3 2 3 2 4 1 1 1 1 2 4 3 2 2 3 17 2 3 3 2 3 2 4 1 1 1 1 2 4 3 2 2 3 17 -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 -2 177.839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9635 171.7301 169.3371 170.6635 184.5702 172.1374 176.0156 173.0252 167.2019 172.3879 177.0594 176.2477 176.7433 168.2981 181.7273 174.9966 173.6794 179.8382 187.5926 189.8876 182.4765 179.9377 182.8644 179.0692 179.0379 189.9364 179.0967 177.8601 171.4339 181.709 181.0191 181.6225 174.0906 172.1625 182.653 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 33 33 2 2 11 11 19 19 2 2 19 19 33 33 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 25 27 27 28 28 27 27 27 34 34 34 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 32 32 32 32 32 32 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 24 24 24 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 34 42 34 42 34 42 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 33 42 33 42 36 37 41 36 37 41 11 39 11 39 11 39 9.945 113.0892 -140.9789 -90.3257 12.8184 118.7503 161.1499 -95.706 10.226 66.6242 -48.0627 -166.8657 -16.2068 -130.8937 110.3033 168.7562 54.0693 -64.7337 -69.265 37.4695 -155.6036 67.0177 -42.4216 143.2135 33.7742 -42.6945 -152.1338 12.3553 -96.8959 -32.6885 -172.115 62.2808 -86.5451 23.4845 21.2549 131.2844 152.0212 -97.9492 91.4853 -12.7854 -12.3045 -116.5752 -119.0637 136.6656 24.0276 151.0652 -90.1727 -121.8294 5.2082 123.9703 131.0457 -101.9166 16.8455 119.1901 -107.4518 16.1993 12.6434 146.0016 -90.3474 -120.9683 -10.5919 103.2255 -12.3768 97.9996 -148.183 14.406 112.4474 -125.0812 -93.3994 4.642 127.1133 -122.4091 134.7423 129.6155 26.7669 19.6965 -83.1521 -89.8904 157.4183 30.3067 -82.3846 129.867 17.1757 -131.513 121.1554 -13.0821 -120.4137 99.3263 -8.0054 53.4079 159.7146 -54.3099 51.9969 -33.0522 -139.6408 -173.1645 80.2468 60.3036 -46.2851 16.7653 160.058 -90.4125 106.4022 -110.3051 -0.7755 23.3464 -72.4685 75.3039 -22.0529 -157.8093 -22.8942 64.9383 -148.68 61.3662 169.2478 -47.7967 60.0849 -162.5699 80.8448 -61.8152 -51.1321 -167.7174 49.6226 -25.9249 -130.7335 80.918 -23.8906 -168.8102 86.3813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00031 0.00042 0.00054 0.00083 0.00108 0.00112 0.00116 0.00127 0.00141 0.00154 0.00172 0.00189 0.00206 0.00228 0.00279 0.00293 0.00308 0.00326 0.00347 0.00367 0.00404 0.00417 0.00454 0.00463 0.00473 0.00507 0.00552 0.00573 0.00594 0.00642 0.00645 0.00674 0.00689 0.00720 0.00750 0.00753 0.00784 0.00811 0.00841 0.00859 0.00886 0.00907 0.00942 0.00957 0.01019 0.01032 0.01087 0.01094 0.01116 0.01137 0.01158 0.01207 0.01223 0.01245 0.01287 0.01299 0.01324 0.01333 0.01354 0.01402 0.01410 0.01433 0.01449 0.01516 0.01545 0.01571 0.01606 0.01716 0.01756 0.01799 0.01826 0.01866 0.01933 0.02024 0.02141 0.02278 0.03453 0.03714 0.03816 0.03987 0.04139 0.04295 0.04406 0.04469 0.04673 0.04786 0.04812 0.04867 0.05515 0.05806 0.06281 0.31174 0.33562 0.35018 0.36064 0.37761 0.38796 0.39261 0.40999 0.42601 0.43036 0.43488 0.44055 0.44232 0.44968 0.45164 0.45424 0.46138 0.46405 0.47046 0.47261 0.47336 0.50138 0.52593 0.52597 0.52653 0.52759 0.52795 0.52834 Angle between quadratic step and forces= 76.14 degrees. 1 2 3 0.00108238 0.00000210 0.00000000 0.00000441 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.34900 3.48844 1.85430 1.86535 1.82428 1.84846 3.52494 1.86195 1.85520 3.36401 3.24329 1.85260 1.84743 3.28737 3.39392 3.45337 3.53070 1.86802 3.49857 3.44501 3.30740 1.85992 3.38649 1.87485 1.82318 3.40456 3.22430 1.86039 1.84855 1.84749 1.84586 3.55805 3.51775 1.84856 1.82331 1.82377 1.85722 3.43274 3.37029 1.82342 1.87012 1.85187 1.85410 3.32613 1.86679 1.82430 3.43377 1.83244 1.85370 1.40712 1.88848 1.68372 1.78634 2.64082 1.84338 2.80555 1.84366 1.79412 2.05130 1.72291 2.23589 1.71764 1.81228 1.85790 1.80142 1.84813 2.05500 2.03247 1.60385 1.90258 1.96027 1.79288 1.85728 1.81962 1.99874 2.12475 1.56577 1.86196 1.79941 2.08244 1.76141 1.80873 1.81525 1.66999 1.56725 1.82133 2.87431 1.48236 1.72194 2.10903 1.93307 2.27573 1.85519 2.80844 1.83336 1.89814 1.73741 1.72049 2.19880 1.86982 2.11782 1.60872 1.85159 1.82632 1.78778 1.89961 1.82342 2.03766 1.98656 1.85235 1.65779 2.04021 1.78663 1.80917 1.82098 3.10388 3.08860 2.99726 2.95549 2.97864 3.22136 3.00436 3.07205 3.01986 2.91822 3.00874 3.09027 3.07610 3.08475 2.93736 3.17174 3.05427 3.03128 3.13877 3.27411 3.31416 3.18482 3.14051 3.19159 3.12535 3.12480 3.31502 3.12583 3.10424 2.99209 3.17142 3.15938 3.16991 3.03845 3.00480 3.18790 0.17357 1.97378 -2.46055 -1.57648 0.22372 2.07258 2.81260 -1.67038 0.17848 1.16281 -0.83885 -2.91236 -0.28286 -2.28453 1.92516 2.94535 0.94369 -1.12982 -1.20890 0.65397 -2.71580 1.16968 -0.74040 2.49955 0.58947 -0.74516 -2.65524 0.21564 -1.69115 -0.57052 -3.00397 1.08700 -1.51050 0.40988 0.37097 2.29135 2.65327 -1.70954 1.59672 -0.22315 -0.21475 -2.03462 -2.07805 2.38526 0.41936 2.63659 -1.57381 -2.12632 0.09090 2.16369 2.28718 -1.77878 0.29401 2.08026 -1.87539 0.28273 0.22067 2.54821 -1.57686 -2.11130 -0.18486 1.80163 -0.21602 1.71042 -2.58628 0.25143 1.96258 -2.18308 -1.63013 0.08102 2.21855 -2.13644 2.35170 2.26222 0.46717 0.34377 -1.45128 -1.56888 2.74747 0.52895 -1.43788 2.26661 0.29977 -2.29533 2.11456 -0.22832 -2.10162 1.73357 -0.13972 0.93214 2.78755 -0.94789 0.90752 -0.57687 -2.43719 -3.02229 1.40057 1.05250 -0.80783 0.29261 2.79354 -1.57800 1.85707 -1.92519 -0.01353 0.40747 -1.26481 1.31430 -0.38490 -2.75429 -0.39958 1.13339 -2.59496 1.07104 2.95393 -0.83421 1.04868 -2.83738 1.41101 -1.07888 -0.89242 -2.92722 0.86608 -0.45248 -2.28173 1.41229 -0.41697 -2.94629 1.50764 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 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0.00199 0.00152 0.00361 -0.00197 -0.00312 -0.00015 -0.00061 -0.00002 -0.00143 0.00086 0.00013 0.00220 0.00086 -0.00315 -0.00022 -0.00017 -0.00008 0.00058 -0.00080 -0.00094 0.00107 -0.00068 -0.00010 -0.00056 0.00061 0.00055 -0.00002 -0.00013 -0.00014 0.00056 -0.00021 -0.00046 0.00011 -0.00054 -0.00012 -0.00021 0.00016 0.00150 -0.00010 0.00019 0.00039 0.00019 0.00059 -0.00126 -0.00037 0.00032 -0.00018 -0.00001 0.00061 0.00073 -0.00015 -0.00021 -0.00020 0.00007 0.00038 -0.00027 0.00004 0.00081 -0.00040 0.00070 0.00000 -0.00014 0.00019 0.00045 -0.00055 -0.00031 0.00078 0.00013 0.00037 0.00145 0.00010 0.00035 0.00143 0.00015 -0.00020 -0.00104 0.00089 0.00054 -0.00030 -0.00031 -0.00067 -0.00151 -0.00817 -0.00834 -0.00647 -0.00103 -0.00092 -0.00351 -0.00340 -0.00090 -0.00080 0.00246 0.00254 -0.00230 0.00034 -0.00233 -0.00011 0.00058 0.00016 0.00085 -0.00127 -0.00058 -0.00090 -0.00099 -0.00123 -0.00132 -0.00145 -0.00154 -0.00134 -0.00094 -0.00049 -0.00039 0.00001 0.00046 -0.00035 0.00005 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0.00143 0.00015 -0.00020 -0.00104 0.00089 0.00054 -0.00030 -0.00031 -0.00067 -0.00151 -0.00817 -0.00834 -0.00647 -0.00103 -0.00092 -0.00351 -0.00340 -0.00090 -0.00080 0.00246 0.00254 -0.00230 0.00034 -0.00233 -0.00011 0.00058 0.00016 0.00085 -0.00127 -0.00058 -0.00091 -0.00099 -0.00123 -0.00132 -0.00145 -0.00154 -0.00134 -0.00094 -0.00049 -0.00039 0.00001 0.00046 -0.00035 0.00005 0.00050 0.00018 -0.00141 0.00003 0.00053 -0.00107 0.00037 0.00114 -0.00085 0.00165 0.00030 -0.00168 0.00081 -0.00106 -0.00087 -0.00432 -0.00085 -0.00066 -0.00411 -0.00010 -0.00076 -0.00047 -0.00112 -0.00071 -0.00137 0.00013 0.00074 0.00005 0.00065 0.00013 0.00073 -0.00115 -0.00120 0.00048 0.00043 -0.00114 -0.00119 0.00008 0.00122 -0.00024 0.00090 0.00045 -0.00005 0.00267 0.00217 0.00054 0.00004 0.00076 0.00082 -0.00014 0.00086 0.00093 -0.00003 0.00965 0.01043 -0.00966 -0.01210 -0.00423 0.00794 0.01038 0.00326 0.00020 0.00055 0.00032 0.00067 0.00236 0.00269 0.00106 0.00113 0.00146 -0.00017 0.00088 0.00035 -0.00055 -0.00108 -0.00097 -0.00150 3.34970 3.48978 1.85428 1.86540 1.82428 1.84835 3.52605 1.86187 1.85509 3.36397 3.24294 1.85269 1.84741 3.28704 3.39385 3.45410 3.52992 1.86801 3.49936 3.44493 3.30761 1.85991 3.38604 1.87480 1.82319 3.40456 3.22445 1.86036 1.84848 1.84753 1.84589 3.55780 3.51832 1.84856 1.82332 1.82377 1.85721 3.43253 3.37067 1.82343 1.87018 1.85185 1.85417 3.32586 1.86681 1.82432 3.43460 1.83249 1.85368 1.40642 1.88839 1.68361 1.78588 2.64140 1.84348 2.80410 1.84380 1.79447 2.05217 1.72292 2.23437 1.71812 1.81223 1.85729 1.80119 1.84805 2.05636 2.03238 1.60434 1.90285 1.95856 1.79313 1.85787 1.81927 1.99903 2.12303 1.56580 1.86201 1.79951 2.08410 1.76186 1.80968 1.81540 1.66920 1.56740 1.82139 2.87380 1.48435 1.72346 2.11265 1.93108 2.27259 1.85503 2.80782 1.83334 1.89671 1.73827 1.72062 2.20099 1.87068 2.11468 1.60850 1.85142 1.82624 1.78836 1.89882 1.82248 2.03873 1.98588 1.85224 1.65723 2.04082 1.78718 1.80915 1.82085 3.10374 3.08916 2.99705 2.95503 2.97875 3.22082 3.00424 3.07185 3.02001 2.91972 3.00863 3.09046 3.07649 3.08494 2.93795 3.17048 3.05389 3.03159 3.13859 3.27410 3.31477 3.18555 3.14035 3.19138 3.12515 3.12487 3.31539 3.12556 3.10428 2.99290 3.17102 3.16008 3.16991 3.03831 3.00500 3.18835 0.17302 1.97347 -2.45977 -1.57635 0.22409 2.07404 2.81270 -1.67004 0.17991 1.16297 -0.83905 -2.91339 -0.28197 -2.28399 1.92486 2.94504 0.94302 -1.13132 -1.21707 0.64563 -2.72227 1.16865 -0.74132 2.49603 0.58607 -0.74606 -2.65603 0.21810 -1.68862 -0.57282 -3.00363 1.08467 -1.51061 0.41047 0.37112 2.29220 2.65200 -1.71012 1.59581 -0.22414 -0.21598 -2.03594 -2.07951 2.38372 0.41802 2.63564 -1.57430 -2.12671 0.09091 2.16415 2.28683 -1.77874 0.29451 2.08044 -1.87680 0.28276 0.22120 2.54714 -1.57649 -2.11016 -0.18571 1.80327 -0.21571 1.70873 -2.58547 0.25037 1.96170 -2.18740 -1.63097 0.08036 2.21444 -2.13654 2.35094 2.26175 0.46605 0.34306 -1.45265 -1.56875 2.74820 0.52900 -1.43723 2.26673 0.30050 -2.29648 2.11336 -0.22785 -2.10119 1.73243 -0.14091 0.93222 2.78876 -0.94812 0.90842 -0.57642 -2.43724 -3.01962 1.40274 1.05303 -0.80778 0.29337 2.79436 -1.57813 1.85793 -1.92426 -0.01357 0.41713 -1.25439 1.30464 -0.39699 -2.75852 -0.39164 1.14376 -2.59170 1.07124 2.95448 -0.83389 1.04935 -2.83502 1.41369 -1.07782 -0.89129 -2.92577 0.86591 -0.45159 -2.28138 1.41173 -0.41805 -2.94726 1.50614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.005373 0.001083 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.591740e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.0338072246 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) -0.0452521299 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.045226 0.000000 4.496747 5.774462 0.000000 2.757061 5.369067 3.074407 0.000000 1.772214 5.110306 3.402737 0.985299 0.000000 3.754150 7.325740 3.691322 4.407824 3.961712 0.000000 3.255170 6.506360 3.619569 4.276250 3.708464 0.980352 0.000000 3.185083 6.297234 3.058059 0.981727 1.567147 4.100091 4.190554 0.000000 3.278104 7.433077 3.986769 4.005661 3.507664 0.977620 1.541175 3.623779 0.000000 4.167393 0.965365 4.946947 4.433619 4.157766 6.456333 5.672318 5.351743 6.525198 0.000000 4.426010 1.559372 4.526637 4.055952 4.002079 6.568534 5.881569 4.976025 6.624143 0.988513 0.000000 4.291066 4.927761 0.978162 2.761583 3.129935 4.295431 4.048159 3.040183 4.509571 4.117427 3.609131 0.000000 3.581542 4.863986 1.532843 1.780159 2.217360 4.174589 3.948666 2.159254 4.175369 3.971970 3.479838 0.984227 0.000000 2.779236 5.030249 4.054381 4.379959 3.657702 2.769892 1.795987 4.686911 3.081649 4.295396 4.732946 4.080487 3.985792 0.000000 3.149329 4.320775 3.595010 4.263410 3.681413 3.307658 2.385124 4.683978 3.707225 3.611452 3.998129 3.482667 3.541458 0.992125 0.000000 3.383422 5.253430 4.956204 5.279349 4.506162 3.403051 2.445288 5.614703 3.746636 4.644160 5.229941 4.963667 4.910140 0.964788 1.569928 0.000000 4.145838 3.419321 3.197139 4.365585 4.095871 4.520970 3.752700 4.928859 4.959168 2.815302 2.964955 2.774902 3.143196 2.692363 1.706224 3.174916 0.000000 4.026629 3.811143 2.271326 3.672941 3.581278 4.256509 3.644718 4.176211 4.641969 3.084440 2.940723 1.792051 2.246969 2.996884 2.125299 3.694556 0.984477 0.000000 4.007602 2.454266 3.762463 4.309306 4.010646 5.159390 4.354847 5.027794 5.460236 1.851363 2.127363 3.136382 3.313733 3.067961 2.157511 3.480253 0.978211 1.546689 0.000000 4.290390 7.937385 3.562453 2.793096 3.118537 3.728709 4.236535 1.827443 3.201358 6.980144 6.645639 4.006652 3.420169 5.353960 5.530867 6.259870 6.007257 5.239285 6.338564 0.000000 4.442088 7.753400 2.841140 2.999184 3.314011 3.224150 3.762609 2.156200 2.940007 6.808723 6.472461 3.461465 3.084463 4.979239 5.081095 5.896020 5.484426 4.695448 5.939434 0.977649 0.000000 3.734310 7.892623 3.950149 2.918831 2.929506 3.230754 3.743459 2.069058 2.518262 6.927262 6.725430 4.374379 3.735632 4.896703 5.233980 5.743837 5.972266 5.322312 6.287648 0.976786 1.543832 0.000000 2.788842 7.645358 4.837195 3.531546 2.987014 2.834291 3.132891 3.095269 1.868367 6.711524 6.773847 5.144678 4.479221 4.088386 4.717713 4.745692 5.891192 5.513344 6.130149 2.815462 3.153720 1.861514 0.000000 1.846001 6.803233 4.718905 3.079815 2.341433 3.084839 3.077122 2.914459 2.235643 5.885747 6.005609 4.850882 4.122733 3.592334 4.188340 4.241234 5.347152 5.041972 5.461939 3.223386 3.544631 2.390154 0.978218 0.000000 3.337358 8.341586 5.796487 4.374741 3.791555 3.466582 3.782871 3.950244 2.503985 7.430750 7.556632 6.103921 5.425517 4.697785 5.429063 5.226003 6.714066 6.402354 6.922927 3.565743 3.986816 2.593036 0.964853 1.554829 0.000000 4.482981 4.839508 6.826575 4.206711 4.112736 7.948860 7.500483 5.006010 7.459808 4.389705 4.234351 6.101998 5.302284 6.722613 6.560431 7.249350 6.465278 6.236205 5.755860 6.717099 7.149317 6.633652 6.487054 5.660764 6.928424 0.000000 5.287229 4.762135 7.429034 4.997965 4.944197 8.749654 8.250300 5.837203 8.312428 4.493938 4.329786 6.633258 5.911845 7.346440 7.103068 7.824552 6.850146 6.677789 6.058965 7.585888 7.976448 7.543194 7.416020 6.572553 7.868984 0.965098 0.000000 4.402313 4.715595 6.109057 3.557202 3.662213 7.588148 7.191737 4.363240 7.137990 4.180100 3.824312 5.368788 4.576638 6.536709 6.296284 7.162701 6.056562 5.703944 5.409265 6.113185 6.507798 6.152476 6.259225 5.496095 6.805087 0.982800 1.545859 0.000000 4.897414 7.367848 1.865319 3.829657 4.023895 2.721381 3.142348 3.354643 3.049005 6.492845 6.204051 2.807361 2.980586 4.357100 4.274856 5.222563 4.502461 3.757767 5.199143 2.844377 1.882838 3.151430 4.170787 4.428274 5.044968 7.959557 8.691029 7.303533 0.000000 5.815370 8.154465 2.554491 4.767199 4.986846 3.195459 3.720821 4.246963 3.642342 7.311550 7.013134 3.531751 3.846219 5.040660 4.957882 5.838733 5.140259 4.433342 5.915419 3.494315 2.523120 3.840791 4.894488 5.254984 5.705037 8.909055 9.630721 8.233912 0.964914 0.000000 4.394045 7.266973 2.355074 3.919700 3.867957 1.739603 2.225576 3.494400 2.181615 6.383101 6.242548 3.194196 3.262923 3.640267 3.734407 4.459130 4.316217 3.732017 5.032309 3.003518 2.160032 2.991857 3.585254 3.854798 4.416588 7.929385 8.691771 7.373377 0.989626 1.561944 0.000000 2.742694 3.362859 5.929612 3.993671 3.362206 6.280815 5.596886 4.851524 5.959876 2.801340 3.252204 5.293312 4.654096 4.404275 4.319029 4.719923 4.585522 4.705019 3.874334 6.460291 6.642284 6.129839 5.443774 4.477547 5.899039 2.796557 3.242461 3.096083 6.980509 7.921261 6.671479 0.000000 3.069409 2.413130 5.485570 3.973660 3.451216 6.243508 5.503621 4.894135 6.060393 1.823021 2.339771 4.768059 4.262429 4.192133 3.894885 4.527709 3.857499 4.026416 3.051881 6.555280 6.611736 6.323583 5.806641 4.874110 6.375174 3.164746 3.465928 3.255206 6.726399 7.641243 6.479757 0.979967 0.000000 3.200289 3.730737 6.149723 3.875699 3.417240 6.803075 6.208411 4.749939 6.406495 3.198620 3.403599 5.464828 4.741394 5.181830 5.064819 5.591498 5.179575 5.154223 4.453199 6.439900 6.720953 6.190462 5.689996 4.753412 6.144508 1.816530 2.314853 2.204051 7.247456 8.204110 7.040238 0.981150 1.552105 0.000000 4.574936 4.856078 4.836586 2.690832 3.236290 7.002173 6.717473 3.427236 6.656976 4.200522 3.519287 4.095501 3.369220 6.326983 5.955099 7.104394 5.460970 4.868496 4.997376 5.154526 5.425081 5.447453 6.034858 5.435041 6.753806 2.760251 3.193931 1.783481 6.131151 6.998657 6.404615 4.044725 3.896089 3.423927 0.000000 3.844497 5.006799 4.127192 1.716275 2.340876 6.080657 5.854268 2.447246 5.705916 4.214316 3.619382 3.497453 2.647378 5.628348 5.338418 6.455681 5.033176 4.380865 4.700009 4.203041 4.482440 4.468316 5.090360 4.537958 5.839257 3.122667 3.761500 2.244414 5.267586 6.157740 5.502353 3.897345 3.811562 3.423813 0.987865 0.000000 5.354878 5.733572 5.245569 3.191242 3.888393 7.567214 7.379254 3.726906 7.193295 5.112678 4.369862 4.573599 3.882929 7.143958 6.781454 7.958021 6.252838 5.581967 5.849380 5.284290 5.614033 5.696621 6.498894 5.998723 7.203290 3.340179 3.711525 2.379626 6.454320 7.269134 6.832620 4.965012 4.855266 4.287007 0.965380 1.561339 0.000000 5.157746 3.203262 3.985329 3.745153 4.116650 6.847909 6.359812 4.546268 6.889784 2.730330 1.750200 3.011406 2.955798 5.639894 4.891419 6.323476 3.689302 3.208512 3.205637 6.155425 5.967354 6.484172 7.006363 6.388370 7.871610 4.577665 4.702160 3.843277 5.782376 6.528324 6.093732 4.474088 3.736754 4.344389 2.789959 3.001990 3.374556 0.000000 4.933941 3.645363 3.060382 3.392804 3.807215 6.122567 5.689249 4.078826 6.235900 3.038429 2.174949 2.094609 2.220766 5.147022 4.384258 5.893186 3.165546 2.505576 2.927852 5.537873 5.235660 5.905567 6.529930 6.002039 7.439057 5.141344 5.405259 4.376093 4.889494 5.600014 5.245211 4.771810 4.056539 4.756694 3.138229 3.063187 3.680331 0.969684 0.000000 0.981255 4.842378 4.196969 3.199019 2.278160 3.221591 2.537494 3.600072 2.972928 3.984746 4.338482 4.055181 3.537983 1.801616 2.245061 2.424604 3.466950 3.480679 3.459578 4.564651 4.511592 4.024300 3.068653 2.268354 3.665293 5.204749 5.933946 5.087177 4.588435 5.457383 3.988073 3.118200 3.216335 3.762056 5.113570 4.388124 5.927967 5.186242 4.861903 0.000000 4.876236 3.682428 4.145024 3.212358 3.677927 6.857931 6.439830 4.031003 6.763573 3.115023 2.199135 3.215953 2.873266 5.834492 5.211535 6.569754 4.263944 3.710457 3.775470 5.723250 5.682179 6.059869 6.630906 6.011311 7.463079 3.843917 4.039981 3.016673 5.811994 6.614150 6.129437 4.202955 3.637244 3.892049 1.817071 2.142322 2.412623 0.980934 1.540622 5.086328 0.000000 0.987102 4.370218 4.948981 3.021577 2.123529 4.659396 4.068781 3.670984 4.247328 3.554287 3.888400 4.556922 3.843287 3.228504 3.418759 3.714773 4.172468 4.148686 3.804526 5.029651 5.207426 4.563538 3.718328 2.752996 4.206769 3.734917 4.470514 3.774295 5.629715 6.566373 5.203561 1.760110 2.191116 2.275077 4.229611 3.673722 5.085534 4.811353 4.767290 1.568046 4.515975 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:.2259,-.6408,-1.9021;-3.3911,2.6351,-.6215;1.4611,1.0493,2.0777;-.0163,-1.3046,.7629;.0884,-1.0828,-.1914;3.6299,.5587,-.8688;2.8997,1.095,-1.2434;.819,-1.749,1.0245;3.3948,-.3586,-1.1119;-2.6445,2.0354,-.4999;-2.7034,1.7157,.4336;.4873,1.1088,2.0074;.2499,.263,1.5635;1.4156,1.8708,-1.8923;.8797,2.3629,-1.2178;1.4353,2.4205,-2.685;-.0596,3.003,.0547;.1442,2.3649,.7761;-.9773,2.7836,-.2032;2.5487,-2.2579,1.3223;2.8641,-1.3738,1.5958;2.7037,-2.2829,.3583;2.6155,-2.0159,-1.4819;1.7261,-1.705,-1.7449;2.9372,-2.5624,-2.2091;-3.8311,-2.1818,-.778;-4.7576,-1.9262,-.6908;-3.4382,-2.0233,.1088;3.2128,.4629,1.8187;3.9908,.7714,2.2991;3.42,.5787,.858;-2.4645,-.1917,-2.1896;-2.5686,.5964,-1.6166;-2.959,-.9017,-1.727;-2.5563,-1.6013,1.6004;-1.6045,-1.6127,1.3361;-2.6363,-2.2154,2.341;-2.523,1.1471,2.079;-1.5831,1.31,2.2531;.612,.2596,-1.9559;-2.5892,.1719,1.9957;-.7408,-.5256,-2.0652; 0.3956158 0.2486384 0.2362883 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74515719180 -1070.74515719 1 1.067088925712e+03 -5.117044564838e+03 1.686208126674e+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= 6.09D+01 1.32D+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= 1.73D+00 1.43D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.77D-02 1.20D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.21D-05 4.29D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.71D-08 2.39D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.07D-10 6.08D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.58D-14 2.54D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.00D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 708 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.410 -0.238 156.200 1.988 -0.081 156.791 147.959 -0.482 144.485 2.413 -0.221 145.229 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12956.500S Tue Nov 5 07:15:46 2024 -19.13281 -19.13066 -19.12864 -19.12706 -19.12584 -19.12268 -19.12224 -19.11947 -19.11574 -19.11555 -19.11435 -19.11426 -19.11305 -19.11106 -1.03021 -1.02550 -1.02192 -1.01811 -1.01727 -1.01312 -1.01170 -1.00549 -1.00412 -1.00186 -0.99774 -0.99275 -0.99045 -0.98701 -0.54805 -0.54506 -0.53986 -0.53784 -0.53703 -0.53337 -0.53196 -0.53055 -0.52724 -0.52271 -0.52237 -0.52052 -0.51847 -0.51619 -0.44417 -0.43543 -0.42932 -0.42622 -0.41590 -0.41162 -0.40148 -0.39964 -0.39815 -0.38879 -0.38459 -0.38230 -0.37743 -0.36490 -0.33136 -0.33040 -0.32811 -0.32597 -0.32500 -0.32336 -0.32271 -0.32019 -0.31957 -0.31812 -0.31722 -0.31559 -0.31274 -0.31215 -0.00031 0.02503 0.03853 0.04216 0.05874 0.06102 0.07411 0.08058 0.08979 0.09581 0.10356 0.10952 0.11013 0.11554 0.12196 0.12604 0.13259 0.13438 0.13919 0.14214 0.14970 0.15263 0.15595 0.16296 0.16835 0.17417 0.18041 0.18062 0.18712 0.19065 0.19349 0.19556 0.20365 0.20677 0.20972 0.21598 0.21982 0.22170 0.22678 0.23079 0.23477 0.23964 0.24356 0.24670 0.25057 0.25311 0.25584 0.26221 0.26598 0.26849 0.27175 0.27302 0.27667 0.27982 0.28353 0.28621 0.28834 0.28892 0.29209 0.29829 0.30168 0.30229 0.30386 0.31488 0.31686 0.32209 0.32549 0.34193 0.35235 0.36290 0.37865 0.41198 0.43132 0.43865 0.44115 0.45485 0.46291 0.46895 0.47416 0.47862 0.49091 0.49413 0.51021 0.51635 0.52805 0.53354 0.54234 0.54544 0.55900 0.56604 0.57267 0.57505 0.58525 0.58661 0.59178 0.60302 0.61098 0.61909 0.62368 0.63099 0.64067 0.64375 0.65410 0.65903 0.66584 0.67015 0.67217 0.68790 0.69415 0.69730 0.71105 0.74033 0.93948 0.94411 0.96266 0.96530 0.97616 0.98098 0.99254 0.99372 0.99853 1.00257 1.00848 1.02415 1.02606 1.03307 1.04204 1.04640 1.04891 1.05470 1.06091 1.06199 1.07033 1.07262 1.07899 1.08043 1.08403 1.09183 1.09304 1.09677 1.10314 1.10911 1.11646 1.12340 1.12939 1.13238 1.13678 1.14200 1.14978 1.15497 1.17281 1.18176 1.19448 1.21928 1.23685 1.24754 1.26184 1.27110 1.28044 1.28694 1.29479 1.30165 1.30860 1.31578 1.32178 1.32776 1.33502 1.34143 1.34596 1.35625 1.36096 1.37406 1.37897 1.38371 1.38905 1.40598 1.41060 1.41375 1.42249 1.43023 1.44342 1.44887 1.46870 1.47172 1.48259 1.48584 1.49345 1.51020 1.51097 1.51583 1.53044 1.54735 1.54935 1.55607 1.56258 1.57835 1.59405 1.60196 1.61289 1.62589 1.63606 1.64961 1.65769 1.66422 1.68040 1.68928 1.69622 1.70726 1.71007 1.73124 1.74968 1.75362 1.76110 1.76667 1.77877 1.78046 1.78971 1.79630 1.81009 1.81490 1.82813 1.84300 1.86852 1.87540 2.02085 2.03563 2.04402 2.04796 2.05359 2.05759 2.16370 2.18274 2.24419 2.25854 2.26930 2.27651 2.27905 2.30747 2.32018 2.33162 2.35005 2.35814 2.37816 2.38255 2.39886 2.40754 2.41309 2.41719 2.43620 2.45509 2.48364 2.49559 2.54243 2.55410 2.57855 2.58475 2.59081 2.61305 2.67423 2.67768 2.68163 2.68916 2.69855 2.71592 2.72930 2.74710 2.74890 2.75481 2.76787 2.77912 2.79568 2.80431 2.81405 2.83155 2.84430 2.84657 2.87508 2.89058 2.90714 2.91784 3.06923 3.07224 3.07865 3.08301 3.08813 3.09421 3.10035 3.10197 3.10518 3.11173 3.11741 3.11981 3.12850 3.13113 3.13520 3.14227 3.14375 3.14962 3.15740 3.16222 3.17086 3.17235 3.17599 3.18021 3.18398 3.18497 3.19739 3.20587 3.30075 3.30578 3.30765 3.31820 3.32071 3.32897 3.33382 3.34115 3.34738 3.35774 3.36313 3.36669 3.38490 3.40616 3.68509 3.69446 3.69730 3.70139 3.71712 3.72533 3.73419 3.74285 3.75004 3.75472 3.76860 3.76988 3.78430 3.82886 3.90630 3.91049 3.91899 3.91960 3.92632 3.93311 3.93396 3.94223 3.94626 3.95155 3.95964 3.98983 3.99745 4.03682 5.00763 5.01599 5.02438 5.02806 5.03639 5.03977 5.04531 5.05094 5.06006 5.07282 5.07501 5.07596 5.09666 5.13583 5.36672 5.38018 5.40149 5.43320 5.43681 5.44700 5.45253 5.45991 5.47569 5.48127 5.49350 5.52025 5.52365 5.56781 5.65303 5.66204 5.67123 5.67328 5.67599 5.67910 5.70102 5.71990 5.74298 5.74854 5.75171 5.77343 5.77455 5.79373 49.87850 49.89835 49.90732 49.91213 49.91841 49.92322 49.92948 49.93264 49.93694 49.95325 49.95858 49.96377 49.97065 49.99212 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 -0.852309 0.338760 0.436152 -0.826003 0.422171 -0.732133 0.387149 0.405412 0.363507 -0.748804 0.418079 -0.831642 0.376309 -0.787898 0.422146 0.350273 -0.753922 0.395919 0.361071 -0.742481 0.383953 0.375897 -0.736502 0.373298 0.363030 -0.742073 0.316550 0.413108 -0.778296 0.349134 0.408712 -0.792643 0.386039 0.406295 -0.735847 0.406473 0.337318 -0.737166 0.358604 0.396138 0.388590 0.457634 -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 0.001463 0.001580 0.018523 0.008035 -0.019181 -0.015479 0.003068 0.017369 -0.000174 -0.012416 -0.020451 -0.000310 0.007944 0.010028 -0.00000 -4.17522941e-01 -5.92985186e-02 -2.75565050e-01 1.59409730e+02 -2.37890574e-01 1.56199726e+02 1.98774181e+00 -8.08947555e-02 1.56791457e+02 -0.0010 -0.0006 0.0004 5.8940 7.2921 10.2035 36.2863 38.0978 42.5194 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 36.1828 37.8340 42.4214 51.4626 53.3549 59.9749 60.3459 63.7422 67.6637 69.2376 74.4217 74.9512 82.0252 98.8436 112.6665 142.7063 148.2685 160.5680 164.4927 174.7532 180.3165 184.4706 189.7809 196.2956 202.0201 203.3400 206.8351 212.5800 219.9151 226.5323 229.6029 245.8696 250.3355 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/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 CONF28 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 1293.0338072246 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) -0.0452521299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.045226 0.000000 4.496747 5.774462 0.000000 2.757061 5.369067 3.074407 0.000000 1.772214 5.110306 3.402737 0.985299 0.000000 3.754150 7.325740 3.691322 4.407824 3.961712 0.000000 3.255170 6.506360 3.619569 4.276250 3.708464 0.980352 0.000000 3.185083 6.297234 3.058059 0.981727 1.567147 4.100091 4.190554 0.000000 3.278104 7.433077 3.986769 4.005661 3.507664 0.977620 1.541175 3.623779 0.000000 4.167393 0.965365 4.946947 4.433619 4.157766 6.456333 5.672318 5.351743 6.525198 0.000000 4.426010 1.559372 4.526637 4.055952 4.002079 6.568534 5.881569 4.976025 6.624143 0.988513 0.000000 4.291066 4.927761 0.978162 2.761583 3.129935 4.295431 4.048159 3.040183 4.509571 4.117427 3.609131 0.000000 3.581542 4.863986 1.532843 1.780159 2.217360 4.174589 3.948666 2.159254 4.175369 3.971970 3.479838 0.984227 0.000000 2.779236 5.030249 4.054381 4.379959 3.657702 2.769892 1.795987 4.686911 3.081649 4.295396 4.732946 4.080487 3.985792 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5.207426 4.563538 3.718328 2.752996 4.206769 3.734917 4.470514 3.774295 5.629715 6.566373 5.203561 1.760110 2.191116 2.275077 4.229611 3.673722 5.085534 4.811353 4.767290 1.568046 4.515975 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 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0.3956158 0.2486384 0.2362883 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74515719178 -1070.74515719 1 1.067088911313e+03 -5.117044560923e+03 1.686208137159e+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. PT161.400S Tue Nov 5 07:16:07 2024 -19.13281 -19.13066 -19.12863 -19.12706 -19.12584 -19.12268 -19.12224 -19.11947 -19.11574 -19.11555 -19.11435 -19.11426 -19.11305 -19.11106 -1.03021 -1.02550 -1.02192 -1.01811 -1.01727 -1.01312 -1.01170 -1.00549 -1.00412 -1.00186 -0.99774 -0.99275 -0.99045 -0.98701 -0.54805 -0.54506 -0.53986 -0.53784 -0.53703 -0.53337 -0.53196 -0.53055 -0.52724 -0.52271 -0.52237 -0.52052 -0.51847 -0.51619 -0.44416 -0.43543 -0.42932 -0.42622 -0.41590 -0.41162 -0.40148 -0.39964 -0.39815 -0.38879 -0.38459 -0.38230 -0.37743 -0.36490 -0.33136 -0.33040 -0.32811 -0.32597 -0.32500 -0.32336 -0.32271 -0.32019 -0.31957 -0.31812 -0.31722 -0.31559 -0.31274 -0.31215 -0.00031 0.02503 0.03853 0.04216 0.05874 0.06102 0.07411 0.08058 0.08979 0.09581 0.10356 0.10952 0.11013 0.11554 0.12196 0.12604 0.13259 0.13438 0.13919 0.14214 0.14970 0.15263 0.15595 0.16296 0.16835 0.17417 0.18041 0.18062 0.18712 0.19065 0.19349 0.19556 0.20365 0.20677 0.20972 0.21598 0.21982 0.22170 0.22678 0.23079 0.23477 0.23964 0.24356 0.24670 0.25057 0.25311 0.25584 0.26221 0.26598 0.26849 0.27175 0.27302 0.27667 0.27982 0.28353 0.28621 0.28834 0.28892 0.29209 0.29829 0.30168 0.30229 0.30386 0.31488 0.31686 0.32209 0.32549 0.34193 0.35235 0.36290 0.37865 0.41198 0.43132 0.43865 0.44115 0.45485 0.46291 0.46895 0.47416 0.47862 0.49091 0.49413 0.51021 0.51635 0.52805 0.53354 0.54234 0.54544 0.55900 0.56604 0.57267 0.57505 0.58525 0.58661 0.59178 0.60302 0.61098 0.61909 0.62368 0.63099 0.64067 0.64375 0.65410 0.65903 0.66584 0.67015 0.67217 0.68790 0.69415 0.69730 0.71105 0.74033 0.93948 0.94411 0.96266 0.96530 0.97616 0.98098 0.99254 0.99372 0.99853 1.00257 1.00848 1.02415 1.02606 1.03307 1.04204 1.04640 1.04891 1.05470 1.06091 1.06199 1.07033 1.07262 1.07899 1.08043 1.08403 1.09183 1.09304 1.09677 1.10314 1.10911 1.11646 1.12340 1.12939 1.13238 1.13678 1.14200 1.14978 1.15497 1.17281 1.18176 1.19448 1.21928 1.23685 1.24754 1.26184 1.27110 1.28044 1.28694 1.29479 1.30165 1.30860 1.31578 1.32178 1.32776 1.33502 1.34143 1.34596 1.35625 1.36096 1.37406 1.37897 1.38371 1.38905 1.40598 1.41060 1.41375 1.42249 1.43023 1.44342 1.44887 1.46870 1.47172 1.48259 1.48584 1.49345 1.51020 1.51097 1.51583 1.53044 1.54735 1.54935 1.55607 1.56258 1.57835 1.59405 1.60196 1.61289 1.62589 1.63606 1.64961 1.65769 1.66422 1.68040 1.68928 1.69622 1.70726 1.71007 1.73124 1.74968 1.75362 1.76110 1.76667 1.77877 1.78046 1.78971 1.79630 1.81009 1.81490 1.82813 1.84300 1.86852 1.87540 2.02085 2.03563 2.04402 2.04796 2.05359 2.05759 2.16370 2.18274 2.24419 2.25854 2.26930 2.27651 2.27905 2.30747 2.32018 2.33162 2.35005 2.35814 2.37816 2.38255 2.39886 2.40754 2.41309 2.41719 2.43620 2.45509 2.48364 2.49559 2.54243 2.55410 2.57855 2.58475 2.59081 2.61305 2.67423 2.67768 2.68163 2.68916 2.69855 2.71592 2.72930 2.74710 2.74890 2.75481 2.76787 2.77912 2.79568 2.80431 2.81405 2.83155 2.84430 2.84657 2.87508 2.89058 2.90714 2.91784 3.06923 3.07224 3.07865 3.08301 3.08813 3.09421 3.10035 3.10197 3.10518 3.11173 3.11741 3.11981 3.12850 3.13113 3.13520 3.14227 3.14375 3.14962 3.15740 3.16222 3.17086 3.17235 3.17599 3.18021 3.18398 3.18497 3.19739 3.20587 3.30075 3.30578 3.30765 3.31820 3.32071 3.32897 3.33382 3.34115 3.34738 3.35774 3.36313 3.36669 3.38490 3.40616 3.68509 3.69446 3.69730 3.70139 3.71712 3.72533 3.73419 3.74285 3.75004 3.75472 3.76860 3.76988 3.78430 3.82886 3.90630 3.91049 3.91899 3.91960 3.92632 3.93311 3.93396 3.94223 3.94626 3.95155 3.95964 3.98983 3.99745 4.03682 5.00763 5.01599 5.02438 5.02806 5.03639 5.03977 5.04531 5.05094 5.06006 5.07282 5.07501 5.07596 5.09666 5.13583 5.36672 5.38017 5.40149 5.43320 5.43681 5.44700 5.45253 5.45991 5.47569 5.48127 5.49350 5.52025 5.52365 5.56781 5.65303 5.66204 5.67123 5.67328 5.67599 5.67910 5.70102 5.71990 5.74298 5.74854 5.75171 5.77343 5.77455 5.79373 49.87850 49.89835 49.90732 49.91213 49.91841 49.92322 49.92948 49.93264 49.93694 49.95325 49.95858 49.96377 49.97065 49.99212 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 -0.852309 0.338760 0.436151 -0.826003 0.422171 -0.732132 0.387149 0.405412 0.363507 -0.748804 0.418079 -0.831641 0.376309 -0.787898 0.422146 0.350273 -0.753921 0.395919 0.361071 -0.742481 0.383953 0.375897 -0.736502 0.373298 0.363030 -0.742074 0.316550 0.413108 -0.778296 0.349134 0.408712 -0.792643 0.386039 0.406295 -0.735847 0.406473 0.337318 -0.737166 0.358604 0.396138 0.388591 0.457634 -0.00000 -1.0612 -0.1507 -0.7004 1.2804 -81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330 12.8817 -8.7814 -4.1003 -0.7704 -9.8352 -8.3330 -95.0855 -0.6640 -6.6754 -15.9752 9.9409 27.5787 58.8683 -3.9217 -40.4571 74.8395 -2863.8761 -1846.3257 -1434.4680 5.5681 170.6313 -77.7654 -54.5572 -118.9966 -93.2083 -767.7213 -776.3222 -421.7446 27.8332 -149.9075 77.1629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7451572 RMSD=3.056e-09 Dipole=-0.3542239,-0.1814844,-0.3088134 Quadrupole=-11.6527204,-1.1986769,12.8513973,2.7134311,-1.9690742,-1.25258 PG=C01 [X(H28O14)] 0 -1.8308017887 -0.3255275525 0.7867749424 0 0.1003477103 -3.3121276572 -2.7916587943 0 2.5950572258 0.4697711144 0.7885751164 0 -0.077548337 1.4693619963 -0.3559670505 0 -0.7095789674 0.844277825 0.0690292479 0 0.453503425 -0.0377024535 3.7520319878 0 0.2624371639 -0.8422892165 3.2255119028 0 0.0955844737 2.1663885666 0.3133369267 0 -0.2886818152 0.562218874 3.5399073489 0 0.055937684 -2.5728741795 -2.1724161548 0 0.6297302683 -1.8646031922 -2.5548707009 0 2.3392535664 0.157451337 -0.1023920809 0 1.4715447298 0.5991850231 -0.2461122687 0 -0.2020205521 -2.158390851 2.0951465269 0 0.4813952427 -2.3714539061 1.4082262016 0 -0.5480548317 -3.0012860152 2.4123275042 0 1.6340282466 -2.5136534911 0.1582599531 0 1.927895175 -1.578381794 0.0682371766 0 1.0904366747 -2.6689017143 -0.6400529906 0 0.4753558377 3.1448483128 1.8093103426 0 1.2434716279 2.6064036686 2.0847602961 0 -0.2842862809 2.7346310692 2.2662317842 0 -1.6573555709 1.5966252444 2.7999532339 0 -1.9156103377 0.9987981993 2.070009251 0 -2.463262784 1.7798170611 3.2978451832 0 -2.6994797241 0.5675495795 -3.5196079926 0 -2.7115737536 0.1774274354 -4.4022584271 0 -1.8017603549 0.9561307973 -3.4247408202 0 2.4865572436 1.2486211063 2.4800348177 0 3.2252488735 1.4039072827 3.0811007965 0 1.8169914122 0.7336961953 2.9956838768 0 -2.4614491672 -1.4736544356 -1.6228846114 0 -1.6004183195 -1.8842343909 -1.8473530774 0 -2.5813205116 -0.7668984813 -2.2927965931 0 -0.1565781783 1.5305295754 -3.0449430397 0 -0.1521193674 1.6348707929 -2.0626142278 0 0.0985289973 2.3883337561 -3.4069530774 0 1.7056088247 -0.5453140517 -2.9612694716 0 2.1562607607 -0.377912849 -2.1191435192 0 -1.3030055446 -1.0199084795 1.2363620121 0 1.1022674332 0.2204091974 -3.0702620496 0 -2.1306099124 -0.7281650029 -0.0631475782 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:-1.8308,-.3255,.7868;.1003,-3.3121,-2.7917;2.5951,.4698,.7886;-.0775,1.4694,-.356;-.7096,.8443,.069;.4535,-.0377,3.752;.2624,-.8423,3.2255;.0956,2.1664,.3133;-.2887,.5622,3.5399;.0559,-2.5729,-2.1724;.6297,-1.8646,-2.5549;2.3393,.1575,-.1024;1.4715,.5992,-.2461;-.202,-2.1584,2.0951;.4814,-2.3715,1.4082;-.5481,-3.0013,2.4123;1.634,-2.5137,.1583;1.9279,-1.5784,.0682;1.0904,-2.6689,-.6401;.4754,3.1448,1.8093;1.2435,2.6064,2.0848;-.2843,2.7346,2.2662;-1.6574,1.5966,2.8;-1.9156,.9988,2.07;-2.4633,1.7798,3.2978;-2.6995,.5675,-3.5196;-2.7116,.1774,-4.4023;-1.8018,.9561,-3.4247;2.4866,1.2486,2.48;3.2252,1.4039,3.0811;1.817,.7337,2.9957;-2.4614,-1.4737,-1.6229;-1.6004,-1.8842,-1.8474;-2.5813,-.7669,-2.2928;-.1566,1.5305,-3.0449;-.1521,1.6349,-2.0626;.0985,2.3883,-3.407;1.7056,-.5453,-2.9613;2.1563,-.3779,-2.1191;-1.303,-1.0199,1.2364;1.1023,.2204,-3.0703;-2.1306,-.7282,-.0631; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/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 CONF28 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 1293.0338072246 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) -0.0452521299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.045226 0.000000 4.496747 5.774462 0.000000 2.757061 5.369067 3.074407 0.000000 1.772214 5.110306 3.402737 0.985299 0.000000 3.754150 7.325740 3.691322 4.407824 3.961712 0.000000 3.255170 6.506360 3.619569 4.276250 3.708464 0.980352 0.000000 3.185083 6.297234 3.058059 0.981727 1.567147 4.100091 4.190554 0.000000 3.278104 7.433077 3.986769 4.005661 3.507664 0.977620 1.541175 3.623779 0.000000 4.167393 0.965365 4.946947 4.433619 4.157766 6.456333 5.672318 5.351743 6.525198 0.000000 4.426010 1.559372 4.526637 4.055952 4.002079 6.568534 5.881569 4.976025 6.624143 0.988513 0.000000 4.291066 4.927761 0.978162 2.761583 3.129935 4.295431 4.048159 3.040183 4.509571 4.117427 3.609131 0.000000 3.581542 4.863986 1.532843 1.780159 2.217360 4.174589 3.948666 2.159254 4.175369 3.971970 3.479838 0.984227 0.000000 2.779236 5.030249 4.054381 4.379959 3.657702 2.769892 1.795987 4.686911 3.081649 4.295396 4.732946 4.080487 3.985792 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5.207426 4.563538 3.718328 2.752996 4.206769 3.734917 4.470514 3.774295 5.629715 6.566373 5.203561 1.760110 2.191116 2.275077 4.229611 3.673722 5.085534 4.811353 4.767290 1.568046 4.515975 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:.2259,-.6408,-1.9021;-3.3911,2.6351,-.6215;1.4611,1.0493,2.0777;-.0163,-1.3046,.7629;.0884,-1.0828,-.1914;3.6299,.5587,-.8688;2.8997,1.095,-1.2434;.819,-1.749,1.0245;3.3948,-.3586,-1.1119;-2.6445,2.0354,-.4999;-2.7034,1.7157,.4336;.4873,1.1088,2.0074;.2499,.263,1.5635;1.4156,1.8708,-1.8923;.8797,2.3629,-1.2178;1.4353,2.4205,-2.685;-.0596,3.003,.0547;.1442,2.3649,.7761;-.9773,2.7836,-.2032;2.5487,-2.2579,1.3223;2.8641,-1.3738,1.5958;2.7037,-2.2829,.3583;2.6155,-2.0159,-1.4819;1.7261,-1.705,-1.7449;2.9372,-2.5624,-2.2091;-3.8311,-2.1818,-.778;-4.7576,-1.9262,-.6908;-3.4382,-2.0233,.1088;3.2128,.4629,1.8187;3.9908,.7714,2.2991;3.42,.5787,.858;-2.4645,-.1917,-2.1896;-2.5686,.5964,-1.6166;-2.959,-.9017,-1.727;-2.5563,-1.6013,1.6004;-1.6045,-1.6127,1.3361;-2.6363,-2.2154,2.341;-2.523,1.1471,2.079;-1.5831,1.31,2.2531;.612,.2596,-1.9559;-2.5892,.1719,1.9957;-.7408,-.5256,-2.0652; 0.3956158 0.2486384 0.2362883 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74515719178 -1070.74515719 1 1.067088911313e+03 -5.117044560923e+03 1.686208137159e+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. PT9713.700S Tue Nov 5 07:39:16 2024 -19.13281 -19.13066 -19.12863 -19.12706 -19.12584 -19.12268 -19.12224 -19.11947 -19.11574 -19.11555 -19.11435 -19.11426 -19.11305 -19.11106 -1.03021 -1.02550 -1.02192 -1.01811 -1.01727 -1.01312 -1.01170 -1.00549 -1.00412 -1.00186 -0.99774 -0.99275 -0.99045 -0.98701 -0.54805 -0.54506 -0.53986 -0.53784 -0.53703 -0.53337 -0.53196 -0.53055 -0.52724 -0.52271 -0.52237 -0.52052 -0.51847 -0.51619 -0.44416 -0.43543 -0.42932 -0.42622 -0.41590 -0.41162 -0.40148 -0.39964 -0.39815 -0.38879 -0.38459 -0.38230 -0.37743 -0.36490 -0.33136 -0.33040 -0.32811 -0.32597 -0.32500 -0.32336 -0.32271 -0.32019 -0.31957 -0.31812 -0.31722 -0.31559 -0.31274 -0.31215 -0.00031 0.02503 0.03853 0.04216 0.05874 0.06102 0.07411 0.08058 0.08979 0.09581 0.10356 0.10952 0.11013 0.11554 0.12196 0.12604 0.13259 0.13438 0.13919 0.14214 0.14970 0.15263 0.15595 0.16296 0.16835 0.17417 0.18041 0.18062 0.18712 0.19065 0.19349 0.19556 0.20365 0.20677 0.20972 0.21598 0.21982 0.22170 0.22678 0.23079 0.23477 0.23964 0.24356 0.24670 0.25057 0.25311 0.25584 0.26221 0.26598 0.26849 0.27175 0.27302 0.27667 0.27982 0.28353 0.28621 0.28834 0.28892 0.29209 0.29829 0.30168 0.30229 0.30386 0.31488 0.31686 0.32209 0.32549 0.34193 0.35235 0.36290 0.37865 0.41198 0.43132 0.43865 0.44115 0.45485 0.46291 0.46895 0.47416 0.47862 0.49091 0.49413 0.51021 0.51635 0.52805 0.53354 0.54234 0.54544 0.55900 0.56604 0.57267 0.57505 0.58525 0.58661 0.59178 0.60302 0.61098 0.61909 0.62368 0.63099 0.64067 0.64375 0.65410 0.65903 0.66584 0.67015 0.67217 0.68790 0.69415 0.69730 0.71105 0.74033 0.93948 0.94411 0.96266 0.96530 0.97616 0.98098 0.99254 0.99372 0.99853 1.00257 1.00848 1.02415 1.02606 1.03307 1.04204 1.04640 1.04891 1.05470 1.06091 1.06199 1.07033 1.07262 1.07899 1.08043 1.08403 1.09183 1.09304 1.09677 1.10314 1.10911 1.11646 1.12340 1.12939 1.13238 1.13678 1.14200 1.14978 1.15497 1.17281 1.18176 1.19448 1.21928 1.23685 1.24754 1.26184 1.27110 1.28044 1.28694 1.29479 1.30165 1.30860 1.31578 1.32178 1.32776 1.33502 1.34143 1.34596 1.35625 1.36096 1.37406 1.37897 1.38371 1.38905 1.40598 1.41060 1.41375 1.42249 1.43023 1.44342 1.44887 1.46870 1.47172 1.48259 1.48584 1.49345 1.51020 1.51097 1.51583 1.53044 1.54735 1.54935 1.55607 1.56258 1.57835 1.59405 1.60196 1.61289 1.62589 1.63606 1.64961 1.65769 1.66422 1.68040 1.68928 1.69622 1.70726 1.71007 1.73124 1.74968 1.75362 1.76110 1.76667 1.77877 1.78046 1.78971 1.79630 1.81009 1.81490 1.82813 1.84300 1.86852 1.87540 2.02085 2.03563 2.04402 2.04796 2.05359 2.05759 2.16370 2.18274 2.24419 2.25854 2.26930 2.27651 2.27905 2.30747 2.32018 2.33162 2.35005 2.35814 2.37816 2.38255 2.39886 2.40754 2.41309 2.41719 2.43620 2.45509 2.48364 2.49559 2.54243 2.55410 2.57855 2.58475 2.59081 2.61305 2.67423 2.67768 2.68163 2.68916 2.69855 2.71592 2.72930 2.74710 2.74890 2.75481 2.76787 2.77912 2.79568 2.80431 2.81405 2.83155 2.84430 2.84657 2.87508 2.89058 2.90714 2.91784 3.06923 3.07224 3.07865 3.08301 3.08813 3.09421 3.10035 3.10197 3.10518 3.11173 3.11741 3.11981 3.12850 3.13113 3.13520 3.14227 3.14375 3.14962 3.15740 3.16222 3.17086 3.17235 3.17599 3.18021 3.18398 3.18497 3.19739 3.20587 3.30075 3.30578 3.30765 3.31820 3.32071 3.32897 3.33382 3.34115 3.34738 3.35774 3.36313 3.36669 3.38490 3.40616 3.68509 3.69446 3.69730 3.70139 3.71712 3.72533 3.73419 3.74285 3.75004 3.75472 3.76860 3.76988 3.78430 3.82886 3.90630 3.91049 3.91899 3.91960 3.92632 3.93311 3.93396 3.94223 3.94626 3.95155 3.95964 3.98983 3.99745 4.03682 5.00763 5.01599 5.02438 5.02806 5.03639 5.03977 5.04531 5.05094 5.06006 5.07282 5.07501 5.07596 5.09666 5.13583 5.36672 5.38017 5.40149 5.43320 5.43681 5.44700 5.45253 5.45991 5.47569 5.48127 5.49350 5.52025 5.52365 5.56781 5.65303 5.66204 5.67123 5.67328 5.67599 5.67910 5.70102 5.71990 5.74298 5.74854 5.75171 5.77343 5.77455 5.79373 49.87850 49.89835 49.90732 49.91213 49.91841 49.92322 49.92948 49.93264 49.93694 49.95325 49.95858 49.96377 49.97065 49.99212 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 -0.852309 0.338760 0.436151 -0.826003 0.422171 -0.732132 0.387149 0.405412 0.363507 -0.748804 0.418079 -0.831641 0.376309 -0.787898 0.422146 0.350273 -0.753921 0.395919 0.361071 -0.742481 0.383953 0.375897 -0.736502 0.373298 0.363030 -0.742074 0.316550 0.413108 -0.778296 0.349134 0.408712 -0.792643 0.386039 0.406295 -0.735847 0.406473 0.337318 -0.737166 0.358604 0.396138 0.388591 0.457634 -0.00000 -1.0612 -0.1507 -0.7004 1.2804 -81.1880 -102.8511 -98.1700 -0.7704 -9.8352 -8.3330 12.8817 -8.7814 -4.1003 -0.7704 -9.8352 -8.3330 -95.0855 -0.6640 -6.6754 -15.9752 9.9409 27.5787 58.8683 -3.9217 -40.4571 74.8395 -2863.8761 -1846.3257 -1434.4680 5.5681 170.6313 -77.7654 -54.5572 -118.9966 -93.2083 -767.7213 -776.3222 -421.7446 27.8332 -149.9075 77.1629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7451572 RMSD=3.056e-09 Dipole=-0.3542239,-0.1814844,-0.3088134 Quadrupole=-11.6527204,-1.1986769,12.8513973,2.7134311,-1.9690742,-1.25258 PG=C01 [X(H28O14)] 0 -1.8308017887 -0.3255275525 0.7867749424 0 0.1003477103 -3.3121276572 -2.7916587943 0 2.5950572258 0.4697711144 0.7885751164 0 -0.077548337 1.4693619963 -0.3559670505 0 -0.7095789674 0.844277825 0.0690292479 0 0.453503425 -0.0377024535 3.7520319878 0 0.2624371639 -0.8422892165 3.2255119028 0 0.0955844737 2.1663885666 0.3133369267 0 -0.2886818152 0.562218874 3.5399073489 0 0.055937684 -2.5728741795 -2.1724161548 0 0.6297302683 -1.8646031922 -2.5548707009 0 2.3392535664 0.157451337 -0.1023920809 0 1.4715447298 0.5991850231 -0.2461122687 0 -0.2020205521 -2.158390851 2.0951465269 0 0.4813952427 -2.3714539061 1.4082262016 0 -0.5480548317 -3.0012860152 2.4123275042 0 1.6340282466 -2.5136534911 0.1582599531 0 1.927895175 -1.578381794 0.0682371766 0 1.0904366747 -2.6689017143 -0.6400529906 0 0.4753558377 3.1448483128 1.8093103426 0 1.2434716279 2.6064036686 2.0847602961 0 -0.2842862809 2.7346310692 2.2662317842 0 -1.6573555709 1.5966252444 2.7999532339 0 -1.9156103377 0.9987981993 2.070009251 0 -2.463262784 1.7798170611 3.2978451832 0 -2.6994797241 0.5675495795 -3.5196079926 0 -2.7115737536 0.1774274354 -4.4022584271 0 -1.8017603549 0.9561307973 -3.4247408202 0 2.4865572436 1.2486211063 2.4800348177 0 3.2252488735 1.4039072827 3.0811007965 0 1.8169914122 0.7336961953 2.9956838768 0 -2.4614491672 -1.4736544356 -1.6228846114 0 -1.6004183195 -1.8842343909 -1.8473530774 0 -2.5813205116 -0.7668984813 -2.2927965931 0 -0.1565781783 1.5305295754 -3.0449430397 0 -0.1521193674 1.6348707929 -2.0626142278 0 0.0985289973 2.3883337561 -3.4069530774 0 1.7056088247 -0.5453140517 -2.9612694716 0 2.1562607607 -0.377912849 -2.1191435192 0 -1.3030055446 -1.0199084795 1.2363620121 0 1.1022674332 0.2204091974 -3.0702620496 0 -2.1306099124 -0.7281650029 -0.0631475782 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:-1.8308,-.3255,.7868;.1003,-3.3121,-2.7917;2.5951,.4698,.7886;-.0775,1.4694,-.356;-.7096,.8443,.069;.4535,-.0377,3.752;.2624,-.8423,3.2255;.0956,2.1664,.3133;-.2887,.5622,3.5399;.0559,-2.5729,-2.1724;.6297,-1.8646,-2.5549;2.3393,.1575,-.1024;1.4715,.5992,-.2461;-.202,-2.1584,2.0951;.4814,-2.3715,1.4082;-.5481,-3.0013,2.4123;1.634,-2.5137,.1583;1.9279,-1.5784,.0682;1.0904,-2.6689,-.6401;.4754,3.1448,1.8093;1.2435,2.6064,2.0848;-.2843,2.7346,2.2662;-1.6574,1.5966,2.8;-1.9156,.9988,2.07;-2.4633,1.7798,3.2978;-2.6995,.5675,-3.5196;-2.7116,.1774,-4.4023;-1.8018,.9561,-3.4247;2.4866,1.2486,2.48;3.2252,1.4039,3.0811;1.817,.7337,2.9957;-2.4614,-1.4737,-1.6229;-1.6004,-1.8842,-1.8474;-2.5813,-.7669,-2.2928;-.1566,1.5305,-3.0449;-.1521,1.6349,-2.0626;.0985,2.3883,-3.407;1.7056,-.5453,-2.9613;2.1563,-.3779,-2.1191;-1.303,-1.0199,1.2364;1.1023,.2204,-3.0703;-2.1306,-.7282,-.0631; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF28/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 CONF28 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 1293.0338072246 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) -0.0452521299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.045226 0.000000 4.496747 5.774462 0.000000 2.757061 5.369067 3.074407 0.000000 1.772214 5.110306 3.402737 0.985299 0.000000 3.754150 7.325740 3.691322 4.407824 3.961712 0.000000 3.255170 6.506360 3.619569 4.276250 3.708464 0.980352 0.000000 3.185083 6.297234 3.058059 0.981727 1.567147 4.100091 4.190554 0.000000 3.278104 7.433077 3.986769 4.005661 3.507664 0.977620 1.541175 3.623779 0.000000 4.167393 0.965365 4.946947 4.433619 4.157766 6.456333 5.672318 5.351743 6.525198 0.000000 4.426010 1.559372 4.526637 4.055952 4.002079 6.568534 5.881569 4.976025 6.624143 0.988513 0.000000 4.291066 4.927761 0.978162 2.761583 3.129935 4.295431 4.048159 3.040183 4.509571 4.117427 3.609131 0.000000 3.581542 4.863986 1.532843 1.780159 2.217360 4.174589 3.948666 2.159254 4.175369 3.971970 3.479838 0.984227 0.000000 2.779236 5.030249 4.054381 4.379959 3.657702 2.769892 1.795987 4.686911 3.081649 4.295396 4.732946 4.080487 3.985792 0.000000 3.149329 4.320775 3.595010 4.263410 3.681413 3.307658 2.385124 4.683978 3.707225 3.611452 3.998129 3.482667 3.541458 0.992125 0.000000 3.383422 5.253430 4.956204 5.279349 4.506162 3.403051 2.445288 5.614703 3.746636 4.644160 5.229941 4.963667 4.910140 0.964788 1.569928 0.000000 4.145838 3.419321 3.197139 4.365585 4.095871 4.520970 3.752700 4.928859 4.959168 2.815302 2.964955 2.774902 3.143196 2.692363 1.706224 3.174916 0.000000 4.026629 3.811143 2.271326 3.672941 3.581278 4.256509 3.644718 4.176211 4.641969 3.084440 2.940723 1.792051 2.246969 2.996884 2.125299 3.694556 0.984477 0.000000 4.007602 2.454266 3.762463 4.309306 4.010646 5.159390 4.354847 5.027794 5.460236 1.851363 2.127363 3.136382 3.313733 3.067961 2.157511 3.480253 0.978211 1.546689 0.000000 4.290390 7.937385 3.562453 2.793096 3.118537 3.728709 4.236535 1.827443 3.201358 6.980144 6.645639 4.006652 3.420169 5.353960 5.530867 6.259870 6.007257 5.239285 6.338564 0.000000 4.442088 7.753400 2.841140 2.999184 3.314011 3.224150 3.762609 2.156200 2.940007 6.808723 6.472461 3.461465 3.084463 4.979239 5.081095 5.896020 5.484426 4.695448 5.939434 0.977649 0.000000 3.734310 7.892623 3.950149 2.918831 2.929506 3.230754 3.743459 2.069058 2.518262 6.927262 6.725430 4.374379 3.735632 4.896703 5.233980 5.743837 5.972266 5.322312 6.287648 0.976786 1.543832 0.000000 2.788842 7.645358 4.837195 3.531546 2.987014 2.834291 3.132891 3.095269 1.868367 6.711524 6.773847 5.144678 4.479221 4.088386 4.717713 4.745692 5.891192 5.513344 6.130149 2.815462 3.153720 1.861514 0.000000 1.846001 6.803233 4.718905 3.079815 2.341433 3.084839 3.077122 2.914459 2.235643 5.885747 6.005609 4.850882 4.122733 3.592334 4.188340 4.241234 5.347152 5.041972 5.461939 3.223386 3.544631 2.390154 0.978218 0.000000 3.337358 8.341586 5.796487 4.374741 3.791555 3.466582 3.782871 3.950244 2.503985 7.430750 7.556632 6.103921 5.425517 4.697785 5.429063 5.226003 6.714066 6.402354 6.922927 3.565743 3.986816 2.593036 0.964853 1.554829 0.000000 4.482981 4.839508 6.826575 4.206711 4.112736 7.948860 7.500483 5.006010 7.459808 4.389705 4.234351 6.101998 5.302284 6.722613 6.560431 7.249350 6.465278 6.236205 5.755860 6.717099 7.149317 6.633652 6.487054 5.660764 6.928424 0.000000 5.287229 4.762135 7.429034 4.997965 4.944197 8.749654 8.250300 5.837203 8.312428 4.493938 4.329786 6.633258 5.911845 7.346440 7.103068 7.824552 6.850146 6.677789 6.058965 7.585888 7.976448 7.543194 7.416020 6.572553 7.868984 0.965098 0.000000 4.402313 4.715595 6.109057 3.557202 3.662213 7.588148 7.191737 4.363240 7.137990 4.180100 3.824312 5.368788 4.576638 6.536709 6.296284 7.162701 6.056562 5.703944 5.409265 6.113185 6.507798 6.152476 6.259225 5.496095 6.805087 0.982800 1.545859 0.000000 4.897414 7.367848 1.865319 3.829657 4.023895 2.721381 3.142348 3.354643 3.049005 6.492845 6.204051 2.807361 2.980586 4.357100 4.274856 5.222563 4.502461 3.757767 5.199143 2.844377 1.882838 3.151430 4.170787 4.428274 5.044968 7.959557 8.691029 7.303533 0.000000 5.815370 8.154465 2.554491 4.767199 4.986846 3.195459 3.720821 4.246963 3.642342 7.311550 7.013134 3.531751 3.846219 5.040660 4.957882 5.838733 5.140259 4.433342 5.915419 3.494315 2.523120 3.840791 4.894488 5.254984 5.705037 8.909055 9.630721 8.233912 0.964914 0.000000 4.394045 7.266973 2.355074 3.919700 3.867957 1.739603 2.225576 3.494400 2.181615 6.383101 6.242548 3.194196 3.262923 3.640267 3.734407 4.459130 4.316217 3.732017 5.032309 3.003518 2.160032 2.991857 3.585254 3.854798 4.416588 7.929385 8.691771 7.373377 0.989626 1.561944 0.000000 2.742694 3.362859 5.929612 3.993671 3.362206 6.280815 5.596886 4.851524 5.959876 2.801340 3.252204 5.293312 4.654096 4.404275 4.319029 4.719923 4.585522 4.705019 3.874334 6.460291 6.642284 6.129839 5.443774 4.477547 5.899039 2.796557 3.242461 3.096083 6.980509 7.921261 6.671479 0.000000 3.069409 2.413130 5.485570 3.973660 3.451216 6.243508 5.503621 4.894135 6.060393 1.823021 2.339771 4.768059 4.262429 4.192133 3.894885 4.527709 3.857499 4.026416 3.051881 6.555280 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5.207426 4.563538 3.718328 2.752996 4.206769 3.734917 4.470514 3.774295 5.629715 6.566373 5.203561 1.760110 2.191116 2.275077 4.229611 3.673722 5.085534 4.811353 4.767290 1.568046 4.515975 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:.2259,-.6408,-1.9021;-3.3911,2.6351,-.6215;1.4611,1.0493,2.0777;-.0163,-1.3046,.7629;.0884,-1.0828,-.1914;3.6299,.5587,-.8688;2.8997,1.095,-1.2434;.819,-1.749,1.0245;3.3948,-.3586,-1.1119;-2.6445,2.0354,-.4999;-2.7034,1.7157,.4336;.4873,1.1088,2.0074;.2499,.263,1.5635;1.4156,1.8708,-1.8923;.8797,2.3629,-1.2178;1.4353,2.4205,-2.685;-.0596,3.003,.0547;.1442,2.3649,.7761;-.9773,2.7836,-.2032;2.5487,-2.2579,1.3223;2.8641,-1.3738,1.5958;2.7037,-2.2829,.3583;2.6155,-2.0159,-1.4819;1.7261,-1.705,-1.7449;2.9372,-2.5624,-2.2091;-3.8311,-2.1818,-.778;-4.7576,-1.9262,-.6908;-3.4382,-2.0233,.1088;3.2128,.4629,1.8187;3.9908,.7714,2.2991;3.42,.5787,.858;-2.4645,-.1917,-2.1896;-2.5686,.5964,-1.6166;-2.959,-.9017,-1.727;-2.5563,-1.6013,1.6004;-1.6045,-1.6127,1.3361;-2.6363,-2.2154,2.341;-2.523,1.1471,2.079;-1.5831,1.31,2.2531;.612,.2596,-1.9559;-2.5892,.1719,1.9957;-.7408,-.5256,-2.0652; 0.3956158 0.2486384 0.2362883 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.65D-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= 882 876 882 882 882 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75615829764 -1070.78218911337 -0.026030815732 -1070.78229287089 -0.000103757523 -1070.78231112938 -0.000018258489 -1070.78232079845 -0.000009669070 -1070.78232088055 -0.000000082097 -1070.78232089601 -0.000000015466 -1070.78232089660 -0.000000000585 -1070.78232090 8 1.066992752352e+03 -5.117352993862e+03 1.686575565353e+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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1.93119 1.94128 1.94686 1.95829 1.99458 2.01475 2.02334 2.04753 2.07382 2.09077 2.09939 2.14236 2.15774 2.16156 2.18518 2.19128 2.20945 2.23338 2.24030 2.24643 2.26081 2.27759 2.28840 2.29384 2.30087 2.31277 2.31916 2.35522 2.36145 2.37152 2.38808 2.44668 2.70777 2.71744 2.73159 2.73544 2.73782 2.75394 2.76360 2.76615 2.77762 2.79436 2.80090 2.80586 2.82266 2.82957 2.84879 2.86092 2.87261 2.88139 2.90373 2.92312 2.92919 2.95267 2.96629 2.98798 3.01750 3.03420 3.05270 3.10866 3.11257 3.12669 3.13949 3.16260 3.16852 3.17984 3.18297 3.19098 3.21469 3.21749 3.22397 3.24222 3.24667 3.24984 3.26628 3.27043 3.27826 3.29828 3.30030 3.30897 3.31651 3.32315 3.33200 3.33843 3.34528 3.34779 3.36159 3.36663 3.37434 3.38341 3.39242 3.40219 3.40724 3.41099 3.41406 3.42743 3.42988 3.44161 3.44408 3.45060 3.45836 3.46321 3.46832 3.47579 3.48000 3.48923 3.49182 3.50040 3.51091 3.52181 3.52891 3.53178 3.53974 3.54662 3.55096 3.56050 3.56646 3.57597 3.58449 3.59092 3.59319 3.60372 3.61388 3.61726 3.62088 3.62900 3.64853 3.67345 3.68925 3.72096 3.78732 3.80715 3.81160 3.82240 3.84429 3.87547 3.91011 3.92936 3.94433 3.97018 3.98835 4.00284 4.01384 4.02336 4.03626 4.04605 4.05144 4.06644 4.07683 4.07747 4.11492 4.12779 4.14582 4.14958 4.15349 4.16278 4.16706 4.17530 4.18428 4.18997 4.20133 4.20564 4.21194 4.21580 4.23873 4.24138 4.26460 4.27038 4.27394 4.28663 4.30530 4.31323 4.33171 4.33777 4.34726 4.35379 4.35621 4.36792 4.37142 4.37596 4.41073 4.41717 4.43385 4.43801 4.46209 4.47422 4.63644 4.64345 4.64820 4.65119 4.65891 4.66865 4.72081 4.73147 4.75229 4.76918 4.77287 4.79046 4.79885 4.82108 4.84857 4.85833 4.86922 4.87249 4.88026 4.88358 4.89531 4.90022 4.90995 4.92621 4.94068 4.94362 4.96695 4.99218 5.03118 5.04164 5.04944 5.05353 5.05656 5.05966 5.06780 5.09439 5.11826 5.14407 5.15964 5.17017 5.18314 5.18738 5.19485 5.20119 5.20961 5.21849 5.23413 5.24050 5.24230 5.24970 5.25918 5.26484 5.26794 5.27720 5.28091 5.29224 5.29493 5.30276 5.31110 5.31799 5.32297 5.32970 5.33486 5.34073 5.34579 5.35836 5.36130 5.36567 5.37518 5.38081 5.38411 5.39357 5.39734 5.40667 5.41285 5.41966 5.42454 5.42825 5.43321 5.43582 5.43793 5.44868 5.45087 5.45313 5.46160 5.46916 5.47461 5.48531 5.50136 5.50744 5.51560 5.53440 5.54057 5.55428 5.56065 5.57311 5.57392 5.57955 5.58371 5.58496 5.59304 5.59370 5.59693 5.59814 5.59932 5.60181 5.60782 5.60946 5.62195 5.62316 5.63343 5.64818 5.65216 5.67358 5.67764 5.68925 5.70156 5.71002 5.71662 5.72113 5.74032 5.75175 5.76541 5.77111 5.77923 5.79161 5.80105 5.82505 5.84413 5.85934 5.86571 5.89032 5.92543 5.93625 5.94618 5.95903 5.96683 5.99565 6.01184 6.04367 6.93890 6.94828 6.95890 6.96390 6.96595 6.98434 6.98865 6.99405 7.00498 7.00530 7.01100 7.01369 7.01828 7.02832 7.03287 7.03718 7.04316 7.05825 7.07764 7.07984 7.08332 7.10872 7.11601 7.12227 7.15075 7.15243 7.16839 7.19493 14.36432 14.37157 14.37471 14.38049 14.38304 14.38476 14.38606 14.38852 14.39179 14.39237 14.39660 14.39837 14.40083 14.40808 14.41036 14.41379 14.41849 14.42063 14.42284 14.42736 14.42942 14.43362 14.44191 14.44341 14.44764 14.45083 14.45752 14.46175 14.46662 14.47065 14.47353 14.47872 14.48555 14.49321 14.50112 14.50383 14.50873 14.51819 14.53204 14.53768 14.57700 14.59441 14.67174 14.67316 14.67860 14.67884 14.67975 14.68276 14.68805 14.69205 14.69847 14.70782 14.71462 14.72002 14.72629 14.73345 15.05504 15.05557 15.05733 15.06540 15.06996 15.07423 15.07934 15.08104 15.08248 15.08552 15.08720 15.08881 15.12089 15.14724 50.00700 50.02540 50.02891 50.04174 50.04459 50.04595 50.05104 50.06403 50.07212 50.07756 50.09499 50.09872 50.11594 50.15343 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 -0.909556 0.300445 0.415022 -0.898369 0.487271 -0.836092 0.433359 0.435410 0.396731 -0.786763 0.492940 -0.914173 0.486848 -0.804900 0.501675 0.305914 -0.892922 0.467512 0.414865 -0.829522 0.407557 0.395564 -0.679610 0.375121 0.320468 -0.793744 0.293413 0.488726 -0.765139 0.309224 0.471302 -0.872572 0.438386 0.444053 -0.790019 0.486216 0.293948 -0.779900 0.347532 0.430926 0.433299 0.479552 -0.00000 -1.0207 -0.1628 -0.6920 1.2439 -80.6133 -101.2743 -96.8752 -0.7833 -9.4555 -8.0870 12.3076 -8.3534 -3.9543 -0.7833 -9.4555 -8.0870 -91.8145 -0.4153 -6.5739 -15.3400 9.7702 27.1420 56.9590 -4.0839 -39.6038 72.3211 -2852.2384 -1822.5869 -1422.0194 5.3560 164.5118 -78.0603 -54.5561 -112.8762 -90.6024 -759.4735 -765.9922 -416.3703 29.6338 -144.5488 75.4890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7823209 RMSD=6.476e-09 Dipole=-0.350318,-0.1721437,-0.295222 Quadrupole=-11.2500493,-1.0521718,12.3022212,2.598494,-1.9109431,-1.2124583 PG=C01 [X(H28O14)] 0 -1.8308017887 -0.3255275525 0.7867749424 0 0.1003477103 -3.3121276572 -2.7916587943 0 2.5950572258 0.4697711144 0.7885751164 0 -0.077548337 1.4693619963 -0.3559670505 0 -0.7095789674 0.844277825 0.0690292479 0 0.453503425 -0.0377024535 3.7520319878 0 0.2624371639 -0.8422892165 3.2255119028 0 0.0955844737 2.1663885666 0.3133369267 0 -0.2886818152 0.562218874 3.5399073489 0 0.055937684 -2.5728741795 -2.1724161548 0 0.6297302683 -1.8646031922 -2.5548707009 0 2.3392535664 0.157451337 -0.1023920809 0 1.4715447298 0.5991850231 -0.2461122687 0 -0.2020205521 -2.158390851 2.0951465269 0 0.4813952427 -2.3714539061 1.4082262016 0 -0.5480548317 -3.0012860152 2.4123275042 0 1.6340282466 -2.5136534911 0.1582599531 0 1.927895175 -1.578381794 0.0682371766 0 1.0904366747 -2.6689017143 -0.6400529906 0 0.4753558377 3.1448483128 1.8093103426 0 1.2434716279 2.6064036686 2.0847602961 0 -0.2842862809 2.7346310692 2.2662317842 0 -1.6573555709 1.5966252444 2.7999532339 0 -1.9156103377 0.9987981993 2.070009251 0 -2.463262784 1.7798170611 3.2978451832 0 -2.6994797241 0.5675495795 -3.5196079926 0 -2.7115737536 0.1774274354 -4.4022584271 0 -1.8017603549 0.9561307973 -3.4247408202 0 2.4865572436 1.2486211063 2.4800348177 0 3.2252488735 1.4039072827 3.0811007965 0 1.8169914122 0.7336961953 2.9956838768 0 -2.4614491672 -1.4736544356 -1.6228846114 0 -1.6004183195 -1.8842343909 -1.8473530774 0 -2.5813205116 -0.7668984813 -2.2927965931 0 -0.1565781783 1.5305295754 -3.0449430397 0 -0.1521193674 1.6348707929 -2.0626142278 0 0.0985289973 2.3883337561 -3.4069530774 0 1.7056088247 -0.5453140517 -2.9612694716 0 2.1562607607 -0.377912849 -2.1191435192 0 -1.3030055446 -1.0199084795 1.2363620121 0 1.1022674332 0.2204091974 -3.0702620496 0 -2.1306099124 -0.7281650029 -0.0631475782