Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF354 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:.4693,-1.1668,3.3607;1.0958,2.1354,-.2993;2.3201,-.6593,-1.9757;-1.3916,2.1046,-2.5993;-1.7538,2.3368,-3.46;-3.436,1.5083,.5798;-2.9982,2.3328,.2838;-1.8215,1.257,-2.3408;-3.3551,.921,-.1889;.9659,2.0628,.6867;1.1872,2.9268,1.0483;2.5758,-.066,-2.7172;3.5077,.1193,-2.5678;2.109,-4.1051,.2954;1.3013,-4.0079,.8383;2.8294,-3.9844,.9224;-.162,-3.456,1.7453;-.8589,-4.0812,1.9684;-.5574,-2.8418,1.089;1.7614,-1.514,-.6023;2.0465,-1.0173,.2057;1.966,-2.4532,-.4037;-.9126,-1.4939,-.0368;-.9755,-.779,.6409;.0219,-1.4543,-.3468;-2.5903,-.1251,-1.6716;-3.0605,-.7084,-2.2752;-1.9688,-.6972,-1.1648;1.2967,2.227,-1.9281;.3827,2.1574,-2.2627;1.7499,1.4094,-2.2302;-1.1476,.5655,1.7432;-.4754,1.1654,1.3666;-2.0141,.9076,1.4254;2.419,-.1247,1.6059;1.8039,-.5118,2.2606;1.9868,.7092,1.3355;-1.9168,3.6428,-.3565;-1.7612,3.1976,-1.2135;.2732,-2.0157,2.929;-1.1228,3.4382,.1496;-.1934,-.5642,2.9873; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520708/Gau-1932340.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520708/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF354/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 CONF354 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 8 10 10 10 12 12 14 14 14 15 17 17 17 19 20 20 20 21 23 23 23 24 26 26 29 29 32 32 32 35 35 38 38 36 40 42 10 29 12 20 5 8 30 39 7 9 34 38 26 11 33 37 13 31 15 16 22 17 18 19 40 23 21 22 25 35 24 25 28 32 27 28 30 31 33 34 42 36 37 39 41 1.8494 0.9724 0.9704 0.9972 1.6437 0.9835 1.7114 0.9622 0.985 1.8067 1.8032 0.9794 0.9708 1.76 1.8153 1.7173 0.9624 1.829 1.8153 0.9618 1.7596 0.9781 0.9627 1.7995 1.8078 0.9624 0.982 1.9144 1.7917 0.9904 0.9815 1.7592 1.7018 0.9871 0.9854 1.7387 1.7471 0.9622 0.985 0.9758 0.9824 0.9764 0.9843 1.9325 0.9782 0.9773 0.9782 0.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 40 5 5 5 8 8 30 7 7 9 2 2 2 11 11 33 3 3 13 15 15 16 15 15 15 18 18 19 3 3 3 21 21 22 19 19 19 24 24 25 8 8 27 2 2 30 24 24 24 33 33 34 21 21 36 7 7 39 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 42 40 42 42 8 30 39 30 39 39 9 34 34 11 33 37 33 37 37 13 31 31 16 22 22 18 19 40 19 40 40 21 22 25 22 25 25 24 25 28 25 28 28 27 28 28 30 31 31 33 34 42 34 42 42 36 37 37 39 41 41 32 100.9959 92.5259 103.5107 106.1468 121.9588 117.6479 113.8786 103.3231 92.3174 103.4526 94.0966 96.1187 106.0306 120.3965 109.5359 118.8193 113.9451 86.8169 104.5366 100.0826 104.4913 104.1162 93.3686 101.3858 120.2702 100.4638 110.85 105.6411 120.6592 91.9592 108.0738 124.9071 114.9885 104.7645 98.5739 102.0727 97.2412 92.2882 150.7889 104.3204 94.2945 110.705 117.5318 112.6674 106.196 102.7915 108.3461 105.4993 99.3012 98.6546 84.7006 105.55 105.5143 147.7427 101.853 97.0655 104.1672 94.3182 98.7639 103.4326 161.4212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 6 4 14 17 20 14 23 20 23 4 12 10 6 1 10 4 1 10 12 6 4 14 17 20 14 23 20 23 4 12 10 6 1 10 4 1 2 3 7 8 15 19 21 22 24 25 28 30 31 33 34 36 37 39 40 2 3 7 8 15 19 21 22 24 25 28 30 31 33 34 36 37 39 40 29 20 38 26 17 23 35 20 32 23 26 29 29 32 32 35 35 38 17 29 20 38 26 17 23 35 20 32 23 26 29 29 32 32 35 35 38 17 6 2 3 3 2 1 2 1 4 1 2 1 1 4 28 4 3 1 3 6 2 3 3 2 1 2 1 4 1 2 1 1 4 28 4 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.537 168.6641 181.3427 167.7545 169.9775 177.5878 167.2209 175.7166 170.3687 174.605 173.379 178.3833 183.8056 171.9833 172.7758 174.0294 169.1439 169.6855 180.9709 178.5799 180.4812 172.117 180.0427 169.9771 176.4347 183.2832 178.3952 185.0597 189.2611 187.2146 179.0926 171.2165 174.0234 179.8445 188.465 181.4896 186.7836 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 36 36 36 42 42 42 40 40 42 42 36 40 5 5 30 30 39 39 5 5 8 8 39 39 5 5 8 8 30 30 7 7 7 9 9 9 9 9 34 34 11 11 33 33 37 37 2 2 2 11 11 11 37 37 37 2 2 11 11 33 33 13 13 13 31 31 31 3 3 13 13 16 16 16 22 22 22 15 15 15 16 16 16 15 15 15 18 18 18 40 40 40 3 3 3 21 21 21 22 22 22 3 3 22 22 25 25 19 19 24 24 25 25 19 19 19 25 25 25 28 28 28 24 33 34 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 17 17 17 17 17 17 35 35 35 35 42 42 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 32 32 32 32 32 32 38 38 38 38 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 42 42 42 15 18 19 15 18 19 21 37 21 37 32 32 27 28 27 28 27 28 2 31 2 31 2 31 7 41 7 41 7 41 24 33 42 24 33 42 39 41 39 41 30 31 30 31 30 31 24 34 42 24 34 42 24 34 42 21 36 21 36 21 36 21 22 25 21 22 25 2 30 2 30 18 19 40 18 19 40 3 21 25 3 21 25 24 25 28 24 25 28 24 25 28 19 24 28 19 24 28 19 24 28 36 37 36 37 36 37 8 27 8 27 8 27 33 34 42 33 34 42 33 34 42 1 1 1 29.5128 -178.3698 -70.9228 122.8691 -85.0135 22.4335 22.0082 121.1022 -81.7834 17.3106 30.08 -71.8642 18.7533 144.5528 -121.5376 4.262 142.2545 -91.9459 164.5699 -83.1401 -63.3533 48.9366 40.8321 153.122 108.163 -152.9901 -8.174 90.6729 -122.7163 -23.8694 -114.2847 -13.8124 158.4515 -10.64 89.8323 -97.9038 1.8756 -101.8609 97.9117 -5.8248 -111.7013 137.1401 27.0713 -84.0873 124.6808 13.5222 42.4395 -59.1001 128.0891 179.2091 77.6696 -95.1412 -66.5906 -168.1301 19.0591 -37.2376 -139.6728 -157.3268 100.238 82.9854 -19.4498 50.973 -73.4245 158.2493 -55.7464 179.8561 51.5299 23.8322 -85.5034 -83.9518 166.7126 -114.7379 130.697 36.1941 144.613 30.0478 -64.455 -158.8478 74.5652 -25.2789 96.9615 -29.6255 -129.4696 -127.8347 -23.5897 119.7567 104.587 -151.1681 -7.8216 -17.3011 86.9439 -129.7097 166.1262 -97.3111 4.1441 -79.2602 17.3025 118.7576 26.9368 123.4995 -135.0454 160.9432 55.1962 -62.4592 -168.2063 41.9781 -63.769 178.2787 -47.8577 71.8569 -154.2795 -33.845 100.0187 123.7985 -129.1459 18.6485 28.6922 135.7478 -76.4577 -83.1791 23.8766 171.671 47.3589 -50.8457 145.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1288.3336586272 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= 1.10D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00219 0.00253 0.00278 0.00288 0.00298 0.00322 0.00372 0.00389 0.00435 0.00491 0.00553 0.00609 0.00643 0.00739 0.00809 0.00861 0.01019 0.01096 0.01162 0.01386 0.01437 0.01691 0.01777 0.01874 0.01955 0.02091 0.02147 0.02548 0.02723 0.02829 0.03046 0.03227 0.03280 0.03583 0.03611 0.03832 0.03850 0.04007 0.04083 0.04139 0.04322 0.04587 0.04645 0.04692 0.04772 0.04930 0.05048 0.05165 0.05225 0.05297 0.05354 0.05474 0.05538 0.05617 0.05675 0.05868 0.05882 0.06038 0.06076 0.06114 0.06255 0.06298 0.06373 0.06397 0.06420 0.06506 0.06606 0.06827 0.06834 0.06943 0.06979 0.06994 0.07067 0.07120 0.07488 0.07527 0.07637 0.07735 0.07882 0.08287 0.08486 0.08505 0.08782 0.09496 0.09743 0.10119 0.10315 0.11033 0.11938 0.12255 0.14617 0.39166 0.40064 0.41197 0.42293 0.44395 0.45007 0.45369 0.46754 0.48536 0.48640 0.49169 0.49562 0.49810 0.49849 0.50390 0.50752 0.50893 0.51288 0.51489 0.52718 0.53994 0.54569 0.54978 0.55006 0.55009 0.55055 0.55075 0.59146 -2.06747060e-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 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 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 3.51097 1.84547 1.84471 1.87890 3.21080 1.86231 3.28294 1.82326 1.86005 3.43147 3.47357 1.85378 1.84568 3.44673 3.48168 3.34325 1.82463 3.49805 3.54261 1.82342 3.39667 1.85442 1.82365 3.42956 3.42405 1.82419 1.86064 3.56475 3.40710 1.86527 1.85526 3.40268 3.32794 1.86004 1.85994 3.32164 3.41409 1.82352 1.86485 1.84959 1.85587 1.84547 1.85621 3.50964 1.85275 1.84849 1.84992 1.83946 1.79794 1.56382 1.81565 1.85868 2.11051 2.15846 2.02525 1.81184 1.46950 1.80864 1.56100 1.69446 1.85875 2.15517 1.78520 2.23674 1.84069 1.36686 1.83869 1.73402 1.93023 1.83749 1.64796 1.93274 2.09024 1.75139 1.99182 1.85175 2.07243 1.57465 1.91361 2.19208 2.01974 1.84671 1.66109 1.75147 1.72459 1.62991 2.51503 1.82886 1.68466 1.98464 2.08199 1.93510 1.85725 1.81723 1.98117 1.84650 1.74590 1.68379 1.40192 1.84028 1.91779 2.52311 1.77535 1.75052 1.82630 1.62834 1.76018 1.80810 2.85101 3.03503 2.99049 2.92088 3.11257 2.92473 2.95097 3.05427 3.00307 3.08122 2.97085 3.02413 3.05583 3.10701 3.11471 2.99066 3.01500 3.06120 2.92309 2.96263 3.12928 3.04627 3.17817 2.96358 3.06555 2.93679 3.03632 3.27595 3.07747 3.22231 3.30884 3.28005 3.14929 3.00338 2.99275 3.13746 3.18554 3.19428 3.26977 0.52280 -3.07464 -1.21582 2.10530 -1.49213 0.36668 0.30091 2.09116 -1.51023 0.28001 0.22264 -1.58063 0.28927 2.48084 -2.18021 0.01136 2.58477 -1.50684 2.78298 -1.41888 -1.15540 0.92593 0.60846 2.68978 1.85596 -2.67036 -0.24375 1.51311 -2.25691 -0.50004 -1.94600 -0.19102 3.04618 -0.14018 1.61480 -1.43119 0.20850 -1.60493 1.88763 0.07420 -2.23480 2.06464 0.61199 -1.37175 2.09015 0.10641 0.53418 -1.18649 1.95698 -2.87140 1.69112 -1.44859 -1.14476 -2.86543 0.27804 -0.58984 -2.40731 -2.53118 1.93453 1.54344 -0.27403 1.04706 -1.22378 2.86389 -0.93101 3.08133 0.88582 0.41445 -1.55596 -1.50834 2.80444 -1.73372 2.56433 0.94484 2.61749 0.63236 -0.98714 -2.79495 1.14195 -0.53845 1.62178 -0.72451 -2.40490 -2.24927 -0.42052 2.02977 1.81005 -2.64438 -0.19409 -0.26514 1.56361 -2.26928 2.84765 -1.71750 0.12159 -1.43701 0.28102 2.12011 0.42036 2.13839 -2.30570 2.84909 0.98715 -0.97290 -2.83483 0.79243 -1.06950 -3.07691 -0.71927 1.29645 -2.62910 -0.58099 1.77665 2.21784 -2.20401 0.31782 0.52440 2.38574 -1.37562 -1.50020 0.36113 2.88296 1.12899 -0.56841 2.65747 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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0.00023 0.00000 0.00005 0.00050 0.00027 -0.00005 0.00002 0.00055 0.00054 0.00002 -0.00007 0.00007 0.00005 0.00005 -0.00030 0.00002 0.00004 -0.00045 -0.00010 0.00006 0.00005 -0.00053 0.00008 -0.00005 0.00004 -0.00038 0.00043 0.00000 0.00007 0.00005 0.00003 -0.00001 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00004 0.00052 0.00001 -0.00004 -0.00006 -0.00020 0.00054 -0.00021 0.00014 -0.00014 -0.00002 -0.00008 0.00000 -0.00007 0.00021 -0.00032 0.00015 -0.00054 -0.00015 -0.00001 0.00014 -0.00017 -0.00020 0.00015 0.00012 0.00007 -0.00007 -0.00002 -0.00011 0.00006 -0.00004 -0.00013 -0.00031 0.00048 -0.00030 0.00008 0.00025 0.00011 -0.00022 0.00033 0.00004 0.00032 -0.00047 0.00003 0.00033 0.00008 -0.00008 0.00025 -0.00002 -0.00005 -0.00008 -0.00025 -0.00007 -0.00017 0.00027 -0.00032 0.00020 -0.00006 -0.00022 -0.00005 0.00003 -0.00006 -0.00019 -0.00007 -0.00012 0.00002 -0.00003 0.00005 -0.00001 -0.00034 0.00010 0.00003 -0.00004 0.00024 -0.00029 -0.00039 -0.00017 0.00038 -0.00024 0.00006 -0.00057 -0.00014 -0.00029 0.00016 -0.00015 0.00026 0.00033 0.00001 0.00007 -0.00019 -0.00027 0.00014 -0.00012 0.00004 0.00020 0.00015 -0.00008 0.00025 -0.00015 -0.00032 0.00020 0.00046 0.00031 0.00023 0.00050 0.00035 0.00001 0.00021 0.00002 0.00022 -0.00062 -0.00115 -0.00086 -0.00034 -0.00032 0.00020 -0.00016 0.00036 0.00031 0.00060 -0.00036 -0.00007 -0.00023 0.00006 0.00008 0.00002 -0.00037 -0.00044 -0.00013 -0.00019 -0.00001 -0.00010 0.00092 -0.00002 -0.00012 0.00091 0.00042 0.00043 0.00041 0.00041 -0.00058 -0.00060 0.00039 0.00037 0.00013 0.00011 -0.00042 -0.00027 -0.00070 0.00075 0.00091 0.00047 -0.00001 0.00015 -0.00029 -0.00022 0.00014 0.00015 0.00051 0.00002 0.00039 -0.00026 0.00062 -0.00002 -0.00014 0.00074 0.00009 -0.00007 0.00001 -0.00004 0.00004 -0.00053 -0.00042 -0.00035 -0.00069 -0.00057 -0.00050 -0.00027 0.00065 0.00057 -0.00007 0.00084 0.00076 0.00033 0.00036 -0.00074 0.00033 0.00036 -0.00074 0.00030 0.00033 -0.00077 0.00003 0.00013 0.00026 0.00003 0.00014 0.00026 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0.00007 0.00017 -0.00002 0.00006 0.00004 -0.00000 0.00010 -0.00012 -0.00016 -0.00003 -0.00002 0.00007 -0.00006 0.00003 0.00001 -0.00012 -0.00001 -0.00000 -0.00000 0.00008 -0.00007 0.00029 0.00009 0.00006 -0.00016 0.00009 -0.00016 -0.00025 0.00034 -0.00001 -0.00007 0.00000 0.00024 0.00005 0.00002 0.00004 -0.00001 -0.00004 0.00015 0.00012 -0.00013 0.00026 -0.00035 -0.00004 -0.00001 0.00029 0.00018 0.00007 -0.00006 -0.00028 -0.00000 0.00005 -0.00017 -0.00002 0.00008 0.00013 -0.00012 -0.00008 -0.00014 -0.00008 -0.00001 -0.00007 -0.00001 0.00007 0.00009 0.00002 0.00004 0.00022 0.00012 -0.00029 -0.00012 -0.00016 0.00000 0.00003 0.00020 0.00029 0.00032 0.00015 0.00018 0.00013 0.00016 0.00012 0.00008 -0.00006 -0.00010 0.00007 0.00002 -0.00019 -0.00011 0.00030 -0.00019 -0.00011 0.00030 -0.00004 -0.00003 0.00000 0.00002 0.00022 0.00018 0.00001 -0.00003 0.00008 0.00004 0.00031 0.00035 0.00019 -0.00005 -0.00000 -0.00016 0.00022 0.00026 0.00010 -0.00006 -0.00001 -0.00016 -0.00010 -0.00021 -0.00016 0.00005 0.00031 -0.00007 0.00001 0.00027 -0.00011 0.00013 0.00005 0.00004 -0.00004 0.00012 0.00019 0.00018 0.00017 0.00023 0.00023 -0.00036 -0.00028 -0.00018 -0.00050 -0.00043 -0.00033 -0.00013 -0.00015 -0.00034 -0.00013 -0.00016 -0.00034 -0.00012 -0.00015 -0.00034 0.00001 0.00001 0.00012 -0.00010 -0.00010 0.00000 -0.00002 -0.00001 0.00009 -0.00001 -0.00002 -0.00028 -0.00029 -0.00015 -0.00016 0.00012 0.00030 -0.00007 0.00012 -0.00007 0.00012 0.00003 -0.00003 0.00006 0.00005 -0.00000 0.00008 0.00018 0.00012 0.00021 -0.00011 -0.00016 -0.00056 -0.00006 0.00004 0.00001 0.00002 -0.00001 0.00008 -0.00057 0.00001 0.00003 -0.00038 0.00040 -0.00001 0.00004 0.00065 0.00037 -0.00008 0.00001 0.00072 0.00056 0.00001 -0.00006 0.00005 0.00002 0.00016 -0.00033 0.00002 0.00005 -0.00050 -0.00019 0.00005 0.00003 -0.00076 0.00009 -0.00005 0.00006 -0.00051 0.00051 0.00000 0.00007 0.00005 0.00002 -0.00002 -0.00003 0.00021 0.00002 -0.00003 -0.00002 0.00003 0.00060 0.00006 -0.00000 -0.00003 -0.00017 0.00075 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0.00021 0.00010 -0.00043 -0.00054 -0.00006 -0.00017 -0.00020 -0.00021 0.00123 -0.00021 -0.00023 0.00121 0.00038 0.00040 0.00041 0.00043 -0.00036 -0.00041 0.00040 0.00034 0.00021 0.00015 -0.00011 0.00009 -0.00051 0.00070 0.00090 0.00030 0.00021 0.00042 -0.00018 -0.00028 0.00014 -0.00001 0.00041 -0.00019 0.00023 -0.00021 0.00093 -0.00009 -0.00013 0.00101 -0.00001 0.00007 0.00006 0.00001 -0.00000 -0.00042 -0.00024 -0.00016 -0.00052 -0.00034 -0.00027 -0.00062 0.00036 0.00039 -0.00058 0.00041 0.00044 0.00020 0.00020 -0.00108 0.00020 0.00020 -0.00108 0.00018 0.00018 -0.00110 0.00004 0.00015 0.00038 -0.00007 0.00003 0.00027 -0.00025 -0.00014 0.00009 0.00018 0.00025 -0.00090 -0.00084 -0.00049 -0.00042 0.00058 0.00122 -0.00044 0.00020 -0.00054 0.00010 -0.00032 -0.00047 -0.00008 -0.00013 -0.00027 0.00012 0.00036 0.00021 0.00060 0.00040 0.00047 -0.00059 3.51091 1.84551 1.84472 1.87892 3.21079 1.86239 3.28237 1.82327 1.86008 3.43109 3.47397 1.85377 1.84572 3.44738 3.48205 3.34317 1.82464 3.49877 3.54316 1.82343 3.39661 1.85447 1.82367 3.42972 3.42373 1.82421 1.86069 3.56425 3.40691 1.86532 1.85529 3.40192 3.32803 1.85998 1.86000 3.32113 3.41460 1.82353 1.86492 1.84964 1.85589 1.84546 1.85619 3.50985 1.85277 1.84846 1.84990 1.83949 1.79854 1.56388 1.81565 1.85865 2.11034 2.15921 2.02496 1.81202 1.46911 1.80863 1.56089 1.69450 1.85870 2.15522 1.78490 2.23693 1.84029 1.36684 1.83872 1.73425 1.93007 1.83742 1.64819 1.93275 2.09028 1.75131 1.99181 1.85166 2.07251 1.57462 1.91334 2.19163 2.02040 1.84648 1.66109 1.75187 1.72469 1.62966 2.51543 1.82888 1.68506 1.98407 2.08208 1.93561 1.85731 1.81721 1.98145 1.84647 1.74594 1.68360 1.40151 1.84018 1.91761 2.52344 1.77497 1.75075 1.82625 1.62800 1.76012 1.80812 2.85095 3.03491 2.99035 2.92105 3.11268 2.92475 2.95086 3.05435 3.00256 3.08108 2.97122 3.02408 3.05600 3.10673 3.11457 2.99053 3.01541 3.06100 2.92315 2.96202 3.12930 3.04611 3.17820 2.96369 3.06546 2.93709 3.03632 3.27631 3.07747 3.22211 3.30892 3.27966 3.14933 3.00362 2.99272 3.13736 3.18587 3.19426 3.26933 0.52291 -3.07431 -1.21559 2.10552 -1.49170 0.36702 0.30099 2.09146 -1.51020 0.28027 0.22224 -1.58166 0.28812 2.48037 -2.18069 0.01156 2.58465 -1.50629 2.78358 -1.41795 -1.15561 0.92604 0.60835 2.69000 1.85616 -2.67026 -0.24418 1.51258 -2.25697 -0.50021 -1.94619 -0.19123 3.04740 -0.14039 1.61457 -1.42998 0.20889 -1.60453 1.88804 0.07463 -2.23516 2.06423 0.61239 -1.37141 2.09036 0.10656 0.53406 -1.18640 1.95647 -2.87070 1.69202 -1.44829 -1.14455 -2.86502 0.27786 -0.59012 -2.40717 -2.53120 1.93494 1.54325 -0.27380 1.04685 -1.22286 2.86380 -0.93114 3.08234 0.88581 0.41452 -1.55590 -1.50833 2.80444 -1.73414 2.56410 0.94467 2.61697 0.63202 -0.98740 -2.79558 1.14231 -0.53806 1.62120 -0.72410 -2.40447 -2.24907 -0.42032 2.02869 1.81025 -2.64418 -0.19517 -0.26496 1.56379 -2.27039 2.84769 -1.71736 0.12197 -1.43708 0.28106 2.12038 0.42011 2.13825 -2.30561 2.84927 0.98741 -0.97380 -2.83566 0.79194 -1.06992 -3.07632 -0.71804 1.29601 -2.62890 -0.58152 1.77676 2.21752 -2.20448 0.31774 0.52427 2.38546 -1.37550 -1.49985 0.36134 2.88356 1.12939 -0.56794 2.65688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001635 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.005727e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 8 10 10 10 12 12 14 14 14 15 17 17 17 19 20 20 20 21 23 23 23 24 26 26 29 29 32 32 32 35 35 38 38 36 40 42 10 29 12 20 5 8 30 39 7 9 34 38 26 11 33 37 13 31 15 16 22 17 18 19 40 23 21 22 25 35 24 25 28 32 27 28 30 31 33 34 42 36 37 39 41 1.8579 0.9766 0.9762 0.9943 1.6991 0.9855 1.7373 0.9648 0.9843 1.8159 1.8381 0.981 0.9767 1.8239 1.8424 1.7692 0.9656 1.8511 1.8747 0.9649 1.7974 0.9813 0.965 1.8148 1.8119 0.9653 0.9846 1.8864 1.803 0.9871 0.9818 1.8006 1.7611 0.9843 0.9842 1.7577 1.8067 0.965 0.9868 0.9788 0.9821 0.9766 0.9823 1.8572 0.9804 0.9782 0.9789 0.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 40 5 5 5 8 8 30 7 7 9 2 2 2 11 11 33 3 3 13 15 15 16 15 15 15 18 18 19 3 3 3 21 21 22 19 19 19 24 24 25 8 8 27 2 2 30 24 24 24 33 33 34 21 21 36 7 7 39 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 42 40 42 42 8 30 39 30 39 39 9 34 34 11 33 37 33 37 37 13 31 31 16 22 22 18 19 40 19 40 40 21 22 25 22 25 25 24 25 28 25 28 28 27 28 28 30 31 31 33 34 42 34 42 42 36 37 37 39 41 41 32 103.0145 89.6005 104.0293 106.4943 120.9233 123.6705 116.0385 103.8107 84.1959 103.6273 89.4387 97.0855 106.4985 123.4819 102.2847 128.1559 105.4639 78.3156 105.3491 99.352 110.5938 105.2804 94.421 110.7378 119.762 100.3475 114.1231 106.0973 118.7413 90.2205 109.6417 125.5971 115.7227 105.8084 95.1736 100.3518 98.8115 93.387 144.1004 104.7859 96.5238 113.7115 119.2894 110.8732 106.4127 104.1197 113.5125 105.7966 100.0328 96.4743 80.3241 105.4402 109.8814 144.5633 101.7201 100.2972 104.6392 93.2973 100.8511 103.5963 163.3507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 6 4 14 17 20 14 23 20 23 4 12 10 6 1 10 4 1 10 12 6 4 14 17 20 14 23 20 23 4 12 10 6 1 10 4 2 3 7 8 15 19 21 22 24 25 28 30 31 33 34 36 37 39 40 2 3 7 8 15 19 21 22 24 25 28 30 31 33 34 36 37 39 29 20 38 26 17 23 35 20 32 23 26 29 29 32 32 35 35 38 17 29 20 38 26 17 23 35 20 32 23 26 29 29 32 32 35 35 38 6 2 3 3 2 1 2 1 4 1 2 1 1 4 28 4 3 1 3 6 2 3 3 2 1 2 1 4 1 2 1 1 4 28 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3422 167.3543 178.3373 167.5744 169.0779 174.9968 172.063 176.541 170.2172 173.2702 175.0862 178.0188 178.46 171.3522 172.7469 175.3936 167.4808 169.7463 179.2945 174.5385 182.0958 169.8005 175.6433 168.2659 173.9685 187.6981 176.3262 184.6247 189.5828 187.9333 180.441 172.0808 171.4717 179.7631 182.5178 183.0186 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 36 36 36 42 42 42 40 40 42 42 36 40 5 5 30 30 39 39 5 5 8 8 39 39 5 5 8 8 30 30 7 7 7 9 9 9 9 9 34 34 11 11 33 33 37 37 2 2 2 11 11 11 37 37 37 2 2 11 11 33 33 13 13 13 31 31 31 3 3 13 13 16 16 16 22 22 22 15 15 15 16 16 16 15 15 15 18 18 18 40 40 40 3 3 3 21 21 21 22 22 22 3 3 22 22 25 25 19 19 24 24 25 25 19 19 19 25 25 25 28 28 28 24 33 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 17 17 17 17 17 17 35 35 35 35 42 42 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 32 32 32 32 32 32 38 38 38 38 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 42 42 15 18 19 15 18 19 21 37 21 37 32 32 27 28 27 28 27 28 2 31 2 31 2 31 7 41 7 41 7 41 24 33 42 24 33 42 39 41 39 41 30 31 30 31 30 31 24 34 42 24 34 42 24 34 42 21 36 21 36 21 36 21 22 25 21 22 25 2 30 2 30 18 19 40 18 19 40 3 21 25 3 21 25 24 25 28 24 25 28 24 25 28 19 24 28 19 24 28 19 24 28 36 37 36 37 36 37 8 27 8 27 8 27 33 34 42 33 34 42 33 34 42 1 1 29.954 -176.1637 -69.6615 120.6248 -85.4929 21.0094 17.2412 119.8149 -86.5301 16.0436 12.7563 -90.5634 16.5737 142.1415 -124.917 0.6508 148.0965 -86.3357 159.4532 -81.2956 -66.1996 53.0516 34.8619 154.1131 106.3385 -153.0005 -13.966 86.695 -129.3112 -28.6502 -111.4974 -10.9445 174.5331 -8.0315 92.5214 -82.001 11.9464 -91.9558 108.1534 4.2512 -128.0447 118.2952 35.0644 -78.5956 119.7569 6.0969 30.6061 -67.981 112.1268 -164.5189 96.894 -82.9982 -65.5901 -164.1772 15.9306 -33.7952 -137.9287 -145.0262 110.8403 88.4327 -15.7008 59.992 -70.1177 164.0889 -53.3431 176.5472 50.7538 23.7462 -89.1501 -86.4212 160.6825 -99.3349 146.9255 54.1351 149.9712 36.2317 -56.5588 -160.1389 65.4289 -30.8509 92.9211 -41.5112 -137.7909 -128.8737 -24.094 116.2972 103.7084 -151.5119 -11.1206 -15.1912 89.5885 -130.0203 163.1584 -98.4056 6.9664 -82.3345 16.1015 121.4735 24.0849 122.5209 -132.1071 163.2406 56.5598 -55.743 -162.4237 45.403 -61.2777 -176.2937 -41.211 74.281 -150.6362 -33.288 101.7947 127.0726 -126.2806 18.2096 30.0458 136.6926 -78.8172 -85.9554 20.6914 165.1815 64.6866 -32.5674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0456859451 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:.4693,-1.1668,3.3606;1.0958,2.1354,-.2993;2.3201,-.6593,-1.9757;-1.3916,2.1047,-2.5993;-1.7538,2.3368,-3.46;-3.436,1.5083,.5798;-2.9982,2.3328,.2838;-1.8215,1.2569,-2.3408;-3.3551,.921,-.1889;.9659,2.0628,.6867;1.1872,2.9268,1.0483;2.5758,-.066,-2.7172;3.5077,.1193,-2.5678;2.109,-4.1051,.2953;1.3013,-4.0079,.8383;2.8294,-3.9844,.9224;-.162,-3.456,1.7453;-.8588,-4.0811,1.9684;-.5574,-2.8418,1.089;1.7614,-1.514,-.6023;2.0465,-1.0173,.2057;1.966,-2.4532,-.4037;-.9126,-1.4939,-.0368;-.9755,-.779,.6409;.0219,-1.4543,-.3468;-2.5903,-.1251,-1.6715;-3.0605,-.7084,-2.2752;-1.9688,-.6972,-1.1649;1.2967,2.227,-1.9281;.3827,2.1574,-2.2627;1.7499,1.4094,-2.2302;-1.1476,.5655,1.7432;-.4754,1.1654,1.3666;-2.0141,.9076,1.4254;2.419,-.1247,1.6059;1.8039,-.5118,2.2606;1.9868,.7092,1.3355;-1.9168,3.6428,-.3565;-1.7612,3.1976,-1.2135;.2732,-2.0157,2.929;-1.1228,3.4382,.1496;-.1934,-.5642,2.9873; 0.000000 4.969115 0.000000 5.670933 3.481366 0.000000 7.048860 3.387985 4.669635 0.000000 7.983610 4.260404 5.270388 0.962188 0.000000 5.490052 4.658734 6.660540 3.826530 4.453779 0.000000 5.808443 4.140038 6.507128 3.308378 3.945116 0.979370 0.000000 6.605185 3.667451 4.578040 0.985012 1.556663 3.346633 3.070894 0.000000 5.619996 4.614939 6.156142 3.326599 3.907442 0.970831 1.531036 2.663688 0.000000 4.222131 0.997199 4.041332 4.044483 4.966617 4.438002 3.993671 4.193434 4.554282 0.000000 4.755984 1.565458 4.825813 4.542184 5.415020 4.858560 4.295900 4.829762 5.117252 0.962398 0.000000 6.526082 3.589345 0.983499 4.523964 5.007105 7.035031 6.769803 4.607422 6.522443 4.325608 5.006487 0.000000 6.784764 3.876673 1.538592 5.286418 5.779040 7.749401 7.440338 5.454033 7.307554 4.564049 5.132630 0.961834 0.000000 4.551754 6.350169 4.132288 7.693792 8.397727 7.895481 8.217691 7.151884 7.439913 6.285142 7.131944 5.060432 5.291517 0.000000 3.889252 6.251140 4.491059 7.512134 8.250083 7.275814 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0.3828926 0.2550344 0.2201639 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= 484 484 484 484 484 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= 1.14D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 -1.16173997e-01 4.03086595e-01 -1.86668044e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.002363724 0.000419671 0.002060354 0.000150544 0.000246234 0.001018321 -0.000783497 -0.002181094 0.002389948 0.001705315 0.001701230 0.001279196 -0.000680908 0.000778825 -0.002685632 -0.002525362 -0.000036938 0.002104101 0.000381173 0.002123510 -0.000447389 -0.001187237 -0.001327525 0.000327090 0.000521313 -0.002609255 -0.003247481 -0.001276222 -0.001835752 0.001003756 0.000239255 0.002481240 0.001082851 -0.001400021 0.001072701 -0.002915709 0.003733409 0.000597807 -0.000415328 0.000476242 -0.001106540 -0.002337858 -0.002846433 0.000385108 0.001614543 0.003056696 -0.000538326 0.001332216 0.002446352 0.000307644 0.000977079 -0.001722103 -0.002208395 0.001217975 -0.000963106 0.001764029 -0.001650747 0.000009673 -0.000127879 -0.001404316 0.000195992 -0.000232175 -0.000236943 -0.000199121 -0.000373188 -0.000245942 -0.000508517 -0.000303842 -0.000205497 -0.000284273 0.000204152 0.000438860 0.000717410 -0.000473166 -0.000100499 -0.001410706 0.002342085 0.001326765 -0.001544235 -0.001493735 -0.001887474 0.001295358 -0.001651915 0.001250023 0.001169321 0.001685567 -0.000427133 -0.003082006 0.000150059 -0.001101365 0.000844810 -0.000927475 -0.000887902 0.000136712 -0.001678934 0.002660002 0.002499617 0.002076723 -0.000878950 -0.000007193 0.000235937 0.000387153 0.002750714 -0.000482400 0.000691874 -0.001070017 -0.000914289 0.001895400 -0.001729441 0.002783500 -0.001032968 -0.002332731 0.001862515 0.000777419 0.000826022 -0.001528742 -0.002985483 -0.000731506 -0.003696115 -0.001333666 0.003490021 -0.000261420 0.002497304 -0.002725039 0.002770564 -0.001903950 0.003733409 0.001625018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74485561221 -1070.74485657958 -0.000000967376 -1070.74485658158 -0.000000001995 -1070.74485659056 -0.000000008987 -1070.74485659088 -0.000000000313 -1070.74485659092 -0.000000000043 -1070.74485659 6 1.067084855410e+03 -5.101442984375e+03 1.677899375264e+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) PT33818.200S Tue Nov 5 03:03:06 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 -0.713044 0.424020 0.438120 -0.760158 0.346233 -0.740096 0.380971 0.420964 0.361130 -0.764110 0.314413 -0.756241 0.312733 -0.698606 0.395360 0.306156 -0.737244 0.342313 0.381485 -0.907343 0.450408 0.448079 -0.805057 0.415112 0.404756 -0.774371 0.352752 0.433635 -0.826585 0.407258 0.431491 -0.881300 0.420636 0.443537 -0.762245 0.371107 0.389959 -0.692990 0.393890 0.370378 0.311493 0.351001 -0.00000 -19.13161 -19.13129 -19.13045 -19.13012 -19.12456 -19.12115 -19.12092 -19.12030 -19.11793 -19.11698 -19.11490 -19.11458 -19.11388 -19.11311 -1.03152 -1.02591 -1.02294 -1.01790 -1.01633 -1.01085 -1.01047 -1.00866 -1.00553 -1.00450 -0.99659 -0.99437 -0.99051 -0.98909 -0.54808 -0.54380 -0.54059 -0.53885 -0.53709 -0.53488 -0.53011 -0.52855 -0.52721 -0.52565 -0.52445 -0.52151 -0.52012 -0.51701 -0.44244 -0.43108 -0.42922 -0.42515 -0.41426 -0.41061 -0.40492 -0.40217 -0.39449 -0.39376 -0.38360 -0.38305 -0.37823 -0.36777 -0.33232 -0.33032 -0.32956 -0.32772 -0.32509 -0.32442 -0.32297 -0.32113 -0.31933 -0.31846 -0.31698 -0.31678 -0.31289 -0.31261 -0.00086 0.02593 0.03700 0.04069 0.06009 0.06616 0.07218 0.07466 0.08821 0.09755 0.10168 0.10546 0.11064 0.11765 0.12049 0.12331 0.13018 0.13342 0.14065 0.14575 0.15405 0.15758 0.15800 0.16037 0.16843 0.17207 0.17535 0.17940 0.18379 0.18715 0.19155 0.19778 0.19918 0.20141 0.20192 0.21544 0.22013 0.22214 0.22689 0.23423 0.23726 0.23855 0.24090 0.24515 0.24876 0.25250 0.25730 0.26078 0.26132 0.26414 0.26832 0.27120 0.27606 0.27709 0.27808 0.28008 0.28080 0.28378 0.28703 0.29304 0.29525 0.29767 0.30528 0.30766 0.30858 0.32293 0.33714 0.34493 0.36168 0.37086 0.37943 0.39442 0.41081 0.42207 0.43849 0.45057 0.46139 0.47058 0.48063 0.48404 0.49632 0.49811 0.50476 0.52975 0.53153 0.53791 0.54354 0.55184 0.55762 0.56432 0.56797 0.57521 0.58049 0.58524 0.59403 0.59577 0.60659 0.61249 0.61385 0.62375 0.62750 0.63404 0.64084 0.65249 0.66019 0.66981 0.68285 0.69010 0.69636 0.71392 0.72031 0.74633 0.94268 0.94697 0.95134 0.96550 0.96914 0.97641 0.98168 0.98449 0.99282 0.99946 1.00522 1.01021 1.01774 1.02558 1.02860 1.03394 1.04122 1.04368 1.05371 1.05652 1.06435 1.07195 1.07432 1.08353 1.08592 1.09723 1.09932 1.10468 1.10577 1.11120 1.12087 1.12364 1.13597 1.14039 1.14613 1.15423 1.16816 1.17336 1.18563 1.19343 1.20196 1.22106 1.24289 1.24777 1.26605 1.27309 1.28104 1.28390 1.29258 1.29609 1.30578 1.31361 1.31839 1.31989 1.33670 1.34113 1.35448 1.36173 1.36658 1.36783 1.37591 1.39131 1.40127 1.40390 1.41233 1.42277 1.42669 1.43636 1.44917 1.45120 1.45418 1.46517 1.47451 1.48052 1.49042 1.49689 1.50007 1.51339 1.52400 1.53611 1.54398 1.54955 1.57965 1.58542 1.59364 1.59773 1.60476 1.61838 1.62578 1.63420 1.65100 1.66053 1.67004 1.67511 1.69333 1.70207 1.72138 1.72870 1.73588 1.74094 1.74509 1.75673 1.76466 1.77669 1.77771 1.79003 1.80069 1.80868 1.82704 1.83067 1.84769 1.86330 2.02004 2.02197 2.03353 2.04019 2.04881 2.05705 2.13463 2.20268 2.22894 2.24871 2.25670 2.28203 2.28568 2.30693 2.32354 2.33449 2.34123 2.36060 2.36453 2.36670 2.38317 2.41348 2.42115 2.43033 2.45618 2.47653 2.49664 2.53662 2.55242 2.56371 2.58377 2.59707 2.60507 2.63655 2.66459 2.68590 2.68907 2.70050 2.70779 2.71457 2.72670 2.73506 2.73869 2.74743 2.76144 2.77548 2.78479 2.79981 2.80662 2.81887 2.83182 2.84993 2.85776 2.87725 2.87922 2.88730 3.06520 3.07755 3.07935 3.08219 3.08809 3.09762 3.10034 3.10477 3.11121 3.11638 3.12353 3.12707 3.12949 3.13148 3.13464 3.14672 3.15012 3.15630 3.15942 3.16923 3.17365 3.18114 3.18350 3.19480 3.20082 3.21029 3.21550 3.22574 3.29328 3.30036 3.30758 3.31581 3.31745 3.32714 3.33456 3.33872 3.34921 3.35718 3.36135 3.36599 3.36875 3.39023 3.69044 3.69598 3.70838 3.71063 3.72381 3.72539 3.73467 3.73886 3.74649 3.77249 3.77365 3.79391 3.81457 3.82089 3.90595 3.90896 3.91198 3.91468 3.92695 3.93152 3.94188 3.94387 3.94807 3.95518 3.95966 3.96761 3.98746 4.00648 5.00827 5.00990 5.01155 5.02687 5.03313 5.03980 5.04642 5.04995 5.05821 5.06582 5.08771 5.12895 5.16083 5.25158 5.35234 5.37813 5.38853 5.39703 5.42580 5.43013 5.44533 5.45998 5.46309 5.48444 5.49896 5.52208 5.53419 5.55487 5.65023 5.65810 5.66618 5.67242 5.67897 5.69164 5.70909 5.71817 5.73087 5.74199 5.75996 5.78948 5.80043 5.82566 49.87824 49.87937 49.89385 49.90915 49.91006 49.91649 49.91850 49.93180 49.93463 49.94721 49.95282 49.95975 49.96792 49.99462 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 -0.739117 0.420155 0.432040 -0.758175 0.352601 -0.751753 0.365204 0.407975 0.380411 -0.764334 0.325701 -0.758726 0.319276 -0.726619 0.399675 0.318814 -0.718855 0.339860 0.366496 -0.894289 0.448451 0.452372 -0.780092 0.411903 0.401552 -0.760104 0.359797 0.412042 -0.807320 0.394212 0.425268 -0.842805 0.402475 0.418218 -0.781257 0.373133 0.402035 -0.722433 0.378924 0.375767 0.354964 0.366558 -0.00000 6.60224941e-01 7.67240827e-01 -2.06174463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6781 1.9501 -5.2404 5.8379 -99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018 0.8350 -14.1072 13.2723 -12.8969 3.6956 16.0018 113.4356 58.9068 -58.7539 66.0186 40.8044 -65.8819 -85.8788 -7.4571 -7.4248 55.0835 -3266.8586 -2020.6914 -978.4584 -241.2529 273.3469 -47.2190 171.6332 -9.5148 100.8037 -988.2041 -811.2173 -584.2063 78.4895 -53.4854 -56.1844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7448566 4.675E-9 1.186E-5 1.0802087,4.194491,-5.2746997,12.0703759,11.7919957,-6.0720734 C01 [X(H28O14)] -0.2053579 -1.614738 -1.6204307 0.000005410 -0.000007425 -0.000012572 -0.000016943 0.000001283 0.000002932 0.000015761 -0.000011275 0.000008627 -0.000029778 0.000010823 -0.000016549 0.000003976 -0.000017292 -0.000001779 0.000001146 -0.000008877 0.000004881 -0.000007759 -0.000009372 -0.000003150 0.000001943 0.000005279 0.000000965 -0.000003640 -0.000003744 -0.000002580 0.000007370 0.000012377 0.000009481 -0.000002930 -0.000001244 0.000000189 0.000003210 0.000012569 0.000012769 -0.000005586 0.000011865 -0.000002369 -0.000002429 -0.000000029 0.000025141 0.000005870 -0.000008304 -0.000006783 0.000011015 0.000014196 -0.000022297 0.000011497 -0.000006722 0.000003140 0.000009838 -0.000003536 -0.000006720 0.000007313 0.000005565 -0.000010237 -0.000038815 -0.000009486 -0.000011878 -0.000011775 0.000007530 -0.000002268 0.000044646 0.000023585 -0.000018705 -0.000022979 0.000005848 0.000006663 0.000005629 -0.000025293 -0.000002637 0.000026197 0.000009821 0.000008203 0.000019674 -0.000002461 -0.000011883 0.000002373 -0.000007891 0.000004959 0.000000240 -0.000014454 0.000000111 0.000003196 -0.000007315 0.000016953 -0.000013635 0.000007130 0.000007337 -0.000006414 0.000017072 -0.000012240 0.000004138 0.000003954 0.000016081 -0.000026386 -0.000001234 -0.000004219 -0.000006565 -0.000004344 -0.000012202 -0.000009575 0.000006528 0.000006680 0.000011468 0.000011636 -0.000011925 0.000014746 0.000001580 0.000006183 -0.000001766 -0.000004198 0.000007024 0.000001668 -0.000008278 0.000022755 0.000002375 -0.000001506 0.000002970 -0.000010574 0.000002498 -0.000003294 -0.000003155 -0.000006859 0.000002243 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:.3678,-1.1848,3.3531;1.0577,2.2714,-.2461;2.4392,-.6318,-1.9938;-1.4325,2.0342,-2.659;-1.7596,2.2646,-3.537;-3.4497,1.5022,.5271;-2.9389,2.296,.2604;-1.8977,1.2078,-2.3955;-3.3353,.891,-.2261;.8395,2.2962,.7236;1.2741,3.0802,1.0825;2.6322,-.0492,-2.7648;3.5852,.0998,-2.7401;2.034,-4.1459,.1673;1.2824,-4.0329,.7881;2.7998,-4.3283,.7257;-.1569,-3.4659,1.7314;-.857,-4.0904,1.9589;-.5528,-2.8347,1.0877;1.8565,-1.4717,-.5892;2.0903,-.9618,.223;2.0308,-2.4134,-.3731;-.8542,-1.4313,-.0033;-.9122,-.7217,.6763;.0777,-1.4016,-.3186;-2.6668,-.1866,-1.6246;-3.1712,-.8063,-2.1655;-2.0041,-.7243,-1.1291;1.2516,2.2149,-1.9331;.3406,2.1081,-2.2747;1.7479,1.4266,-2.2443;-1.1465,.635,1.8461;-.4978,1.2755,1.4959;-2.0176,.9298,1.5008;2.2907,.0305,1.664;1.6868,-.4127,2.2966;1.8113,.8375,1.3887;-1.6749,3.5162,-.2946;-1.6063,3.1235,-1.1887;.2083,-2.0424,2.914;-.8838,3.1818,.1635;-.2926,-.5876,2.953; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF354 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:.3678,-1.1848,3.3531;1.0577,2.2714,-.2461;2.4392,-.6318,-1.9938;-1.4325,2.0342,-2.659;-1.7596,2.2646,-3.537;-3.4497,1.5022,.5271;-2.9389,2.296,.2604;-1.8977,1.2078,-2.3955;-3.3353,.891,-.2261;.8395,2.2962,.7236;1.2741,3.0802,1.0825;2.6322,-.0491,-2.7648;3.5852,.0998,-2.7401;2.034,-4.1459,.1673;1.2824,-4.0329,.7881;2.7998,-4.3283,.7257;-.1569,-3.4659,1.7314;-.857,-4.0904,1.9589;-.5528,-2.8347,1.0877;1.8565,-1.4717,-.5892;2.0903,-.9618,.223;2.0308,-2.4134,-.3731;-.8542,-1.4313,-.0033;-.9122,-.7217,.6763;.0777,-1.4016,-.3186;-2.6668,-.1866,-1.6246;-3.1712,-.8063,-2.1655;-2.0041,-.7243,-1.1291;1.2516,2.2149,-1.9331;.3406,2.1081,-2.2747;1.7479,1.4266,-2.2443;-1.1465,.635,1.8461;-.4978,1.2755,1.4959;-2.0176,.9298,1.5008;2.2907,.0305,1.664;1.6868,-.4127,2.2966;1.8113,.8375,1.3887;-1.6749,3.5162,-.2946;-1.6063,3.1235,-1.1887;.2083,-2.0424,2.914;-.8838,3.1818,.1635;-.2926,-.5876,2.953; Optimization 14H2O CONF354 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/CONF354/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 8 10 10 10 12 12 14 14 14 15 17 17 17 19 20 20 20 21 23 23 23 24 26 26 29 29 32 32 32 35 35 38 38 36 40 42 10 29 12 20 5 8 30 39 7 9 34 38 26 11 33 37 13 31 15 16 22 17 18 19 40 23 21 22 25 35 24 25 28 32 27 28 30 31 33 34 42 36 37 39 41 1.8579 0.9766 0.9762 0.9943 1.6991 0.9855 1.7373 0.9648 0.9843 1.8159 1.8381 0.981 0.9767 1.8239 1.8424 1.7692 0.9656 1.8511 1.8747 0.9649 1.7974 0.9813 0.965 1.8148 1.8119 0.9653 0.9846 1.8864 1.803 0.9871 0.9818 1.8006 1.7611 0.9843 0.9842 1.7577 1.8067 0.965 0.9868 0.9788 0.9821 0.9766 0.9823 1.8572 0.9804 0.9782 0.9789 0.9734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 36 40 5 5 5 8 8 30 7 7 9 2 2 2 11 11 33 3 3 13 15 15 16 15 15 15 18 18 19 3 3 3 21 21 22 19 19 19 24 24 25 8 8 27 2 2 30 24 24 24 33 33 34 21 21 36 7 7 39 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 42 40 42 42 8 30 39 30 39 39 9 34 34 11 33 37 33 37 37 13 31 31 16 22 22 18 19 40 19 40 40 21 22 25 22 25 25 24 25 28 25 28 28 27 28 28 30 31 31 33 34 42 34 42 42 36 37 37 39 41 41 32 103.0145 89.6005 104.0293 106.4943 120.9233 123.6705 116.0385 103.8107 84.1959 103.6273 89.4387 97.0855 106.4985 123.4819 102.2847 128.1559 105.4639 78.3156 105.3491 99.352 110.5938 105.2804 94.421 110.7378 119.762 100.3475 114.1231 106.0973 118.7413 90.2205 109.6417 125.5971 115.7227 105.8084 95.1736 100.3518 98.8115 93.387 144.1004 104.7859 96.5238 113.7115 119.2894 110.8732 106.4127 104.1197 113.5125 105.7966 100.0328 96.4743 80.3241 105.4402 109.8814 144.5633 101.7201 100.2972 104.6392 93.2973 100.8511 103.5963 163.3507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 6 4 14 17 20 14 23 20 23 4 12 10 6 1 10 4 1 10 12 6 4 14 17 20 14 23 20 23 4 12 10 6 1 10 4 1 2 3 7 8 15 19 21 22 24 25 28 30 31 33 34 36 37 39 40 2 3 7 8 15 19 21 22 24 25 28 30 31 33 34 36 37 39 40 29 20 38 26 17 23 35 20 32 23 26 29 29 32 32 35 35 38 17 29 20 38 26 17 23 35 20 32 23 26 29 29 32 32 35 35 38 17 6 2 3 3 2 1 2 1 4 1 2 1 1 4 28 4 3 1 3 6 2 3 3 2 1 2 1 4 1 2 1 1 4 28 4 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3422 167.3543 178.3373 167.5744 169.0779 174.9968 172.063 176.541 170.2172 173.2702 175.0862 178.0188 178.46 171.3522 172.7469 175.3936 167.4808 169.7463 179.2945 174.5385 182.0958 169.8005 175.6433 168.2659 173.9685 187.6981 176.3262 184.6247 189.5828 187.9333 180.441 172.0808 171.4717 179.7631 182.5178 183.0186 187.344 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 36 36 36 42 42 42 40 40 42 42 36 40 5 5 30 30 39 39 5 5 8 8 39 39 5 5 8 8 30 30 7 7 7 9 9 9 9 9 34 34 11 11 33 33 37 37 2 2 2 11 11 11 37 37 37 2 2 11 11 33 33 13 13 13 31 31 31 3 3 13 13 16 16 16 22 22 22 15 15 15 16 16 16 15 15 15 18 18 18 40 40 40 3 3 3 21 21 21 22 22 22 3 3 22 22 25 25 19 19 24 24 25 25 19 19 19 25 25 25 28 28 28 24 33 34 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 17 17 17 17 17 17 35 35 35 35 42 42 26 26 26 26 26 26 29 29 29 29 29 29 38 38 38 38 38 38 32 32 32 32 32 32 38 38 38 38 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 42 42 42 15 18 19 15 18 19 21 37 21 37 32 32 27 28 27 28 27 28 2 31 2 31 2 31 7 41 7 41 7 41 24 33 42 24 33 42 39 41 39 41 30 31 30 31 30 31 24 34 42 24 34 42 24 34 42 21 36 21 36 21 36 21 22 25 21 22 25 2 30 2 30 18 19 40 18 19 40 3 21 25 3 21 25 24 25 28 24 25 28 24 25 28 19 24 28 19 24 28 19 24 28 36 37 36 37 36 37 8 27 8 27 8 27 33 34 42 33 34 42 33 34 42 1 1 1 29.954 -176.1637 -69.6615 120.6248 -85.4929 21.0094 17.2412 119.8149 -86.5301 16.0436 12.7563 -90.5634 16.5737 142.1415 -124.917 0.6508 148.0965 -86.3357 159.4532 -81.2956 -66.1996 53.0516 34.8619 154.1131 106.3385 -153.0005 -13.966 86.695 -129.3112 -28.6502 -111.4974 -10.9445 174.5331 -8.0315 92.5214 -82.001 11.9464 -91.9558 108.1534 4.2512 -128.0447 118.2952 35.0644 -78.5956 119.7569 6.0969 30.6061 -67.981 112.1268 -164.5189 96.894 -82.9982 -65.5901 -164.1772 15.9306 -33.7952 -137.9287 -145.0262 110.8403 88.4327 -15.7008 59.992 -70.1177 164.0889 -53.3431 176.5472 50.7538 23.7462 -89.1501 -86.4212 160.6825 -99.3349 146.9255 54.1351 149.9712 36.2317 -56.5588 -160.1389 65.4289 -30.8509 92.9211 -41.5112 -137.7909 -128.8737 -24.094 116.2972 103.7084 -151.5119 -11.1206 -15.1912 89.5885 -130.0203 163.1584 -98.4056 6.9664 -82.3345 16.1015 121.4735 24.0849 122.5209 -132.1071 163.2406 56.5598 -55.743 -162.4237 45.403 -61.2777 -176.2937 -41.211 74.281 -150.6362 -33.288 101.7947 127.0726 -126.2806 18.2096 30.0458 136.6926 -78.8172 -85.9554 20.6914 165.1815 64.6866 -32.5674 152.2617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00047 0.00078 0.00084 0.00087 0.00096 0.00111 0.00138 0.00149 0.00156 0.00180 0.00217 0.00248 0.00266 0.00274 0.00306 0.00325 0.00334 0.00390 0.00425 0.00436 0.00462 0.00467 0.00492 0.00502 0.00548 0.00556 0.00594 0.00623 0.00643 0.00671 0.00681 0.00696 0.00744 0.00770 0.00787 0.00856 0.00875 0.00896 0.00919 0.00942 0.00967 0.01014 0.01029 0.01064 0.01085 0.01107 0.01132 0.01140 0.01162 0.01209 0.01225 0.01266 0.01278 0.01289 0.01300 0.01339 0.01358 0.01392 0.01460 0.01478 0.01523 0.01572 0.01638 0.01679 0.01710 0.01737 0.01828 0.01872 0.01913 0.02032 0.02047 0.02442 0.02497 0.03236 0.03478 0.03575 0.03728 0.03971 0.04112 0.04199 0.04499 0.04752 0.04854 0.05062 0.05155 0.05849 0.06236 0.06280 0.06518 0.07557 0.10482 0.33297 0.34500 0.35847 0.36807 0.39072 0.40032 0.41123 0.41739 0.43726 0.43998 0.44521 0.44758 0.45174 0.45568 0.45646 0.45766 0.46141 0.46510 0.47061 0.47370 0.47505 0.48207 0.52550 0.52680 0.52714 0.52723 0.52760 0.52872 Angle between quadratic step and forces= 62.18 degrees. 1 2 3 0.00192071 0.00000497 0.00000000 0.00000456 0.00000254 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.51097 1.84547 1.84471 1.87890 3.21080 1.86231 3.28294 1.82326 1.86005 3.43147 3.47357 1.85378 1.84568 3.44673 3.48168 3.34325 1.82463 3.49805 3.54261 1.82342 3.39667 1.85442 1.82365 3.42956 3.42405 1.82419 1.86064 3.56475 3.40710 1.86527 1.85526 3.40268 3.32794 1.86004 1.85994 3.32164 3.41409 1.82352 1.86485 1.84959 1.85587 1.84547 1.85621 3.50964 1.85275 1.84849 1.84992 1.83946 1.79794 1.56382 1.81565 1.85868 2.11051 2.15846 2.02525 1.81184 1.46950 1.80864 1.56100 1.69446 1.85875 2.15517 1.78520 2.23674 1.84069 1.36686 1.83869 1.73402 1.93023 1.83749 1.64796 1.93274 2.09024 1.75139 1.99182 1.85175 2.07243 1.57465 1.91361 2.19208 2.01974 1.84671 1.66109 1.75147 1.72459 1.62991 2.51503 1.82886 1.68466 1.98464 2.08199 1.93510 1.85725 1.81723 1.98117 1.84650 1.74590 1.68379 1.40192 1.84028 1.91779 2.52311 1.77535 1.75052 1.82630 1.62834 1.76018 1.80810 2.85101 3.03503 2.99049 2.92088 3.11257 2.92473 2.95097 3.05427 3.00307 3.08122 2.97085 3.02413 3.05583 3.10701 3.11471 2.99066 3.01500 3.06120 2.92309 2.96263 3.12928 3.04627 3.17817 2.96358 3.06555 2.93679 3.03632 3.27595 3.07747 3.22231 3.30884 3.28005 3.14929 3.00338 2.99275 3.13746 3.18554 3.19428 3.26977 0.52280 -3.07464 -1.21582 2.10530 -1.49213 0.36668 0.30091 2.09116 -1.51023 0.28001 0.22264 -1.58063 0.28927 2.48084 -2.18021 0.01136 2.58477 -1.50684 2.78298 -1.41888 -1.15540 0.92593 0.60846 2.68978 1.85596 -2.67036 -0.24375 1.51311 -2.25691 -0.50004 -1.94600 -0.19102 3.04618 -0.14018 1.61480 -1.43119 0.20850 -1.60493 1.88763 0.07420 -2.23480 2.06464 0.61199 -1.37175 2.09015 0.10641 0.53418 -1.18649 1.95698 -2.87140 1.69112 -1.44859 -1.14476 -2.86543 0.27804 -0.58984 -2.40731 -2.53118 1.93453 1.54344 -0.27403 1.04706 -1.22378 2.86389 -0.93101 3.08133 0.88582 0.41445 -1.55596 -1.50834 2.80444 -1.73372 2.56433 0.94484 2.61749 0.63236 -0.98714 -2.79495 1.14195 -0.53845 1.62178 -0.72451 -2.40490 -2.24927 -0.42052 2.02977 1.81005 -2.64438 -0.19409 -0.26514 1.56361 -2.26928 2.84765 -1.71750 0.12159 -1.43701 0.28102 2.12011 0.42036 2.13839 -2.30570 2.84909 0.98715 -0.97290 -2.83483 0.79243 -1.06950 -3.07691 -0.71927 1.29645 -2.62910 -0.58099 1.77665 2.21784 -2.20401 0.31782 0.52440 2.38574 -1.37562 -1.50020 0.36113 2.88296 1.12899 -0.56841 2.65747 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00173 -0.00001 0.00007 0.00005 -0.00002 -0.00005 0.00005 0.00124 -0.00002 -0.00000 -0.00013 -0.00000 0.00032 0.00082 0.00014 0.00006 -0.00186 0.00481 -0.00179 0.00074 -0.00154 0.00003 0.00011 0.00081 -0.00001 -0.00056 -0.00135 0.00064 0.00008 0.00085 0.00012 0.00004 0.00028 0.00019 0.00055 -0.00151 0.00001 -0.00005 0.00040 -0.00004 0.00009 -0.00084 -0.00262 -0.00265 0.00504 -0.00017 -0.00023 0.00124 0.00059 -0.00072 0.00262 -0.00011 0.00113 -0.00325 0.00114 0.00276 -0.00000 0.00049 0.00069 0.00012 0.00052 -0.00192 -0.00220 -0.00021 -0.00083 0.00137 -0.00032 0.00048 -0.00009 -0.00045 0.00022 0.00014 0.00005 0.00020 -0.00088 0.00011 0.00059 -0.00016 -0.00009 0.00058 -0.00137 -0.00106 0.00154 -0.00008 0.00075 -0.00059 0.00067 0.00080 -0.00005 -0.00021 0.00022 -0.00035 -0.00003 -0.00077 0.00038 0.00003 -0.00087 0.00029 0.00026 0.00123 0.00030 -0.00034 -0.00080 -0.00044 -0.00047 0.00075 -0.00017 0.00009 0.00091 0.00107 -0.00027 -0.00142 -0.00047 -0.00100 -0.00054 0.00041 -0.00012 0.00195 0.00234 0.00163 0.00202 -0.00496 -0.00550 -0.00695 -0.00304 -0.00224 0.00167 -0.00064 0.00327 0.00423 0.00552 -0.00059 0.00070 -0.00026 0.00103 0.00216 0.00224 -0.00153 -0.00146 0.00049 0.00056 -0.00204 -0.00178 0.00513 -0.00205 -0.00178 0.00513 0.00039 0.00029 0.00121 0.00112 -0.00057 -0.00134 -0.00008 -0.00084 0.00003 -0.00074 0.00086 0.00256 -0.00115 0.00107 0.00278 -0.00093 0.00189 0.00359 -0.00012 -0.00119 -0.00082 -0.00075 -0.00038 -0.00154 -0.00116 -0.00270 0.00348 -0.00220 -0.00287 0.00330 -0.00237 0.00271 0.00175 0.00260 0.00165 -0.00192 -0.00164 -0.00066 -0.00048 -0.00019 0.00078 -0.00671 -0.00003 0.00022 -0.00674 -0.00006 0.00019 -0.00007 -0.00025 -0.00592 -0.00010 -0.00028 -0.00595 0.00026 0.00008 -0.00559 0.00159 0.00221 0.00223 -0.00003 0.00059 0.00062 -0.00004 0.00058 0.00061 0.00327 0.00326 -0.00311 -0.00312 -0.00178 -0.00179 0.00299 0.00657 -0.00182 0.00175 -0.00168 0.00189 -0.00185 -0.00247 -0.00071 -0.00142 -0.00204 -0.00029 0.00190 0.00128 0.00303 0.00549 0.00558 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-0.00137 -0.00106 0.00154 -0.00008 0.00075 -0.00059 0.00067 0.00080 -0.00005 -0.00021 0.00022 -0.00035 -0.00003 -0.00077 0.00037 0.00004 -0.00087 0.00029 0.00026 0.00123 0.00030 -0.00034 -0.00080 -0.00044 -0.00047 0.00075 -0.00017 0.00009 0.00091 0.00107 -0.00027 -0.00142 -0.00048 -0.00100 -0.00054 0.00041 -0.00012 0.00195 0.00234 0.00163 0.00202 -0.00496 -0.00550 -0.00695 -0.00304 -0.00224 0.00167 -0.00065 0.00327 0.00423 0.00551 -0.00059 0.00070 -0.00026 0.00103 0.00217 0.00224 -0.00154 -0.00146 0.00049 0.00056 -0.00204 -0.00178 0.00513 -0.00205 -0.00178 0.00513 0.00039 0.00029 0.00121 0.00111 -0.00057 -0.00134 -0.00008 -0.00084 0.00003 -0.00074 0.00086 0.00256 -0.00115 0.00107 0.00277 -0.00093 0.00189 0.00359 -0.00012 -0.00119 -0.00082 -0.00075 -0.00038 -0.00154 -0.00116 -0.00270 0.00347 -0.00220 -0.00287 0.00330 -0.00237 0.00271 0.00176 0.00260 0.00165 -0.00192 -0.00164 -0.00066 -0.00048 -0.00019 0.00078 -0.00671 -0.00003 0.00022 -0.00674 -0.00006 0.00018 -0.00007 -0.00025 -0.00593 -0.00010 -0.00028 -0.00596 0.00026 0.00008 -0.00560 0.00159 0.00221 0.00223 -0.00002 0.00059 0.00061 -0.00004 0.00057 0.00060 0.00327 0.00326 -0.00311 -0.00312 -0.00178 -0.00179 0.00300 0.00657 -0.00183 0.00175 -0.00168 0.00189 -0.00185 -0.00247 -0.00071 -0.00142 -0.00204 -0.00028 0.00190 0.00127 0.00303 0.00549 0.00558 -0.00127 3.51080 1.84545 1.84466 1.87892 3.21028 1.86239 3.28255 1.82324 1.85999 3.43127 3.47522 1.85376 1.84570 3.44638 3.48175 3.34332 1.82463 3.49942 3.54211 1.82340 3.39692 1.85439 1.82361 3.43034 3.42432 1.82420 1.86066 3.56475 3.40688 1.86534 1.85524 3.40002 3.32768 1.85991 1.86011 3.32074 3.41582 1.82352 1.86492 1.84964 1.85585 1.84543 1.85626 3.51088 1.85273 1.84849 1.84978 1.83946 1.79826 1.56464 1.81579 1.85872 2.10865 2.16327 2.02346 1.81258 1.46796 1.80867 1.56111 1.69528 1.85874 2.15461 1.78386 2.23738 1.84077 1.36772 1.83881 1.73406 1.93051 1.83768 1.64851 1.93123 2.09025 1.75134 1.99222 1.85170 2.07252 1.57380 1.91098 2.18942 2.02478 1.84653 1.66086 1.75271 1.72517 1.62920 2.51764 1.82875 1.68578 1.98139 2.08313 1.93786 1.85725 1.81772 1.98186 1.84662 1.74642 1.68188 1.39973 1.84007 1.91696 2.52447 1.77503 1.75100 1.82621 1.62789 1.76040 1.80823 2.85106 3.03523 2.98960 2.92100 3.11316 2.92456 2.95088 3.05485 3.00170 3.08017 2.97239 3.02405 3.05658 3.10642 3.11538 2.99146 3.01495 3.06099 2.92331 2.96228 3.12925 3.04550 3.17855 2.96362 3.06469 2.93709 3.03658 3.27718 3.07777 3.22197 3.30805 3.27962 3.14882 3.00412 2.99258 3.13754 3.18645 3.19535 3.26950 0.52137 -3.07511 -1.21683 2.10476 -1.49172 0.36656 0.30287 2.09351 -1.50860 0.28204 0.21768 -1.58613 0.28232 2.47780 -2.18245 0.01303 2.58412 -1.50358 2.78721 -1.41336 -1.15599 0.92662 0.60820 2.69081 1.85812 -2.66812 -0.24529 1.51165 -2.25642 -0.49948 -1.94804 -0.19279 3.05131 -0.14222 1.61302 -1.42606 0.20889 -1.60464 1.88885 0.07531 -2.23537 2.06330 0.61191 -1.37260 2.09018 0.10567 0.53504 -1.18393 1.95584 -2.87032 1.69389 -1.44952 -1.14287 -2.86184 0.27792 -0.59103 -2.40813 -2.53194 1.93415 1.54191 -0.27519 1.04436 -1.22031 2.86169 -0.93388 3.08463 0.88345 0.41716 -1.55421 -1.50573 2.80609 -1.73564 2.56270 0.94417 2.61701 0.63217 -0.98636 -2.80166 1.14192 -0.53823 1.61504 -0.72457 -2.40472 -2.24934 -0.42077 2.02384 1.80995 -2.64466 -0.20005 -0.26488 1.56370 -2.27488 2.84925 -1.71529 0.12382 -1.43703 0.28162 2.12073 0.42032 2.13897 -2.30511 2.85235 0.99041 -0.97601 -2.83795 0.79065 -1.07129 -3.07391 -0.71269 1.29462 -2.62735 -0.58267 1.77855 2.21599 -2.20648 0.31710 0.52298 2.38369 -1.37590 -1.49831 0.36240 2.88599 1.13449 -0.56283 2.65620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.009514 0.001921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.690895e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1285.7459403955 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) -0.0455282677 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.037346 0.000000 5.760726 3.659476 0.000000 7.053308 3.475645 4.747715 0.000000 7.993609 4.332181 5.329198 0.964827 0.000000 5.457077 4.637539 6.751959 3.808397 4.467145 0.000000 5.710955 4.028616 6.525112 3.295512 3.976421 0.980979 0.000000 6.625943 3.806008 4.728030 0.984295 1.561727 3.322220 3.053137 0.000000 5.552747 4.604847 6.228099 3.293436 3.915598 0.976694 1.538741 2.621703 0.000000 4.387904 0.994269 4.303151 4.083300 4.990957 4.366543 3.806654 4.290197 4.506179 0.000000 4.915973 1.570393 4.959903 4.734874 5.586469 5.011289 4.363448 5.065812 5.267960 0.965553 0.000000 6.621630 3.769347 0.985492 4.568787 5.023676 7.087572 6.759302 4.715542 6.552901 4.569891 5.141929 0.000000 7.009224 4.162227 1.551020 5.378323 5.821336 7.882402 7.509301 5.604350 7.405425 4.935656 5.369970 0.964912 0.000000 4.657620 6.504263 4.145305 7.628864 8.319128 7.880475 8.138562 7.119590 7.372614 6.575487 7.323357 5.073342 5.374568 0.000000 3.940508 6.392465 4.543601 7.487552 8.223020 7.286859 7.625768 6.907444 6.826203 6.344898 7.119185 5.505916 5.901743 0.981315 0.000000 4.764352 6.894492 4.603177 8.357614 9.078726 8.549234 8.776601 7.902868 8.110850 6.908405 7.572337 5.524704 5.677749 0.965032 1.547067 0.000000 2.847616 6.188891 5.352520 7.152263 7.947538 6.080691 6.565265 6.473408 5.737334 5.933851 6.732056 6.298394 6.834701 2.776506 1.811930 3.239924 0.000000 3.447694 7.000030 6.200904 7.692078 8.450200 6.328440 6.928580 6.936483 5.977546 6.722560 7.531741 7.128837 7.705382 3.401622 2.439556 3.866450 0.965322 0.000000 2.949842 5.517660 4.827073 6.206343 6.989079 5.245476 5.718547 5.503021 4.832154 5.328885 6.190577 5.722375 6.355086 3.042691 2.212110 3.687987 0.984608 1.558322 0.000000 4.223713 3.842699 1.737255 5.233915 5.977107 6.184362 6.157330 4.953443 5.715722 4.117622 4.884001 2.712733 3.175677 2.784805 2.964117 3.283040 3.662771 4.551218 3.236412 0.000000 3.579631 3.426296 2.268288 5.449091 6.274450 6.070849 5.992207 5.240943 5.750794 3.525553 4.212190 3.170791 3.484583 3.185093 3.225450 3.476943 3.687248 4.635518 3.352776 0.987056 0.000000 4.261427 4.786458 2.442842 6.082905 6.801531 6.795498 6.875857 5.712814 6.303686 4.980214 5.733344 3.416370 3.786198 1.814844 2.128662 2.337787 3.212967 4.073139 2.997765 0.981762 1.570388 0.000000 3.580458 4.174250 3.930370 4.404254 5.192926 3.952685 4.278819 3.711643 3.405735 4.158314 5.105139 4.657390 5.435349 3.967343 3.458247 4.719622 2.763150 3.304712 1.802961 2.773578 2.990234 3.069938 0.000000 3.003050 3.700015 4.286025 4.357796 5.233352 3.377383 3.658772 3.758973 3.047375 3.489796 4.404489 4.985670 5.707389 4.545847 3.974042 5.175771 3.035536 3.605039 2.182473 3.135273 3.046015 3.553147 0.984290 0.000000 3.689483 3.802120 2.995934 4.423049 5.212932 4.646491 4.806953 3.876152 4.112592 3.916629 4.845667 3.786633 4.518935 3.405090 3.098355 4.131027 2.918740 3.645630 2.104536 1.800622 2.130036 2.200321 0.984237 1.559495 0.000000 5.914668 4.670555 5.138684 2.743239 3.238575 2.845145 3.128934 1.769173 1.887856 4.896196 5.790589 5.422045 6.357231 6.401992 6.017621 7.249884 5.321340 5.599759 4.340354 4.815011 5.161843 5.347235 2.731979 2.942640 3.273302 0.000000 6.566864 5.571438 5.615798 3.366821 3.647494 3.557701 3.945049 2.394061 2.582524 5.836029 6.739132 5.883246 6.841146 6.609840 6.242560 7.511042 5.598718 5.757784 4.642675 5.310946 5.780394 5.732103 3.230259 3.631290 3.784363 0.964968 0.000000 5.091978 4.373620 4.527647 3.205745 3.845924 3.128879 3.453438 2.312562 2.279620 4.543355 5.487417 4.962564 5.874990 5.449314 5.042202 6.285382 4.371633 4.709840 3.387417 3.969226 4.318411 4.439088 1.757738 2.109883 2.334473 0.986838 1.563056 0.000000 6.346848 1.699082 3.085079 2.786453 3.412099 5.353828 4.730532 3.338589 5.070152 2.689748 3.137397 2.779127 3.251199 6.744133 6.814696 7.230364 6.905359 7.703938 6.154613 3.970244 3.929802 4.945860 4.631761 4.484950 4.130773 4.606097 5.361293 4.459243 0.000000 6.520442 2.157828 3.462713 1.815854 2.455376 4.752306 4.149321 2.415648 4.380733 3.045371 3.617607 3.185195 3.844121 6.924182 6.926746 7.515101 6.882350 7.601320 6.044485 4.237250 4.327167 5.188175 4.372034 4.276239 4.026618 3.838365 4.565029 3.851357 0.978760 0.000000 6.328826 2.276571 2.185790 3.264400 3.830891 5.890801 5.384648 3.655258 5.495333 3.223329 3.745186 1.797441 2.319902 6.078666 6.262376 6.560867 6.585648 7.408733 5.878226 3.339338 3.450947 4.280961 4.467679 4.496785 3.807368 4.740847 5.402765 4.466237 0.982084 1.563903 0.000000 2.806445 3.451582 5.404387 4.726061 5.657663 2.792189 2.913025 4.345468 3.024936 2.821997 3.524367 6.000619 6.611298 5.982595 5.367375 6.439155 4.220227 4.735640 3.600914 4.403060 3.957393 4.930865 2.788480 1.806659 3.214378 3.877123 4.719122 3.381535 4.746492 4.621963 5.072967 0.000000 3.201832 2.538855 4.943915 4.325823 5.282099 3.115079 2.920024 4.136057 3.341334 1.851089 2.562665 5.450276 5.999774 6.129210 5.643548 6.547494 4.759530 5.397844 4.130803 4.175827 3.650195 4.847215 3.114766 2.198287 3.284868 4.071842 4.988736 3.627490 3.962424 3.951399 4.365161 0.976582 0.000000 3.686817 3.782743 5.874901 4.343568 5.218074 1.823930 2.062518 3.908048 2.172586 3.261006 3.954034 6.385519 7.075747 6.629968 6.002193 7.173197 4.778861 5.172919 4.060493 5.014370 4.699508 5.574798 3.031645 2.151526 3.624330 3.381738 4.217492 3.106847 4.912342 4.604826 5.333976 0.982266 1.558632 0.000000 2.833213 3.192162 3.720325 6.046972 6.960342 6.034094 5.869435 5.950444 5.997046 2.850155 3.266803 4.442731 4.591016 4.443937 4.277304 4.487636 4.268547 5.193929 4.077584 2.742632 1.761070 3.192240 3.848005 3.435125 3.298286 5.953056 6.722970 5.178452 4.334771 4.861341 4.185487 3.494674 3.058399 4.404124 0.000000 1.857925 3.750321 4.361434 6.346321 7.285345 5.760323 5.734063 6.122900 5.769316 3.245000 3.720807 5.161797 5.406993 4.311776 3.942749 4.363314 3.611249 4.484484 3.513276 3.078630 2.182676 3.353927 3.575447 3.078282 3.225850 5.863521 6.608029 5.045312 4.998368 5.391049 4.899594 3.054212 2.874640 4.019675 0.980433 0.000000 3.167374 2.301330 3.740932 5.323390 6.249011 5.372383 5.095502 5.311633 5.394255 1.874667 2.326353 4.325689 4.553894 5.135732 4.935725 5.301127 4.744588 5.632899 4.377731 3.040772 2.161956 3.704137 3.766982 3.218137 3.306577 5.493830 6.337224 4.830707 3.639288 4.146994 3.680916 2.999829 2.352730 3.831654 0.978178 1.550110 0.000000 6.291099 3.003217 6.084386 2.801012 3.476683 2.807438 1.842425 3.129253 3.106982 2.974478 3.283751 6.112709 6.732109 8.525129 8.179678 9.088424 7.426937 7.975475 6.595769 6.118589 5.873422 6.992794 5.023624 4.414113 5.220821 4.057527 4.942071 4.334352 3.597612 3.156883 4.459068 3.628079 3.100335 3.167125 5.631330 5.783715 4.707698 0.000000 6.564046 2.951569 5.578281 1.838135 2.505220 2.995198 2.135490 2.282844 2.983331 3.213010 3.668345 5.524050 6.204967 8.242311 7.966607 8.866081 7.351786 7.906331 6.464721 5.785050 5.687485 6.674701 4.766310 4.329652 4.906085 3.503081 4.341352 3.868791 3.089908 2.449691 3.904408 3.951445 3.442503 3.495036 5.735059 5.957880 4.852688 0.978933 0.000000 0.976581 5.414382 5.572518 7.097144 8.002356 5.625135 5.980608 6.571838 5.569762 4.900917 5.543516 6.488204 6.925411 3.911782 3.104094 4.090171 1.886386 2.498309 2.131244 3.913311 3.456942 3.776794 3.164317 2.829664 3.298029 5.684129 6.225009 4.793603 6.535018 6.645787 6.403984 3.185036 3.676684 3.973082 3.193003 2.285345 3.631772 6.688747 6.841875 0.000000 5.550438 2.183184 5.499154 3.095950 3.911839 3.088276 2.239929 3.387215 3.377786 2.016907 2.347632 5.601507 6.156472 7.887302 7.558762 8.383684 6.868722 7.490638 6.096089 5.452641 5.100815 6.331651 4.616278 3.937181 4.707919 4.209823 5.153867 4.264218 3.144984 2.932059 3.975441 3.063696 2.357580 2.854050 4.717991 4.906973 3.776296 0.973399 1.534218 6.004160 0.000000 0.976177 4.497923 5.651225 6.298300 7.239310 4.496594 4.750574 5.865669 4.642310 3.816823 4.405229 6.445034 6.922601 5.082809 4.363251 5.340092 3.129791 3.684618 2.931962 4.236447 3.642952 4.449196 3.125256 2.363342 3.391614 5.172276 5.876559 4.428487 5.840607 5.915838 5.935681 1.857222 2.374150 2.717870 2.952445 2.092729 2.984076 5.412859 5.714197 1.539101 4.726459 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:2.323,-2.1404,1.6856;-1.4499,1.1971,1.6663;.9437,3.0551,-.3857;-3.2364,1.002,-1.3087;-3.8814,1.3872,-1.9142;-2.6059,-2.6848,-.5922;-3.1157,-2.0427,-.0536;-2.6802,.3916,-1.8442;-2.3174,-2.1601,-1.3638;-1.2303,.3833,2.1936;-1.5479,.5442,3.0911;.2852,3.7849,-.4554;.6066,4.4763,.1359;4.3906,.8937,-1.1802;4.1726,-.0601,-1.1034;5.0845,1.0492,-.5278;3.3824,-1.6799,-.9172;3.6536,-2.4133,-1.4832;2.46,-1.4582,-1.1809;1.8568,1.5831,-.2528;1.8306,1.2593,.6792;2.7824,1.4556,-.5543;.7924,-.7762,-1.2496;.4233,-1.1989,-.441;1.0828,.1172,-.9558;-1.6204,-.8484,-2.5291;-1.5327,-.9177,-3.4875;-.7047,-.7655,-2.1706;-1.9058,2.4767,.6456;-2.3536,2.0357,-.1047;-1.1434,2.9581,.2563;-.3842,-2.0084,.9578;-.7349,-1.2272,1.4273;-1.1435,-2.3723,.452;1.6145,.5394,2.2718;1.9231,-.3786,2.119;.6392,.4706,2.3018;-3.7318,-.6102,.9276;-3.6922,.0019,.1646;2.7982,-2.0557,.8367;-2.937,-.3855,1.4427;1.3931,-2.2799,1.4235; 0.3828926 0.2550344 0.2201639 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= 1.14D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74485659089 -1070.74485659 1 1.067084850619e+03 -5.101442955428e+03 1.677899351109e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.18D+01 1.31D+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= 1.92D+00 1.32D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.90D-02 1.16D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.49D-05 4.98D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.34D-08 1.70D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.89D-11 5.70D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.52D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.689 -0.271 157.334 -0.997 0.497 154.231 148.471 -0.364 144.915 -0.350 1.193 144.281 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15113.200S Tue Nov 5 03:34:56 2024 -19.13161 -19.13129 -19.13045 -19.13012 -19.12456 -19.12115 -19.12092 -19.12030 -19.11793 -19.11698 -19.11490 -19.11458 -19.11388 -19.11311 -1.03152 -1.02591 -1.02294 -1.01790 -1.01633 -1.01085 -1.01047 -1.00866 -1.00553 -1.00450 -0.99659 -0.99437 -0.99051 -0.98909 -0.54808 -0.54380 -0.54059 -0.53885 -0.53709 -0.53488 -0.53011 -0.52855 -0.52721 -0.52565 -0.52445 -0.52151 -0.52012 -0.51701 -0.44244 -0.43108 -0.42922 -0.42515 -0.41426 -0.41061 -0.40492 -0.40217 -0.39449 -0.39376 -0.38360 -0.38305 -0.37823 -0.36777 -0.33232 -0.33032 -0.32956 -0.32772 -0.32509 -0.32442 -0.32297 -0.32113 -0.31933 -0.31846 -0.31698 -0.31678 -0.31289 -0.31261 -0.00086 0.02593 0.03700 0.04069 0.06009 0.06616 0.07218 0.07466 0.08821 0.09755 0.10168 0.10546 0.11064 0.11765 0.12049 0.12331 0.13018 0.13342 0.14065 0.14575 0.15405 0.15758 0.15800 0.16037 0.16843 0.17207 0.17535 0.17940 0.18379 0.18715 0.19155 0.19778 0.19918 0.20141 0.20192 0.21544 0.22013 0.22214 0.22689 0.23423 0.23726 0.23855 0.24090 0.24515 0.24876 0.25250 0.25730 0.26078 0.26132 0.26414 0.26832 0.27120 0.27606 0.27709 0.27808 0.28008 0.28080 0.28378 0.28703 0.29304 0.29525 0.29767 0.30528 0.30766 0.30858 0.32293 0.33714 0.34493 0.36168 0.37086 0.37943 0.39442 0.41081 0.42207 0.43849 0.45057 0.46139 0.47058 0.48063 0.48404 0.49632 0.49811 0.50476 0.52975 0.53153 0.53791 0.54354 0.55184 0.55762 0.56432 0.56797 0.57521 0.58049 0.58524 0.59403 0.59577 0.60659 0.61249 0.61385 0.62375 0.62750 0.63404 0.64084 0.65249 0.66019 0.66981 0.68285 0.69010 0.69636 0.71392 0.72031 0.74633 0.94268 0.94697 0.95134 0.96550 0.96914 0.97641 0.98168 0.98449 0.99282 0.99946 1.00522 1.01021 1.01774 1.02558 1.02860 1.03394 1.04122 1.04368 1.05371 1.05652 1.06435 1.07195 1.07432 1.08353 1.08592 1.09723 1.09932 1.10468 1.10577 1.11120 1.12087 1.12364 1.13597 1.14039 1.14613 1.15423 1.16816 1.17336 1.18563 1.19343 1.20196 1.22106 1.24289 1.24777 1.26605 1.27309 1.28104 1.28390 1.29258 1.29609 1.30578 1.31361 1.31839 1.31989 1.33670 1.34113 1.35448 1.36173 1.36658 1.36783 1.37591 1.39131 1.40127 1.40390 1.41233 1.42277 1.42669 1.43636 1.44917 1.45120 1.45418 1.46517 1.47451 1.48052 1.49042 1.49689 1.50007 1.51339 1.52400 1.53611 1.54398 1.54955 1.57965 1.58542 1.59364 1.59773 1.60476 1.61838 1.62578 1.63420 1.65100 1.66053 1.67004 1.67511 1.69333 1.70207 1.72138 1.72870 1.73588 1.74094 1.74509 1.75673 1.76466 1.77669 1.77771 1.79003 1.80069 1.80868 1.82704 1.83067 1.84769 1.86330 2.02004 2.02197 2.03353 2.04019 2.04881 2.05705 2.13463 2.20268 2.22894 2.24871 2.25670 2.28203 2.28568 2.30693 2.32354 2.33449 2.34123 2.36060 2.36453 2.36670 2.38317 2.41348 2.42115 2.43033 2.45618 2.47653 2.49664 2.53662 2.55242 2.56371 2.58377 2.59707 2.60507 2.63655 2.66459 2.68590 2.68907 2.70050 2.70779 2.71457 2.72670 2.73506 2.73869 2.74743 2.76144 2.77548 2.78479 2.79981 2.80662 2.81887 2.83182 2.84993 2.85776 2.87725 2.87922 2.88730 3.06520 3.07755 3.07935 3.08219 3.08809 3.09762 3.10034 3.10477 3.11121 3.11638 3.12353 3.12707 3.12949 3.13148 3.13464 3.14672 3.15012 3.15630 3.15942 3.16923 3.17365 3.18114 3.18350 3.19480 3.20082 3.21029 3.21550 3.22574 3.29328 3.30036 3.30758 3.31581 3.31745 3.32714 3.33456 3.33872 3.34921 3.35718 3.36135 3.36599 3.36875 3.39023 3.69044 3.69598 3.70838 3.71063 3.72381 3.72539 3.73467 3.73886 3.74649 3.77249 3.77365 3.79391 3.81457 3.82089 3.90595 3.90896 3.91198 3.91468 3.92695 3.93152 3.94188 3.94387 3.94807 3.95518 3.95966 3.96761 3.98746 4.00648 5.00827 5.00990 5.01155 5.02687 5.03313 5.03980 5.04642 5.04995 5.05821 5.06582 5.08771 5.12895 5.16083 5.25158 5.35234 5.37813 5.38853 5.39703 5.42580 5.43013 5.44533 5.45998 5.46309 5.48444 5.49896 5.52208 5.53419 5.55487 5.65023 5.65810 5.66618 5.67242 5.67897 5.69164 5.70909 5.71817 5.73087 5.74199 5.75996 5.78948 5.80043 5.82566 49.87824 49.87937 49.89385 49.90915 49.91006 49.91649 49.91850 49.93180 49.93463 49.94721 49.95282 49.95975 49.96792 49.99462 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 -0.739117 0.420155 0.432040 -0.758175 0.352600 -0.751754 0.365204 0.407975 0.380411 -0.764334 0.325701 -0.758726 0.319276 -0.726619 0.399675 0.318814 -0.718855 0.339860 0.366496 -0.894289 0.448451 0.452372 -0.780092 0.411903 0.401552 -0.760104 0.359797 0.412042 -0.807320 0.394212 0.425268 -0.842804 0.402475 0.418218 -0.781257 0.373133 0.402035 -0.722433 0.378924 0.375766 0.354964 0.366558 -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 0.003208 0.002400 -0.006138 -0.018478 -0.007410 -0.008130 -0.012499 0.006534 0.033362 0.011735 0.012160 -0.022112 -0.006089 0.011456 -0.00000 6.60225112e-01 7.67240847e-01 -2.06174412e+00 1.60688813e+02 -2.71117051e-01 1.57334267e+02 -9.96549990e-01 4.97289993e-01 1.54231368e+02 -4.8462 -0.0009 -0.0005 0.0005 6.7695 12.0737 26.7487 41.2412 46.6396 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 26.6667 41.1469 46.6267 48.9009 53.9533 58.4657 63.7236 66.9826 70.8956 74.5599 77.2049 84.0480 91.1743 103.0867 120.6722 141.7632 144.6046 163.4253 167.6890 170.5104 172.5288 180.3585 189.1914 196.4186 196.7753 205.9872 210.1633 212.2600 217.7047 227.0476 232.5231 240.2273 241.8075 248.2436 265.4078 268.4712 272.9480 278.6385 284.3913 285.7607 292.8849 321.6211 382.1670 415.2013 418.9069 438.1279 469.3148 481.8947 492.1761 493.9108 500.3243 525.5100 542.3452 567.1678 579.3265 593.5799 598.7776 609.8259 638.1210 643.5131 649.8467 668.5549 689.4105 699.2832 707.5877 724.7419 726.8600 742.0573 745.9008 748.8912 776.0239 796.3751 802.7436 816.1904 860.9795 878.8733 899.5579 929.6076 1599.0927 1600.5016 1602.6844 1612.1265 1614.6693 1617.4462 1638.0033 1641.9068 1646.2418 1647.1865 1650.6671 1656.7706 1663.6100 1665.7666 3197.5799 3310.9842 3325.6287 3360.7095 3375.9531 3402.2174 3409.1252 3435.5095 3449.4243 3454.5632 3464.6542 3478.2822 3485.0697 3498.4228 3516.8753 3537.5104 3547.1575 3570.9557 3582.7407 3587.0731 3607.8119 3659.3081 3824.1467 3830.1955 3830.7325 3831.9307 3832.3465 3837.3626 6.0029 5.9519 5.8588 6.1935 6.0626 6.6227 5.9778 6.2525 6.7176 6.6833 6.4695 7.0184 7.4395 7.0804 6.5440 6.4396 5.9899 4.7543 5.8403 4.2392 3.9585 6.7237 4.8881 5.2940 5.7459 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF354/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 CONF354 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 1285.7459403955 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) -0.0455282677 PCM SMD-Coulomb. 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0.3828926 0.2550344 0.2201639 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= 1.14D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74485659093 -1070.74485659 1 1.067084857541e+03 -5.101442957406e+03 1.677899346165e+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. PT187.900S Tue Nov 5 03:35:21 2024 -19.13161 -19.13129 -19.13045 -19.13012 -19.12456 -19.12115 -19.12092 -19.12030 -19.11793 -19.11698 -19.11490 -19.11458 -19.11388 -19.11311 -1.03152 -1.02591 -1.02294 -1.01790 -1.01633 -1.01085 -1.01047 -1.00866 -1.00553 -1.00450 -0.99659 -0.99437 -0.99051 -0.98909 -0.54808 -0.54380 -0.54059 -0.53885 -0.53709 -0.53488 -0.53011 -0.52855 -0.52721 -0.52565 -0.52445 -0.52151 -0.52012 -0.51701 -0.44244 -0.43108 -0.42922 -0.42515 -0.41426 -0.41061 -0.40492 -0.40217 -0.39449 -0.39376 -0.38360 -0.38305 -0.37823 -0.36777 -0.33232 -0.33032 -0.32956 -0.32772 -0.32509 -0.32442 -0.32297 -0.32113 -0.31933 -0.31846 -0.31698 -0.31678 -0.31289 -0.31261 -0.00086 0.02593 0.03700 0.04069 0.06009 0.06616 0.07218 0.07466 0.08821 0.09755 0.10168 0.10546 0.11064 0.11765 0.12049 0.12331 0.13018 0.13342 0.14065 0.14575 0.15405 0.15758 0.15800 0.16037 0.16843 0.17207 0.17535 0.17940 0.18379 0.18715 0.19155 0.19778 0.19918 0.20141 0.20192 0.21544 0.22013 0.22214 0.22689 0.23423 0.23726 0.23855 0.24090 0.24515 0.24876 0.25250 0.25730 0.26078 0.26132 0.26414 0.26832 0.27120 0.27606 0.27709 0.27808 0.28008 0.28080 0.28378 0.28703 0.29304 0.29525 0.29767 0.30528 0.30766 0.30858 0.32293 0.33714 0.34493 0.36168 0.37086 0.37943 0.39442 0.41081 0.42207 0.43849 0.45057 0.46139 0.47058 0.48063 0.48404 0.49632 0.49811 0.50476 0.52975 0.53153 0.53791 0.54354 0.55184 0.55762 0.56432 0.56797 0.57521 0.58049 0.58524 0.59403 0.59577 0.60659 0.61249 0.61385 0.62375 0.62750 0.63404 0.64084 0.65249 0.66019 0.66981 0.68285 0.69010 0.69636 0.71392 0.72031 0.74633 0.94268 0.94697 0.95134 0.96550 0.96914 0.97641 0.98168 0.98449 0.99282 0.99946 1.00522 1.01021 1.01774 1.02558 1.02860 1.03394 1.04122 1.04368 1.05371 1.05652 1.06435 1.07195 1.07432 1.08353 1.08592 1.09723 1.09932 1.10468 1.10577 1.11120 1.12087 1.12364 1.13597 1.14039 1.14613 1.15423 1.16816 1.17336 1.18563 1.19343 1.20196 1.22106 1.24289 1.24777 1.26605 1.27309 1.28104 1.28390 1.29258 1.29609 1.30578 1.31361 1.31839 1.31989 1.33670 1.34113 1.35448 1.36173 1.36658 1.36783 1.37591 1.39131 1.40127 1.40390 1.41233 1.42277 1.42669 1.43636 1.44917 1.45120 1.45418 1.46517 1.47451 1.48052 1.49042 1.49689 1.50007 1.51339 1.52400 1.53611 1.54398 1.54955 1.57965 1.58542 1.59364 1.59773 1.60476 1.61838 1.62578 1.63420 1.65100 1.66053 1.67004 1.67511 1.69333 1.70207 1.72138 1.72870 1.73588 1.74094 1.74509 1.75673 1.76466 1.77669 1.77771 1.79003 1.80069 1.80868 1.82704 1.83067 1.84769 1.86330 2.02004 2.02197 2.03353 2.04019 2.04881 2.05705 2.13463 2.20268 2.22894 2.24871 2.25670 2.28203 2.28568 2.30693 2.32354 2.33449 2.34123 2.36060 2.36453 2.36670 2.38317 2.41348 2.42115 2.43033 2.45618 2.47653 2.49664 2.53662 2.55242 2.56371 2.58377 2.59707 2.60507 2.63655 2.66459 2.68590 2.68907 2.70050 2.70779 2.71457 2.72670 2.73506 2.73869 2.74743 2.76144 2.77548 2.78479 2.79981 2.80662 2.81887 2.83182 2.84993 2.85776 2.87725 2.87922 2.88730 3.06520 3.07755 3.07935 3.08219 3.08809 3.09762 3.10034 3.10477 3.11121 3.11638 3.12353 3.12707 3.12949 3.13148 3.13464 3.14672 3.15012 3.15630 3.15942 3.16923 3.17365 3.18114 3.18350 3.19480 3.20082 3.21029 3.21550 3.22574 3.29328 3.30036 3.30758 3.31581 3.31745 3.32714 3.33456 3.33872 3.34921 3.35718 3.36135 3.36599 3.36875 3.39023 3.69044 3.69598 3.70838 3.71063 3.72381 3.72539 3.73467 3.73886 3.74649 3.77249 3.77365 3.79391 3.81457 3.82089 3.90595 3.90896 3.91198 3.91468 3.92695 3.93152 3.94188 3.94387 3.94807 3.95518 3.95966 3.96761 3.98746 4.00648 5.00827 5.00990 5.01155 5.02687 5.03312 5.03980 5.04642 5.04995 5.05821 5.06582 5.08771 5.12895 5.16083 5.25158 5.35234 5.37813 5.38853 5.39703 5.42580 5.43013 5.44533 5.45998 5.46309 5.48444 5.49896 5.52208 5.53419 5.55487 5.65023 5.65810 5.66618 5.67242 5.67897 5.69164 5.70909 5.71817 5.73087 5.74199 5.75996 5.78948 5.80043 5.82566 49.87824 49.87937 49.89385 49.90915 49.91006 49.91649 49.91850 49.93180 49.93463 49.94721 49.95282 49.95975 49.96792 49.99462 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 -0.739117 0.420155 0.432040 -0.758175 0.352601 -0.751753 0.365204 0.407975 0.380411 -0.764334 0.325701 -0.758726 0.319276 -0.726619 0.399675 0.318814 -0.718856 0.339860 0.366496 -0.894289 0.448451 0.452372 -0.780092 0.411903 0.401552 -0.760104 0.359797 0.412042 -0.807320 0.394212 0.425268 -0.842805 0.402475 0.418218 -0.781257 0.373133 0.402035 -0.722433 0.378924 0.375767 0.354964 0.366558 0.00000 1.6781 1.9501 -5.2404 5.8379 -99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018 0.8350 -14.1072 13.2723 -12.8969 3.6956 16.0018 113.4356 58.9068 -58.7539 66.0186 40.8044 -65.8819 -85.8788 -7.4571 -7.4248 55.0835 -3266.8585 -2020.6914 -978.4584 -241.2529 273.3469 -47.2191 171.6332 -9.5148 100.8037 -988.2041 -811.2173 -584.2063 78.4895 -53.4854 -56.1844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF354 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7448566 RMSD=1.343e-09 Dipole=-0.2053583,-1.6147381,-1.6204309 Quadrupole=1.0802082,4.1944912,-5.2746995,12.0703762,11.7919949,-6.072072 PG=C01 [X(H28O14)] 0 0.3678462882 -1.1847897772 3.3530898258 0 1.0577325273 2.271366097 -0.2460624932 0 2.4392194923 -0.6318299196 -1.9938356123 0 -1.4325298525 2.0342264561 -2.6590418286 0 -1.7595702478 2.2645518222 -3.5370430413 0 -3.4497353238 1.5021589918 0.527127375 0 -2.9388512571 2.2959787148 0.2603555686 0 -1.8976869928 1.2077878391 -2.3954800931 0 -3.3353152142 0.8910222584 -0.2260991354 0 0.8395051638 2.296194629 0.7236443198 0 1.2740731766 3.0801908315 1.0825209589 0 2.6322166192 -0.0491503846 -2.7648287659 0 3.5852347801 0.0998489533 -2.7401309578 0 2.0340440951 -4.1459033623 0.1673378527 0 1.282429462 -4.0328968547 0.7880505688 0 2.7997558778 -4.3282655938 0.7256530611 0 -0.1569290192 -3.4659361439 1.7313926836 0 -0.8570041528 -4.0904121723 1.9589266818 0 -0.5527649561 -2.8346957814 1.0877300893 0 1.8565255766 -1.4717020189 -0.5891511482 0 2.0902711365 -0.9617941072 0.2230286706 0 2.0308364544 -2.4134069441 -0.373130822 0 -0.8541789434 -1.4313403474 -0.0033293944 0 -0.9122481411 -0.7217170787 0.6762945683 0 0.077731103 -1.4015698832 -0.3185756038 0 -2.6668064777 -0.1865667949 -1.6246337381 0 -3.1712394093 -0.8063434048 -2.1655468196 0 -2.0041192463 -0.7242769247 -1.129091506 0 1.2516275473 2.2148606559 -1.9330988214 0 0.3406431109 2.1081468656 -2.2746981084 0 1.7478824801 1.426572101 -2.2442598667 0 -1.1465263383 0.6350223268 1.8460753039 0 -0.4978093917 1.2755260966 1.4958844572 0 -2.0175996682 0.9297720566 1.5008211991 0 2.2906524839 0.0305331912 1.6640357624 0 1.6867705706 -0.4126710456 2.2966067863 0 1.8113011655 0.8375180573 1.3886644876 0 -1.6749016789 3.5162221644 -0.2945938859 0 -1.606288185 3.1235435585 -1.1886891028 0 0.208337788 -2.0423657297 2.9139652356 0 -0.8838138814 3.1818258792 0.1635164626 0 -0.2926324469 -0.5876026959 2.953019388 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:.3678,-1.1848,3.3531;1.0577,2.2714,-.2461;2.4392,-.6318,-1.9938;-1.4325,2.0342,-2.659;-1.7596,2.2646,-3.537;-3.4497,1.5022,.5271;-2.9389,2.296,.2604;-1.8977,1.2078,-2.3955;-3.3353,.891,-.2261;.8395,2.2962,.7236;1.2741,3.0802,1.0825;2.6322,-.0491,-2.7648;3.5852,.0998,-2.7401;2.034,-4.1459,.1673;1.2824,-4.0329,.7881;2.7998,-4.3283,.7257;-.1569,-3.4659,1.7314;-.857,-4.0904,1.9589;-.5528,-2.8347,1.0877;1.8565,-1.4717,-.5892;2.0903,-.9618,.223;2.0308,-2.4134,-.3731;-.8542,-1.4313,-.0033;-.9122,-.7217,.6763;.0777,-1.4016,-.3186;-2.6668,-.1866,-1.6246;-3.1712,-.8063,-2.1655;-2.0041,-.7243,-1.1291;1.2516,2.2149,-1.9331;.3406,2.1081,-2.2747;1.7479,1.4266,-2.2443;-1.1465,.635,1.8461;-.4978,1.2755,1.4959;-2.0176,.9298,1.5008;2.2907,.0305,1.664;1.6868,-.4127,2.2966;1.8113,.8375,1.3887;-1.6749,3.5162,-.2946;-1.6063,3.1235,-1.1887;.2083,-2.0424,2.914;-.8838,3.1818,.1635;-.2926,-.5876,2.953; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF354/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 CONF354 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 1285.7459403955 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) -0.0455282677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.037346 0.000000 5.760726 3.659476 0.000000 7.053308 3.475645 4.747715 0.000000 7.993609 4.332181 5.329198 0.964827 0.000000 5.457077 4.637539 6.751959 3.808397 4.467145 0.000000 5.710955 4.028616 6.525112 3.295512 3.976421 0.980979 0.000000 6.625943 3.806008 4.728030 0.984295 1.561727 3.322220 3.053137 0.000000 5.552747 4.604847 6.228099 3.293436 3.915598 0.976694 1.538741 2.621703 0.000000 4.387904 0.994269 4.303151 4.083300 4.990957 4.366543 3.806654 4.290197 4.506179 0.000000 4.915973 1.570393 4.959903 4.734874 5.586469 5.011289 4.363448 5.065812 5.267960 0.965553 0.000000 6.621630 3.769347 0.985492 4.568787 5.023676 7.087572 6.759302 4.715542 6.552901 4.569891 5.141929 0.000000 7.009224 4.162227 1.551020 5.378323 5.821336 7.882402 7.509301 5.604350 7.405425 4.935656 5.369970 0.964912 0.000000 4.657620 6.504263 4.145305 7.628864 8.319128 7.880475 8.138562 7.119590 7.372614 6.575487 7.323357 5.073342 5.374568 0.000000 3.940508 6.392465 4.543601 7.487552 8.223020 7.286859 7.625768 6.907444 6.826203 6.344898 7.119185 5.505916 5.901743 0.981315 0.000000 4.764352 6.894492 4.603177 8.357614 9.078726 8.549234 8.776601 7.902868 8.110850 6.908405 7.572337 5.524704 5.677749 0.965032 1.547067 0.000000 2.847616 6.188891 5.352520 7.152263 7.947538 6.080691 6.565265 6.473408 5.737334 5.933851 6.732056 6.298394 6.834701 2.776506 1.811930 3.239924 0.000000 3.447694 7.000030 6.200904 7.692078 8.450200 6.328440 6.928580 6.936483 5.977546 6.722560 7.531741 7.128837 7.705382 3.401622 2.439556 3.866450 0.965322 0.000000 2.949842 5.517660 4.827073 6.206343 6.989079 5.245476 5.718547 5.503021 4.832154 5.328885 6.190577 5.722375 6.355086 3.042691 2.212110 3.687987 0.984608 1.558322 0.000000 4.223713 3.842699 1.737255 5.233915 5.977107 6.184362 6.157330 4.953443 5.715722 4.117622 4.884001 2.712733 3.175677 2.784805 2.964117 3.283040 3.662771 4.551218 3.236412 0.000000 3.579631 3.426296 2.268288 5.449091 6.274450 6.070849 5.992207 5.240943 5.750794 3.525553 4.212190 3.170791 3.484583 3.185093 3.225450 3.476943 3.687248 4.635518 3.352776 0.987056 0.000000 4.261427 4.786458 2.442842 6.082905 6.801531 6.795498 6.875857 5.712814 6.303686 4.980214 5.733344 3.416370 3.786198 1.814844 2.128662 2.337787 3.212967 4.073139 2.997765 0.981762 1.570388 0.000000 3.580458 4.174250 3.930370 4.404254 5.192926 3.952685 4.278819 3.711643 3.405735 4.158314 5.105139 4.657390 5.435349 3.967343 3.458247 4.719622 2.763150 3.304712 1.802961 2.773578 2.990234 3.069938 0.000000 3.003050 3.700015 4.286025 4.357796 5.233352 3.377383 3.658772 3.758973 3.047375 3.489796 4.404489 4.985670 5.707389 4.545847 3.974042 5.175771 3.035536 3.605039 2.182473 3.135273 3.046015 3.553147 0.984290 0.000000 3.689483 3.802120 2.995934 4.423049 5.212932 4.646491 4.806953 3.876152 4.112592 3.916629 4.845667 3.786633 4.518935 3.405090 3.098355 4.131027 2.918740 3.645630 2.104536 1.800622 2.130036 2.200321 0.984237 1.559495 0.000000 5.914668 4.670555 5.138684 2.743239 3.238575 2.845145 3.128934 1.769173 1.887856 4.896196 5.790589 5.422045 6.357231 6.401992 6.017621 7.249884 5.321340 5.599759 4.340354 4.815011 5.161843 5.347235 2.731979 2.942640 3.273302 0.000000 6.566864 5.571438 5.615798 3.366821 3.647494 3.557701 3.945049 2.394061 2.582524 5.836029 6.739132 5.883246 6.841146 6.609840 6.242560 7.511042 5.598718 5.757784 4.642675 5.310946 5.780394 5.732103 3.230259 3.631290 3.784363 0.964968 0.000000 5.091978 4.373620 4.527647 3.205745 3.845924 3.128879 3.453438 2.312562 2.279620 4.543355 5.487417 4.962564 5.874990 5.449314 5.042202 6.285382 4.371633 4.709840 3.387417 3.969226 4.318411 4.439088 1.757738 2.109883 2.334473 0.986838 1.563056 0.000000 6.346848 1.699082 3.085079 2.786453 3.412099 5.353828 4.730532 3.338589 5.070152 2.689748 3.137397 2.779127 3.251199 6.744133 6.814696 7.230364 6.905359 7.703938 6.154613 3.970244 3.929802 4.945860 4.631761 4.484950 4.130773 4.606097 5.361293 4.459243 0.000000 6.520442 2.157828 3.462713 1.815854 2.455376 4.752306 4.149321 2.415648 4.380733 3.045371 3.617607 3.185195 3.844121 6.924182 6.926746 7.515101 6.882350 7.601320 6.044485 4.237250 4.327167 5.188175 4.372034 4.276239 4.026618 3.838365 4.565029 3.851357 0.978760 0.000000 6.328826 2.276571 2.185790 3.264400 3.830891 5.890801 5.384648 3.655258 5.495333 3.223329 3.745186 1.797441 2.319902 6.078666 6.262376 6.560867 6.585648 7.408733 5.878226 3.339338 3.450947 4.280961 4.467679 4.496785 3.807368 4.740847 5.402765 4.466237 0.982084 1.563903 0.000000 2.806445 3.451582 5.404387 4.726061 5.657663 2.792189 2.913025 4.345468 3.024936 2.821997 3.524367 6.000619 6.611298 5.982595 5.367375 6.439155 4.220227 4.735640 3.600914 4.403060 3.957393 4.930865 2.788480 1.806659 3.214378 3.877123 4.719122 3.381535 4.746492 4.621963 5.072967 0.000000 3.201832 2.538855 4.943915 4.325823 5.282099 3.115079 2.920024 4.136057 3.341334 1.851089 2.562665 5.450276 5.999774 6.129210 5.643548 6.547494 4.759530 5.397844 4.130803 4.175827 3.650195 4.847215 3.114766 2.198287 3.284868 4.071842 4.988736 3.627490 3.962424 3.951399 4.365161 0.976582 0.000000 3.686817 3.782743 5.874901 4.343568 5.218074 1.823930 2.062518 3.908048 2.172586 3.261006 3.954034 6.385519 7.075747 6.629968 6.002193 7.173197 4.778861 5.172919 4.060493 5.014370 4.699508 5.574798 3.031645 2.151526 3.624330 3.381738 4.217492 3.106847 4.912342 4.604826 5.333976 0.982266 1.558632 0.000000 2.833213 3.192162 3.720325 6.046972 6.960342 6.034094 5.869435 5.950444 5.997046 2.850155 3.266803 4.442731 4.591016 4.443937 4.277304 4.487636 4.268547 5.193929 4.077584 2.742632 1.761070 3.192240 3.848005 3.435125 3.298286 5.953056 6.722970 5.178452 4.334771 4.861341 4.185487 3.494674 3.058399 4.404124 0.000000 1.857925 3.750321 4.361434 6.346321 7.285345 5.760323 5.734063 6.122900 5.769316 3.245000 3.720807 5.161797 5.406993 4.311776 3.942749 4.363314 3.611249 4.484484 3.513276 3.078630 2.182676 3.353927 3.575447 3.078282 3.225850 5.863521 6.608029 5.045312 4.998368 5.391049 4.899594 3.054212 2.874640 4.019675 0.980433 0.000000 3.167374 2.301330 3.740932 5.323390 6.249011 5.372383 5.095502 5.311633 5.394255 1.874667 2.326353 4.325689 4.553894 5.135732 4.935725 5.301127 4.744588 5.632899 4.377731 3.040772 2.161956 3.704137 3.766982 3.218137 3.306577 5.493830 6.337224 4.830707 3.639288 4.146994 3.680916 2.999829 2.352730 3.831654 0.978178 1.550110 0.000000 6.291099 3.003217 6.084386 2.801012 3.476683 2.807438 1.842425 3.129253 3.106982 2.974478 3.283751 6.112709 6.732109 8.525129 8.179678 9.088424 7.426937 7.975475 6.595769 6.118589 5.873422 6.992794 5.023624 4.414113 5.220821 4.057527 4.942071 4.334352 3.597612 3.156883 4.459068 3.628079 3.100335 3.167125 5.631330 5.783715 4.707698 0.000000 6.564046 2.951569 5.578281 1.838135 2.505220 2.995198 2.135490 2.282844 2.983331 3.213010 3.668345 5.524050 6.204967 8.242311 7.966607 8.866081 7.351786 7.906331 6.464721 5.785050 5.687485 6.674701 4.766310 4.329652 4.906085 3.503081 4.341352 3.868791 3.089908 2.449691 3.904408 3.951445 3.442503 3.495036 5.735059 5.957880 4.852688 0.978933 0.000000 0.976581 5.414382 5.572518 7.097144 8.002356 5.625135 5.980608 6.571838 5.569762 4.900917 5.543516 6.488204 6.925411 3.911782 3.104094 4.090171 1.886386 2.498309 2.131244 3.913311 3.456942 3.776794 3.164317 2.829664 3.298029 5.684129 6.225009 4.793603 6.535018 6.645787 6.403984 3.185036 3.676684 3.973082 3.193003 2.285345 3.631772 6.688747 6.841875 0.000000 5.550438 2.183184 5.499154 3.095950 3.911839 3.088276 2.239929 3.387215 3.377786 2.016907 2.347632 5.601507 6.156472 7.887302 7.558762 8.383684 6.868722 7.490638 6.096089 5.452641 5.100815 6.331651 4.616278 3.937181 4.707919 4.209823 5.153867 4.264218 3.144984 2.932059 3.975441 3.063696 2.357580 2.854050 4.717991 4.906973 3.776296 0.973399 1.534218 6.004160 0.000000 0.976177 4.497923 5.651225 6.298300 7.239310 4.496594 4.750574 5.865669 4.642310 3.816823 4.405229 6.445034 6.922601 5.082809 4.363251 5.340092 3.129791 3.684618 2.931962 4.236447 3.642952 4.449196 3.125256 2.363342 3.391614 5.172276 5.876559 4.428487 5.840607 5.915838 5.935681 1.857222 2.374150 2.717870 2.952445 2.092729 2.984076 5.412859 5.714197 1.539101 4.726459 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:2.323,-2.1404,1.6856;-1.4499,1.1971,1.6663;.9437,3.0551,-.3857;-3.2364,1.002,-1.3087;-3.8814,1.3872,-1.9142;-2.6059,-2.6848,-.5922;-3.1157,-2.0427,-.0536;-2.6802,.3916,-1.8442;-2.3174,-2.1601,-1.3638;-1.2303,.3833,2.1936;-1.5479,.5442,3.0911;.2852,3.7849,-.4554;.6066,4.4763,.1359;4.3906,.8937,-1.1802;4.1726,-.0601,-1.1034;5.0845,1.0492,-.5278;3.3824,-1.6799,-.9172;3.6536,-2.4133,-1.4832;2.46,-1.4582,-1.1809;1.8568,1.5831,-.2528;1.8306,1.2593,.6792;2.7824,1.4556,-.5543;.7924,-.7762,-1.2496;.4233,-1.1989,-.441;1.0828,.1172,-.9558;-1.6204,-.8484,-2.5291;-1.5327,-.9177,-3.4875;-.7047,-.7655,-2.1706;-1.9058,2.4767,.6456;-2.3536,2.0357,-.1047;-1.1434,2.9581,.2563;-.3842,-2.0084,.9578;-.7349,-1.2272,1.4273;-1.1435,-2.3723,.452;1.6145,.5394,2.2718;1.9231,-.3786,2.119;.6392,.4706,2.3018;-3.7318,-.6102,.9276;-3.6922,.0019,.1646;2.7982,-2.0557,.8367;-2.937,-.3855,1.4427;1.3931,-2.2799,1.4235; 0.3828926 0.2550344 0.2201639 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= 1.14D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74485659093 -1070.74485659 1 1.067084857541e+03 -5.101442957406e+03 1.677899346165e+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. PT11281.600S Tue Nov 5 04:02:22 2024 -19.13161 -19.13129 -19.13045 -19.13012 -19.12456 -19.12115 -19.12092 -19.12030 -19.11793 -19.11698 -19.11490 -19.11458 -19.11388 -19.11311 -1.03152 -1.02591 -1.02294 -1.01790 -1.01633 -1.01085 -1.01047 -1.00866 -1.00553 -1.00450 -0.99659 -0.99437 -0.99051 -0.98909 -0.54808 -0.54380 -0.54059 -0.53885 -0.53709 -0.53488 -0.53011 -0.52855 -0.52721 -0.52565 -0.52445 -0.52151 -0.52012 -0.51701 -0.44244 -0.43108 -0.42922 -0.42515 -0.41426 -0.41061 -0.40492 -0.40217 -0.39449 -0.39376 -0.38360 -0.38305 -0.37823 -0.36777 -0.33232 -0.33032 -0.32956 -0.32772 -0.32509 -0.32442 -0.32297 -0.32113 -0.31933 -0.31846 -0.31698 -0.31678 -0.31289 -0.31261 -0.00086 0.02593 0.03700 0.04069 0.06009 0.06616 0.07218 0.07466 0.08821 0.09755 0.10168 0.10546 0.11064 0.11765 0.12049 0.12331 0.13018 0.13342 0.14065 0.14575 0.15405 0.15758 0.15800 0.16037 0.16843 0.17207 0.17535 0.17940 0.18379 0.18715 0.19155 0.19778 0.19918 0.20141 0.20192 0.21544 0.22013 0.22214 0.22689 0.23423 0.23726 0.23855 0.24090 0.24515 0.24876 0.25250 0.25730 0.26078 0.26132 0.26414 0.26832 0.27120 0.27606 0.27709 0.27808 0.28008 0.28080 0.28378 0.28703 0.29304 0.29525 0.29767 0.30528 0.30766 0.30858 0.32293 0.33714 0.34493 0.36168 0.37086 0.37943 0.39442 0.41081 0.42207 0.43849 0.45057 0.46139 0.47058 0.48063 0.48404 0.49632 0.49811 0.50476 0.52975 0.53153 0.53791 0.54354 0.55184 0.55762 0.56432 0.56797 0.57521 0.58049 0.58524 0.59403 0.59577 0.60659 0.61249 0.61385 0.62375 0.62750 0.63404 0.64084 0.65249 0.66019 0.66981 0.68285 0.69010 0.69636 0.71392 0.72031 0.74633 0.94268 0.94697 0.95134 0.96550 0.96914 0.97641 0.98168 0.98449 0.99282 0.99946 1.00522 1.01021 1.01774 1.02558 1.02860 1.03394 1.04122 1.04368 1.05371 1.05652 1.06435 1.07195 1.07432 1.08353 1.08592 1.09723 1.09932 1.10468 1.10577 1.11120 1.12087 1.12364 1.13597 1.14039 1.14613 1.15423 1.16816 1.17336 1.18563 1.19343 1.20196 1.22106 1.24289 1.24777 1.26605 1.27309 1.28104 1.28390 1.29258 1.29609 1.30578 1.31361 1.31839 1.31989 1.33670 1.34113 1.35448 1.36173 1.36658 1.36783 1.37591 1.39131 1.40127 1.40390 1.41233 1.42277 1.42669 1.43636 1.44917 1.45120 1.45418 1.46517 1.47451 1.48052 1.49042 1.49689 1.50007 1.51339 1.52400 1.53611 1.54398 1.54955 1.57965 1.58542 1.59364 1.59773 1.60476 1.61838 1.62578 1.63420 1.65100 1.66053 1.67004 1.67511 1.69333 1.70207 1.72138 1.72870 1.73588 1.74094 1.74509 1.75673 1.76466 1.77669 1.77771 1.79003 1.80069 1.80868 1.82704 1.83067 1.84769 1.86330 2.02004 2.02197 2.03353 2.04019 2.04881 2.05705 2.13463 2.20268 2.22894 2.24871 2.25670 2.28203 2.28568 2.30693 2.32354 2.33449 2.34123 2.36060 2.36453 2.36670 2.38317 2.41348 2.42115 2.43033 2.45618 2.47653 2.49664 2.53662 2.55242 2.56371 2.58377 2.59707 2.60507 2.63655 2.66459 2.68590 2.68907 2.70050 2.70779 2.71457 2.72670 2.73506 2.73869 2.74743 2.76144 2.77548 2.78479 2.79981 2.80662 2.81887 2.83182 2.84993 2.85776 2.87725 2.87922 2.88730 3.06520 3.07755 3.07935 3.08219 3.08809 3.09762 3.10034 3.10477 3.11121 3.11638 3.12353 3.12707 3.12949 3.13148 3.13464 3.14672 3.15012 3.15630 3.15942 3.16923 3.17365 3.18114 3.18350 3.19480 3.20082 3.21029 3.21550 3.22574 3.29328 3.30036 3.30758 3.31581 3.31745 3.32714 3.33456 3.33872 3.34921 3.35718 3.36135 3.36599 3.36875 3.39023 3.69044 3.69598 3.70838 3.71063 3.72381 3.72539 3.73467 3.73886 3.74649 3.77249 3.77365 3.79391 3.81457 3.82089 3.90595 3.90896 3.91198 3.91468 3.92695 3.93152 3.94188 3.94387 3.94807 3.95518 3.95966 3.96761 3.98746 4.00648 5.00827 5.00990 5.01155 5.02687 5.03312 5.03980 5.04642 5.04995 5.05821 5.06582 5.08771 5.12895 5.16083 5.25158 5.35234 5.37813 5.38853 5.39703 5.42580 5.43013 5.44533 5.45998 5.46309 5.48444 5.49896 5.52208 5.53419 5.55487 5.65023 5.65810 5.66618 5.67242 5.67897 5.69164 5.70909 5.71817 5.73087 5.74199 5.75996 5.78948 5.80043 5.82566 49.87824 49.87937 49.89385 49.90915 49.91006 49.91649 49.91850 49.93180 49.93463 49.94721 49.95282 49.95975 49.96792 49.99462 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 -0.739117 0.420155 0.432040 -0.758175 0.352601 -0.751753 0.365204 0.407975 0.380411 -0.764334 0.325701 -0.758726 0.319276 -0.726619 0.399675 0.318814 -0.718856 0.339860 0.366496 -0.894289 0.448451 0.452372 -0.780092 0.411903 0.401552 -0.760104 0.359797 0.412042 -0.807320 0.394212 0.425268 -0.842805 0.402475 0.418218 -0.781257 0.373133 0.402035 -0.722433 0.378924 0.375767 0.354964 0.366558 -0.00000 1.6781 1.9501 -5.2404 5.8379 -99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018 0.8350 -14.1072 13.2723 -12.8969 3.6956 16.0018 113.4356 58.9068 -58.7539 66.0186 40.8044 -65.8819 -85.8788 -7.4571 -7.4248 55.0835 -3266.8585 -2020.6914 -978.4584 -241.2529 273.3469 -47.2191 171.6332 -9.5148 100.8037 -988.2041 -811.2173 -584.2063 78.4895 -53.4854 -56.1844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF354 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7448566 RMSD=1.343e-09 Dipole=-0.2053583,-1.6147381,-1.6204309 Quadrupole=1.0802082,4.1944912,-5.2746995,12.0703762,11.7919949,-6.072072 PG=C01 [X(H28O14)] 0 0.3678462882 -1.1847897772 3.3530898258 0 1.0577325273 2.271366097 -0.2460624932 0 2.4392194923 -0.6318299196 -1.9938356123 0 -1.4325298525 2.0342264561 -2.6590418286 0 -1.7595702478 2.2645518222 -3.5370430413 0 -3.4497353238 1.5021589918 0.527127375 0 -2.9388512571 2.2959787148 0.2603555686 0 -1.8976869928 1.2077878391 -2.3954800931 0 -3.3353152142 0.8910222584 -0.2260991354 0 0.8395051638 2.296194629 0.7236443198 0 1.2740731766 3.0801908315 1.0825209589 0 2.6322166192 -0.0491503846 -2.7648287659 0 3.5852347801 0.0998489533 -2.7401309578 0 2.0340440951 -4.1459033623 0.1673378527 0 1.282429462 -4.0328968547 0.7880505688 0 2.7997558778 -4.3282655938 0.7256530611 0 -0.1569290192 -3.4659361439 1.7313926836 0 -0.8570041528 -4.0904121723 1.9589266818 0 -0.5527649561 -2.8346957814 1.0877300893 0 1.8565255766 -1.4717020189 -0.5891511482 0 2.0902711365 -0.9617941072 0.2230286706 0 2.0308364544 -2.4134069441 -0.373130822 0 -0.8541789434 -1.4313403474 -0.0033293944 0 -0.9122481411 -0.7217170787 0.6762945683 0 0.077731103 -1.4015698832 -0.3185756038 0 -2.6668064777 -0.1865667949 -1.6246337381 0 -3.1712394093 -0.8063434048 -2.1655468196 0 -2.0041192463 -0.7242769247 -1.129091506 0 1.2516275473 2.2148606559 -1.9330988214 0 0.3406431109 2.1081468656 -2.2746981084 0 1.7478824801 1.426572101 -2.2442598667 0 -1.1465263383 0.6350223268 1.8460753039 0 -0.4978093917 1.2755260966 1.4958844572 0 -2.0175996682 0.9297720566 1.5008211991 0 2.2906524839 0.0305331912 1.6640357624 0 1.6867705706 -0.4126710456 2.2966067863 0 1.8113011655 0.8375180573 1.3886644876 0 -1.6749016789 3.5162221644 -0.2945938859 0 -1.606288185 3.1235435585 -1.1886891028 0 0.208337788 -2.0423657297 2.9139652356 0 -0.8838138814 3.1818258792 0.1635164626 0 -0.2926324469 -0.5876026959 2.953019388 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:.3678,-1.1848,3.3531;1.0577,2.2714,-.2461;2.4392,-.6318,-1.9938;-1.4325,2.0342,-2.659;-1.7596,2.2646,-3.537;-3.4497,1.5022,.5271;-2.9389,2.296,.2604;-1.8977,1.2078,-2.3955;-3.3353,.891,-.2261;.8395,2.2962,.7236;1.2741,3.0802,1.0825;2.6322,-.0491,-2.7648;3.5852,.0998,-2.7401;2.034,-4.1459,.1673;1.2824,-4.0329,.7881;2.7998,-4.3283,.7257;-.1569,-3.4659,1.7314;-.857,-4.0904,1.9589;-.5528,-2.8347,1.0877;1.8565,-1.4717,-.5892;2.0903,-.9618,.223;2.0308,-2.4134,-.3731;-.8542,-1.4313,-.0033;-.9122,-.7217,.6763;.0777,-1.4016,-.3186;-2.6668,-.1866,-1.6246;-3.1712,-.8063,-2.1655;-2.0041,-.7243,-1.1291;1.2516,2.2149,-1.9331;.3406,2.1081,-2.2747;1.7479,1.4266,-2.2443;-1.1465,.635,1.8461;-.4978,1.2755,1.4959;-2.0176,.9298,1.5008;2.2907,.0305,1.664;1.6868,-.4127,2.2966;1.8113,.8375,1.3887;-1.6749,3.5162,-.2946;-1.6063,3.1235,-1.1887;.2083,-2.0424,2.914;-.8838,3.1818,.1635;-.2926,-.5876,2.953; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF354/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 CONF354 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 1285.7459403955 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) -0.0455282677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.037346 0.000000 5.760726 3.659476 0.000000 7.053308 3.475645 4.747715 0.000000 7.993609 4.332181 5.329198 0.964827 0.000000 5.457077 4.637539 6.751959 3.808397 4.467145 0.000000 5.710955 4.028616 6.525112 3.295512 3.976421 0.980979 0.000000 6.625943 3.806008 4.728030 0.984295 1.561727 3.322220 3.053137 0.000000 5.552747 4.604847 6.228099 3.293436 3.915598 0.976694 1.538741 2.621703 0.000000 4.387904 0.994269 4.303151 4.083300 4.990957 4.366543 3.806654 4.290197 4.506179 0.000000 4.915973 1.570393 4.959903 4.734874 5.586469 5.011289 4.363448 5.065812 5.267960 0.965553 0.000000 6.621630 3.769347 0.985492 4.568787 5.023676 7.087572 6.759302 4.715542 6.552901 4.569891 5.141929 0.000000 7.009224 4.162227 1.551020 5.378323 5.821336 7.882402 7.509301 5.604350 7.405425 4.935656 5.369970 0.964912 0.000000 4.657620 6.504263 4.145305 7.628864 8.319128 7.880475 8.138562 7.119590 7.372614 6.575487 7.323357 5.073342 5.374568 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3.642952 4.449196 3.125256 2.363342 3.391614 5.172276 5.876559 4.428487 5.840607 5.915838 5.935681 1.857222 2.374150 2.717870 2.952445 2.092729 2.984076 5.412859 5.714197 1.539101 4.726459 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:2.323,-2.1404,1.6856;-1.4499,1.1971,1.6663;.9437,3.0551,-.3857;-3.2364,1.002,-1.3087;-3.8814,1.3872,-1.9142;-2.6059,-2.6848,-.5922;-3.1157,-2.0427,-.0536;-2.6802,.3916,-1.8442;-2.3174,-2.1601,-1.3638;-1.2303,.3833,2.1936;-1.5479,.5442,3.0911;.2852,3.7849,-.4554;.6066,4.4763,.1359;4.3906,.8937,-1.1802;4.1726,-.0601,-1.1034;5.0845,1.0492,-.5278;3.3824,-1.6799,-.9172;3.6536,-2.4133,-1.4832;2.46,-1.4582,-1.1809;1.8568,1.5831,-.2528;1.8306,1.2593,.6792;2.7824,1.4556,-.5543;.7924,-.7762,-1.2496;.4233,-1.1989,-.441;1.0828,.1172,-.9558;-1.6204,-.8484,-2.5291;-1.5327,-.9177,-3.4875;-.7047,-.7655,-2.1706;-1.9058,2.4767,.6456;-2.3536,2.0357,-.1047;-1.1434,2.9581,.2563;-.3842,-2.0084,.9578;-.7349,-1.2272,1.4273;-1.1435,-2.3723,.452;1.6145,.5394,2.2718;1.9231,-.3786,2.119;.6392,.4706,2.3018;-3.7318,-.6102,.9276;-3.6922,.0019,.1646;2.7982,-2.0557,.8367;-2.937,-.3855,1.4427;1.3931,-2.2799,1.4235; 0.3828926 0.2550344 0.2201639 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= 6.59D-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= 864 860 861 861 864 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75572052347 -1070.78259522235 -0.026874698880 -1070.78270759523 -0.000112372885 -1070.78272850555 -0.000020910316 -1070.78273937517 -0.000010869620 -1070.78273945664 -0.000000081468 -1070.78273948549 -0.000000028857 -1070.78273948581 -0.000000000320 -1070.78273948579 0.000000000023 -1070.78273949 9 1.066985983202e+03 -5.101803634600e+03 1.678321014803e+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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0.23187 0.23490 0.23739 0.24139 0.24451 0.24754 0.25088 0.25656 0.25741 0.25950 0.26266 0.26826 0.27252 0.27379 0.27563 0.27647 0.27721 0.27920 0.28281 0.28795 0.29119 0.29177 0.29795 0.30221 0.30375 0.31041 0.32332 0.33369 0.34860 0.35697 0.36871 0.38286 0.39571 0.40697 0.41900 0.42967 0.44274 0.45309 0.45394 0.45978 0.47005 0.47918 0.48425 0.49460 0.50075 0.50307 0.50910 0.51878 0.52068 0.52631 0.52720 0.53192 0.54056 0.54435 0.54577 0.55183 0.55415 0.55831 0.56609 0.57257 0.57569 0.57795 0.58642 0.58798 0.59942 0.60274 0.60746 0.61804 0.62142 0.63163 0.63556 0.64445 0.64934 0.65606 0.66272 0.67518 0.68010 0.68731 0.69458 0.70249 0.71317 0.71506 0.72452 0.73371 0.73925 0.74475 0.74893 0.75226 0.75526 0.76677 0.77090 0.77733 0.77954 0.79217 0.80068 0.80871 0.81627 0.82063 0.82277 0.82588 0.83957 0.84148 0.84649 0.85472 0.85875 0.86108 0.86320 0.87127 0.87950 0.88381 0.88935 0.89916 0.90474 0.90790 0.91389 0.91579 0.92118 0.92655 0.92865 0.93252 0.93625 0.94314 0.95381 0.95706 0.95988 0.96864 0.97266 0.98065 0.98361 0.98585 0.98887 0.99121 0.99637 1.00140 1.00628 1.01749 1.02001 1.02842 1.03277 1.03851 1.04272 1.04609 1.04826 1.05230 1.05283 1.05743 1.06060 1.06458 1.07234 1.07962 1.08698 1.08879 1.09244 1.09436 1.10290 1.10786 1.11174 1.11571 1.12326 1.12911 1.13260 1.13673 1.14149 1.15162 1.15870 1.16601 1.16948 1.17375 1.18747 1.19355 1.19812 1.20441 1.20570 1.21652 1.22886 1.22985 1.23900 1.24178 1.24667 1.25384 1.26006 1.26336 1.26857 1.27616 1.28413 1.29060 1.29880 1.30381 1.31264 1.31781 1.32430 1.33238 1.34693 1.35647 1.36319 1.37172 1.37639 1.37790 1.38671 1.39387 1.40489 1.41844 1.42239 1.43140 1.43785 1.45374 1.45768 1.46221 1.47261 1.47619 1.48631 1.49456 1.50533 1.50904 1.51907 1.52732 1.53464 1.53702 1.54625 1.54947 1.55843 1.56520 1.57361 1.57974 1.59006 1.60402 1.61132 1.61562 1.62472 1.64361 1.65758 1.67286 1.68623 1.69455 1.70128 1.71636 1.72383 1.73122 1.73978 1.75257 1.76513 1.77937 1.78879 1.79956 1.81344 1.82327 1.84436 1.84798 1.88873 1.90851 1.91014 1.91950 1.97142 1.97494 2.00614 2.01429 2.03693 2.04456 2.05624 2.08317 2.10956 2.11115 2.14111 2.15191 2.17370 2.18744 2.20270 2.23268 2.23638 2.24948 2.25719 2.27472 2.28000 2.28349 2.30601 2.31732 2.34047 2.35780 2.35791 2.37993 2.41804 2.42091 2.71462 2.72116 2.72217 2.73228 2.74456 2.74923 2.75465 2.76717 2.78065 2.79473 2.79781 2.80848 2.82256 2.83010 2.85273 2.85620 2.88612 2.89135 2.90520 2.91199 2.92773 2.94915 2.96116 2.98390 2.98783 3.01503 3.03574 3.06733 3.11590 3.12226 3.13944 3.15945 3.16538 3.17041 3.18214 3.19564 3.20187 3.21415 3.23037 3.23685 3.24441 3.25388 3.26279 3.26637 3.28102 3.28582 3.29214 3.31015 3.31475 3.31915 3.33856 3.34177 3.35357 3.35889 3.35931 3.36572 3.37880 3.38440 3.38802 3.39334 3.40267 3.41016 3.42004 3.42278 3.43534 3.45136 3.45416 3.45642 3.46158 3.46426 3.46970 3.47969 3.48069 3.48977 3.49789 3.50571 3.51239 3.52024 3.52471 3.52817 3.54570 3.54844 3.55901 3.56150 3.57644 3.58118 3.58269 3.59161 3.60481 3.61008 3.61760 3.62143 3.62935 3.64056 3.64875 3.67441 3.72695 3.73312 3.77934 3.81997 3.82795 3.83454 3.86833 3.90797 3.91523 3.92550 3.93602 3.94910 3.95630 3.96710 4.00026 4.01523 4.01837 4.03865 4.04372 4.04561 4.06054 4.07825 4.11746 4.13218 4.13553 4.14368 4.15186 4.16004 4.17333 4.17790 4.18578 4.19911 4.20415 4.21190 4.21776 4.22669 4.23339 4.24445 4.25499 4.26326 4.26801 4.29417 4.29874 4.31711 4.33229 4.34192 4.35174 4.35864 4.36693 4.37147 4.38523 4.39343 4.40729 4.41563 4.43571 4.46322 4.46941 4.48071 4.63497 4.63887 4.65167 4.65732 4.66415 4.66881 4.72497 4.75245 4.76033 4.76245 4.77302 4.78995 4.81117 4.82520 4.84495 4.85745 4.87550 4.88010 4.89627 4.90098 4.90879 4.91787 4.92027 4.92901 4.94255 4.95390 4.98871 5.02527 5.02729 5.02958 5.03844 5.04297 5.04666 5.06248 5.08289 5.09757 5.10432 5.10833 5.14283 5.15162 5.16267 5.17169 5.17605 5.18521 5.19283 5.20516 5.21852 5.22580 5.23020 5.23661 5.24325 5.25273 5.25915 5.27079 5.27618 5.29033 5.29190 5.29704 5.29969 5.30526 5.31241 5.31949 5.32797 5.33818 5.34205 5.35413 5.35772 5.36333 5.36755 5.37658 5.38262 5.38679 5.38784 5.39691 5.40102 5.40834 5.41515 5.42169 5.42626 5.43210 5.43850 5.44291 5.45910 5.46579 5.47216 5.47777 5.48257 5.48604 5.49327 5.50238 5.51587 5.52899 5.54170 5.55792 5.56196 5.56905 5.57732 5.58266 5.58708 5.58839 5.59488 5.59731 5.59904 5.60519 5.60970 5.61266 5.62218 5.62548 5.63873 5.64289 5.65092 5.65444 5.66779 5.68469 5.69586 5.70120 5.70945 5.71121 5.72775 5.73303 5.74615 5.75693 5.76470 5.77221 5.77956 5.78931 5.80028 5.80585 5.84608 5.86417 5.88033 5.89880 5.91071 5.91475 5.94649 5.95615 5.97176 5.97727 5.99921 6.02992 6.94386 6.95266 6.95666 6.96348 6.97259 6.97998 6.98456 6.99288 6.99566 7.00282 7.00674 7.01404 7.01691 7.02600 7.02965 7.03568 7.04156 7.07048 7.07629 7.07979 7.09139 7.09809 7.10535 7.10841 7.12909 7.14325 7.15761 7.17610 14.35917 14.36929 14.37119 14.37331 14.37457 14.37883 14.38120 14.38526 14.38602 14.38725 14.38991 14.39055 14.39358 14.39400 14.40133 14.40403 14.41326 14.41590 14.41753 14.42102 14.42434 14.43148 14.43871 14.44463 14.45164 14.45263 14.45671 14.46253 14.46516 14.46674 14.47669 14.47828 14.48023 14.48940 14.49898 14.51284 14.52070 14.52390 14.54487 14.54961 14.57657 14.60908 14.67222 14.67510 14.68193 14.68901 14.69119 14.70117 14.70511 14.70667 14.70810 14.71441 14.72141 14.72702 14.78117 14.78692 15.05736 15.05887 15.06140 15.06626 15.06784 15.06918 15.07191 15.07207 15.07679 15.08093 15.09028 15.09398 15.09589 15.11711 49.99960 50.01927 50.02229 50.03153 50.03442 50.04148 50.05622 50.05858 50.06440 50.07283 50.08349 50.10756 50.11346 50.13585 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 -0.784347 0.524704 0.512746 -0.755717 0.307511 -0.818905 0.404375 0.451494 0.388124 -0.816619 0.289133 -0.823975 0.296035 -0.777236 0.475225 0.288169 -0.749298 0.294409 0.438601 -0.932658 0.481885 0.460632 -0.898362 0.490756 0.442666 -0.763044 0.319865 0.472463 -0.918970 0.451970 0.469709 -0.830823 0.406865 0.423421 -0.855387 0.411132 0.442105 -0.775668 0.406741 0.396063 0.381436 0.372777 -0.00000 1.6174 1.8757 -5.1071 5.6760 -98.1179 -112.8129 -86.1340 -12.4648 3.4845 15.3577 0.9037 -13.7913 12.8876 -12.4648 3.4845 15.3577 109.6656 56.7642 -56.9831 63.3228 39.0649 -63.4862 -83.2045 -7.1753 -7.3668 53.2052 -3236.4559 -1996.4482 -971.6251 -233.2183 263.6827 -44.4579 166.3831 -8.1257 98.1957 -973.9537 -799.4503 -576.7354 72.4933 -51.9347 -54.9416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF354 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7827395 RMSD=3.415e-09 Dipole=-0.2104513,-1.5689672,-1.5750622 Quadrupole=0.91895,4.1642859,-5.0832359,11.6156425,11.4403295,-5.8177298 PG=C01 [X(H28O14)] 0 0.3678462882 -1.1847897772 3.3530898258 0 1.0577325273 2.271366097 -0.2460624932 0 2.4392194923 -0.6318299196 -1.9938356123 0 -1.4325298525 2.0342264561 -2.6590418286 0 -1.7595702478 2.2645518222 -3.5370430413 0 -3.4497353238 1.5021589918 0.527127375 0 -2.9388512571 2.2959787148 0.2603555686 0 -1.8976869928 1.2077878391 -2.3954800931 0 -3.3353152142 0.8910222584 -0.2260991354 0 0.8395051638 2.296194629 0.7236443198 0 1.2740731766 3.0801908315 1.0825209589 0 2.6322166192 -0.0491503846 -2.7648287659 0 3.5852347801 0.0998489533 -2.7401309578 0 2.0340440951 -4.1459033623 0.1673378527 0 1.282429462 -4.0328968547 0.7880505688 0 2.7997558778 -4.3282655938 0.7256530611 0 -0.1569290192 -3.4659361439 1.7313926836 0 -0.8570041528 -4.0904121723 1.9589266818 0 -0.5527649561 -2.8346957814 1.0877300893 0 1.8565255766 -1.4717020189 -0.5891511482 0 2.0902711365 -0.9617941072 0.2230286706 0 2.0308364544 -2.4134069441 -0.373130822 0 -0.8541789434 -1.4313403474 -0.0033293944 0 -0.9122481411 -0.7217170787 0.6762945683 0 0.077731103 -1.4015698832 -0.3185756038 0 -2.6668064777 -0.1865667949 -1.6246337381 0 -3.1712394093 -0.8063434048 -2.1655468196 0 -2.0041192463 -0.7242769247 -1.129091506 0 1.2516275473 2.2148606559 -1.9330988214 0 0.3406431109 2.1081468656 -2.2746981084 0 1.7478824801 1.426572101 -2.2442598667 0 -1.1465263383 0.6350223268 1.8460753039 0 -0.4978093917 1.2755260966 1.4958844572 0 -2.0175996682 0.9297720566 1.5008211991 0 2.2906524839 0.0305331912 1.6640357624 0 1.6867705706 -0.4126710456 2.2966067863 0 1.8113011655 0.8375180573 1.3886644876 0 -1.6749016789 3.5162221644 -0.2945938859 0 -1.606288185 3.1235435585 -1.1886891028 0 0.208337788 -2.0423657297 2.9139652356 0 -0.8838138814 3.1818258792 0.1635164626 0 -0.2926324469 -0.5876026959 2.953019388