Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF20 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2762,-.2414,-1.9987;-1.6301,1.0533,.6963;-1.4394,-2.1339,2.6236;2.8197,-1.4409,.3925;3.195,-.6358,-.0738;1.1357,1.6397,2.4239;.2625,1.3037,2.1497;3.356,-2.1962,.1374;1.6055,.8583,2.7547;-1.0375,.4685,1.2066;-1.5922,-.1954,1.671;-2.241,-1.7068,2.2254;-2.937,-1.7447,2.8852;2.0648,2.6961,.2822;2.4801,3.5391,.4834;.7873,-2.0654,3.2081;.581,.4153,-2.6158;.5106,-.2239,-1.8168;-.1724,.1874,-3.2661;.1529,2.616,-1.6238;-.7489,2.5989,-1.2592;.7891,2.7709,-.8879;.0188,-2.6651,3.169;.1199,-3.3049,3.8751;.4168,1.4011,-2.2347;-2.3708,-2.2156,-.5889;-1.4095,-2.1847,-.6955;-2.5083,-2.1906,.3727;2.2235,-.9741,2.9835;2.9681,-1.0607,3.5835;2.5531,-1.1867,2.0824;-1.4564,-.0967,-4.0315;-1.4929,-.8101,-4.6719;-2.2096,-.2014,-3.4137;3.5966,.7155,-.7978;3.4948,.7596,-1.7512;3.1318,1.4966,-.4293;-2.4337,1.9568,-.6286;-2.8293,1.2453,-1.1804;-3.119,2.611,-.4719;.3018,-1.053,-.5729;1.162,-1.3527,-.2076;-2.9845,-1.0187,-1.4298;-.1217,-.4791,.1126;-4.2024,-.3837,-2.2114;1.7431,2.3099,1.1591; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521535/Gau-2067081.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521535/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 14 14 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 32 32 35 35 38 38 41 41 34 39 43 45 10 38 12 23 5 8 31 42 35 7 9 46 10 11 44 12 13 15 22 37 46 23 29 18 19 25 41 32 21 22 25 38 24 27 28 43 30 31 33 34 36 37 39 40 42 44 1.7724 1.7549 1.0064 0.961 0.9765 1.7937 0.9917 1.645 1.0032 0.9608 1.7296 1.7652 1.5847 0.9749 0.9699 1.555 1.8102 0.9819 1.7127 1.7356 0.9598 0.9611 1.7326 1.756 1.0107 0.9756 1.8177 1.0257 1.0209 1.0696 1.5093 1.5216 0.9729 0.9851 1.3851 1.9101 0.9582 0.9677 0.9717 1.5863 0.9602 0.9828 0.9594 0.9797 0.9599 0.9808 0.9835 0.9603 0.9815 0.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 34 34 34 39 39 43 10 5 5 5 8 8 31 7 7 9 6 2 2 2 7 7 11 10 3 3 11 15 15 15 22 22 37 18 18 19 21 21 22 20 3 3 16 27 27 28 16 16 30 19 19 33 5 5 36 2 2 2 21 21 39 18 18 42 4 1 1 1 1 1 1 2 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 42 39 43 45 43 45 45 38 8 31 42 31 42 42 9 46 46 10 7 11 44 11 44 44 12 11 13 13 22 37 46 37 46 46 19 25 25 22 25 25 38 16 24 24 28 43 43 30 31 31 33 34 34 36 37 37 21 39 40 39 40 40 42 44 44 41 101.5299 107.1168 113.9915 108.4786 118.3071 106.862 163.642 107.381 113.1923 98.8107 117.4478 118.2436 100.3734 104.6071 105.6413 115.8101 161.5678 115.5798 108.0084 108.7837 118.1177 101.7772 103.3026 161.9879 101.6029 107.0357 121.6729 114.9372 114.926 106.9183 101.7305 111.5961 106.4969 107.8439 106.6322 108.6231 108.7522 109.0553 110.1448 161.3058 120.8689 123.6105 107.3263 104.4006 107.5674 116.77 118.7729 104.384 107.0525 120.4465 110.577 108.1969 117.7767 112.789 106.6367 91.0353 103.3093 122.8463 114.3737 117.0232 107.296 110.6852 108.1609 107.1266 164.772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 4 23 17 17 14 17 4 1 14 1 1 10 6 12 4 23 17 17 14 17 4 1 14 1 1 10 6 3 5 16 18 19 22 25 31 34 37 39 43 44 46 3 5 16 18 19 22 25 31 34 37 39 43 44 46 23 35 29 41 32 20 20 29 32 35 38 26 41 14 23 35 29 41 32 20 20 29 32 35 38 26 41 14 6 1 1 1 2 2 1 2 4 1 3 2 1 1 6 1 1 1 2 2 1 2 4 1 3 2 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 -2 172.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2987 172.8971 176.1477 170.0048 179.7908 176.692 168.4197 167.6678 171.2949 169.2841 178.3568 173.2903 174.1449 183.5293 176.6039 186.4396 185.0862 179.3156 193.537 175.0534 178.603 187.5525 185.4685 173.8992 185.7778 182.0835 180.6656 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 34 34 39 39 45 45 39 39 43 43 45 45 34 34 34 43 43 43 45 45 45 38 38 38 10 10 10 5 5 8 8 42 42 8 8 31 31 42 42 7 7 7 9 9 9 2 2 7 7 11 11 11 11 13 13 5 8 31 9 46 6 6 6 2 7 44 10 10 15 15 37 37 46 46 15 15 22 22 46 46 18 18 19 19 18 18 25 25 19 19 25 25 3 3 24 24 22 25 20 20 20 18 44 1 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 6 6 7 7 7 10 10 10 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 20 20 21 21 21 41 41 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 38 38 38 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 41 41 41 41 41 41 23 23 23 23 42 42 42 7 7 10 10 10 11 11 11 12 12 20 20 20 20 20 20 35 35 35 35 35 35 20 20 20 20 32 32 32 32 41 41 41 41 29 29 29 29 21 21 38 38 38 42 42 27 28 27 28 27 28 19 33 19 33 19 33 2 21 40 2 21 40 2 21 40 7 11 44 21 39 40 16 30 16 30 16 30 36 37 36 37 36 37 15 22 37 15 22 37 18 42 18 42 18 42 16 24 16 24 41 41 41 10 10 2 11 44 12 12 12 3 13 21 25 21 25 21 25 5 36 5 36 5 36 21 22 21 22 33 34 33 34 42 44 42 44 30 31 30 31 38 38 2 39 40 4 4 36.7721 152.6859 -70.4011 45.5128 159.2984 -84.7878 49.2816 -178.669 -62.3842 69.6652 177.686 -50.2647 -108.6005 -15.0383 121.222 2.6108 96.173 -127.5667 123.5075 -142.9303 -6.67 103.6168 -121.5518 -10.0753 -50.5894 64.778 -174.1326 147.3122 -83.9631 -83.4917 45.233 44.9363 173.661 65.7683 -171.5282 -160.388 -37.6845 -57.1571 65.5464 137.0384 10.5648 -98.0318 -108.9987 124.5277 15.9311 32.9128 154.2986 -90.1068 31.279 146.334 -92.2802 8.6463 153.2648 -118.943 25.6755 -23.4908 -138.7305 92.2002 -73.8002 48.8972 -105.1477 124.7318 12.528 124.7213 -101.7699 9.5846 56.5774 175.1385 -100.6602 142.5618 135.8127 19.0348 24.7484 -92.0295 137.6713 -94.8018 -96.4858 31.041 19.066 146.5929 -62.0166 55.7677 52.6196 170.4038 -83.8162 42.4335 163.9761 -69.7742 142.623 -100.8712 -102.5696 13.9363 154.0614 -87.9121 -0.3313 117.6953 -103.6003 16.5354 62.747 -42.38 -169.0698 48.4021 -69.3064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1486.0509743387 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.09D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 48 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00044 0.00107 0.00168 0.00265 0.00336 0.00345 0.00393 0.00461 0.00511 0.00555 0.00613 0.00618 0.00647 0.00685 0.00772 0.00810 0.00911 0.01018 0.01225 0.01359 0.01438 0.01566 0.01681 0.01887 0.01954 0.02067 0.02109 0.02437 0.02551 0.02683 0.02786 0.02978 0.03002 0.03104 0.03320 0.03395 0.03573 0.03803 0.03881 0.04178 0.04248 0.04406 0.04486 0.04734 0.04780 0.05088 0.05103 0.05302 0.05474 0.05588 0.05698 0.05796 0.05913 0.06029 0.06163 0.06265 0.06333 0.06468 0.06603 0.06838 0.06937 0.07084 0.07091 0.07119 0.07472 0.07543 0.07790 0.07818 0.08061 0.08214 0.08284 0.08818 0.08899 0.08977 0.09178 0.09487 0.09915 0.10020 0.10348 0.10697 0.11161 0.11172 0.11335 0.11533 0.11673 0.11915 0.12612 0.12685 0.13702 0.14599 0.14948 0.15429 0.16132 0.16956 0.17758 0.18496 0.18976 0.26841 0.34196 0.38078 0.40563 0.42852 0.43700 0.45961 0.46217 0.47342 0.47604 0.48306 0.48766 0.49228 0.49579 0.49761 0.50454 0.50788 0.51286 0.51452 0.51949 0.53023 0.53356 0.53805 0.54988 0.55215 0.55297 0.55334 0.55372 0.55502 0.55630 0.55875 0.57420 0.58663 1.62265 -3.25841638e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 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1.85775 2.71525 3.58220 1.81688 1.83594 1.84279 3.07269 1.82093 1.85898 1.81722 1.85383 1.81663 1.85372 1.86124 1.82104 1.85184 1.86648 1.74409 1.85012 2.01949 1.88912 2.08170 1.86446 2.85906 1.87088 1.96417 1.73521 2.08243 2.05400 1.72786 1.83560 1.89280 2.10869 2.84369 2.04658 1.87805 1.93066 2.06596 1.68297 1.83618 2.78505 1.76798 1.86857 2.17126 2.05744 2.10630 1.87037 1.68118 1.92994 1.79863 1.90231 1.84616 1.90438 1.89985 1.91498 2.00053 2.83373 2.20661 2.18801 1.87500 1.82698 1.94383 2.04731 2.07732 1.86494 1.87228 2.22400 2.00263 1.90622 2.25145 2.11349 1.88430 1.56257 1.79720 2.14821 2.04850 2.02929 1.86629 1.93051 1.90769 1.87462 2.89761 2.98721 2.96045 2.99258 3.06497 2.98176 3.12353 3.04105 2.86769 2.86014 2.92903 2.93791 3.08398 2.98433 3.00198 3.25385 3.05134 3.22537 3.26402 3.11316 3.34123 3.06258 3.10410 3.30656 3.28308 3.01427 3.25238 3.17763 3.18385 0.65891 2.73860 -1.16451 0.91518 2.82939 -1.37410 0.91157 -2.76424 -1.01121 1.59617 -3.11258 -0.50520 -1.94077 -0.34038 2.07102 -0.03402 1.56637 -2.30542 2.07984 -2.60296 -0.19156 1.79870 -2.10367 -0.10671 -0.90595 1.15403 -3.02698 2.52532 -1.45940 -1.46718 0.83130 0.75048 3.04896 -0.11082 -2.99269 2.28327 -0.59861 -2.24090 1.16041 2.26713 0.00156 -1.74586 -1.93946 2.07815 0.33074 0.48098 2.62108 -1.66800 0.47209 2.47504 -1.66804 0.16260 -3.12700 -2.12439 0.86920 -0.26843 -2.27867 1.73545 -1.40471 0.87376 -1.69466 2.29032 0.35040 2.27498 -1.63722 0.21592 0.90578 2.99952 -1.59489 2.58169 2.43995 0.33335 0.60852 -1.49809 2.34597 -0.60967 -1.68464 1.64291 0.26482 -2.69082 -1.15047 0.95919 0.85836 2.96802 -1.80380 0.71038 2.52261 -1.24638 2.55573 -1.68317 -1.72121 0.32308 2.55831 -1.60937 -0.51168 1.60382 -1.96226 0.23970 1.16289 -0.65905 -2.90013 0.78232 -1.29831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001535 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.573564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 14 14 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 32 32 35 35 38 38 41 41 34 39 43 45 10 38 12 23 5 8 31 42 35 7 9 46 10 11 44 12 13 15 22 37 46 23 29 18 19 25 41 32 21 22 25 38 24 27 28 43 30 31 33 34 36 37 39 40 42 44 1.7864 1.7908 1.0042 0.9638 0.9774 1.8263 0.9886 1.6968 0.9937 0.9635 1.7651 1.8249 1.6645 0.9767 0.9728 1.6127 1.8122 0.9806 1.7552 1.7914 0.9628 0.9635 1.7754 1.7834 1.0039 0.9778 1.829 1.0173 1.0124 1.0534 1.5632 1.5549 0.9748 0.9831 1.4369 1.8956 0.9614 0.9715 0.9752 1.6261 0.9636 0.9837 0.9616 0.981 0.9613 0.9809 0.9849 0.9637 0.9799 0.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 34 34 34 39 39 43 10 5 5 5 8 8 31 7 7 9 6 2 2 2 7 7 11 10 3 3 11 15 15 15 22 22 37 18 18 19 21 21 22 20 3 3 16 27 27 28 16 16 30 19 19 33 5 5 36 2 2 2 21 21 39 18 18 42 4 1 1 1 1 1 1 2 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 42 39 43 45 43 45 45 38 8 31 42 31 42 42 9 46 46 10 7 11 44 11 44 44 12 11 13 13 22 37 46 37 46 46 19 25 25 22 25 25 38 16 24 24 28 43 43 30 31 31 33 34 34 36 37 37 21 39 40 39 40 40 42 44 44 41 99.9284 106.0066 115.7095 108.242 119.2658 106.8269 163.8038 107.1933 112.5381 99.4321 119.3075 117.6906 98.9941 105.176 108.4579 120.8199 162.9236 117.2658 107.6042 110.6247 118.3725 96.4116 105.2061 159.5691 101.2998 107.0601 124.4058 117.8872 120.6725 107.1631 96.3461 110.5691 103.0448 108.9961 105.7788 109.1173 108.8548 109.7182 114.6194 162.3592 126.4328 125.364 107.4283 104.6785 111.3668 117.3003 119.0248 106.8663 107.2742 127.4358 114.7479 109.2175 129.0112 121.0898 107.9596 89.53 102.9649 123.0848 117.3704 116.271 106.9318 110.616 109.3037 107.4096 166.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 23 17 17 14 17 4 1 14 1 1 10 6 12 4 23 17 17 14 17 4 1 14 1 1 10 3 5 16 18 19 22 25 31 34 37 39 43 44 46 3 5 16 18 19 22 25 31 34 37 39 43 44 23 35 29 41 32 20 20 29 32 35 38 26 41 14 23 35 29 41 32 20 20 29 32 35 38 26 41 6 1 1 1 2 2 1 2 4 1 3 2 1 1 6 1 1 1 2 2 1 2 4 1 3 2 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 -2 171.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6247 171.4647 175.6055 170.8307 178.967 174.2512 164.295 163.8639 167.8336 168.3355 176.7018 170.9874 172.0063 186.4166 174.8214 184.8137 187.0158 178.3535 191.4407 175.4681 177.8627 189.4503 188.1025 172.7084 186.3493 182.067 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 34 34 39 39 45 45 39 39 43 43 45 45 34 34 34 43 43 43 45 45 45 38 38 38 10 10 10 5 5 8 8 42 42 8 8 31 31 42 42 7 7 7 9 9 9 2 2 7 7 11 11 11 11 13 13 5 8 31 9 46 6 6 6 2 7 44 10 10 15 15 37 37 46 46 15 15 22 22 46 46 18 18 19 19 18 18 25 25 19 19 25 25 3 3 24 24 22 25 20 20 20 18 1 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 6 6 7 7 7 10 10 10 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 20 20 21 21 21 41 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 38 38 38 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 41 41 41 41 41 41 23 23 23 23 42 42 42 7 7 10 10 10 11 11 11 12 12 20 20 20 20 20 20 35 35 35 35 35 35 20 20 20 20 32 32 32 32 41 41 41 41 29 29 29 29 21 21 38 38 38 42 27 28 27 28 27 28 19 33 19 33 19 33 2 21 40 2 21 40 2 21 40 7 11 44 21 39 40 16 30 16 30 16 30 36 37 36 37 36 37 15 22 37 15 22 37 18 42 18 42 18 42 16 24 16 24 41 41 41 10 10 2 11 44 12 12 12 3 13 21 25 21 25 21 25 5 36 5 36 5 36 21 22 21 22 33 34 33 34 42 44 42 44 30 31 30 31 38 38 2 39 40 4 37.7685 156.9204 -66.7071 52.4448 162.1309 -78.7172 52.2382 -158.3443 -57.9317 91.4858 -178.3354 -28.9178 -111.2077 -19.5118 118.6519 -1.9549 89.741 -132.0953 119.1607 -149.1433 -10.9797 103.0489 -120.5323 -6.111 -51.9054 66.122 -173.4353 144.696 -83.5894 -84.0649 47.6498 42.9965 174.7112 -6.363 -171.4991 130.795 -34.3411 -128.4218 66.4421 129.8901 0.083 -100.0563 -111.1155 119.0774 18.9381 27.552 150.1808 -95.5772 27.0516 141.8058 -95.5654 9.2917 -179.1807 -121.7428 49.7848 -15.3279 -130.5157 99.4866 -80.5012 50.054 -97.0833 131.2312 20.09 130.3539 -93.7885 12.3713 51.8986 171.8627 -91.3756 147.9286 139.796 19.1002 34.8653 -85.8304 134.4222 -34.9355 -96.4937 94.1486 15.1977 -154.16 -65.9188 54.9545 49.1855 170.0588 -103.3808 40.7075 144.5034 -71.4082 146.4174 -96.4479 -98.628 18.5067 146.593 -92.1867 -29.3246 91.8957 -112.4452 13.7136 66.6512 -37.7315 -166.1394 44.7763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0497767064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2762,-.2414,-1.9987;-1.6301,1.0533,.6963;-1.4394,-2.1339,2.6236;2.8197,-1.4409,.3925;3.195,-.6358,-.0738;1.1357,1.6397,2.4239;.2625,1.3037,2.1497;3.356,-2.1962,.1374;1.6055,.8583,2.7547;-1.0375,.4685,1.2066;-1.5922,-.1954,1.671;-2.241,-1.7068,2.2253;-2.937,-1.7447,2.8852;2.0648,2.6961,.2822;2.4801,3.5391,.4834;.7873,-2.0654,3.2081;.581,.4153,-2.6158;.5106,-.2239,-1.8168;-.1724,.1874,-3.2661;.1529,2.616,-1.6238;-.7489,2.5989,-1.2592;.7891,2.7709,-.8879;.0188,-2.6651,3.169;.1199,-3.3049,3.8751;.4168,1.4011,-2.2347;-2.3709,-2.2156,-.5889;-1.4095,-2.1847,-.6955;-2.5083,-2.1906,.3727;2.2235,-.9741,2.9835;2.9681,-1.0607,3.5835;2.5531,-1.1867,2.0824;-1.4564,-.0967,-4.0315;-1.4929,-.8101,-4.6719;-2.2096,-.2014,-3.4137;3.5966,.7155,-.7978;3.4948,.7596,-1.7512;3.1318,1.4966,-.4293;-2.4337,1.9568,-.6286;-2.8293,1.2453,-1.1804;-3.119,2.611,-.4719;.3018,-1.053,-.5729;1.162,-1.3527,-.2076;-2.9845,-1.0187,-1.4298;-.1217,-.4791,.1126;-4.2024,-.3838,-2.2114;1.7431,2.3099,1.1591; 0.000000 3.412990 0.000000 5.321652 3.729439 0.000000 6.657053 5.110209 4.857836 0.000000 6.762863 5.169844 5.567583 1.003222 0.000000 6.523959 3.313317 4.572837 4.056203 3.956898 0.000000 5.667339 2.399413 3.865002 4.142470 4.159915 0.974912 0.000000 7.236722 5.977696 5.401975 0.960794 1.582864 4.987174 5.086092 0.000000 6.901833 3.839873 4.271118 3.512955 3.571997 0.969923 1.538876 4.386845 0.000000 3.973609 0.976550 2.990254 4.380234 4.557666 2.752457 1.810244 5.248460 3.087736 0.000000 4.037850 1.584519 2.165274 4.759331 5.114248 3.372804 2.432400 5.553394 3.537023 0.981917 0.000000 4.589230 3.213884 0.991743 5.389014 5.998610 4.758172 3.916173 5.993838 4.653607 2.686648 1.735642 0.000000 5.121272 3.785250 1.569236 6.280585 6.898289 5.315382 4.480019 6.881577 5.237103 3.365133 2.383916 0.959799 0.000000 6.508213 4.064807 6.410177 4.206709 3.536237 2.562513 2.945290 5.061832 3.114787 3.929483 4.864503 6.457643 7.177349 0.000000 7.320376 4.808199 7.219872 4.992429 4.272156 3.030051 3.562525 5.812128 3.620874 4.724973 5.651658 7.269333 7.939322 0.961130 0.000000 6.851949 4.677540 2.303205 3.528251 4.314132 3.803181 3.570251 4.005555 3.069757 3.708961 3.394379 3.203942 3.751969 5.732805 6.457633 0.000000 3.961044 4.033132 6.166976 4.184160 3.794660 5.215931 4.858103 4.701164 5.485335 4.151303 4.844868 5.991985 6.877741 3.975161 4.792735 6.333608 0.000000 3.791132 3.539659 5.212195 3.419660 3.227019 4.674114 4.257729 3.975601 4.823788 3.466507 4.072724 5.109674 6.025534 3.917589 4.830180 5.358827 1.025690 0.000000 3.379925 4.309879 6.456144 4.998901 4.712446 6.016314 5.546709 5.451142 6.313567 4.564246 5.151437 6.166286 7.015328 4.887533 5.685774 6.921792 1.020919 1.654103 0.000000 4.479204 3.317222 6.567861 5.256960 4.714936 4.278247 3.996717 6.043084 4.936743 3.746999 4.669589 6.263613 6.992442 2.700873 3.272423 6.757624 2.451588 2.868812 2.949644 0.000000 3.873107 2.643775 6.160534 5.637671 5.236658 4.247063 3.784386 6.464832 4.968418 3.271452 4.135894 5.736501 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0.3118418 0.2549923 0.1936850 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 -8.74409230e-02 1.11186231e+00 -1.58842994e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.002287845 0.001768848 -0.000812288 -0.001457017 0.000931772 -0.000371228 -0.000322557 -0.000598409 0.001143871 -0.001754107 -0.000060776 0.000925660 0.000794011 -0.000808965 -0.000167672 0.000462404 0.001363028 0.000441261 -0.002343971 -0.001442235 -0.000164425 0.001920512 -0.002431770 -0.000355476 0.001050898 -0.002868556 0.001867302 0.002523265 0.000845378 0.000151392 -0.001657004 -0.000297887 0.000451332 -0.000130035 0.000332056 -0.003650432 -0.002431321 -0.000422149 0.002114151 0.000032974 -0.000409622 -0.001901398 0.001361555 0.002856915 0.000696212 0.003080336 0.001461334 0.000593345 0.000275073 -0.000356294 -0.002064513 -0.000057448 0.000877912 -0.001281850 0.002090378 0.000625909 0.001424319 0.000416335 0.001443641 -0.000427280 -0.002390876 0.000330988 0.001172649 0.000529163 0.000761048 0.000950046 -0.001534902 0.000720633 -0.002213887 0.000533290 -0.002947656 0.002432490 0.000345554 -0.001930595 -0.000652119 -0.001025901 -0.000184489 -0.001391579 0.003929751 -0.000047842 -0.000011987 -0.000237864 -0.000239635 0.003581678 -0.004196950 0.001945194 -0.000026929 0.002608594 -0.000319149 0.002303266 0.001768513 -0.000749377 -0.001684578 0.001363677 0.001098367 -0.000042584 -0.000777528 -0.001829354 -0.003125405 -0.002538844 -0.000375471 0.001086282 0.000737843 -0.000621349 0.001121251 0.000608438 0.000548386 -0.003542704 -0.000803984 0.002251000 0.000339855 0.004448284 0.000389566 0.000082503 -0.002027644 -0.001224124 -0.001107187 -0.002470665 0.002324956 0.000413720 -0.001704734 -0.002042143 0.000159059 0.000817528 -0.000354897 0.000584976 -0.001128666 -0.000804740 0.000095766 -0.000303644 0.000009768 0.001224644 -0.003071399 -0.000377364 -0.000749617 0.000380838 0.000858148 0.000388108 0.004448284 0.001575976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.56030702033 -1147.56030736965 -0.000000349325 -1147.56030736942 0.000000000230 -1147.56030737404 -0.000000004618 -1147.56030737417 -0.000000000126 -1147.56030737417 -0.000000000002 -1147.56030737 6 1.143865379725e+03 -5.639954301733e+03 1.876860923431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58949.500S Tue Nov 5 11:31:57 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.749130 0.409691 0.438133 -0.798224 0.460536 -0.618553 0.333107 0.318164 0.343610 -0.818276 0.418180 -0.771453 0.318673 -0.799740 0.313594 0.382789 -0.678193 0.411569 0.510078 -0.637576 0.352315 0.394840 -0.685497 0.315493 0.468176 -0.588129 0.288454 0.363691 -0.706099 0.311422 0.392353 -0.659180 0.305697 0.384620 -0.594582 0.268630 0.360345 -0.708088 0.361589 0.328994 -0.799691 0.444309 0.428259 0.409945 0.318558 0.456595 1.00000 -19.28355 -19.26129 -19.25816 -19.25516 -19.25505 -19.25070 -19.24764 -19.24655 -19.24364 -19.24134 -19.24099 -19.23858 -19.23768 -19.22874 -19.21797 -1.19204 -1.15496 -1.15365 -1.14553 -1.14298 -1.14223 -1.13850 -1.13469 -1.13347 -1.12626 -1.12441 -1.12003 -1.11990 -1.11309 -1.10312 -0.69602 -0.68424 -0.67923 -0.67653 -0.67048 -0.66924 -0.66724 -0.66501 -0.66336 -0.66306 -0.65875 -0.65311 -0.65223 -0.64995 -0.63755 -0.63319 -0.56701 -0.55868 -0.55662 -0.55423 -0.54646 -0.53773 -0.52397 -0.51981 -0.51206 -0.50690 -0.50650 -0.49914 -0.49452 -0.48887 -0.47622 -0.46028 -0.45892 -0.45363 -0.45065 -0.44921 -0.44752 -0.44553 -0.44412 -0.44298 -0.44019 -0.43282 -0.43211 -0.42511 -0.41830 -0.11997 -0.10130 -0.08623 -0.07802 -0.06833 -0.06386 -0.05485 -0.04597 -0.04174 -0.03412 -0.02265 -0.01449 -0.00431 -0.00073 0.00318 0.00591 0.01404 0.01727 0.01992 0.02141 0.02907 0.03159 0.03810 0.03859 0.04349 0.04763 0.05361 0.06113 0.06350 0.06507 0.07103 0.07816 0.08198 0.08375 0.08557 0.08822 0.09328 0.10412 0.10578 0.10680 0.11177 0.11683 0.12165 0.12496 0.13179 0.13298 0.13424 0.13746 0.14053 0.14219 0.14567 0.15017 0.15216 0.15489 0.15728 0.15812 0.16396 0.16965 0.17065 0.17515 0.18074 0.18322 0.18607 0.18933 0.19116 0.19385 0.19798 0.20460 0.20795 0.20931 0.22680 0.22918 0.23756 0.24091 0.25116 0.26187 0.26278 0.27419 0.28767 0.29487 0.31640 0.32698 0.32926 0.33570 0.34281 0.34856 0.35048 0.36270 0.36774 0.39279 0.40115 0.40804 0.41701 0.41893 0.42454 0.43103 0.43321 0.43722 0.45265 0.45693 0.46311 0.46415 0.47049 0.47248 0.48456 0.48564 0.49150 0.49662 0.50078 0.51358 0.51564 0.52231 0.53716 0.54774 0.55051 0.55314 0.56763 0.57375 0.58332 0.58936 0.60427 0.63539 0.80511 0.83356 0.83746 0.84217 0.85022 0.86151 0.86861 0.87678 0.88485 0.88523 0.88959 0.90145 0.90253 0.90934 0.91221 0.91595 0.92701 0.93102 0.93402 0.93846 0.94210 0.94519 0.95120 0.95558 0.96022 0.96426 0.96653 0.96767 0.97515 0.98358 0.99032 0.99458 0.99806 1.00262 1.00901 1.01249 1.01889 1.02385 1.02896 1.03244 1.03522 1.03938 1.05831 1.07227 1.08895 1.10848 1.12292 1.12828 1.13957 1.14929 1.16057 1.16746 1.17221 1.18256 1.18740 1.19670 1.20149 1.21223 1.21881 1.22919 1.23417 1.24013 1.24939 1.25558 1.26222 1.26914 1.27370 1.28384 1.28759 1.29733 1.30363 1.32462 1.32507 1.33845 1.34076 1.34561 1.35497 1.36473 1.37224 1.39104 1.39720 1.40548 1.41505 1.42903 1.43292 1.44188 1.44663 1.45376 1.45915 1.46277 1.47986 1.48360 1.48694 1.49149 1.50597 1.51425 1.52621 1.53868 1.54755 1.55796 1.56694 1.57509 1.58384 1.59067 1.60554 1.61321 1.62018 1.62812 1.62869 1.64399 1.65020 1.66207 1.67124 1.69080 1.69383 1.71675 1.74365 1.76306 1.76994 1.78674 1.81624 1.90426 1.90488 1.91273 1.91978 1.92197 1.92576 1.92840 1.93947 1.94536 2.05968 2.06699 2.09872 2.11393 2.13458 2.14861 2.15049 2.16771 2.18062 2.18662 2.18944 2.19970 2.21554 2.22293 2.23461 2.24140 2.25501 2.26737 2.27558 2.28012 2.28854 2.29800 2.34516 2.35449 2.36384 2.38379 2.40748 2.42614 2.44227 2.45294 2.45925 2.46763 2.50554 2.51596 2.53194 2.55774 2.56276 2.57283 2.58363 2.59802 2.60721 2.62049 2.63310 2.63578 2.65461 2.68933 2.69783 2.71540 2.72778 2.74273 2.75685 2.77919 2.78888 2.81192 2.95576 2.95893 2.96156 2.96982 2.97321 2.97849 2.98643 2.99053 3.00168 3.00495 3.01134 3.01842 3.01962 3.02958 3.03309 3.03626 3.04022 3.04309 3.05316 3.05543 3.05757 3.06376 3.07225 3.08603 3.09173 3.09964 3.11953 3.12548 3.16312 3.17320 3.17657 3.18127 3.18599 3.18652 3.19412 3.19704 3.20579 3.21221 3.22021 3.22116 3.22830 3.23248 3.25420 3.26295 3.48778 3.58048 3.58121 3.59226 3.59368 3.60114 3.61100 3.61308 3.62411 3.62934 3.63465 3.64225 3.65588 3.66344 3.67775 3.72227 3.77221 3.77894 3.78522 3.78762 3.79619 3.79906 3.80004 3.81274 3.81965 3.82397 3.82866 3.83293 3.84673 3.86036 3.87102 4.83857 4.85042 4.85894 4.89138 4.89344 4.90219 4.90557 4.92687 4.92878 4.93260 4.93615 4.94391 4.96361 5.02057 5.04709 5.21722 5.26999 5.27183 5.28567 5.29782 5.29971 5.31298 5.33628 5.35560 5.35928 5.37908 5.38569 5.39157 5.42717 5.53266 5.53932 5.55147 5.55283 5.55806 5.55993 5.56422 5.57139 5.57417 5.58855 5.59462 5.61869 5.63411 5.63900 5.65935 5.70735 49.75184 49.76820 49.77354 49.77618 49.78413 49.79875 49.80188 49.80811 49.81331 49.82323 49.82868 49.83163 49.84525 49.84888 49.86486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.734716 0.397190 0.431421 -0.741080 0.433175 -0.647188 0.342297 0.317249 0.354937 -0.782451 0.393519 -0.756201 0.320358 -0.768465 0.316350 0.392502 -0.609298 0.415327 0.505238 -0.658320 0.353166 0.400796 -0.700925 0.314187 0.458546 -0.604855 0.296349 0.364112 -0.700216 0.308788 0.374849 -0.684290 0.324346 0.380383 -0.689014 0.317123 0.376172 -0.702624 0.362958 0.324115 -0.794648 0.433300 0.415737 0.402629 0.316739 0.430434 1.00000 -2.54137320e-01 5.18522633e-01 -3.35861461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6460 1.3180 -0.8537 1.6979 -32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689 23.1337 -4.2507 -18.8830 6.2378 13.6428 5.9689 25.6803 34.7779 -12.2818 -77.5902 49.3000 -55.4232 20.8993 -28.9470 23.6707 29.6632 -1852.9160 -1688.5232 -938.6296 9.9320 19.2637 81.9310 92.9423 154.7640 17.8647 -766.2021 -479.4851 -486.7183 37.1240 55.2747 18.4364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.5603074 3.222E-9 5.515E-6 16.5971684,-12.6586607,-3.9385077,-3.6858039,9.4496157,-8.1880054 C01 [X(H31O15)] -0.0084981 -0.6098239 0.2725748 0.000007354 0.000001853 -0.000005088 0.000002637 0.000000320 -0.000007361 0.000001104 0.000005483 -0.000000401 0.000010160 0.000006621 -0.000001370 -0.000001543 -0.000006392 -0.000002641 -0.000004467 0.000009491 0.000003441 0.000007012 -0.000004303 -0.000008080 -0.000003950 -0.000002528 0.000000550 -0.000000366 -0.000001777 -0.000003179 -0.000000546 0.000004394 0.000009506 0.000001042 -0.000003001 0.000000408 -0.000001691 -0.000000051 -0.000000165 0.000000149 -0.000001524 0.000000280 -0.000003162 0.000000335 0.000007396 -0.000000169 0.000001096 -0.000002272 0.000006745 0.000002888 -0.000002228 0.000006231 -0.000011060 -0.000004368 0.000001183 -0.000003656 0.000010190 -0.000004195 0.000006221 -0.000009580 0.000003811 -0.000009894 -0.000002421 -0.000004818 0.000007091 0.000000236 0.000004649 -0.000002477 -0.000002827 -0.000009213 -0.000005351 -0.000002350 0.000005636 0.000000447 0.000001528 -0.000000736 0.000012904 0.000002874 -0.000000059 0.000007849 -0.000005695 0.000001136 -0.000003143 0.000004296 0.000003414 -0.000000403 0.000000042 -0.000002663 -0.000003626 0.000004989 0.000002247 0.000000612 0.000000448 -0.000000942 0.000000019 0.000001664 -0.000011994 0.000001083 0.000005382 0.000011067 -0.000000404 -0.000001142 -0.000006366 -0.000001128 0.000004892 -0.000011568 0.000008605 0.000014571 0.000012123 -0.000010732 -0.000009921 -0.000010322 0.000004273 -0.000003042 0.000006255 -0.000009681 0.000005465 -0.000003046 0.000008993 0.000001906 -0.000003616 0.000000179 -0.000000304 -0.000009229 -0.000007467 0.000006363 0.000006234 0.000006560 -0.000013712 -0.000004666 -0.000001481 0.000001067 -0.000002876 -0.000000757 -0.000002075 0.000000383 -0.000003858 -0.000001599 0.000001631 -0.000002625 0.000004328 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4077,-.2545,-1.9788;-1.6594,1.078,.6612;-1.5454,-2.1012,2.6779;2.9231,-1.4777,.4001;3.2833,-.6677,-.049;1.1597,1.5483,2.3726;.274,1.231,2.1107;3.4513,-2.2268,.103;1.6195,.7637,2.718;-1.0953,.4808,1.1907;-1.6858,-.1447,1.6616;-2.348,-1.6947,2.2682;-3.0609,-1.7672,2.9113;2.0831,2.843,.3028;2.4152,3.715,.5428;.8019,-2.0676,3.2209;.5381,.2813,-2.6751;.4991,-.3332,-1.8652;-.2473,.0784,-3.2808;.1886,2.5227,-1.6597;-.7185,2.5371,-1.3029;.8173,2.7491,-.9386;-.0062,-2.616,3.1727;.1894,-3.4552,3.5993;.4388,1.2597,-2.2973;-2.3538,-2.1725,-.5284;-1.388,-2.1435,-.6295;-2.5018,-2.1612,.4354;2.2792,-1.0109,3.0061;2.9907,-1.0648,3.6537;2.6648,-1.2342,2.1291;-1.5955,-.1436,-4.0229;-1.7415,-.638,-4.8346;-2.3747,-.2488,-3.4362;3.5724,.8038,-.7711;4.2777,1.0535,-1.3748;3.1644,1.6264,-.4258;-2.4367,1.995,-.7137;-2.8878,1.2849,-1.2258;-3.0826,2.6974,-.5789;.3198,-1.1133,-.5225;1.1897,-1.386,-.163;-3.0766,-1.0113,-1.4077;-.1034,-.5211,.1452;-4.3463,-.4106,-2.1322;1.7798,2.3981,1.1502; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF20 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4077,-.2545,-1.9788;-1.6594,1.078,.6612;-1.5454,-2.1012,2.6779;2.9231,-1.4777,.4001;3.2833,-.6677,-.049;1.1597,1.5483,2.3726;.274,1.231,2.1107;3.4513,-2.2268,.103;1.6195,.7637,2.718;-1.0953,.4808,1.1907;-1.6858,-.1447,1.6616;-2.348,-1.6947,2.2682;-3.0609,-1.7672,2.9113;2.0831,2.843,.3029;2.4152,3.715,.5428;.8019,-2.0676,3.2209;.5381,.2813,-2.6751;.4991,-.3332,-1.8652;-.2473,.0784,-3.2808;.1886,2.5227,-1.6597;-.7185,2.5371,-1.3029;.8173,2.7491,-.9386;-.0062,-2.616,3.1727;.1894,-3.4552,3.5993;.4388,1.2597,-2.2973;-2.3538,-2.1725,-.5284;-1.388,-2.1435,-.6295;-2.5018,-2.1612,.4354;2.2792,-1.0109,3.0061;2.9907,-1.0648,3.6537;2.6648,-1.2342,2.1291;-1.5955,-.1436,-4.0229;-1.7415,-.638,-4.8346;-2.3747,-.2488,-3.4362;3.5724,.8038,-.7711;4.2777,1.0535,-1.3748;3.1644,1.6264,-.4258;-2.4367,1.995,-.7137;-2.8878,1.2849,-1.2258;-3.0826,2.6974,-.5789;.3198,-1.1133,-.5225;1.1897,-1.386,-.163;-3.0766,-1.0113,-1.4077;-.1034,-.5211,.1452;-4.3463,-.4106,-2.1322;1.7798,2.3981,1.1502; Optimization 14H2OH3O CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 14 14 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 32 32 35 35 38 38 41 41 34 39 43 45 10 38 12 23 5 8 31 42 35 7 9 46 10 11 44 12 13 15 22 37 46 23 29 18 19 25 41 32 21 22 25 38 24 27 28 43 30 31 33 34 36 37 39 40 42 44 1.7864 1.7908 1.0042 0.9638 0.9774 1.8263 0.9886 1.6968 0.9937 0.9635 1.7651 1.8249 1.6645 0.9767 0.9728 1.6127 1.8122 0.9806 1.7552 1.7914 0.9628 0.9635 1.7754 1.7834 1.0039 0.9778 1.829 1.0173 1.0124 1.0534 1.5632 1.5549 0.9748 0.9831 1.4369 1.8956 0.9614 0.9715 0.9752 1.6261 0.9636 0.9837 0.9616 0.981 0.9613 0.9809 0.9849 0.9637 0.9799 0.9877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 34 34 34 39 39 43 10 5 5 5 8 8 31 7 7 9 6 2 2 2 7 7 11 10 3 3 11 15 15 15 22 22 37 18 18 19 21 21 22 20 3 3 16 27 27 28 16 16 30 19 19 33 5 5 36 2 2 2 21 21 39 18 18 42 4 1 1 1 1 1 1 2 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 11 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 21 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 42 39 43 45 43 45 45 38 8 31 42 31 42 42 9 46 46 10 7 11 44 11 44 44 12 11 13 13 22 37 46 37 46 46 19 25 25 22 25 25 38 16 24 24 28 43 43 30 31 31 33 34 34 36 37 37 21 39 40 39 40 40 42 44 44 41 99.9284 106.0066 115.7095 108.242 119.2658 106.8269 163.8038 107.1933 112.5381 99.4321 119.3075 117.6906 98.9941 105.176 108.4579 120.8199 162.9236 117.2658 107.6042 110.6247 118.3725 96.4116 105.2061 159.5691 101.2998 107.0601 124.4058 117.8872 120.6725 107.1631 96.3461 110.5691 103.0448 108.9961 105.7788 109.1173 108.8548 109.7182 114.6194 162.3592 126.4328 125.364 107.4283 104.6785 111.3668 117.3003 119.0248 106.8663 107.2742 127.4358 114.7479 109.2175 129.0112 121.0898 107.9596 89.53 102.9649 123.0848 117.3704 116.271 106.9318 110.616 109.3037 107.4096 166.0208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 4 23 17 17 14 17 4 1 14 1 1 10 6 12 4 23 17 17 14 17 4 1 14 1 1 10 6 3 5 16 18 19 22 25 31 34 37 39 43 44 46 3 5 16 18 19 22 25 31 34 37 39 43 44 46 23 35 29 41 32 20 20 29 32 35 38 26 41 14 23 35 29 41 32 20 20 29 32 35 38 26 41 14 6 1 1 1 2 2 1 2 4 1 3 2 1 1 6 1 1 1 2 2 1 2 4 1 3 2 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 -2 171.1505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.6247 171.4647 175.6055 170.8307 178.967 174.2512 164.295 163.8639 167.8336 168.3355 176.7018 170.9874 172.0063 186.4166 174.8214 184.8137 187.0158 178.3535 191.4407 175.4681 177.8627 189.4503 188.1025 172.7084 186.3493 182.067 182.4202 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 34 34 39 39 45 45 39 39 43 43 45 45 34 34 34 43 43 43 45 45 45 38 38 38 10 10 10 5 5 8 8 42 42 8 8 31 31 42 42 7 7 7 9 9 9 2 2 7 7 11 11 11 11 13 13 5 8 31 9 46 6 6 6 2 7 44 10 10 15 15 37 37 46 46 15 15 22 22 46 46 18 18 19 19 18 18 25 25 19 19 25 25 3 3 24 24 22 25 20 20 20 18 44 1 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 6 6 7 7 7 10 10 10 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 20 20 21 21 21 41 41 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 38 38 38 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 41 41 41 41 41 41 23 23 23 23 42 42 42 7 7 10 10 10 11 11 11 12 12 20 20 20 20 20 20 35 35 35 35 35 35 20 20 20 20 32 32 32 32 41 41 41 41 29 29 29 29 21 21 38 38 38 42 42 27 28 27 28 27 28 19 33 19 33 19 33 2 21 40 2 21 40 2 21 40 7 11 44 21 39 40 16 30 16 30 16 30 36 37 36 37 36 37 15 22 37 15 22 37 18 42 18 42 18 42 16 24 16 24 41 41 41 10 10 2 11 44 12 12 12 3 13 21 25 21 25 21 25 5 36 5 36 5 36 21 22 21 22 33 34 33 34 42 44 42 44 30 31 30 31 38 38 2 39 40 4 4 37.7685 156.9204 -66.7071 52.4448 162.1309 -78.7172 52.2382 -158.3443 -57.9317 91.4858 -178.3354 -28.9178 -111.2077 -19.5118 118.6519 -1.9549 89.741 -132.0953 119.1607 -149.1433 -10.9797 103.0489 -120.5323 -6.111 -51.9054 66.122 -173.4353 144.696 -83.5894 -84.0649 47.6498 42.9965 174.7112 -6.363 -171.4991 130.795 -34.3411 -128.4218 66.4421 129.8901 0.083 -100.0563 -111.1155 119.0774 18.9381 27.552 150.1808 -95.5772 27.0516 141.8058 -95.5654 9.2917 -179.1807 -121.7428 49.7848 -15.3279 -130.5157 99.4866 -80.5012 50.054 -97.0833 131.2312 20.09 130.3539 -93.7885 12.3713 51.8986 171.8627 -91.3756 147.9286 139.796 19.1002 34.8653 -85.8304 134.4222 -34.9355 -96.4937 94.1486 15.1977 -154.16 -65.9188 54.9545 49.1855 170.0588 -103.3808 40.7075 144.5034 -71.4082 146.4174 -96.4479 -98.628 18.5067 146.593 -92.1867 -29.3246 91.8957 -112.4452 13.7136 66.6512 -37.7315 -166.1394 44.7763 -74.4403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00013 0.00027 0.00030 0.00038 0.00039 0.00055 0.00058 0.00059 0.00077 0.00098 0.00186 0.00221 0.00242 0.00269 0.00318 0.00382 0.00384 0.00432 0.00485 0.00494 0.00537 0.00547 0.00567 0.00598 0.00701 0.00752 0.00771 0.00785 0.00825 0.00886 0.00939 0.00956 0.00995 0.00998 0.01031 0.01056 0.01073 0.01090 0.01164 0.01206 0.01258 0.01269 0.01322 0.01342 0.01376 0.01449 0.01468 0.01469 0.01508 0.01549 0.01585 0.01617 0.01633 0.01676 0.01736 0.01838 0.01899 0.01920 0.01956 0.01980 0.02008 0.02064 0.02094 0.02126 0.02214 0.02333 0.02466 0.02525 0.02570 0.02618 0.02639 0.02712 0.02836 0.02941 0.03022 0.03359 0.03431 0.03696 0.03763 0.04316 0.04503 0.04672 0.04868 0.04966 0.05535 0.05745 0.05857 0.06151 0.06321 0.06382 0.07214 0.07701 0.07809 0.08372 0.08775 0.09041 0.09850 0.13881 0.19333 0.27875 0.32304 0.35374 0.37431 0.38672 0.41192 0.42133 0.42494 0.43155 0.43963 0.44126 0.45246 0.45499 0.46186 0.46554 0.46968 0.47300 0.47575 0.47797 0.48099 0.48648 0.49232 0.51439 0.53377 0.53483 0.53486 0.53497 0.53537 0.53895 0.54244 0.54260 0.54329 0.88109 Angle between quadratic step and forces= 76.69 degrees. 1 2 0.00074589 0.00000065 0.00000054 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.37573 3.38415 1.89775 1.82139 1.84697 3.45123 1.86815 3.20643 1.87791 1.82081 3.33560 3.44853 3.14541 1.84562 1.83834 3.04765 3.42461 1.85310 3.31687 3.38523 1.81951 1.82079 3.35509 3.37008 1.89713 1.84784 3.45623 1.92248 1.91312 1.99073 2.95397 2.93839 1.84219 1.85774 2.71526 3.58211 1.81688 1.83593 1.84279 3.07281 1.82093 1.85897 1.81721 1.85382 1.81661 1.85372 1.86125 1.82104 1.85183 1.86647 1.74408 1.85016 2.01951 1.88918 2.08158 1.86448 2.85892 1.87088 1.96416 1.73542 2.08231 2.05409 1.72777 1.83567 1.89295 2.10870 2.84355 2.04667 1.87805 1.93076 2.06599 1.68270 1.83619 2.78501 1.76801 1.86855 2.17129 2.05752 2.10613 1.87035 1.68156 1.92979 1.79847 1.90234 1.84619 1.90446 1.89988 1.91494 2.00049 2.83370 2.20667 2.18801 1.87498 1.82699 1.94372 2.04728 2.07737 1.86517 1.87229 2.22417 2.00273 1.90620 2.25167 2.11342 1.88425 1.56259 1.79708 2.14824 2.04850 2.02931 1.86631 1.93061 1.90771 1.87465 2.89761 2.98714 2.96051 2.99262 3.06489 2.98156 3.12356 3.04126 2.86749 2.85996 2.92925 2.93801 3.08403 2.98429 3.00208 3.25358 3.05121 3.22561 3.26404 3.11286 3.34127 3.06250 3.10429 3.30653 3.28301 3.01433 3.25241 3.17767 3.18383 0.65919 2.73878 -1.16426 0.91533 2.82972 -1.37387 0.91173 -2.76363 -1.01110 1.59673 -3.11254 -0.50471 -1.94094 -0.34054 2.07087 -0.03412 1.56628 -2.30550 2.07975 -2.60304 -0.19163 1.79854 -2.10369 -0.10666 -0.90592 1.15405 -3.02702 2.52542 -1.45891 -1.46721 0.83165 0.75043 3.04929 -0.11106 -2.99322 2.28280 -0.59937 -2.24138 1.15963 2.26701 0.00145 -1.74631 -1.93933 2.07829 0.33053 0.48087 2.62115 -1.66814 0.47214 2.47498 -1.66793 0.16217 -3.12729 -2.12481 0.86891 -0.26752 -2.27793 1.73637 -1.40501 0.87361 -1.69442 2.29042 0.35064 2.27510 -1.63692 0.21592 0.90580 2.99957 -1.59481 2.58184 2.43990 0.33336 0.60851 -1.49802 2.34611 -0.60974 -1.68413 1.64320 0.26525 -2.69060 -1.15050 0.95914 0.85845 2.96809 -1.80434 0.71048 2.52206 -1.24631 2.55547 -1.68333 -1.72138 0.32300 2.55853 -1.60896 -0.51181 1.60388 -1.96254 0.23935 1.16328 -0.65854 -2.89968 0.78149 -1.29923 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 0.00037 -0.00000 0.00000 0.00002 -0.00042 0.00000 0.00005 -0.00003 -0.00000 0.00020 0.00015 0.00000 0.00002 -0.00000 -0.00017 -0.00042 0.00000 -0.00004 -0.00007 -0.00000 -0.00001 -0.00017 -0.00025 0.00003 0.00002 -0.00016 0.00005 0.00008 -0.00001 -0.00011 -0.00020 -0.00001 0.00000 0.00004 0.00053 0.00000 -0.00000 -0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00005 0.00016 -0.00017 -0.00025 0.00022 -0.00002 0.00067 0.00009 0.00008 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4.443126 5.243597 4.249623 4.013251 4.897244 3.951725 3.537347 3.590853 4.445025 0.987696 1.585884 3.389998 0.000000 0.963838 4.151971 5.817259 7.771473 7.913111 7.378854 6.484146 8.312538 7.777838 4.733419 4.641358 5.000567 5.378614 7.606078 8.360316 7.609607 4.963007 4.853428 4.284951 5.421595 4.747443 6.170193 7.200198 7.917839 5.070958 3.105923 3.743403 3.613756 8.405977 9.366801 8.245797 3.348553 3.760341 2.369365 8.126101 8.780140 7.966978 3.383214 2.413217 3.697228 4.985743 5.956219 1.580472 4.816778 0.000000 6.613342 3.716091 5.799471 4.109925 3.619078 1.612749 2.133592 5.027906 2.270450 3.455991 4.328664 5.919425 6.624478 1.003917 1.583382 5.018625 4.544749 4.265241 5.396576 3.231499 3.504022 2.326468 5.694010 6.541265 3.870334 6.387066 5.816199 6.295221 3.913455 4.441355 3.864600 6.679296 7.578579 6.730564 3.073503 3.797676 2.235280 4.627625 5.354512 5.169292 4.154391 4.048656 6.461548 3.616316 7.496130 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7467,1.2095,.107;.8083,.6572,1.799;-1.0477,3.5643,.2852;-2.498,-.6705,-2.0616;-2.3432,-1.6142,-1.7914;-2.3199,-.4782,1.9494;-1.5505,.1219,1.9076;-2.7412,-.6775,-2.9939;-2.9725,-.0986,1.3359;-.0264,.9507,1.3838;-.015,1.9308,1.3556;-.1518,3.5931,.7021;-.1147,4.3928,1.237;-1.3616,-2.877,1.5748;-1.6665,-3.4954,2.2479;-3.0698,2.3961,-.3086;1.5364,-1.8594,-1.3205;.9239,-1.0492,-1.3804;2.4909,-1.5635,-1.4828;1.3134,-2.5201,1.065;1.698,-1.8005,1.5985;.3897,-2.6775,1.3626;-2.5311,3.1993,-.4532;-3.0622,3.8133,-.9683;1.448,-2.2129,-.3321;1.7727,2.4847,-1.0635;1.1714,1.8314,-1.4579;1.1974,3.0521,-.5176;-3.8346,.742,-.1532;-4.7954,.6704,-.1421;-3.5103,.2053,-.9111;3.9334,-.9839,-1.5143;4.5534,-.9988,-2.2492;4.053,-.1523,-1.0078;-1.8724,-3.0604,-1.115;-1.9123,-3.9449,-1.4893;-1.7393,-3.1473,-.147;2.4244,-.1298,2.1223;3.0226,.3238,1.4848;2.8592,-.1044,2.9819;.0153,.216,-1.25;-.8774,.0386,-1.6133;3.028,1.7634,-.3233;-.094,.4426,-.2949;4.4945,1.7967,.2651;-1.7967,-1.9927,1.7661; 0.3118418 0.2549923 0.1936850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56030737415 -1147.56030737 1 1.143865377551e+03 -5.639954288202e+03 1.876860912075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14059 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287276. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.25D+01 1.16D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.08D+00 1.52D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.82D-02 1.46D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.04D-05 9.92D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.64D-08 2.38D-05. 78 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 4.73D-11 3.77D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.26D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 772 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.197 0.043 132.978 1.400 -0.189 121.947 154.904 0.624 154.046 2.577 0.473 150.641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18227.400S Tue Nov 5 12:10:22 2024 -19.28355 -19.26129 -19.25816 -19.25516 -19.25505 -19.25070 -19.24764 -19.24655 -19.24364 -19.24134 -19.24099 -19.23858 -19.23768 -19.22874 -19.21797 -1.19204 -1.15496 -1.15365 -1.14553 -1.14298 -1.14223 -1.13850 -1.13469 -1.13347 -1.12626 -1.12441 -1.12003 -1.11990 -1.11309 -1.10312 -0.69602 -0.68424 -0.67923 -0.67653 -0.67048 -0.66924 -0.66724 -0.66501 -0.66336 -0.66306 -0.65875 -0.65311 -0.65223 -0.64995 -0.63755 -0.63319 -0.56701 -0.55868 -0.55662 -0.55423 -0.54646 -0.53773 -0.52397 -0.51981 -0.51206 -0.50690 -0.50650 -0.49914 -0.49452 -0.48887 -0.47622 -0.46028 -0.45892 -0.45363 -0.45065 -0.44921 -0.44752 -0.44553 -0.44412 -0.44298 -0.44019 -0.43282 -0.43211 -0.42511 -0.41830 -0.11997 -0.10130 -0.08623 -0.07802 -0.06833 -0.06386 -0.05485 -0.04597 -0.04174 -0.03412 -0.02265 -0.01449 -0.00431 -0.00073 0.00318 0.00591 0.01404 0.01727 0.01992 0.02141 0.02907 0.03159 0.03810 0.03859 0.04349 0.04763 0.05361 0.06113 0.06350 0.06507 0.07103 0.07816 0.08198 0.08375 0.08557 0.08822 0.09328 0.10412 0.10578 0.10680 0.11177 0.11683 0.12165 0.12496 0.13179 0.13298 0.13424 0.13746 0.14053 0.14219 0.14567 0.15017 0.15216 0.15489 0.15728 0.15812 0.16396 0.16965 0.17065 0.17515 0.18074 0.18322 0.18607 0.18933 0.19116 0.19385 0.19798 0.20460 0.20795 0.20931 0.22680 0.22918 0.23756 0.24091 0.25116 0.26187 0.26278 0.27419 0.28767 0.29487 0.31640 0.32698 0.32926 0.33570 0.34281 0.34856 0.35048 0.36270 0.36774 0.39279 0.40115 0.40804 0.41701 0.41893 0.42454 0.43103 0.43321 0.43722 0.45265 0.45693 0.46311 0.46415 0.47049 0.47248 0.48456 0.48564 0.49150 0.49662 0.50078 0.51358 0.51564 0.52231 0.53716 0.54774 0.55051 0.55314 0.56763 0.57375 0.58332 0.58936 0.60427 0.63539 0.80511 0.83356 0.83746 0.84217 0.85022 0.86151 0.86861 0.87678 0.88485 0.88523 0.88959 0.90145 0.90253 0.90934 0.91221 0.91595 0.92701 0.93102 0.93402 0.93846 0.94210 0.94519 0.95120 0.95558 0.96022 0.96426 0.96653 0.96767 0.97515 0.98358 0.99032 0.99458 0.99806 1.00262 1.00901 1.01249 1.01889 1.02385 1.02896 1.03244 1.03522 1.03938 1.05831 1.07227 1.08895 1.10848 1.12292 1.12828 1.13957 1.14929 1.16057 1.16746 1.17221 1.18256 1.18740 1.19670 1.20149 1.21223 1.21881 1.22919 1.23417 1.24013 1.24939 1.25558 1.26222 1.26914 1.27370 1.28384 1.28759 1.29733 1.30363 1.32462 1.32507 1.33845 1.34076 1.34561 1.35497 1.36473 1.37224 1.39104 1.39720 1.40548 1.41505 1.42903 1.43292 1.44188 1.44663 1.45376 1.45915 1.46277 1.47986 1.48360 1.48694 1.49149 1.50597 1.51425 1.52621 1.53868 1.54755 1.55796 1.56694 1.57509 1.58384 1.59067 1.60554 1.61321 1.62018 1.62812 1.62869 1.64399 1.65020 1.66207 1.67124 1.69080 1.69383 1.71675 1.74365 1.76306 1.76994 1.78674 1.81624 1.90426 1.90488 1.91273 1.91978 1.92197 1.92576 1.92840 1.93947 1.94536 2.05968 2.06699 2.09872 2.11393 2.13458 2.14861 2.15049 2.16771 2.18062 2.18662 2.18944 2.19970 2.21554 2.22293 2.23461 2.24140 2.25501 2.26737 2.27558 2.28012 2.28854 2.29800 2.34516 2.35449 2.36384 2.38379 2.40748 2.42614 2.44227 2.45294 2.45925 2.46763 2.50554 2.51596 2.53194 2.55774 2.56276 2.57283 2.58363 2.59802 2.60721 2.62049 2.63310 2.63578 2.65461 2.68933 2.69783 2.71540 2.72778 2.74273 2.75685 2.77919 2.78888 2.81192 2.95576 2.95893 2.96156 2.96982 2.97321 2.97849 2.98643 2.99053 3.00168 3.00495 3.01134 3.01842 3.01962 3.02958 3.03309 3.03626 3.04022 3.04309 3.05316 3.05543 3.05757 3.06376 3.07225 3.08603 3.09173 3.09964 3.11953 3.12548 3.16312 3.17320 3.17657 3.18127 3.18599 3.18652 3.19412 3.19704 3.20579 3.21221 3.22021 3.22116 3.22830 3.23248 3.25420 3.26295 3.48778 3.58048 3.58121 3.59226 3.59368 3.60114 3.61100 3.61308 3.62411 3.62934 3.63465 3.64225 3.65588 3.66344 3.67775 3.72227 3.77221 3.77894 3.78522 3.78762 3.79619 3.79906 3.80004 3.81274 3.81965 3.82397 3.82866 3.83293 3.84673 3.86036 3.87102 4.83857 4.85042 4.85894 4.89138 4.89344 4.90219 4.90557 4.92687 4.92878 4.93260 4.93615 4.94391 4.96361 5.02057 5.04709 5.21722 5.26999 5.27183 5.28567 5.29782 5.29971 5.31298 5.33628 5.35560 5.35928 5.37908 5.38569 5.39157 5.42717 5.53266 5.53932 5.55147 5.55283 5.55806 5.55993 5.56422 5.57139 5.57417 5.58855 5.59462 5.61869 5.63411 5.63900 5.65935 5.70735 49.75184 49.76820 49.77354 49.77618 49.78413 49.79875 49.80188 49.80811 49.81331 49.82323 49.82868 49.83163 49.84525 49.84888 49.86486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.734716 0.397190 0.431421 -0.741080 0.433175 -0.647188 0.342297 0.317249 0.354937 -0.782451 0.393519 -0.756201 0.320358 -0.768465 0.316350 0.392502 -0.609298 0.415327 0.505238 -0.658320 0.353166 0.400796 -0.700925 0.314187 0.458546 -0.604855 0.296349 0.364112 -0.700216 0.308788 0.374849 -0.684290 0.324346 0.380383 -0.689014 0.317123 0.376172 -0.702624 0.362958 0.324115 -0.794648 0.433300 0.415737 0.402629 0.316739 0.430434 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.002239 0.009344 0.050046 0.008258 -0.004422 -0.021682 0.769812 0.095642 0.005764 0.055605 -0.016579 0.020439 0.004281 -0.015551 0.041281 1.00000 -2.54137173e-01 5.18522689e-01 -3.35861460e-01 1.37197287e+02 4.34625782e-02 1.32978032e+02 1.39955155e+00 -1.89344525e-01 1.21946665e+02 -0.0008 -0.0008 -0.0006 2.5054 3.1266 4.3922 30.3657 32.0174 46.0104 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3654 32.0163 46.0096 50.6738 55.2970 57.9110 61.2019 69.2051 70.1261 70.7181 77.0045 81.6518 85.7186 88.0366 96.2895 106.3141 113.2872 125.2266 144.7084 148.3417 160.0456 166.9303 174.3111 181.2030 195.0619 200.8019 208.2060 214.7548 222.4167 229.3679 234.0978 250.9705 259.4362 266.7865 291.9111 306.1870 319.4401 325.5424 336.0669 338.5909 344.4857 354.5664 366.8620 379.3661 389.5307 399.8703 413.3790 420.6431 446.9385 468.7483 476.9561 480.5272 512.6943 523.3611 533.6499 551.6761 570.2954 580.9739 592.2601 607.0496 646.5564 649.3845 669.0834 679.1348 684.7586 702.8531 710.5019 717.5132 747.8926 759.1356 762.6702 786.8084 799.0147 824.8740 871.4432 882.0663 902.1269 908.4525 948.4326 987.3068 1047.7305 1065.4790 1082.1430 1107.3897 1424.7245 1629.7718 1632.2717 1640.8598 1646.4785 1663.4785 1664.9275 1671.4696 1675.6170 1678.9245 1687.4845 1690.2817 1694.0908 1715.4281 1723.0650 1746.6340 1791.1878 2274.4545 2824.1662 2992.3009 3060.3173 3069.4436 3261.2645 3345.3852 3371.7528 3425.1656 3443.8081 3450.7649 3502.0748 3512.9207 3518.6170 3545.4671 3565.1012 3568.2536 3606.9056 3630.8806 3646.1821 3679.1683 3712.7697 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4077,-.2545,-1.9788;-1.6594,1.078,.6612;-1.5454,-2.1012,2.6779;2.9231,-1.4777,.4001;3.2833,-.6677,-.049;1.1597,1.5483,2.3726;.274,1.231,2.1107;3.4513,-2.2268,.103;1.6195,.7637,2.718;-1.0953,.4808,1.1907;-1.6858,-.1447,1.6616;-2.348,-1.6947,2.2682;-3.0609,-1.7672,2.9113;2.0831,2.843,.3029;2.4152,3.715,.5428;.8019,-2.0676,3.2209;.5381,.2813,-2.6751;.4991,-.3332,-1.8652;-.2473,.0784,-3.2808;.1886,2.5227,-1.6597;-.7185,2.5371,-1.3029;.8173,2.7491,-.9386;-.0062,-2.616,3.1727;.1894,-3.4552,3.5993;.4388,1.2597,-2.2973;-2.3538,-2.1725,-.5284;-1.388,-2.1435,-.6295;-2.5018,-2.1612,.4354;2.2792,-1.0109,3.0061;2.9907,-1.0648,3.6537;2.6648,-1.2342,2.1291;-1.5955,-.1436,-4.0229;-1.7415,-.638,-4.8346;-2.3747,-.2488,-3.4362;3.5724,.8038,-.7711;4.2777,1.0535,-1.3748;3.1644,1.6264,-.4258;-2.4367,1.995,-.7137;-2.8878,1.2849,-1.2258;-3.0826,2.6974,-.5789;.3198,-1.1133,-.5225;1.1897,-1.386,-.163;-3.0766,-1.0113,-1.4077;-.1034,-.5211,.1452;-4.3463,-.4106,-2.1322;1.7798,2.3981,1.1502; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1471.7159829438 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482917418 0.000000 3.435365 0.000000 5.344455 3.766629 0.000000 6.872695 5.253474 5.054178 0.000000 6.975968 5.289815 5.727777 0.993748 0.000000 6.560954 3.331281 4.552965 4.019616 3.909586 0.000000 5.699566 2.421212 3.838597 4.157036 4.162387 0.976661 0.000000 7.434364 6.111681 5.622580 0.963529 1.575434 4.965285 5.107092 0.000000 6.954796 3.883350 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1.826312 5.392250 6.482872 6.344314 4.760147 3.988563 7.291048 5.453942 2.778303 3.283960 4.744876 5.261644 4.709599 5.298851 6.517281 3.953893 3.919882 3.880323 2.839984 1.895573 3.347725 6.501810 7.429877 3.364073 4.172527 4.270218 4.312638 6.716565 7.608780 6.673435 4.028872 4.939471 3.528544 6.126254 6.812169 5.620598 0.000000 1.790816 2.261113 5.339164 6.636423 6.578773 5.422234 4.596962 7.367653 6.011763 3.114345 3.438869 4.623592 5.144039 5.428985 6.095519 6.680341 3.852857 3.807659 3.556817 3.344378 2.505985 3.994233 6.547375 7.430963 3.495002 3.567278 3.789370 3.845007 7.062434 7.992991 6.959379 3.396172 4.246787 2.738839 6.494008 7.170743 6.114420 0.984929 0.000000 3.283149 2.487058 5.999617 7.379541 7.220041 5.294205 4.544278 8.209995 6.059546 3.463208 3.879178 5.285415 5.666935 5.242359 5.702567 7.227220 4.831240 4.864917 4.711506 3.449545 2.477672 3.916732 7.195185 8.125058 4.173745 4.924395 5.129194 4.997143 7.439887 8.303825 7.471462 4.705684 5.570898 4.164764 6.921762 7.583439 6.339986 0.963651 1.565741 0.000000 4.092957 3.181202 3.833742 2.785885 3.034002 4.021360 3.525799 3.381966 3.963962 2.734689 3.119426 3.904281 4.862923 4.409333 5.370112 3.893129 2.574085 1.563172 3.057727 3.811952 3.874580 3.916431 4.002413 4.742442 2.965641 2.875795 1.997345 3.158673 4.037458 4.957498 3.541866 4.106234 4.803024 4.061690 3.783714 4.591966 3.950575 4.158884 4.066274 5.108841 0.000000 5.070796 3.855877 4.007909 1.824884 2.216329 3.878209 3.585622 2.427503 3.620218 3.246310 3.624702 4.303699 5.259742 4.347298 5.293404 3.473653 3.084542 2.117198 3.732214 4.303485 4.508979 4.223592 3.751089 4.408799 3.481143 3.648094 2.726890 3.819222 3.372155 4.232524 2.730020 4.919252 5.565499 4.971089 3.292748 4.117636 3.611485 4.988482 4.988887 5.924417 0.979948 0.000000 1.004246 3.264116 4.497201 6.283504 6.512535 6.228120 5.351041 6.809846 6.498153 3.592167 3.479402 3.809227 4.384683 6.663647 7.503552 6.130511 4.042718 3.668138 3.563886 4.818206 4.261857 5.433543 5.743083 6.458279 4.278687 1.626060 2.176944 2.247126 6.940240 7.901487 6.747068 3.128196 3.696726 2.277924 6.921674 7.638753 6.846359 3.151115 2.311159 3.800198 3.511372 4.459950 0.000000 3.937091 2.290104 3.315261 3.184278 3.395416 3.292324 2.659950 3.942984 3.352368 1.755212 2.223801 3.305026 4.236931 4.015242 4.944286 3.559723 3.001482 2.107090 3.480966 3.550711 3.439156 3.565954 3.682992 4.541552 3.070957 2.871492 2.209684 2.920061 3.755224 4.709440 3.479571 4.443126 5.243597 4.249623 4.013251 4.897244 3.951725 3.537347 3.590853 4.445025 0.987696 1.585884 3.389998 0.000000 0.963838 4.151971 5.817259 7.771473 7.913111 7.378854 6.484146 8.312538 7.777838 4.733419 4.641358 5.000567 5.378614 7.606078 8.360316 7.609607 4.963007 4.853428 4.284951 5.421595 4.747443 6.170193 7.200198 7.917839 5.070958 3.105923 3.743403 3.613756 8.405977 9.366801 8.245797 3.348553 3.760341 2.369365 8.126101 8.780140 7.966978 3.383214 2.413217 3.697228 4.985743 5.956219 1.580472 4.816778 0.000000 6.613342 3.716091 5.799471 4.109925 3.619078 1.612749 2.133592 5.027906 2.270450 3.455991 4.328664 5.919425 6.624478 1.003917 1.583382 5.018625 4.544749 4.265241 5.396576 3.231499 3.504022 2.326468 5.694010 6.541265 3.870334 6.387066 5.816199 6.295221 3.913455 4.441355 3.864600 6.679296 7.578579 6.730564 3.073503 3.797676 2.235280 4.627625 5.354512 5.169292 4.154391 4.048656 6.461548 3.616316 7.496130 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7467,1.2095,.107;.8083,.6572,1.799;-1.0477,3.5643,.2852;-2.498,-.6705,-2.0616;-2.3432,-1.6142,-1.7914;-2.3199,-.4782,1.9494;-1.5505,.1219,1.9076;-2.7412,-.6775,-2.9939;-2.9725,-.0986,1.3359;-.0264,.9507,1.3838;-.015,1.9308,1.3556;-.1518,3.5931,.7021;-.1147,4.3928,1.237;-1.3616,-2.877,1.5748;-1.6665,-3.4954,2.2479;-3.0698,2.3961,-.3086;1.5364,-1.8594,-1.3205;.9239,-1.0492,-1.3804;2.4909,-1.5635,-1.4828;1.3134,-2.5201,1.065;1.698,-1.8005,1.5985;.3897,-2.6775,1.3626;-2.5311,3.1993,-.4532;-3.0622,3.8133,-.9683;1.448,-2.2129,-.3321;1.7727,2.4847,-1.0635;1.1714,1.8314,-1.4579;1.1974,3.0521,-.5176;-3.8346,.742,-.1532;-4.7954,.6704,-.1421;-3.5103,.2053,-.9111;3.9334,-.9839,-1.5143;4.5534,-.9988,-2.2492;4.053,-.1523,-1.0078;-1.8724,-3.0604,-1.115;-1.9123,-3.9449,-1.4893;-1.7393,-3.1473,-.147;2.4244,-.1298,2.1223;3.0226,.3238,1.4848;2.8592,-.1044,2.9819;.0153,.216,-1.25;-.8774,.0386,-1.6133;3.028,1.7634,-.3233;-.094,.4426,-.2949;4.4945,1.7967,.2651;-1.7967,-1.9927,1.7661; 0.3118418 0.2549923 0.1936850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56030737414 -1147.56030737 1 1.143865380708e+03 -5.639954289662e+03 1.876860910377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT142.700S Tue Nov 5 12:10:40 2024 -19.28355 -19.26129 -19.25816 -19.25516 -19.25505 -19.25070 -19.24764 -19.24655 -19.24364 -19.24134 -19.24099 -19.23858 -19.23768 -19.22874 -19.21797 -1.19204 -1.15496 -1.15365 -1.14553 -1.14298 -1.14223 -1.13850 -1.13469 -1.13347 -1.12626 -1.12441 -1.12003 -1.11990 -1.11309 -1.10312 -0.69602 -0.68424 -0.67923 -0.67653 -0.67048 -0.66924 -0.66724 -0.66501 -0.66336 -0.66306 -0.65875 -0.65311 -0.65223 -0.64995 -0.63755 -0.63319 -0.56701 -0.55868 -0.55662 -0.55423 -0.54646 -0.53773 -0.52397 -0.51981 -0.51206 -0.50690 -0.50650 -0.49914 -0.49452 -0.48887 -0.47622 -0.46028 -0.45892 -0.45363 -0.45065 -0.44921 -0.44752 -0.44553 -0.44412 -0.44298 -0.44019 -0.43282 -0.43211 -0.42511 -0.41830 -0.11997 -0.10130 -0.08623 -0.07802 -0.06833 -0.06386 -0.05485 -0.04597 -0.04174 -0.03412 -0.02265 -0.01449 -0.00431 -0.00073 0.00318 0.00591 0.01404 0.01727 0.01992 0.02141 0.02907 0.03159 0.03810 0.03859 0.04349 0.04763 0.05361 0.06113 0.06350 0.06507 0.07103 0.07816 0.08198 0.08375 0.08557 0.08822 0.09328 0.10412 0.10578 0.10680 0.11177 0.11683 0.12165 0.12496 0.13179 0.13298 0.13424 0.13746 0.14053 0.14219 0.14567 0.15017 0.15216 0.15489 0.15728 0.15812 0.16396 0.16965 0.17065 0.17515 0.18074 0.18322 0.18607 0.18933 0.19116 0.19385 0.19798 0.20460 0.20795 0.20931 0.22680 0.22918 0.23756 0.24091 0.25116 0.26187 0.26278 0.27419 0.28767 0.29487 0.31640 0.32698 0.32926 0.33570 0.34281 0.34856 0.35048 0.36270 0.36774 0.39279 0.40115 0.40804 0.41701 0.41893 0.42454 0.43103 0.43321 0.43722 0.45265 0.45693 0.46311 0.46415 0.47049 0.47248 0.48456 0.48564 0.49150 0.49662 0.50078 0.51358 0.51564 0.52231 0.53716 0.54774 0.55051 0.55314 0.56763 0.57375 0.58332 0.58936 0.60427 0.63539 0.80511 0.83356 0.83746 0.84217 0.85022 0.86151 0.86861 0.87678 0.88485 0.88523 0.88959 0.90145 0.90253 0.90934 0.91221 0.91595 0.92701 0.93102 0.93402 0.93846 0.94210 0.94519 0.95120 0.95558 0.96022 0.96426 0.96653 0.96767 0.97515 0.98358 0.99032 0.99458 0.99806 1.00262 1.00901 1.01249 1.01889 1.02385 1.02896 1.03244 1.03522 1.03938 1.05831 1.07227 1.08895 1.10848 1.12292 1.12828 1.13957 1.14929 1.16057 1.16746 1.17221 1.18256 1.18740 1.19670 1.20149 1.21223 1.21881 1.22919 1.23417 1.24013 1.24939 1.25558 1.26222 1.26914 1.27370 1.28384 1.28759 1.29733 1.30363 1.32462 1.32507 1.33845 1.34076 1.34561 1.35497 1.36473 1.37224 1.39104 1.39720 1.40548 1.41505 1.42903 1.43292 1.44188 1.44663 1.45376 1.45915 1.46277 1.47986 1.48360 1.48694 1.49149 1.50597 1.51425 1.52621 1.53868 1.54755 1.55796 1.56694 1.57509 1.58384 1.59067 1.60554 1.61321 1.62018 1.62812 1.62869 1.64399 1.65020 1.66207 1.67124 1.69080 1.69383 1.71675 1.74365 1.76306 1.76994 1.78674 1.81624 1.90426 1.90488 1.91273 1.91978 1.92197 1.92576 1.92840 1.93947 1.94536 2.05968 2.06699 2.09872 2.11393 2.13458 2.14861 2.15049 2.16771 2.18062 2.18662 2.18944 2.19970 2.21554 2.22293 2.23461 2.24140 2.25501 2.26737 2.27558 2.28012 2.28854 2.29800 2.34516 2.35449 2.36384 2.38379 2.40748 2.42614 2.44227 2.45294 2.45925 2.46763 2.50554 2.51596 2.53194 2.55774 2.56276 2.57283 2.58363 2.59802 2.60721 2.62049 2.63310 2.63578 2.65461 2.68933 2.69783 2.71540 2.72778 2.74273 2.75685 2.77919 2.78888 2.81192 2.95576 2.95893 2.96156 2.96982 2.97321 2.97849 2.98643 2.99053 3.00168 3.00495 3.01134 3.01842 3.01962 3.02958 3.03309 3.03626 3.04022 3.04309 3.05316 3.05543 3.05757 3.06376 3.07225 3.08603 3.09173 3.09964 3.11953 3.12548 3.16312 3.17320 3.17657 3.18127 3.18599 3.18652 3.19412 3.19704 3.20579 3.21221 3.22021 3.22116 3.22830 3.23248 3.25420 3.26295 3.48778 3.58048 3.58121 3.59226 3.59368 3.60114 3.61100 3.61308 3.62411 3.62934 3.63465 3.64225 3.65588 3.66344 3.67775 3.72227 3.77221 3.77894 3.78522 3.78762 3.79619 3.79906 3.80004 3.81274 3.81965 3.82397 3.82866 3.83293 3.84673 3.86036 3.87102 4.83857 4.85042 4.85894 4.89138 4.89344 4.90219 4.90557 4.92687 4.92878 4.93260 4.93615 4.94391 4.96361 5.02057 5.04709 5.21722 5.26999 5.27183 5.28567 5.29782 5.29971 5.31298 5.33628 5.35560 5.35928 5.37908 5.38569 5.39157 5.42717 5.53266 5.53932 5.55147 5.55283 5.55806 5.55993 5.56422 5.57139 5.57417 5.58855 5.59462 5.61869 5.63411 5.63899 5.65935 5.70735 49.75184 49.76820 49.77354 49.77618 49.78413 49.79875 49.80188 49.80811 49.81331 49.82323 49.82868 49.83163 49.84525 49.84888 49.86486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.734716 0.397190 0.431421 -0.741080 0.433175 -0.647188 0.342297 0.317249 0.354937 -0.782451 0.393519 -0.756201 0.320358 -0.768465 0.316350 0.392502 -0.609298 0.415326 0.505238 -0.658320 0.353166 0.400796 -0.700925 0.314187 0.458546 -0.604855 0.296349 0.364112 -0.700216 0.308788 0.374849 -0.684290 0.324346 0.380383 -0.689014 0.317123 0.376172 -0.702624 0.362958 0.324115 -0.794648 0.433300 0.415737 0.402629 0.316739 0.430434 1.00000 -0.6460 1.3180 -0.8537 1.6979 -32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689 23.1337 -4.2507 -18.8830 6.2378 13.6428 5.9689 25.6803 34.7779 -12.2818 -77.5902 49.3000 -55.4232 20.8993 -28.9470 23.6707 29.6632 -1852.9159 -1688.5232 -938.6296 9.9320 19.2637 81.9310 92.9423 154.7640 17.8647 -766.2021 -479.4851 -486.7183 37.1240 55.2747 18.4364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF20 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5603074 RMSD=9.055e-10 Dipole=-0.0084981,-0.6098238,0.2725749 Quadrupole=16.5971683,-12.6586613,-3.938507,-3.6858041,9.449616,-8.1880057 PG=C01 [X(H31O15)] 0 -3.4076815493 -0.254514504 -1.9787952117 0 -1.6593691808 1.0780334615 0.6611767629 0 -1.545397962 -2.1011560919 2.6779219099 0 2.9230944686 -1.4777136727 0.4000696485 0 3.2833117448 -0.6677205338 -0.0490282333 0 1.159714566 1.5483158513 2.3726194162 0 0.2739714633 1.2309553207 2.1106865667 0 3.4513364381 -2.2267744221 0.1029899917 0 1.6195310525 0.76367512 2.7179704813 0 -1.0953179803 0.480763729 1.1906795801 0 -1.6857849922 -0.1446941915 1.6615998957 0 -2.348033952 -1.694699457 2.2682040348 0 -3.0609445066 -1.7672057599 2.9112998413 0 2.0830553996 2.8429655767 0.3028495856 0 2.4152102951 3.7150246775 0.5427516678 0 0.8019164107 -2.0676172889 3.220919556 0 0.538126229 0.2812796867 -2.6750517792 0 0.4991180486 -0.3331958581 -1.8651977346 0 -0.2472633403 0.0783906251 -3.2807796061 0 0.1886212515 2.5227317611 -1.6596894302 0 -0.718476206 2.5371083359 -1.3029111147 0 0.8172663325 2.7490803671 -0.9385740878 0 -0.0062126419 -2.6160344939 3.1727271984 0 0.1893794842 -3.4551830093 3.5992931216 0 0.4387942119 1.2596565485 -2.2973401963 0 -2.3538071594 -2.1725463514 -0.5284034867 0 -1.3879837376 -2.1435495314 -0.6294946626 0 -2.5018322841 -2.1611794003 0.435393802 0 2.2791780822 -1.0109004199 3.0061432337 0 2.9907244436 -1.0648274088 3.6536798747 0 2.664784523 -1.2342204826 2.1291310848 0 -1.5955343174 -0.1436148629 -4.0228561757 0 -1.7414733071 -0.6380388419 -4.8346277457 0 -2.3747206961 -0.2487998146 -3.4362022392 0 3.572379835 0.8038336756 -0.7711447467 0 4.2776579314 1.0535386505 -1.374751848 0 3.1644274434 1.6263776575 -0.4258199939 0 -2.4366734065 1.9950399315 -0.7137098251 0 -2.887804791 1.2848976144 -1.2258272245 0 -3.0825709277 2.6973639586 -0.5788730202 0 0.3197900213 -1.113281752 -0.5225082517 0 1.189693244 -1.3859638425 -0.1630486984 0 -3.0766425444 -1.0113413322 -1.4077122399 0 -0.1033734419 -0.5210843198 0.1451577061 0 -4.3463416995 -0.4106171764 -2.1322017422 0 1.7797782765 2.3980672483 1.1501612689 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4077,-.2545,-1.9788;-1.6594,1.078,.6612;-1.5454,-2.1012,2.6779;2.9231,-1.4777,.4001;3.2833,-.6677,-.049;1.1597,1.5483,2.3726;.274,1.231,2.1107;3.4513,-2.2268,.103;1.6195,.7637,2.718;-1.0953,.4808,1.1907;-1.6858,-.1447,1.6616;-2.348,-1.6947,2.2682;-3.0609,-1.7672,2.9113;2.0831,2.843,.3029;2.4152,3.715,.5428;.8019,-2.0676,3.2209;.5381,.2813,-2.6751;.4991,-.3332,-1.8652;-.2473,.0784,-3.2808;.1886,2.5227,-1.6597;-.7185,2.5371,-1.3029;.8173,2.7491,-.9386;-.0062,-2.616,3.1727;.1894,-3.4552,3.5993;.4388,1.2597,-2.2973;-2.3538,-2.1725,-.5284;-1.388,-2.1435,-.6295;-2.5018,-2.1612,.4354;2.2792,-1.0109,3.0061;2.9907,-1.0648,3.6537;2.6648,-1.2342,2.1291;-1.5955,-.1436,-4.0229;-1.7415,-.638,-4.8346;-2.3747,-.2488,-3.4362;3.5724,.8038,-.7711;4.2777,1.0535,-1.3748;3.1644,1.6264,-.4258;-2.4367,1.995,-.7137;-2.8878,1.2849,-1.2258;-3.0826,2.6974,-.5789;.3198,-1.1133,-.5225;1.1897,-1.386,-.163;-3.0766,-1.0113,-1.4077;-.1034,-.5211,.1452;-4.3463,-.4106,-2.1322;1.7798,2.3981,1.1502; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1471.7159829438 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482917418 0.000000 3.435365 0.000000 5.344455 3.766629 0.000000 6.872695 5.253474 5.054178 0.000000 6.975968 5.289815 5.727777 0.993748 0.000000 6.560954 3.331281 4.552965 4.019616 3.909586 0.000000 5.699566 2.421212 3.838597 4.157036 4.162387 0.976661 0.000000 7.434364 6.111681 5.622580 0.963529 1.575434 4.965285 5.107092 0.000000 6.954796 3.883350 4.269149 3.477897 3.531762 0.972810 1.548443 4.374520 0.000000 3.991645 0.977373 3.013432 4.539641 4.693430 2.760765 1.812223 5.402397 3.127789 0.000000 4.028581 1.580066 2.209154 4.960864 5.281262 3.386547 2.436131 5.757981 3.586944 0.980620 0.000000 4.608035 3.277933 0.988585 5.596589 6.175460 4.778321 3.931816 6.213208 4.689080 2.731849 1.791385 0.000000 5.130447 3.888811 1.569353 6.496061 7.086748 5.394147 4.555394 7.106871 5.324433 3.446388 2.466852 0.962845 0.000000 6.704363 4.153207 6.576548 4.402657 3.726842 2.610100 3.023183 5.254941 3.220421 4.058361 4.997647 6.639848 7.383659 0.000000 7.484752 4.854889 7.353457 5.219467 4.506912 3.101502 3.635096 6.047473 3.751686 4.817060 5.741726 7.411531 8.102663 0.963518 0.000000 6.931457 4.743978 2.409534 3.578348 4.337003 3.731301 3.520217 4.094660 2.989593 3.770361 3.509668 3.311936 3.886876 5.854082 6.573755 0.000000 4.042431 4.073601 6.218633 4.270656 3.915692 5.241253 4.886200 4.742852 5.521488 4.201406 4.892217 6.055592 6.953915 4.221011 5.066390 6.352116 0.000000 3.909243 3.610153 5.286366 3.509561 3.340975 4.683542 4.278424 4.021815 4.843953 3.541630 4.153027 5.200479 6.127427 4.159001 5.085049 5.382239 1.017332 0.000000 3.434273 4.304921 6.476241 5.101106 4.844157 6.008426 5.537869 5.517547 6.319774 4.568922 5.152303 6.192601 7.047331 5.090742 5.910437 6.926631 1.012377 1.652380 0.000000 4.555032 3.299794 6.572825 5.265312 4.727613 4.260519 3.986440 6.025791 4.930080 3.733997 4.653979 6.296800 7.060962 2.746450 3.351120 6.728133 2.485402 2.880098 2.965254 0.000000 3.934692 2.621416 6.168008 5.681547 5.278016 4.244389 3.787299 6.485251 4.977834 3.254006 4.112916 5.772046 6.463269 3.243547 3.822820 6.631752 2.924138 3.168177 3.190501 0.974845 0.000000 5.287138 3.389000 6.495077 4.908387 4.306646 3.538800 3.449328 5.725584 4.237426 3.651980 4.626024 6.328486 7.089350 1.775435 2.383443 6.364134 3.030398 3.234235 3.708333 0.983075 1.592538 0.000000 6.609459 4.763082 1.696769 4.190972 4.999661 4.397883 4.000720 4.639984 3.777868 3.834687 3.348431 2.674163 3.181233 6.511676 7.270651 0.977833 6.548836 5.554043 6.997555 7.056708 6.862473 6.809212 0.000000 7.368731 5.709680 2.385742 4.649582 5.536480 5.242259 4.917621 4.936951 4.541016 4.789942 4.269688 3.362970 3.726554 7.356577 8.106087 1.563236 7.310963 6.301064 7.746754 7.961932 7.795086 7.712287 0.961449 0.000000 4.146030 3.631542 6.323394 4.576130 4.106211 4.734086 4.411201 5.195401 5.176242 3.889275 4.707361 6.110550 6.967065 3.459978 4.242779 6.453975 1.053449 1.651534 1.683216 1.436852 1.989987 2.051309 6.718679 7.553953 0.000000 2.625478 3.530384 3.307438 5.402828 5.854179 5.882651 5.045180 5.839631 5.911663 3.402807 3.058521 2.837144 3.534954 6.747747 7.652084 4.901737 4.358055 3.648207 4.132774 5.457965 5.045296 5.869102 4.405253 5.015061 4.765268 0.000000 3.077051 3.481103 3.311432 4.482046 4.933155 5.397530 4.653813 4.895149 5.357483 3.207134 3.055032 3.085421 3.934165 6.146764 7.082467 4.430250 3.711334 2.892317 3.642468 5.032014 4.776012 5.375545 4.073012 4.700117 4.207213 0.971532 0.000000 3.206905 3.354582 2.438709 5.467925 5.994412 5.560587 4.692363 5.962802 5.545319 3.086843 2.497144 1.897485 2.568644 6.788242 7.662807 4.322345 4.988169 4.199994 4.889652 5.793698 5.317515 6.083983 3.732024 4.350555 5.274205 0.975165 1.541089 0.000000 7.600138 5.037327 3.990460 2.724732 3.234212 2.864287 3.138250 3.358661 1.915019 4.111957 4.275400 4.735317 5.394247 4.711533 5.331151 1.828956 6.080869 5.230474 6.862569 6.215061 6.335791 5.642290 2.797716 3.270107 6.055525 5.941969 5.286666 5.548870 0.000000 8.562767 5.930455 4.754207 3.280401 3.735418 3.438347 3.877137 3.764264 2.469645 5.015074 5.165730 5.551452 6.137358 5.227119 5.732022 2.446170 6.919544 6.099295 7.738103 6.996732 7.162395 6.352843 3.408693 3.682973 6.879696 6.876109 6.219511 6.459685 0.963592 0.000000 7.396602 5.118566 4.333403 1.765125 2.334069 3.172858 3.434155 2.389367 2.330423 4.237951 4.509225 5.035845 5.803433 4.505237 5.203260 2.314483 5.468052 4.632129 6.282524 5.882281 6.119501 5.356382 3.183195 3.636163 5.546900 5.755798 4.986163 5.515608 0.983725 1.568177 0.000000 2.733928 4.841143 6.981039 6.462205 6.314201 7.166319 6.557808 6.843469 7.523202 5.274563 5.685173 6.523002 7.270901 6.415872 7.198607 7.869043 2.559222 3.013138 1.554927 3.984617 3.918368 4.868479 7.772723 8.499974 3.014145 4.111294 3.944327 4.976739 8.072943 8.989528 7.562188 0.000000 3.328531 5.758082 7.656211 7.061537 6.939114 8.071025 7.469441 7.339579 8.384682 6.162269 6.515172 7.206571 7.938225 7.289587 8.071146 8.567635 3.271924 3.732384 2.271647 4.878111 4.858097 5.761854 8.428602 9.099204 3.846120 4.612292 4.480476 5.538161 8.819430 9.727652 8.262232 0.961627 0.000000 1.786358 4.365859 6.442167 6.655378 6.607706 7.033084 6.322438 7.097972 7.406281 4.855633 5.145197 5.884861 6.562564 6.588724 7.381559 7.597130 3.056961 3.276298 2.158074 4.172302 3.880124 5.041251 7.408885 8.145778 3.389441 3.486622 3.527227 4.320024 7.983946 8.928624 7.572358 0.980999 1.583699 0.000000 7.162386 5.431200 6.821047 2.645519 1.664477 4.032178 4.400782 3.156477 3.998644 5.073513 5.870796 7.108559 8.010720 2.744013 3.397116 5.644225 3.620030 3.454667 4.627549 3.897941 4.658161 3.376784 6.328977 6.977438 3.515168 6.636072 5.771684 6.866083 4.385605 4.838315 3.659097 6.178885 6.843093 6.601407 0.000000 7.819227 6.276456 7.764293 3.375214 2.389352 4.899915 5.311239 3.691474 4.888766 5.981503 6.798371 8.045106 8.954436 3.291303 3.772140 6.553060 4.033765 4.054742 5.005873 4.354301 5.212245 3.878069 7.245473 7.860262 3.953546 7.422955 6.547998 7.718324 5.239091 5.606139 4.484685 6.552864 7.145776 7.085182 0.961307 0.000000 7.010143 4.975064 6.760930 3.221136 2.327873 3.443288 3.865871 3.899838 3.607545 4.697971 5.569432 6.976715 7.836328 1.783371 2.421137 5.703137 3.710228 3.607715 4.710275 3.343846 4.083584 2.651894 6.403168 7.132651 3.326582 6.700243 5.914244 6.869773 4.417836 4.890304 3.867873 6.223245 6.973739 6.577298 0.980945 1.570955 0.000000 2.757498 1.826312 5.392250 6.482872 6.344314 4.760147 3.988563 7.291048 5.453942 2.778303 3.283960 4.744876 5.261644 4.709599 5.298851 6.517281 3.953893 3.919882 3.880323 2.839984 1.895573 3.347725 6.501810 7.429877 3.364073 4.172527 4.270218 4.312638 6.716565 7.608780 6.673435 4.028872 4.939471 3.528544 6.126254 6.812169 5.620598 0.000000 1.790816 2.261113 5.339164 6.636423 6.578773 5.422234 4.596962 7.367653 6.011763 3.114345 3.438869 4.623592 5.144039 5.428985 6.095519 6.680341 3.852857 3.807659 3.556817 3.344378 2.505985 3.994233 6.547375 7.430963 3.495002 3.567278 3.789370 3.845007 7.062434 7.992991 6.959379 3.396172 4.246787 2.738839 6.494008 7.170743 6.114420 0.984929 0.000000 3.283149 2.487058 5.999617 7.379541 7.220041 5.294205 4.544278 8.209995 6.059546 3.463208 3.879178 5.285415 5.666935 5.242359 5.702567 7.227220 4.831240 4.864917 4.711506 3.449545 2.477672 3.916732 7.195185 8.125058 4.173745 4.924395 5.129194 4.997143 7.439887 8.303825 7.471462 4.705684 5.570898 4.164764 6.921762 7.583439 6.339986 0.963651 1.565741 0.000000 4.092957 3.181202 3.833742 2.785885 3.034002 4.021360 3.525799 3.381966 3.963962 2.734689 3.119426 3.904281 4.862923 4.409333 5.370112 3.893129 2.574085 1.563172 3.057727 3.811952 3.874580 3.916431 4.002413 4.742442 2.965641 2.875795 1.997345 3.158673 4.037458 4.957498 3.541866 4.106234 4.803024 4.061690 3.783714 4.591966 3.950575 4.158884 4.066274 5.108841 0.000000 5.070796 3.855877 4.007909 1.824884 2.216329 3.878209 3.585622 2.427503 3.620218 3.246310 3.624702 4.303699 5.259742 4.347298 5.293404 3.473653 3.084542 2.117198 3.732214 4.303485 4.508979 4.223592 3.751089 4.408799 3.481143 3.648094 2.726890 3.819222 3.372155 4.232524 2.730020 4.919252 5.565499 4.971089 3.292748 4.117636 3.611485 4.988482 4.988887 5.924417 0.979948 0.000000 1.004246 3.264116 4.497201 6.283504 6.512535 6.228120 5.351041 6.809846 6.498153 3.592167 3.479402 3.809227 4.384683 6.663647 7.503552 6.130511 4.042718 3.668138 3.563886 4.818206 4.261857 5.433543 5.743083 6.458279 4.278687 1.626060 2.176944 2.247126 6.940240 7.901487 6.747068 3.128196 3.696726 2.277924 6.921674 7.638753 6.846359 3.151115 2.311159 3.800198 3.511372 4.459950 0.000000 3.937091 2.290104 3.315261 3.184278 3.395416 3.292324 2.659950 3.942984 3.352368 1.755212 2.223801 3.305026 4.236931 4.015242 4.944286 3.559723 3.001482 2.107090 3.480966 3.550711 3.439156 3.565954 3.682992 4.541552 3.070957 2.871492 2.209684 2.920061 3.755224 4.709440 3.479571 4.443126 5.243597 4.249623 4.013251 4.897244 3.951725 3.537347 3.590853 4.445025 0.987696 1.585884 3.389998 0.000000 0.963838 4.151971 5.817259 7.771473 7.913111 7.378854 6.484146 8.312538 7.777838 4.733419 4.641358 5.000567 5.378614 7.606078 8.360316 7.609607 4.963007 4.853428 4.284951 5.421595 4.747443 6.170193 7.200198 7.917839 5.070958 3.105923 3.743403 3.613756 8.405977 9.366801 8.245797 3.348553 3.760341 2.369365 8.126101 8.780140 7.966978 3.383214 2.413217 3.697228 4.985743 5.956219 1.580472 4.816778 0.000000 6.613342 3.716091 5.799471 4.109925 3.619078 1.612749 2.133592 5.027906 2.270450 3.455991 4.328664 5.919425 6.624478 1.003917 1.583382 5.018625 4.544749 4.265241 5.396576 3.231499 3.504022 2.326468 5.694010 6.541265 3.870334 6.387066 5.816199 6.295221 3.913455 4.441355 3.864600 6.679296 7.578579 6.730564 3.073503 3.797676 2.235280 4.627625 5.354512 5.169292 4.154391 4.048656 6.461548 3.616316 7.496130 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7467,1.2095,.107;.8083,.6572,1.799;-1.0477,3.5643,.2852;-2.498,-.6705,-2.0616;-2.3432,-1.6142,-1.7914;-2.3199,-.4782,1.9494;-1.5505,.1219,1.9076;-2.7412,-.6775,-2.9939;-2.9725,-.0986,1.3359;-.0264,.9507,1.3838;-.015,1.9308,1.3556;-.1518,3.5931,.7021;-.1147,4.3928,1.237;-1.3616,-2.877,1.5748;-1.6665,-3.4954,2.2479;-3.0698,2.3961,-.3086;1.5364,-1.8594,-1.3205;.9239,-1.0492,-1.3804;2.4909,-1.5635,-1.4828;1.3134,-2.5201,1.065;1.698,-1.8005,1.5985;.3897,-2.6775,1.3626;-2.5311,3.1993,-.4532;-3.0622,3.8133,-.9683;1.448,-2.2129,-.3321;1.7727,2.4847,-1.0635;1.1714,1.8314,-1.4579;1.1974,3.0521,-.5176;-3.8346,.742,-.1532;-4.7954,.6704,-.1421;-3.5103,.2053,-.9111;3.9334,-.9839,-1.5143;4.5534,-.9988,-2.2492;4.053,-.1523,-1.0078;-1.8724,-3.0604,-1.115;-1.9123,-3.9449,-1.4893;-1.7393,-3.1473,-.147;2.4244,-.1298,2.1223;3.0226,.3238,1.4848;2.8592,-.1044,2.9819;.0153,.216,-1.25;-.8774,.0386,-1.6133;3.028,1.7634,-.3233;-.094,.4426,-.2949;4.4945,1.7967,.2651;-1.7967,-1.9927,1.7661; 0.3118418 0.2549923 0.1936850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56030737414 -1147.56030737 1 1.143865380708e+03 -5.639954289662e+03 1.876860910377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT18418.300S Tue Nov 5 12:55:02 2024 -19.28355 -19.26129 -19.25816 -19.25516 -19.25505 -19.25070 -19.24764 -19.24655 -19.24364 -19.24134 -19.24099 -19.23858 -19.23768 -19.22874 -19.21797 -1.19204 -1.15496 -1.15365 -1.14553 -1.14298 -1.14223 -1.13850 -1.13469 -1.13347 -1.12626 -1.12441 -1.12003 -1.11990 -1.11309 -1.10312 -0.69602 -0.68424 -0.67923 -0.67653 -0.67048 -0.66924 -0.66724 -0.66501 -0.66336 -0.66306 -0.65875 -0.65311 -0.65223 -0.64995 -0.63755 -0.63319 -0.56701 -0.55868 -0.55662 -0.55423 -0.54646 -0.53773 -0.52397 -0.51981 -0.51206 -0.50690 -0.50650 -0.49914 -0.49452 -0.48887 -0.47622 -0.46028 -0.45892 -0.45363 -0.45065 -0.44921 -0.44752 -0.44553 -0.44412 -0.44298 -0.44019 -0.43282 -0.43211 -0.42511 -0.41830 -0.11997 -0.10130 -0.08623 -0.07802 -0.06833 -0.06386 -0.05485 -0.04597 -0.04174 -0.03412 -0.02265 -0.01449 -0.00431 -0.00073 0.00318 0.00591 0.01404 0.01727 0.01992 0.02141 0.02907 0.03159 0.03810 0.03859 0.04349 0.04763 0.05361 0.06113 0.06350 0.06507 0.07103 0.07816 0.08198 0.08375 0.08557 0.08822 0.09328 0.10412 0.10578 0.10680 0.11177 0.11683 0.12165 0.12496 0.13179 0.13298 0.13424 0.13746 0.14053 0.14219 0.14567 0.15017 0.15216 0.15489 0.15728 0.15812 0.16396 0.16965 0.17065 0.17515 0.18074 0.18322 0.18607 0.18933 0.19116 0.19385 0.19798 0.20460 0.20795 0.20931 0.22680 0.22918 0.23756 0.24091 0.25116 0.26187 0.26278 0.27419 0.28767 0.29487 0.31640 0.32698 0.32926 0.33570 0.34281 0.34856 0.35048 0.36270 0.36774 0.39279 0.40115 0.40804 0.41701 0.41893 0.42454 0.43103 0.43321 0.43722 0.45265 0.45693 0.46311 0.46415 0.47049 0.47248 0.48456 0.48564 0.49150 0.49662 0.50078 0.51358 0.51564 0.52231 0.53716 0.54774 0.55051 0.55314 0.56763 0.57375 0.58332 0.58936 0.60427 0.63539 0.80511 0.83356 0.83746 0.84217 0.85022 0.86151 0.86861 0.87678 0.88485 0.88523 0.88959 0.90145 0.90253 0.90934 0.91221 0.91595 0.92701 0.93102 0.93402 0.93846 0.94210 0.94519 0.95120 0.95558 0.96022 0.96426 0.96653 0.96767 0.97515 0.98358 0.99032 0.99458 0.99806 1.00262 1.00901 1.01249 1.01889 1.02385 1.02896 1.03244 1.03522 1.03938 1.05831 1.07227 1.08895 1.10848 1.12292 1.12828 1.13957 1.14929 1.16057 1.16746 1.17221 1.18256 1.18740 1.19670 1.20149 1.21223 1.21881 1.22919 1.23417 1.24013 1.24939 1.25558 1.26222 1.26914 1.27370 1.28384 1.28759 1.29733 1.30363 1.32462 1.32507 1.33845 1.34076 1.34561 1.35497 1.36473 1.37224 1.39104 1.39720 1.40548 1.41505 1.42903 1.43292 1.44188 1.44663 1.45376 1.45915 1.46277 1.47986 1.48360 1.48694 1.49149 1.50597 1.51425 1.52621 1.53868 1.54755 1.55796 1.56694 1.57509 1.58384 1.59067 1.60554 1.61321 1.62018 1.62812 1.62869 1.64399 1.65020 1.66207 1.67124 1.69080 1.69383 1.71675 1.74365 1.76306 1.76994 1.78674 1.81624 1.90426 1.90488 1.91273 1.91978 1.92197 1.92576 1.92840 1.93947 1.94536 2.05968 2.06699 2.09872 2.11393 2.13458 2.14861 2.15049 2.16771 2.18062 2.18662 2.18944 2.19970 2.21554 2.22293 2.23461 2.24140 2.25501 2.26737 2.27558 2.28012 2.28854 2.29800 2.34516 2.35449 2.36384 2.38379 2.40748 2.42614 2.44227 2.45294 2.45925 2.46763 2.50554 2.51596 2.53194 2.55774 2.56276 2.57283 2.58363 2.59802 2.60721 2.62049 2.63310 2.63578 2.65461 2.68933 2.69783 2.71540 2.72778 2.74273 2.75685 2.77919 2.78888 2.81192 2.95576 2.95893 2.96156 2.96982 2.97321 2.97849 2.98643 2.99053 3.00168 3.00495 3.01134 3.01842 3.01962 3.02958 3.03309 3.03626 3.04022 3.04309 3.05316 3.05543 3.05757 3.06376 3.07225 3.08603 3.09173 3.09964 3.11953 3.12548 3.16312 3.17320 3.17657 3.18127 3.18599 3.18652 3.19412 3.19704 3.20579 3.21221 3.22021 3.22116 3.22830 3.23248 3.25420 3.26295 3.48778 3.58048 3.58121 3.59226 3.59368 3.60114 3.61100 3.61308 3.62411 3.62934 3.63465 3.64225 3.65588 3.66344 3.67775 3.72227 3.77221 3.77894 3.78522 3.78762 3.79619 3.79906 3.80004 3.81274 3.81965 3.82397 3.82866 3.83293 3.84673 3.86036 3.87102 4.83857 4.85042 4.85894 4.89138 4.89344 4.90219 4.90557 4.92687 4.92878 4.93260 4.93615 4.94391 4.96361 5.02057 5.04709 5.21722 5.26999 5.27183 5.28567 5.29782 5.29971 5.31298 5.33628 5.35560 5.35928 5.37908 5.38569 5.39157 5.42717 5.53266 5.53932 5.55147 5.55283 5.55806 5.55993 5.56422 5.57139 5.57417 5.58855 5.59462 5.61869 5.63411 5.63899 5.65935 5.70735 49.75184 49.76820 49.77354 49.77618 49.78413 49.79875 49.80188 49.80811 49.81331 49.82323 49.82868 49.83163 49.84525 49.84888 49.86486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.734716 0.397190 0.431421 -0.741080 0.433175 -0.647188 0.342297 0.317249 0.354937 -0.782451 0.393519 -0.756201 0.320358 -0.768465 0.316350 0.392502 -0.609298 0.415326 0.505238 -0.658320 0.353166 0.400796 -0.700925 0.314187 0.458546 -0.604855 0.296349 0.364112 -0.700216 0.308788 0.374849 -0.684290 0.324346 0.380383 -0.689014 0.317123 0.376172 -0.702624 0.362958 0.324115 -0.794648 0.433300 0.415737 0.402629 0.316739 0.430434 1.00000 -0.6460 1.3180 -0.8537 1.6979 -32.2533 -59.6377 -74.2700 6.2378 13.6428 5.9689 23.1337 -4.2507 -18.8830 6.2378 13.6428 5.9689 25.6803 34.7779 -12.2818 -77.5902 49.3000 -55.4232 20.8993 -28.9470 23.6707 29.6632 -1852.9159 -1688.5232 -938.6296 9.9320 19.2637 81.9310 92.9423 154.7640 17.8647 -766.2021 -479.4851 -486.7183 37.1240 55.2747 18.4364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF20 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5603074 RMSD=9.054e-10 Dipole=-0.0084981,-0.6098238,0.2725749 Quadrupole=16.5971683,-12.6586613,-3.938507,-3.6858041,9.449616,-8.1880057 PG=C01 [X(H31O15)] 0 -3.4076815493 -0.254514504 -1.9787952117 0 -1.6593691808 1.0780334615 0.6611767629 0 -1.545397962 -2.1011560919 2.6779219099 0 2.9230944686 -1.4777136727 0.4000696485 0 3.2833117448 -0.6677205338 -0.0490282333 0 1.159714566 1.5483158513 2.3726194162 0 0.2739714633 1.2309553207 2.1106865667 0 3.4513364381 -2.2267744221 0.1029899917 0 1.6195310525 0.76367512 2.7179704813 0 -1.0953179803 0.480763729 1.1906795801 0 -1.6857849922 -0.1446941915 1.6615998957 0 -2.348033952 -1.694699457 2.2682040348 0 -3.0609445066 -1.7672057599 2.9112998413 0 2.0830553996 2.8429655767 0.3028495856 0 2.4152102951 3.7150246775 0.5427516678 0 0.8019164107 -2.0676172889 3.220919556 0 0.538126229 0.2812796867 -2.6750517792 0 0.4991180486 -0.3331958581 -1.8651977346 0 -0.2472633403 0.0783906251 -3.2807796061 0 0.1886212515 2.5227317611 -1.6596894302 0 -0.718476206 2.5371083359 -1.3029111147 0 0.8172663325 2.7490803671 -0.9385740878 0 -0.0062126419 -2.6160344939 3.1727271984 0 0.1893794842 -3.4551830093 3.5992931216 0 0.4387942119 1.2596565485 -2.2973401963 0 -2.3538071594 -2.1725463514 -0.5284034867 0 -1.3879837376 -2.1435495314 -0.6294946626 0 -2.5018322841 -2.1611794003 0.435393802 0 2.2791780822 -1.0109004199 3.0061432337 0 2.9907244436 -1.0648274088 3.6536798747 0 2.664784523 -1.2342204826 2.1291310848 0 -1.5955343174 -0.1436148629 -4.0228561757 0 -1.7414733071 -0.6380388419 -4.8346277457 0 -2.3747206961 -0.2487998146 -3.4362022392 0 3.572379835 0.8038336756 -0.7711447467 0 4.2776579314 1.0535386505 -1.374751848 0 3.1644274434 1.6263776575 -0.4258199939 0 -2.4366734065 1.9950399315 -0.7137098251 0 -2.887804791 1.2848976144 -1.2258272245 0 -3.0825709277 2.6973639586 -0.5788730202 0 0.3197900213 -1.113281752 -0.5225082517 0 1.189693244 -1.3859638425 -0.1630486984 0 -3.0766425444 -1.0113413322 -1.4077122399 0 -0.1033734419 -0.5210843198 0.1451577061 0 -4.3463416995 -0.4106171764 -2.1322017422 0 1.7797782765 2.3980672483 1.1501612689 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4077,-.2545,-1.9788;-1.6594,1.078,.6612;-1.5454,-2.1012,2.6779;2.9231,-1.4777,.4001;3.2833,-.6677,-.049;1.1597,1.5483,2.3726;.274,1.231,2.1107;3.4513,-2.2268,.103;1.6195,.7637,2.718;-1.0953,.4808,1.1907;-1.6858,-.1447,1.6616;-2.348,-1.6947,2.2682;-3.0609,-1.7672,2.9113;2.0831,2.843,.3029;2.4152,3.715,.5428;.8019,-2.0676,3.2209;.5381,.2813,-2.6751;.4991,-.3332,-1.8652;-.2473,.0784,-3.2808;.1886,2.5227,-1.6597;-.7185,2.5371,-1.3029;.8173,2.7491,-.9386;-.0062,-2.616,3.1727;.1894,-3.4552,3.5993;.4388,1.2597,-2.2973;-2.3538,-2.1725,-.5284;-1.388,-2.1435,-.6295;-2.5018,-2.1612,.4354;2.2792,-1.0109,3.0061;2.9907,-1.0648,3.6537;2.6648,-1.2342,2.1291;-1.5955,-.1436,-4.0229;-1.7415,-.638,-4.8346;-2.3747,-.2488,-3.4362;3.5724,.8038,-.7711;4.2777,1.0535,-1.3748;3.1644,1.6264,-.4258;-2.4367,1.995,-.7137;-2.8878,1.2849,-1.2258;-3.0826,2.6974,-.5789;.3198,-1.1133,-.5225;1.1897,-1.386,-.163;-3.0766,-1.0113,-1.4077;-.1034,-.5211,.1452;-4.3463,-.4106,-2.1322;1.7798,2.3981,1.1502; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF20/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1471.7159829438 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482917418 0.000000 3.435365 0.000000 5.344455 3.766629 0.000000 6.872695 5.253474 5.054178 0.000000 6.975968 5.289815 5.727777 0.993748 0.000000 6.560954 3.331281 4.552965 4.019616 3.909586 0.000000 5.699566 2.421212 3.838597 4.157036 4.162387 0.976661 0.000000 7.434364 6.111681 5.622580 0.963529 1.575434 4.965285 5.107092 0.000000 6.954796 3.883350 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5.799471 4.109925 3.619078 1.612749 2.133592 5.027906 2.270450 3.455991 4.328664 5.919425 6.624478 1.003917 1.583382 5.018625 4.544749 4.265241 5.396576 3.231499 3.504022 2.326468 5.694010 6.541265 3.870334 6.387066 5.816199 6.295221 3.913455 4.441355 3.864600 6.679296 7.578579 6.730564 3.073503 3.797676 2.235280 4.627625 5.354512 5.169292 4.154391 4.048656 6.461548 3.616316 7.496130 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7467,1.2095,.107;.8083,.6572,1.799;-1.0477,3.5643,.2852;-2.498,-.6705,-2.0616;-2.3432,-1.6142,-1.7914;-2.3199,-.4782,1.9494;-1.5505,.1219,1.9076;-2.7412,-.6775,-2.9939;-2.9725,-.0986,1.3359;-.0264,.9507,1.3838;-.015,1.9308,1.3556;-.1518,3.5931,.7021;-.1147,4.3928,1.237;-1.3616,-2.877,1.5748;-1.6665,-3.4954,2.2479;-3.0698,2.3961,-.3086;1.5364,-1.8594,-1.3205;.9239,-1.0492,-1.3804;2.4909,-1.5635,-1.4828;1.3134,-2.5201,1.065;1.698,-1.8005,1.5985;.3897,-2.6775,1.3626;-2.5311,3.1993,-.4532;-3.0622,3.8133,-.9683;1.448,-2.2129,-.3321;1.7727,2.4847,-1.0635;1.1714,1.8314,-1.4579;1.1974,3.0521,-.5176;-3.8346,.742,-.1532;-4.7954,.6704,-.1421;-3.5103,.2053,-.9111;3.9334,-.9839,-1.5143;4.5534,-.9988,-2.2492;4.053,-.1523,-1.0078;-1.8724,-3.0604,-1.115;-1.9123,-3.9449,-1.4893;-1.7393,-3.1473,-.147;2.4244,-.1298,2.1223;3.0226,.3238,1.4848;2.8592,-.1044,2.9819;.0153,.216,-1.25;-.8774,.0386,-1.6133;3.028,1.7634,-.3233;-.094,.4426,-.2949;4.4945,1.7967,.2651;-1.7967,-1.9927,1.7661; 0.3118418 0.2549923 0.1936850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.37D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 947 947 947 947 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57325721598 -1147.60275004641 -0.029492830426 -1147.60288419352 -0.000134147115 -1147.60294868714 -0.000064493614 -1147.60296310182 -0.000014414683 -1147.60296340392 -0.000000302100 -1147.60296347628 -0.000000072361 -1147.60296348076 -0.000000004474 -1147.60296348084 -0.000000000084 -1147.60296348 9 1.143753582842e+03 -5.640022174690e+03 1.876997937164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4281.400S Tue Nov 5 13:04:15 2024 -19.28392 -19.26038 -19.25726 -19.25414 -19.25381 -19.25088 -19.24697 -19.24580 -19.24291 -19.24194 -19.23976 -19.23818 -19.23697 -19.22903 -19.21818 -1.19142 -1.15339 -1.15206 -1.14430 -1.14153 -1.14046 -1.13723 -1.13342 -1.13208 -1.12538 -1.12276 -1.11864 -1.11839 -1.11199 -1.10205 -0.69532 -0.68374 -0.67760 -0.67485 -0.66911 -0.66740 -0.66576 -0.66377 -0.66192 -0.66150 -0.65766 -0.65149 -0.65059 -0.64854 -0.63671 -0.63221 -0.56686 -0.55823 -0.55626 -0.55371 -0.54621 -0.53724 -0.52378 -0.51941 -0.51188 -0.50716 -0.50645 -0.49891 -0.49501 -0.48885 -0.47621 -0.45974 -0.45854 -0.45346 -0.45023 -0.44912 -0.44793 -0.44534 -0.44384 -0.44270 -0.44112 -0.43333 -0.43231 -0.42583 -0.41906 -0.12050 -0.10198 -0.08729 -0.07922 -0.06920 -0.06477 -0.05580 -0.04668 -0.04272 -0.03499 -0.02354 -0.01544 -0.00453 -0.00146 0.00253 0.00571 0.01270 0.01597 0.01914 0.02052 0.02797 0.03055 0.03641 0.03683 0.04241 0.04578 0.05146 0.05933 0.06094 0.06324 0.06870 0.07464 0.07961 0.08057 0.08248 0.08577 0.09007 0.09985 0.10079 0.10375 0.10743 0.11402 0.11624 0.12035 0.12844 0.12983 0.13038 0.13262 0.13777 0.13953 0.13985 0.14548 0.14864 0.15071 0.15351 0.15604 0.16129 0.16521 0.16732 0.17197 0.17468 0.17996 0.18203 0.18618 0.18706 0.19014 0.19435 0.19760 0.20066 0.20513 0.21666 0.22134 0.22972 0.23385 0.24535 0.24951 0.25480 0.26534 0.27621 0.28462 0.30222 0.30871 0.31358 0.31974 0.33077 0.33409 0.33760 0.34352 0.34683 0.35548 0.36940 0.37671 0.38098 0.38464 0.39285 0.39452 0.39725 0.40439 0.40573 0.41133 0.41843 0.42603 0.42983 0.43730 0.44207 0.44340 0.44704 0.45136 0.45679 0.45994 0.46618 0.46867 0.47613 0.47947 0.48184 0.48938 0.49410 0.49835 0.50479 0.50903 0.51412 0.52023 0.52810 0.53513 0.54131 0.54584 0.55306 0.55697 0.56023 0.57246 0.58832 0.59187 0.60399 0.61218 0.61942 0.62530 0.63053 0.64471 0.64609 0.66400 0.66721 0.66918 0.67672 0.68122 0.68375 0.68887 0.69435 0.70010 0.70639 0.71507 0.72373 0.72607 0.72984 0.73457 0.73635 0.74338 0.74796 0.75017 0.75513 0.75676 0.76255 0.76969 0.77097 0.77661 0.78111 0.78461 0.78539 0.78940 0.79622 0.79775 0.80063 0.80814 0.81235 0.81833 0.82133 0.82906 0.83331 0.83940 0.84449 0.85043 0.85396 0.85575 0.86263 0.86660 0.87071 0.87445 0.88711 0.88833 0.89557 0.89835 0.90144 0.90702 0.91483 0.91738 0.92203 0.92795 0.93166 0.94071 0.94260 0.94750 0.95434 0.95726 0.96062 0.96539 0.96994 0.97316 0.98099 0.98173 0.98830 0.99385 1.00148 1.00346 1.00680 1.01269 1.01517 1.02065 1.02642 1.02990 1.03894 1.04132 1.04413 1.05161 1.05349 1.06198 1.06760 1.07066 1.07650 1.08023 1.08476 1.09105 1.09934 1.10734 1.10939 1.11944 1.12457 1.13147 1.13647 1.13797 1.15050 1.15234 1.15504 1.15833 1.16462 1.17119 1.17689 1.18604 1.19178 1.19326 1.19950 1.20447 1.20510 1.21798 1.22413 1.22948 1.23461 1.23832 1.24102 1.24771 1.25643 1.26872 1.27880 1.28489 1.28921 1.29462 1.30031 1.30624 1.30693 1.32510 1.33902 1.34532 1.35392 1.35789 1.36815 1.37177 1.37882 1.38881 1.39631 1.40291 1.40820 1.41526 1.41764 1.42428 1.43472 1.44431 1.44583 1.45167 1.46512 1.47262 1.48342 1.48789 1.49279 1.50674 1.51334 1.52088 1.53279 1.53468 1.54960 1.55202 1.56348 1.56577 1.58632 1.59170 1.59728 1.60200 1.60719 1.63082 1.63116 1.63917 1.64951 1.65688 1.67351 1.68775 1.69398 1.71208 1.72564 1.75912 1.77070 1.77895 1.79034 1.81215 1.81942 1.85403 1.87372 1.88802 1.90350 1.92528 1.92803 1.94235 1.96147 1.98899 2.00879 2.03249 2.04576 2.06349 2.06610 2.07356 2.07994 2.09581 2.10436 2.12403 2.13874 2.14609 2.15334 2.16418 2.17619 2.18958 2.19292 2.22163 2.24035 2.27545 2.61150 2.61810 2.62287 2.63008 2.63390 2.64217 2.65331 2.65651 2.66852 2.68253 2.69064 2.70603 2.71611 2.72163 2.72868 2.74276 2.74698 2.75351 2.77309 2.78788 2.80116 2.81738 2.83413 2.84494 2.84873 2.87545 2.91247 2.93128 2.94040 2.95264 2.97172 3.00701 3.01326 3.02850 3.03780 3.04060 3.04510 3.06030 3.08440 3.09191 3.10294 3.10981 3.12519 3.13122 3.13830 3.14491 3.16123 3.16417 3.17384 3.17750 3.18541 3.18923 3.19676 3.20334 3.20985 3.22177 3.22721 3.23497 3.23589 3.24623 3.24879 3.25390 3.26078 3.26306 3.27582 3.28270 3.28440 3.28850 3.29188 3.30259 3.31053 3.31429 3.32046 3.32758 3.33177 3.33976 3.34173 3.34533 3.35324 3.35585 3.36144 3.36638 3.37322 3.37523 3.37943 3.38524 3.38829 3.40290 3.41592 3.41732 3.42215 3.42513 3.44648 3.45212 3.45906 3.46113 3.46974 3.47638 3.48793 3.48897 3.50232 3.51709 3.52489 3.54501 3.56311 3.58777 3.66733 3.67931 3.68293 3.69401 3.69884 3.72075 3.73161 3.76003 3.77090 3.78286 3.79212 3.81574 3.83317 3.86532 3.87128 3.87997 3.88401 3.88970 3.90407 3.91226 3.92159 3.92913 3.93545 3.94895 3.98367 3.99323 4.00809 4.01045 4.01491 4.03079 4.03537 4.04464 4.05824 4.05953 4.06453 4.06837 4.07437 4.09289 4.09775 4.10750 4.11508 4.15649 4.16212 4.17690 4.19703 4.21174 4.21823 4.22293 4.22883 4.24502 4.25117 4.25730 4.26168 4.27164 4.28159 4.28886 4.31117 4.31286 4.32081 4.33795 4.34372 4.39044 4.50417 4.52476 4.53394 4.53561 4.53671 4.54054 4.54351 4.54796 4.54993 4.55865 4.59520 4.60973 4.62783 4.64796 4.67203 4.70067 4.70298 4.71980 4.72598 4.73889 4.74709 4.76148 4.76690 4.76881 4.77501 4.78235 4.79345 4.80059 4.80883 4.82271 4.82976 4.92705 4.94040 4.96944 4.98463 5.00048 5.00519 5.02002 5.03181 5.03894 5.04318 5.05064 5.06072 5.06117 5.07441 5.07775 5.08074 5.09519 5.09819 5.10621 5.11093 5.11470 5.12712 5.12910 5.13187 5.13523 5.13705 5.14392 5.15776 5.16695 5.16781 5.17433 5.18245 5.18417 5.19238 5.19631 5.20542 5.20852 5.22104 5.23372 5.23549 5.24347 5.24863 5.24998 5.26244 5.26387 5.26904 5.27289 5.27722 5.28838 5.29323 5.29707 5.30875 5.31742 5.32588 5.33397 5.33617 5.34198 5.34498 5.35120 5.35355 5.36615 5.37051 5.37631 5.38136 5.38261 5.40004 5.41048 5.41164 5.43084 5.43502 5.44026 5.44333 5.44981 5.45144 5.45741 5.45819 5.45957 5.46557 5.46685 5.47140 5.47218 5.47594 5.48077 5.48165 5.48737 5.50659 5.50908 5.52712 5.52890 5.53010 5.55840 5.57207 5.57506 5.58267 5.59360 5.59621 5.61363 5.61670 5.62983 5.64369 5.65003 5.65864 5.66710 5.66949 5.68993 5.69558 5.70405 5.71127 5.71562 5.71796 5.72653 5.74904 5.75746 5.76802 5.77902 5.79432 5.80455 5.82290 5.85295 6.59551 6.66142 6.78568 6.79335 6.81955 6.83508 6.85297 6.86442 6.86927 6.87446 6.88325 6.88874 6.89099 6.89380 6.90238 6.90521 6.91635 6.92041 6.92769 6.93611 6.93970 6.94586 6.95099 6.97038 6.98191 6.99619 7.00127 7.02151 7.03475 7.03888 7.08088 14.23792 14.23896 14.24067 14.24550 14.25459 14.25762 14.25929 14.26383 14.26729 14.26789 14.27589 14.28170 14.28805 14.29074 14.29264 14.29577 14.30232 14.30511 14.31116 14.31657 14.32082 14.32272 14.32723 14.32944 14.33605 14.33763 14.34658 14.34911 14.35341 14.35401 14.35934 14.36489 14.36898 14.37122 14.37292 14.37702 14.38532 14.38712 14.39247 14.41040 14.42160 14.42185 14.43724 14.44019 14.46232 14.54495 14.54857 14.55806 14.56051 14.56292 14.56518 14.57310 14.57604 14.58671 14.59307 14.59581 14.60539 14.60663 14.62600 14.73314 14.78247 14.90585 14.91152 14.91494 14.92123 14.92649 14.92860 14.93496 14.94212 14.94952 14.95134 14.97801 14.98437 14.98736 14.99173 49.88042 49.88376 49.89867 49.90884 49.91416 49.91743 49.91921 49.93803 49.94094 49.95224 49.95692 49.96521 49.97089 49.99783 50.01355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.780628 0.377488 0.449289 -0.741447 0.471918 -0.720727 0.371588 0.270897 0.354924 -0.747982 0.375890 -0.706118 0.264394 -0.799215 0.280270 0.395337 -0.763892 0.531911 0.523150 -0.716502 0.346704 0.418068 -0.633041 0.244612 0.573299 -0.610295 0.276319 0.342802 -0.694194 0.269490 0.420031 -0.643974 0.254455 0.397979 -0.621877 0.245603 0.386464 -0.680004 0.395174 0.278035 -0.877449 0.426122 0.515050 0.482472 0.279371 0.518238 1.00000 -0.4567 1.1483 -0.8704 1.5116 -32.7670 -59.1427 -73.8548 5.7680 12.9702 5.7962 22.4878 -3.8879 -18.5999 5.7680 12.9702 5.7962 27.1301 33.0641 -12.0326 -73.1359 47.0654 -53.2970 20.2250 -28.9662 22.7981 29.1593 -1868.3546 -1687.5257 -935.8211 6.5581 13.8333 78.6835 89.9396 150.1098 17.2340 -764.7045 -480.0381 -484.7132 36.8475 52.1278 18.3374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF20 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6029635 RMSD=6.177e-09 Dipole=-0.0177126,-0.565506,0.1831539 Quadrupole=15.8706755,-12.3494134,-3.5212622,-3.4131118,9.1682519,-8.087451 PG=C01 [X(H31O15)] 0 -3.4076815493 -0.254514504 -1.9787952117 0 -1.6593691808 1.0780334615 0.6611767629 0 -1.545397962 -2.1011560919 2.6779219099 0 2.9230944686 -1.4777136727 0.4000696485 0 3.2833117448 -0.6677205338 -0.0490282333 0 1.159714566 1.5483158513 2.3726194162 0 0.2739714633 1.2309553207 2.1106865667 0 3.4513364381 -2.2267744221 0.1029899917 0 1.6195310525 0.76367512 2.7179704813 0 -1.0953179803 0.480763729 1.1906795801 0 -1.6857849922 -0.1446941915 1.6615998957 0 -2.348033952 -1.694699457 2.2682040348 0 -3.0609445066 -1.7672057599 2.9112998413 0 2.0830553996 2.8429655767 0.3028495856 0 2.4152102951 3.7150246775 0.5427516678 0 0.8019164107 -2.0676172889 3.220919556 0 0.538126229 0.2812796867 -2.6750517792 0 0.4991180486 -0.3331958581 -1.8651977346 0 -0.2472633403 0.0783906251 -3.2807796061 0 0.1886212515 2.5227317611 -1.6596894302 0 -0.718476206 2.5371083359 -1.3029111147 0 0.8172663325 2.7490803671 -0.9385740878 0 -0.0062126419 -2.6160344939 3.1727271984 0 0.1893794842 -3.4551830093 3.5992931216 0 0.4387942119 1.2596565485 -2.2973401963 0 -2.3538071594 -2.1725463514 -0.5284034867 0 -1.3879837376 -2.1435495314 -0.6294946626 0 -2.5018322841 -2.1611794003 0.435393802 0 2.2791780822 -1.0109004199 3.0061432337 0 2.9907244436 -1.0648274088 3.6536798747 0 2.664784523 -1.2342204826 2.1291310848 0 -1.5955343174 -0.1436148629 -4.0228561757 0 -1.7414733071 -0.6380388419 -4.8346277457 0 -2.3747206961 -0.2487998146 -3.4362022392 0 3.572379835 0.8038336756 -0.7711447467 0 4.2776579314 1.0535386505 -1.374751848 0 3.1644274434 1.6263776575 -0.4258199939 0 -2.4366734065 1.9950399315 -0.7137098251 0 -2.887804791 1.2848976144 -1.2258272245 0 -3.0825709277 2.6973639586 -0.5788730202 0 0.3197900213 -1.113281752 -0.5225082517 0 1.189693244 -1.3859638425 -0.1630486984 0 -3.0766425444 -1.0113413322 -1.4077122399 0 -0.1033734419 -0.5210843198 0.1451577061 0 -4.3463416995 -0.4106171764 -2.1322017422 0 1.7797782765 2.3980672483 1.1501612689