Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF8 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:-2.4838,.277,2.0638;-2.3534,3.787,1.8398;-4.4175,-.5951,-.9172;3.5917,.4842,-.2864;3.1431,1.3258,-.5183;2.1724,-3.2035,.7772;1.2073,-3.3466,.8357;4.5368,.6551,-.2823;2.5853,-4.0691,.8136;-2.0131,3.0075,1.3934;-1.0318,2.995,1.5499;-3.5029,-.4258,-.6783;-3.3108,.4888,-.9515;-.2398,-.4012,.93;.6073,-.2568,1.4235;-1.0875,-3.3641,1.5094;.3364,-1.1985,-2.594;-.4834,-1.7586,-2.2744;.1636,-.2723,-2.2679;2.4534,-1.8129,-1.5034;2.3893,-2.3872,-.7032;2.9478,-1.0229,-1.2227;-.5567,-3.0306,.7813;-.4824,-2.0486,.8982;1.2489,-1.5174,-2.1383;2.1562,-.1228,2.0227;2.4129,-.9957,2.3357;2.7643,.0712,1.2844;.5957,2.9255,1.7684;.9976,2.2971,2.3743;1.1632,2.9453,.9804;-.1188,1.0297,-1.2856;-.1838,.5255,-.4251;-.9779,1.4894,-1.3874;1.9499,2.59,-.7087;1.1717,2.0903,-1.0587;2.1208,3.3227,-1.3058;-2.5899,2.1989,-1.0871;-2.9558,2.8663,-1.6726;-2.462,2.6152,-.2002;-1.6667,-2.3978,-1.6931;-1.3944,-2.8552,-.8764;-3.0803,-.0292,1.3672;-2.3405,-1.7501,-1.4175;-2.5335,1.2453,2.0467;-1.0167,-.0974,1.4766; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521545/Gau-2074013.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521545/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF8/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 CONF8 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 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 43 45 46 10 12 5 8 22 28 35 7 9 21 23 11 40 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 27 28 30 31 35 33 34 36 38 36 37 39 40 42 44 0.9668 0.9697 1.624 0.9606 0.9603 0.9815 0.9604 1.8875 1.8228 1.7487 0.9774 0.9597 1.7043 1.7929 0.9938 1.7015 1.6436 0.9737 1.9108 1.8608 0.9909 1.6655 1.6427 0.9973 1.6662 0.9608 1.0431 0.997 1.0687 1.4652 1.6553 0.9871 0.9733 1.3933 0.9917 0.9622 0.976 0.961 0.9713 1.8969 0.9994 0.9797 1.6857 1.7866 0.9888 0.9606 0.9603 0.988 0.9749 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 43 43 45 5 5 5 8 8 22 4 7 7 9 6 2 2 11 3 3 13 12 15 15 15 24 24 33 18 18 19 17 21 21 22 4 7 7 16 15 15 27 11 11 30 29 19 19 19 33 33 34 32 5 5 5 31 31 36 13 13 13 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 5 6 6 6 7 10 10 10 12 12 12 13 14 14 14 14 14 14 17 17 17 19 20 20 20 22 23 23 23 26 26 26 29 29 29 31 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 45 46 46 8 22 28 22 28 28 35 9 21 21 23 11 40 40 13 44 44 38 24 33 46 33 46 46 19 25 25 32 22 25 25 20 16 24 24 27 28 28 30 31 31 35 33 34 36 34 36 36 38 31 36 37 36 37 37 34 39 40 39 40 40 42 44 44 105.7803 102.9337 105.6712 107.3589 114.2956 100.9749 118.6759 118.9016 95.2618 163.2324 106.8821 104.3444 114.2196 160.7138 106.6731 121.933 113.893 106.481 111.1578 114.9936 163.7671 106.1523 107.4279 110.4032 123.1783 101.4317 107.8705 105.2112 112.3435 106.6065 162.6286 105.7543 115.8897 113.481 164.6709 117.3469 95.5796 107.1974 106.9827 108.8471 105.0868 121.7071 118.0284 106.2849 163.9305 97.1921 117.1966 116.3685 105.6115 104.5571 112.9613 163.7604 108.7492 102.1306 119.8494 94.7881 118.9803 107.7855 89.8217 122.3769 111.8348 121.1525 101.6184 107.6878 108.1499 112.3753 105.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 10 14 17 6 14 17 4 14 32 10 12 1 10 14 17 6 14 17 4 14 32 10 12 1 11 15 18 21 24 25 28 33 36 40 44 46 11 15 18 21 24 25 28 33 36 40 44 46 29 26 41 20 23 20 26 32 35 38 41 14 29 26 41 20 23 20 26 32 35 38 41 14 7 6 2 1 3 1 6 2 2 4 4 11 7 6 2 1 3 1 6 2 2 4 4 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0821 172.2162 173.0112 181.2877 177.5642 178.9172 184.3555 175.7738 169.1018 173.6987 184.6467 178.8092 172.9035 181.0599 176.8035 173.0179 184.9087 191.6764 180.3462 165.7538 171.8607 175.1617 193.2851 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 43 43 43 45 45 45 8 22 28 5 8 28 5 5 8 8 22 22 4 4 4 9 21 7 7 9 9 6 6 2 2 40 40 2 2 2 11 11 11 3 44 3 3 13 13 12 12 12 15 15 33 33 46 46 24 24 33 33 46 46 15 15 15 24 24 24 46 46 46 18 18 19 19 19 19 25 25 18 25 17 17 17 21 25 11 30 29 29 29 19 33 36 19 19 19 33 33 33 34 34 34 32 32 32 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 14 14 14 14 14 14 5 5 5 22 22 22 26 26 26 26 26 26 35 35 35 7 7 20 20 20 20 23 23 29 29 29 29 38 38 38 38 38 38 13 13 41 41 41 41 38 38 38 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 20 20 20 20 41 41 41 41 19 19 32 32 32 22 22 31 31 35 35 35 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 15 24 33 15 24 33 35 35 35 20 20 20 15 27 15 27 15 27 31 36 37 23 23 22 25 22 25 16 24 30 31 30 31 13 34 39 13 34 39 38 38 18 42 18 42 34 39 40 7 16 7 16 7 16 27 28 27 28 27 28 19 34 36 19 34 36 19 34 36 21 22 21 22 42 44 42 44 32 32 33 34 36 4 4 35 35 5 36 37 38 38 38 5 31 37 5 31 37 5 31 37 13 39 40 -177.1082 -63.6159 63.605 73.6318 -172.8759 -45.655 -159.3325 66.8218 -34.1331 -89.7147 141.9683 14.842 60.9855 173.717 178.0511 -69.2174 -54.2229 58.5086 52.0458 -47.3423 -166.2606 -168.0412 -46.7014 125.5301 2.0046 -117.3784 119.0961 -135.1786 -22.5365 106.0286 -120.2177 -116.2445 17.5092 -121.3877 147.3584 19.2476 106.5822 15.3283 -112.7825 153.817 -82.5955 134.9508 -110.2142 12.1803 127.0153 58.7678 -173.6015 -43.6895 -28.254 92.8533 94.1787 -144.7139 -144.604 -23.4967 -8.5815 102.7935 -138.9544 -27.5795 102.1423 -146.4828 104.6481 -134.9511 -14.2715 -17.8826 102.5182 -136.8022 -135.5343 -15.1335 105.5461 -13.3236 -134.7444 100.4854 -20.9353 -99.4133 14.94 13.9299 128.2832 60.0198 -59.4654 -4.6091 -116.3127 105.5918 -45.8321 82.2797 -51.7345 89.1442 -87.1099 17.4343 130.812 120.7598 13.9179 -99.7738 -39.4695 -148.2341 89.5366 63.614 -45.1505 -167.3798 175.9048 67.1402 -55.089 -69.9173 161.4856 42.359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1510.3441811113 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= 5.91D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 63 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00084 0.00140 0.00202 0.00252 0.00280 0.00366 0.00387 0.00439 0.00517 0.00599 0.00664 0.00722 0.00765 0.00873 0.00924 0.01051 0.01076 0.01226 0.01353 0.01525 0.01600 0.01725 0.01812 0.01919 0.02111 0.02225 0.02319 0.02452 0.02527 0.02649 0.02690 0.02889 0.03078 0.03207 0.03341 0.03432 0.03461 0.03722 0.03790 0.03893 0.04200 0.04232 0.04369 0.04435 0.04657 0.04835 0.05071 0.05106 0.05155 0.05345 0.05445 0.05523 0.05774 0.05825 0.05927 0.06027 0.06280 0.06467 0.06591 0.06719 0.06849 0.07076 0.07122 0.07367 0.07501 0.07797 0.07946 0.08056 0.08074 0.08379 0.08499 0.08687 0.09247 0.09455 0.09488 0.09790 0.10095 0.10255 0.11137 0.11323 0.11562 0.11675 0.12111 0.12780 0.12871 0.13223 0.13597 0.13699 0.13928 0.14106 0.14687 0.15099 0.15909 0.17203 0.18617 0.18697 0.21208 0.32426 0.35127 0.40263 0.41083 0.42099 0.44890 0.46957 0.47098 0.48013 0.48743 0.49133 0.49349 0.49593 0.49951 0.50844 0.51223 0.51737 0.51825 0.52382 0.52787 0.53074 0.54054 0.55012 0.55062 0.55346 0.55369 0.55393 0.55408 0.55510 0.55557 0.55956 0.59069 0.95510 2.17716 -4.18725656e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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-2.83123 -2.86521 -0.40001 1.69247 -0.55821 -2.29894 1.73358 -2.52334 -0.45818 1.97120 -1.98166 -1.90286 0.42747 -2.02664 2.65221 0.44210 1.96134 0.35701 -1.85310 2.72134 -1.34010 2.30643 -1.88925 0.11691 2.20441 0.93596 -3.11939 -0.85237 -0.89387 1.36060 1.43674 -2.59198 -2.93609 -0.68162 -0.73978 1.41726 -3.11748 -0.96043 1.32294 -2.80320 2.08722 -2.09076 0.04969 -0.26785 1.83735 -2.30538 -2.20957 -0.10437 2.03608 0.19781 -2.01097 2.12176 -0.08701 -1.70529 0.35312 0.21109 2.26950 1.08186 -0.95269 -0.11796 -2.10300 1.85980 -2.39102 -0.11677 -1.48098 1.00210 -1.01757 0.80081 2.76908 2.00750 0.09063 -1.95653 -0.96348 -2.76905 1.32465 0.88201 -0.92356 -3.11305 2.87272 1.06715 -1.12234 -1.14025 2.91720 0.85782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.001655 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.062349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 43 45 46 10 12 5 8 22 28 35 7 9 21 23 11 40 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 27 28 30 31 35 33 34 36 38 36 37 39 40 42 44 0.9718 0.9731 1.643 0.9635 0.9641 0.9847 0.9643 1.9067 1.821 1.7764 0.9765 0.9619 1.6836 1.8418 0.996 1.7273 1.6684 0.9783 1.8972 1.8566 0.979 1.7317 1.7363 0.9981 1.8009 0.9636 1.0353 0.9987 1.0614 1.5048 1.6539 0.9889 0.9747 1.424 0.9891 0.9633 0.9812 0.9722 0.971 1.9785 0.9935 0.9811 1.75 1.7947 0.9856 0.9634 0.9637 0.9899 0.9778 0.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 43 43 45 5 5 5 8 8 22 4 7 7 9 6 2 2 11 3 3 13 12 15 15 15 24 24 33 18 18 19 17 21 21 22 4 7 7 16 15 15 27 11 11 30 29 19 19 19 33 33 34 32 5 5 5 31 31 36 13 13 13 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 5 6 6 6 7 10 10 10 12 12 12 13 14 14 14 14 14 14 17 17 17 19 20 20 20 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 14 17 6 14 17 4 14 32 10 12 1 10 14 17 6 14 17 4 14 32 10 12 11 15 18 21 24 25 28 33 36 40 44 46 11 15 18 21 24 25 28 33 36 40 44 29 26 41 20 23 20 26 32 35 38 41 14 29 26 41 20 23 20 26 32 35 38 41 7 6 2 1 3 1 6 2 2 4 4 11 7 6 2 1 3 1 6 2 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8218 170.9278 170.3892 171.4672 176.318 178.8807 184.1446 173.5906 166.042 173.0891 181.3283 177.4468 164.7948 180.2407 182.9681 171.9638 183.9854 200.8583 182.5447 162.1668 170.5755 178.1355 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 43 43 43 45 45 45 8 22 28 5 8 28 5 5 8 8 22 22 4 4 4 9 21 7 7 9 9 6 6 2 2 40 40 2 2 2 11 11 11 3 44 3 3 13 13 12 12 12 15 15 33 33 46 46 24 24 33 33 46 46 15 15 15 24 24 24 46 46 46 18 18 19 19 19 19 25 25 18 25 17 17 17 21 25 11 30 29 29 29 19 33 36 19 19 19 33 33 33 34 34 34 32 32 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 34 34 14 14 14 14 14 14 5 5 5 22 22 22 26 26 26 26 26 26 35 35 35 7 7 20 20 20 20 23 23 29 29 29 29 38 38 38 38 38 38 13 13 41 41 41 41 38 38 38 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 20 20 20 20 41 41 41 41 19 19 32 32 32 22 22 31 31 35 35 35 34 34 34 35 35 35 35 35 35 35 35 35 38 38 15 24 33 15 24 33 35 35 35 20 20 20 15 27 15 27 15 27 31 36 37 23 23 22 25 22 25 16 24 30 31 30 31 13 34 39 13 34 39 38 38 18 42 18 42 34 39 40 7 16 7 16 7 16 27 28 27 28 27 28 19 34 36 19 34 36 19 34 36 21 22 21 22 42 44 42 44 32 32 33 34 36 4 4 35 35 5 36 37 38 38 38 5 31 37 5 31 37 5 31 37 13 39 174.6502 -64.1724 61.2955 61.9442 -176.8784 -51.4105 -172.1245 68.4658 -46.723 -18.4788 -135.8163 91.7404 84.9415 -139.6727 -159.0236 -23.6378 -27.789 107.5968 53.5653 -41.506 -162.3394 -164.102 -22.7772 96.9683 -32.041 -131.6612 99.3295 -144.7269 -26.381 112.9463 -113.5846 -109.0322 24.4369 -116.108 151.9385 25.3226 112.4064 20.4529 -106.163 155.8904 -76.8149 132.1456 -108.234 6.7042 126.3245 53.6302 -178.6874 -48.8245 -51.2122 77.9947 82.2883 -148.5048 -168.2321 -39.0252 -42.4174 81.1719 -178.6324 -55.0431 75.7808 -160.6299 119.6001 -119.7955 2.8637 -15.3048 105.2997 -132.0412 -126.5838 -5.9794 116.6798 11.3217 -115.2801 121.5287 -5.0731 -97.6619 20.2974 12.1159 130.0752 62.0148 -54.5246 -6.8169 -120.547 106.5288 -136.5256 -6.1577 -84.9135 57.3016 -58.1786 45.9885 158.7531 114.799 4.9706 -112.3543 -55.1916 -158.6825 75.9114 50.5624 -52.9286 -178.3346 164.6276 61.1366 -64.2695 -65.1105 167.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0520411104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.4838,.277,2.0638;-2.3534,3.7871,1.8398;-4.4175,-.5951,-.9172;3.5917,.4842,-.2864;3.143,1.3258,-.5183;2.1724,-3.2035,.7772;1.2073,-3.3466,.8357;4.5368,.6551,-.2823;2.5853,-4.0691,.8136;-2.0131,3.0075,1.3934;-1.0318,2.995,1.5499;-3.5029,-.4258,-.6783;-3.3108,.4888,-.9515;-.2398,-.4012,.93;.6073,-.2568,1.4235;-1.0875,-3.3641,1.5095;.3364,-1.1985,-2.594;-.4834,-1.7586,-2.2744;.1636,-.2723,-2.2679;2.4534,-1.8129,-1.5034;2.3892,-2.3872,-.7032;2.9478,-1.0228,-1.2227;-.5567,-3.0306,.7813;-.4824,-2.0486,.8982;1.2489,-1.5174,-2.1383;2.1562,-.1228,2.0227;2.4129,-.9957,2.3357;2.7643,.0713,1.2844;.5957,2.9255,1.7684;.9976,2.2971,2.3743;1.1632,2.9453,.9804;-.1188,1.0297,-1.2856;-.1838,.5255,-.4251;-.9779,1.4895,-1.3873;1.9499,2.59,-.7087;1.1717,2.0903,-1.0587;2.1208,3.3227,-1.3058;-2.5899,2.1989,-1.0871;-2.9558,2.8663,-1.6727;-2.462,2.6152,-.2002;-1.6667,-2.3978,-1.6931;-1.3944,-2.8552,-.8764;-3.0803,-.0292,1.3672;-2.3405,-1.7501,-1.4175;-2.5335,1.2453,2.0467;-1.0167,-.0974,1.4766; 0.000000 3.519583 0.000000 3.658642 5.573587 0.000000 6.517574 7.125615 8.106197 0.000000 6.279258 6.467613 7.810937 0.981497 0.000000 5.953983 8.395232 7.287068 4.092035 4.809856 0.000000 5.316313 8.035901 6.502437 4.649683 5.235598 0.977407 0.000000 7.411909 7.860548 9.063419 0.960408 1.564674 4.647679 5.324316 0.000000 6.793200 9.336120 8.006419 4.791242 5.584829 0.959743 1.556041 5.227551 0.000000 2.850723 0.960572 4.909079 6.372086 5.750602 7.515005 7.145424 7.158497 8.459344 0.000000 3.124052 1.567864 5.517094 5.572500 4.949048 7.020300 6.763038 6.312007 7.970343 0.993831 0.000000 3.008566 5.040870 0.960325 7.163467 6.874742 6.484074 5.745382 8.121688 7.250188 4.277770 4.772107 0.000000 3.133779 4.425649 1.549445 6.934547 6.522343 6.832843 6.190182 7.877900 7.658628 3.677862 4.210931 0.973664 0.000000 2.604076 4.778769 4.571991 4.116309 4.064928 3.700654 3.283025 5.039941 4.631205 3.870270 3.541946 3.638037 3.709952 0.000000 3.201599 5.029122 5.553571 3.518456 3.564436 3.398554 3.201908 4.379722 4.337974 4.186119 3.643701 4.619544 4.642063 0.990943 0.000000 3.938880 7.269840 4.964333 6.318990 6.633574 3.344998 2.391725 7.141178 3.803980 6.439559 6.359424 4.387950 5.083751 3.135787 3.540495 0.000000 5.641456 7.193735 5.076962 4.330544 4.307848 4.330826 4.139571 5.140333 4.990985 6.253870 6.052211 4.359730 4.341374 3.658767 4.135312 4.853441 0.000000 5.192779 7.153876 4.321175 5.058578 5.074300 4.295726 3.879825 5.915826 4.928589 6.205569 6.125557 3.666188 3.846472 3.488572 4.137586 4.154488 1.043110 0.000000 5.106304 6.299810 4.786994 4.031207 3.806830 4.679704 4.491432 4.891580 5.456726 5.375994 5.165275 3.999207 3.792666 3.225853 3.718034 5.039125 0.996980 1.621041 0.000000 6.439609 8.101963 7.002541 2.837874 3.361127 2.685846 3.062092 3.452881 3.236754 7.181775 6.677161 6.171061 6.231287 3.894543 3.794220 4.901149 2.459378 3.036818 2.863711 0.000000 6.204899 8.190292 7.041931 3.140811 3.793233 1.704339 2.164605 3.747589 2.273311 7.271842 6.763676 6.210055 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0.3179489 0.2676691 0.2052552 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= 6.75D-05 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 -1.14206732e+00 7.92205827e-01 -2.27100536e-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 0.001025504 -0.001151007 0.001194005 -0.001253565 0.002592868 0.001379893 -0.003675015 -0.000625024 -0.000845691 -0.002606883 -0.003401467 0.000348460 0.000199489 0.002645677 -0.000446911 0.001122269 0.003375613 -0.000886067 -0.002913026 -0.001428782 0.001011545 0.003391193 0.000549213 -0.000218604 0.001874611 -0.003302329 0.001093165 -0.001044568 -0.003045817 -0.000182371 0.000694194 0.000993883 0.000497002 0.004006077 -0.003070967 0.002682860 0.000008673 0.003934317 -0.001105683 0.000634159 -0.000437099 -0.000755874 -0.000485617 0.000147322 0.000540134 -0.001613765 -0.001558753 0.002238722 -0.000019722 -0.000308591 -0.001951818 0.001798251 0.001203906 -0.000722001 0.000017290 -0.000615927 -0.000236159 0.001259967 -0.000721633 0.000036465 0.000593703 -0.000188648 0.000598128 0.001747190 0.001937793 0.000992527 0.001136102 -0.001049763 -0.002873063 -0.000416574 0.001375251 0.000982056 -0.002248864 0.000671923 -0.001394743 -0.002053598 0.002470348 0.000503598 0.001411954 -0.002939796 0.001511907 0.002525412 0.000176571 -0.001477194 -0.002066661 0.000690981 -0.000104943 0.002267557 -0.002230298 0.002631991 0.002677958 0.000052076 -0.002527355 0.000587124 -0.000118660 -0.000722953 -0.000714867 -0.000203973 0.000188178 -0.000795867 0.000765880 -0.000138647 0.000458960 -0.000843402 0.002848994 -0.001593689 0.000190349 -0.001529643 0.000878011 0.002471173 -0.001843920 0.000811447 -0.003942369 -0.000436174 -0.001515960 0.002154267 -0.001823554 -0.000218781 0.001627048 0.001309809 -0.000515043 -0.000934740 -0.001049372 0.000083366 -0.001394977 0.001990490 -0.002824027 -0.001157168 -0.002560178 -0.002249028 0.001347025 0.000903593 -0.000950006 0.003345526 -0.000082059 0.000564663 -0.000047818 0.000431459 0.004006077 0.001683580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.56017388449 -1147.56017472396 -0.000000839476 -1147.56017468668 0.000000037281 -1147.56017476426 -0.000000077575 -1147.56017476445 -0.000000000190 -1147.56017476457 -0.000000000125 -1147.56017476 6 1.143870132967e+03 -5.681433944275e+03 1.897160288874e+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) PT79848.100S Tue Nov 5 13:35:16 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 -0.571788 0.330058 0.321808 -0.718999 0.376638 -0.698867 0.377385 0.328250 0.317683 -0.754949 0.418742 -0.694222 0.370931 -0.795199 0.417365 0.304281 -0.634678 0.470693 0.397128 -0.625016 0.383453 0.336390 -0.718605 0.382547 0.490715 -0.607135 0.289896 0.354539 -0.586740 0.284963 0.354256 -0.818778 0.353870 0.453477 -0.733701 0.401649 0.320593 -0.746988 0.333385 0.398328 -0.606305 0.351774 0.296049 0.340536 0.331006 0.423583 1.00000 -19.28278 -19.27256 -19.26671 -19.26504 -19.26312 -19.26181 -19.26070 -19.25598 -19.25206 -19.24297 -19.23828 -19.23596 -19.23462 -19.23317 -19.23264 -1.19196 -1.16687 -1.16261 -1.15392 -1.15064 -1.15032 -1.14458 -1.14440 -1.13990 -1.13120 -1.13028 -1.12230 -1.12031 -1.11537 -1.11343 -0.69231 -0.68967 -0.68810 -0.68316 -0.67924 -0.67638 -0.67127 -0.66992 -0.66902 -0.66712 -0.65986 -0.65632 -0.64995 -0.64678 -0.64623 -0.64457 -0.57276 -0.56704 -0.56424 -0.55543 -0.54722 -0.53949 -0.53233 -0.53142 -0.52453 -0.51455 -0.51222 -0.50873 -0.50112 -0.48990 -0.48329 -0.47128 -0.46693 -0.46256 -0.46001 -0.45714 -0.45633 -0.45377 -0.44985 -0.44909 -0.43751 -0.43555 -0.43149 -0.42890 -0.42881 -0.12787 -0.10580 -0.09371 -0.08125 -0.07431 -0.06668 -0.06183 -0.04840 -0.04359 -0.02915 -0.01962 -0.01324 -0.00996 -0.00539 -0.00400 0.00051 0.00500 0.00977 0.01721 0.02146 0.02500 0.03437 0.03713 0.04150 0.04592 0.04991 0.05472 0.06038 0.06303 0.06501 0.06880 0.07264 0.07550 0.07684 0.08642 0.08999 0.09501 0.09761 0.10151 0.10433 0.10562 0.11041 0.11278 0.11868 0.12182 0.12506 0.13094 0.13355 0.13576 0.13849 0.14166 0.14408 0.14776 0.14856 0.15285 0.15530 0.15821 0.15837 0.16450 0.16597 0.16998 0.17348 0.17506 0.17745 0.18528 0.19171 0.19578 0.20116 0.20450 0.20612 0.22108 0.22252 0.23663 0.23952 0.25810 0.25995 0.26648 0.27252 0.28993 0.29984 0.31942 0.32410 0.32708 0.33592 0.34251 0.34766 0.35529 0.37076 0.38228 0.39351 0.40540 0.40968 0.41076 0.41422 0.42319 0.42722 0.43104 0.43695 0.44728 0.45112 0.45274 0.46729 0.47147 0.47852 0.48284 0.48818 0.49058 0.49949 0.50733 0.51569 0.52278 0.52579 0.52886 0.53934 0.54793 0.55900 0.56469 0.57049 0.58087 0.60882 0.61064 0.63816 0.79129 0.80693 0.81183 0.82075 0.84330 0.85111 0.85307 0.87110 0.87594 0.87838 0.88658 0.89060 0.89687 0.89992 0.90734 0.91220 0.91910 0.92567 0.92848 0.92976 0.93361 0.93577 0.93890 0.94044 0.95146 0.96107 0.96413 0.96636 0.97048 0.97319 0.97852 0.98183 0.98481 0.99373 0.99589 1.00764 1.01604 1.02061 1.02529 1.03034 1.04000 1.06467 1.07379 1.08759 1.09927 1.12022 1.12993 1.13766 1.14532 1.15222 1.16721 1.17634 1.18152 1.18705 1.19690 1.19818 1.20193 1.20997 1.21885 1.22274 1.23688 1.24350 1.25338 1.25593 1.26898 1.27178 1.27455 1.28414 1.29250 1.29980 1.30952 1.32263 1.32911 1.33387 1.34170 1.34352 1.36028 1.36156 1.37471 1.38125 1.38703 1.39014 1.40070 1.41339 1.42116 1.42767 1.43972 1.44712 1.45210 1.45856 1.47026 1.47888 1.48433 1.49327 1.50405 1.50563 1.52510 1.53184 1.54063 1.55452 1.56263 1.57092 1.57498 1.58879 1.61077 1.61357 1.61882 1.63155 1.63508 1.65520 1.66771 1.67937 1.68681 1.69824 1.70604 1.72038 1.72323 1.75077 1.75568 1.78281 1.80718 1.89514 1.89864 1.90373 1.90973 1.91478 1.92406 1.92966 1.93192 2.04728 2.05712 2.06787 2.10312 2.11000 2.12402 2.13428 2.14374 2.15282 2.16828 2.17960 2.18333 2.19070 2.19354 2.20824 2.21514 2.23539 2.24005 2.25108 2.26657 2.29415 2.32512 2.35008 2.36829 2.38869 2.40180 2.40635 2.41312 2.41596 2.43446 2.43929 2.44934 2.46746 2.50321 2.52251 2.53406 2.55375 2.56155 2.57394 2.58407 2.59485 2.61491 2.62601 2.63570 2.64776 2.65729 2.67625 2.68661 2.71751 2.72580 2.73318 2.76951 2.80877 2.81422 2.84710 2.93342 2.94355 2.95117 2.95711 2.96014 2.97137 2.97621 2.98620 2.98831 3.00127 3.00758 3.01337 3.01408 3.02049 3.02332 3.02952 3.03326 3.03501 3.04231 3.05071 3.06117 3.06642 3.08208 3.08519 3.08967 3.09950 3.11073 3.14435 3.16351 3.16958 3.17533 3.17620 3.18557 3.19099 3.19999 3.20432 3.20623 3.20740 3.21062 3.21999 3.22295 3.22771 3.24361 3.25451 3.46088 3.55518 3.57470 3.58048 3.58462 3.59697 3.59828 3.60960 3.61306 3.62254 3.62912 3.63869 3.64493 3.65865 3.68585 3.74780 3.76550 3.76876 3.77441 3.78365 3.78649 3.79281 3.79759 3.80345 3.80768 3.81456 3.82028 3.83023 3.84427 3.86479 3.89546 4.86272 4.87186 4.88018 4.88967 4.89811 4.90274 4.90644 4.91593 4.92607 4.92744 4.93676 4.95721 5.00611 5.05878 5.11483 5.21363 5.26312 5.27094 5.27924 5.29513 5.30774 5.30858 5.31989 5.33310 5.35666 5.37218 5.38362 5.40788 5.42703 5.51638 5.52117 5.53452 5.53547 5.54349 5.55114 5.55414 5.56937 5.57952 5.58621 5.58797 5.60856 5.63216 5.63692 5.64800 5.72912 49.74894 49.76430 49.76746 49.77198 49.78075 49.78497 49.79059 49.79916 49.80224 49.80856 49.82550 49.83537 49.84352 49.85385 49.87718 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 -0.601784 0.330694 0.319909 -0.674550 0.372491 -0.674351 0.374963 0.315307 0.306565 -0.746294 0.410143 -0.684851 0.365593 -0.806566 0.422525 0.305981 -0.615051 0.465199 0.397145 -0.662099 0.406440 0.341632 -0.686285 0.360258 0.489856 -0.713992 0.332627 0.350410 -0.600370 0.338128 0.322836 -0.798525 0.353401 0.455859 -0.711698 0.370170 0.326430 -0.738275 0.330554 0.386329 -0.611128 0.351152 0.303274 0.338628 0.333914 0.447406 1.00000 -1.14478095e+00 7.29769948e-01 -1.01551320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9097 1.8549 -0.2581 3.4603 -48.5681 -57.5865 -79.1873 10.8771 19.9696 -5.7526 13.2126 4.1941 -17.4067 10.8771 19.9696 -5.7526 -56.1240 34.1687 9.9760 14.0674 -33.2503 8.5116 -15.4521 35.2959 -4.2640 -27.5179 -1871.0855 -1869.9780 -1047.9400 -98.3215 175.4790 369.4341 -119.4181 183.4969 -19.5555 -701.1233 -629.2806 -423.3097 -5.9810 125.9338 -26.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5601748 8.342E-9 2.24E-5 12.8485194,5.8627339,-18.7112533,-5.9746049,6.1656313,-9.6164399 C01 [X(H31O15)] -0.1430664 1.3308913 0.2483156 -0.000003554 0.000007355 0.000019816 0.000003146 0.000003300 -0.000003102 0.000001096 -0.000000879 0.000000738 0.000017022 -0.000025086 -0.000006755 0.000001971 0.000014055 0.000032688 -0.000033409 0.000002332 0.000043675 0.000010411 -0.000013268 -0.000031040 0.000002644 -0.000000173 -0.000013734 0.000015682 0.000007470 -0.000012833 -0.000008444 -0.000020116 -0.000002223 -0.000004286 0.000011255 0.000000363 -0.000007368 -0.000005836 -0.000010895 0.000015782 0.000013851 0.000017055 -0.000013155 -0.000030107 0.000017794 0.000047776 0.000028671 0.000032466 0.000000251 -0.000001156 0.000006142 -0.000000156 0.000009203 0.000042291 -0.000023839 -0.000024245 0.000011421 0.000029265 0.000003198 -0.000039891 0.000006401 0.000031503 -0.000031068 0.000018600 0.000012890 0.000007525 -0.000036260 -0.000019955 0.000011000 -0.000004745 -0.000026748 0.000014712 0.000000410 0.000035033 0.000004065 -0.000012944 0.000001223 -0.000006515 -0.000041341 0.000008222 -0.000016089 0.000001859 -0.000010939 -0.000000515 0.000012751 0.000000810 0.000002880 0.000007425 -0.000038456 -0.000010062 -0.000005901 0.000006948 0.000012284 0.000021763 0.000037723 0.000020004 0.000035749 0.000052431 0.000058597 -0.000011459 0.000021725 -0.000035185 -0.000045180 -0.000120315 -0.000055830 -0.000031250 -0.000012168 -0.000022213 0.000002796 0.000005938 0.000004482 0.000006260 -0.000007545 -0.000003433 0.000014555 0.000035652 0.000013727 0.000003274 -0.000002910 -0.000007004 -0.000003891 0.000005613 0.000018283 0.000008983 0.000016762 -0.000028069 0.000010181 -0.000013976 -0.000001933 -0.000006145 -0.000001102 -0.000016917 -0.000006890 0.000005873 -0.000004998 -0.000001564 -0.000000979 -0.000006023 0.000005731 -0.000003075 -0.000025680 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:-2.5088,.2427,1.9057;-2.3771,3.7537,1.9254;-4.492,-.5849,-.9257;3.5162,.4685,-.0015;3.1615,1.2998,-.3922;2.0934,-3.8555,.0967;1.1688,-3.837,.41;4.4765,.5114,-.0776;2.3327,-4.7722,-.0693;-2.0272,3.0041,1.4314;-1.0363,3.0311,1.5291;-3.5745,-.4005,-.694;-3.3907,.5167,-.9802;-.1185,-.4771,1.0767;.6109,-.1822,1.6593;-.9408,-3.5228,1.6006;.2955,-1.1843,-2.6038;-.4894,-1.7463,-2.2297;.1193,-.266,-2.2529;2.4433,-1.748,-1.493;2.4149,-2.5606,-.9302;2.8459,-1.0316,-.9689;-.4854,-3.1492,.838;-.307,-2.1982,1.0426;1.2156,-1.4721,-2.1597;2.077,.6005,2.3529;2.4848,.3612,3.1922;2.7572,.4956,1.6536;.6293,2.9684,1.6008;1.1023,2.2636,2.0747;1.1595,3.1246,.8024;-.1116,1.0012,-1.2155;-.1125,.5085,-.3527;-.9754,1.4631,-1.2696;2.0481,2.5938,-.8838;1.2475,2.1032,-1.1835;2.2882,3.2205,-1.575;-2.6018,2.195,-1.069;-2.9255,2.8597,-1.6871;-2.5011,2.6351,-.188;-1.6763,-2.3734,-1.5495;-1.4034,-2.8225,-.725;-3.095,-.0453,1.1861;-2.3775,-1.7414,-1.3012;-2.5502,1.2148,1.9208;-.9782,-.1917,1.4957; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF8 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:-2.5088,.2427,1.9057;-2.3771,3.7537,1.9254;-4.492,-.5849,-.9257;3.5162,.4685,-.0015;3.1615,1.2998,-.3922;2.0934,-3.8555,.0967;1.1688,-3.837,.41;4.4765,.5114,-.0776;2.3327,-4.7722,-.0693;-2.0272,3.0041,1.4314;-1.0363,3.0311,1.5291;-3.5745,-.4005,-.694;-3.3907,.5167,-.9802;-.1185,-.4771,1.0767;.6109,-.1822,1.6593;-.9408,-3.5228,1.6006;.2955,-1.1843,-2.6038;-.4894,-1.7463,-2.2297;.1193,-.266,-2.2529;2.4433,-1.748,-1.493;2.4149,-2.5606,-.9302;2.8459,-1.0316,-.9689;-.4854,-3.1492,.838;-.307,-2.1982,1.0426;1.2156,-1.4721,-2.1597;2.077,.6005,2.3529;2.4848,.3612,3.1922;2.7572,.4956,1.6536;.6293,2.9684,1.6008;1.1023,2.2636,2.0747;1.1595,3.1246,.8024;-.1116,1.0012,-1.2155;-.1125,.5085,-.3527;-.9754,1.4631,-1.2696;2.0481,2.5938,-.8838;1.2475,2.1032,-1.1835;2.2882,3.2205,-1.575;-2.6018,2.195,-1.069;-2.9255,2.8597,-1.6871;-2.5011,2.6351,-.188;-1.6763,-2.3734,-1.5495;-1.4034,-2.8225,-.725;-3.095,-.0453,1.1861;-2.3775,-1.7414,-1.3012;-2.5502,1.2148,1.9208;-.9782,-.1917,1.4957; Optimization 14H2OH3O CONF8 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/CONF8/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 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 43 45 46 10 12 5 8 22 28 35 7 9 21 23 11 40 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 27 28 30 31 35 33 34 36 38 36 37 39 40 42 44 0.9718 0.9731 1.643 0.9635 0.9641 0.9847 0.9643 1.9067 1.821 1.7764 0.9765 0.9619 1.6836 1.8418 0.996 1.7273 1.6684 0.9783 1.8972 1.8566 0.979 1.7317 1.7363 0.9981 1.8009 0.9636 1.0353 0.9987 1.0614 1.5048 1.6539 0.9889 0.9747 1.424 0.9891 0.9633 0.9812 0.9722 0.971 1.9785 0.9935 0.9811 1.75 1.7947 0.9856 0.9634 0.9637 0.9899 0.9778 0.976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 43 43 45 5 5 5 8 8 22 4 7 7 9 6 2 2 11 3 3 13 12 15 15 15 24 24 33 18 18 19 17 21 21 22 4 7 7 16 15 15 27 11 11 30 29 19 19 19 33 33 34 32 5 5 5 31 31 36 13 13 13 34 34 39 18 18 42 1 1 1 4 4 4 4 4 4 5 6 6 6 7 10 10 10 12 12 12 13 14 14 14 14 14 14 17 17 17 19 20 20 20 22 23 23 23 26 26 26 29 29 29 31 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 45 46 46 8 22 28 22 28 28 35 9 21 21 23 11 40 40 13 44 44 38 24 33 46 33 46 46 19 25 25 32 22 25 25 20 16 24 24 27 28 28 30 31 31 35 33 34 36 34 36 36 38 31 36 37 36 37 37 34 39 40 39 40 40 42 44 44 106.3729 107.3839 107.918 106.8485 109.6522 101.4154 110.1892 119.0848 109.0455 161.9088 108.0024 111.2179 125.4714 158.7626 106.8511 123.1815 111.7595 106.7241 112.8538 116.7809 160.2846 113.092 108.4421 107.8086 123.2518 101.4669 100.729 103.7867 111.0245 104.7837 161.7211 108.0405 113.6351 117.7413 175.0734 117.6147 104.1854 107.1148 124.9066 104.0857 107.5134 122.2648 120.2502 104.5859 154.5247 99.49 116.687 112.6769 106.2954 107.282 112.8483 169.6576 103.9491 103.3399 121.0765 91.5961 123.2884 107.9412 91.2494 120.7622 113.7391 120.9305 100.8708 107.3532 110.6373 114.3166 106.4617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 10 14 17 6 14 17 4 14 32 10 12 1 10 14 17 6 14 17 4 14 32 10 12 1 11 15 18 21 24 25 28 33 36 40 44 46 11 15 18 21 24 25 28 33 36 40 44 46 29 26 41 20 23 20 26 32 35 38 41 14 29 26 41 20 23 20 26 32 35 38 41 14 7 6 2 1 3 1 6 2 2 4 4 11 7 6 2 1 3 1 6 2 2 4 4 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8218 170.9278 170.3892 171.4672 176.318 178.8807 184.1446 173.5906 166.042 173.0891 181.3283 177.4468 164.7948 180.2407 182.9681 171.9638 183.9854 200.8583 182.5447 162.1668 170.5755 178.1355 191.043 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 43 43 43 45 45 45 8 22 28 5 8 28 5 5 8 8 22 22 4 4 4 9 21 7 7 9 9 6 6 2 2 40 40 2 2 2 11 11 11 3 44 3 3 13 13 12 12 12 15 15 33 33 46 46 24 24 33 33 46 46 15 15 15 24 24 24 46 46 46 18 18 19 19 19 19 25 25 18 25 17 17 17 21 25 11 30 29 29 29 19 33 36 19 19 19 33 33 33 34 34 34 32 32 32 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 29 29 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 14 14 14 14 14 14 5 5 5 22 22 22 26 26 26 26 26 26 35 35 35 7 7 20 20 20 20 23 23 29 29 29 29 38 38 38 38 38 38 13 13 41 41 41 41 38 38 38 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 20 20 20 20 41 41 41 41 19 19 32 32 32 22 22 31 31 35 35 35 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 15 24 33 15 24 33 35 35 35 20 20 20 15 27 15 27 15 27 31 36 37 23 23 22 25 22 25 16 24 30 31 30 31 13 34 39 13 34 39 38 38 18 42 18 42 34 39 40 7 16 7 16 7 16 27 28 27 28 27 28 19 34 36 19 34 36 19 34 36 21 22 21 22 42 44 42 44 32 32 33 34 36 4 4 35 35 5 36 37 38 38 38 5 31 37 5 31 37 5 31 37 13 39 40 174.6502 -64.1724 61.2955 61.9442 -176.8784 -51.4105 -172.1245 68.4658 -46.723 -18.4788 -135.8163 91.7404 84.9415 -139.6727 -159.0236 -23.6378 -27.789 107.5968 53.5653 -41.506 -162.3394 -164.102 -22.7772 96.9683 -32.041 -131.6612 99.3295 -144.7269 -26.381 112.9463 -113.5846 -109.0322 24.4369 -116.108 151.9385 25.3226 112.4064 20.4529 -106.163 155.8904 -76.8149 132.1456 -108.234 6.7042 126.3245 53.6302 -178.6874 -48.8245 -51.2122 77.9947 82.2883 -148.5048 -168.2321 -39.0252 -42.4174 81.1719 -178.6324 -55.0431 75.7808 -160.6299 119.6001 -119.7955 2.8637 -15.3048 105.2997 -132.0412 -126.5838 -5.9794 116.6798 11.3217 -115.2801 121.5287 -5.0731 -97.6619 20.2974 12.1159 130.0752 62.0148 -54.5246 -6.8169 -120.547 106.5288 -136.5256 -6.1577 -84.9135 57.3016 -58.1786 45.9885 158.7531 114.799 4.9706 -112.3543 -55.1916 -158.6825 75.9114 50.5624 -52.9286 -178.3346 164.6276 61.1366 -64.2695 -65.1105 167.3376 49.3594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00015 0.00047 0.00057 0.00061 0.00076 0.00084 0.00143 0.00172 0.00197 0.00232 0.00245 0.00307 0.00330 0.00359 0.00383 0.00415 0.00436 0.00467 0.00493 0.00525 0.00534 0.00597 0.00621 0.00660 0.00661 0.00686 0.00741 0.00771 0.00814 0.00845 0.00881 0.00921 0.00954 0.01003 0.01004 0.01047 0.01078 0.01114 0.01164 0.01252 0.01258 0.01311 0.01325 0.01377 0.01425 0.01457 0.01475 0.01514 0.01566 0.01621 0.01652 0.01688 0.01713 0.01756 0.01812 0.01846 0.01906 0.01992 0.02102 0.02121 0.02202 0.02263 0.02340 0.02391 0.02467 0.02533 0.02546 0.02678 0.02888 0.02936 0.03080 0.03162 0.03361 0.03498 0.03642 0.03962 0.04141 0.04341 0.05011 0.05199 0.05351 0.05608 0.05884 0.05961 0.06035 0.06319 0.06654 0.06967 0.07056 0.07426 0.07714 0.08178 0.09194 0.10382 0.10532 0.11591 0.15542 0.23085 0.28421 0.32289 0.35253 0.36170 0.39807 0.41926 0.42289 0.42895 0.43185 0.43770 0.44320 0.44443 0.44961 0.45651 0.46173 0.47459 0.47638 0.47886 0.48191 0.48468 0.48803 0.49127 0.50129 0.53212 0.53291 0.53447 0.53499 0.53526 0.53535 0.53637 0.54093 0.63471 0.83608 Angle between quadratic step and forces= 81.93 degrees. 1 2 3 0.00157239 0.00002525 0.00000001 0.00004904 0.00000370 0.00000370 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1.83651 1.83892 3.10478 1.82076 1.82198 1.86079 1.82228 3.60309 3.44115 3.35692 1.84529 1.81771 3.18156 3.48059 1.88212 3.26407 3.15282 1.84863 3.58521 3.50842 1.85001 3.27240 3.28114 1.88605 3.40319 1.82093 1.95652 1.88730 2.00582 2.84375 3.12541 1.86875 1.84186 2.69095 1.86904 1.82036 1.85422 1.83721 1.83498 3.73889 1.87752 1.85395 3.30709 3.39144 1.86259 1.82062 1.82119 1.87059 1.84773 1.84446 1.85656 1.87420 1.88352 1.86486 1.91379 1.77003 1.92316 2.07842 1.90320 2.82584 1.88500 1.94112 2.18989 2.77093 1.86490 2.14992 1.95057 1.86269 1.96967 2.03821 2.79749 1.97383 1.89267 1.88162 2.15115 1.77093 1.75805 1.81142 1.93774 1.82882 2.82256 1.88566 1.98331 2.05497 3.05561 2.05276 1.81838 1.86951 2.18003 1.81664 1.87646 2.13392 2.09876 1.82537 2.69696 1.73643 2.03657 1.96658 1.85521 1.87242 1.96957 2.96108 1.81425 1.80362 2.11318 1.59865 2.15179 1.88393 1.59260 2.10770 1.98512 2.11063 1.76053 1.87367 1.93098 1.99520 1.85811 3.06790 3.15594 2.98325 2.97385 2.99267 3.07733 3.12206 3.21393 3.02973 2.89798 3.02097 3.16478 3.09703 2.87621 3.14579 3.19340 3.00134 3.21115 3.50564 3.18601 2.83035 2.97710 3.10905 3.33433 3.04822 -1.12002 1.06981 1.08113 -3.08711 -0.89728 -3.00414 1.19495 -0.81547 -0.32252 -2.37044 1.60117 1.48251 -2.43775 -2.77548 -0.41256 -0.48501 1.87792 0.93489 -0.72442 -2.83336 -2.86412 -0.39754 1.69242 -0.55922 -2.29792 1.73363 -2.52596 -0.46044 1.97129 -1.98242 -1.90297 0.42650 -2.02647 2.65183 0.44196 1.96186 0.35697 -1.85289 2.72080 -1.34067 2.30638 -1.88904 0.11701 2.20478 0.93602 -3.11868 -0.85215 -0.89382 1.36126 1.43620 -2.59190 -2.93620 -0.68112 -0.74032 1.41672 -3.11772 -0.96068 1.32262 -2.80352 2.08741 -2.09083 0.04998 -0.26712 1.83783 -2.30455 -2.20930 -0.10436 2.03645 0.19760 -2.01202 2.12108 -0.08854 -1.70452 0.35426 0.21146 2.27024 1.08236 -0.95163 -0.11898 -2.10394 1.85928 -2.38282 -0.10747 -1.48202 1.00010 -1.01541 0.80265 2.77076 2.00362 0.08675 -1.96095 -0.96327 -2.76953 1.32490 0.88248 -0.92378 -3.11253 2.87329 1.06704 -1.12171 -1.13639 2.92059 0.86148 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00077 0.00001 -0.00001 0.00004 0.00000 -0.00134 0.00012 -0.00001 -0.00005 0.00001 0.00060 0.00073 -0.00001 -0.00086 0.00005 0.00005 0.00002 -0.00106 0.00016 -0.00050 0.00134 -0.00012 -0.00148 0.00000 0.00035 -0.00019 -0.00011 -0.00137 0.00144 -0.00002 0.00001 0.00007 0.00010 0.00002 0.00001 -0.00002 -0.00004 0.00192 -0.00017 -0.00004 -0.00042 0.00011 -0.00001 -0.00001 -0.00001 0.00008 0.00006 0.00003 -0.00002 -0.00001 -0.00005 0.00004 0.00011 -0.00035 -0.00039 0.00159 -0.00102 0.00076 0.00009 0.00036 -0.00189 -0.00133 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4.649729 4.517533 0.976046 1.565118 3.094857 0.000000 0.973116 2.544740 3.887423 6.407270 6.162814 7.113294 6.452418 7.339142 7.978007 1.927315 2.396673 3.239707 3.099906 3.080326 3.465942 5.013779 5.858873 5.499226 5.170964 6.735524 6.858110 6.520291 4.947824 4.177567 6.168553 4.687793 5.262778 5.362603 3.645144 3.803174 4.319755 3.978513 3.407367 3.566501 5.559824 4.984782 6.297110 3.146738 3.982871 2.542970 5.067739 4.961426 1.557111 4.376123 0.000000 1.642980 4.207976 4.285358 4.782949 4.788040 4.981553 4.367646 5.720426 5.864575 3.364109 3.223461 3.402756 3.528695 0.998055 1.597553 3.333009 4.406095 4.066193 3.906610 4.802182 4.796814 4.626326 3.069644 2.163797 4.451265 3.270604 3.895712 3.801399 3.547040 3.269830 4.006029 3.086106 2.157796 3.222524 4.751735 4.171075 5.633931 3.861240 4.820025 3.625510 3.810552 3.468963 2.144285 3.490279 2.151767 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 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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:-2.0673,-1.4095,1.9265;-4.6614,.7783,1.0163;-2.2009,-4.0359,-.465;1.8539,3.0093,-.3289;1.0647,3.1444,-.9022;4.239,-.6397,.9851;3.5932,-1.282,1.3372;2.4351,3.7655,-.4707;5.1148,-1.0319,1.0515;-3.7883,.5025,.7164;-3.2052,1.3094,.7443;-1.8061,-3.1646,-.345;-2.3412,-2.538,-.8722;.1168,-.1514,1.1744;.2506,.7127,1.6146;1.8327,-2.4864,2.5272;1.5353,-1.0204,-2.2095;1.4087,-1.8855,-1.6549;.6666,-.5395,-2.1019;3.1215,.5484,-1.1198;3.6275,.1626,-.3628;2.7396,1.396,-.827;1.962,-2.0708,1.6675;1.315,-1.3254,1.6044;2.2554,-.3825,-1.7611;.4553,2.4621,1.9898;.7512,2.8133,2.8366;1.079,2.7822,1.3032;-2.1269,2.5825,.7304;-1.3741,2.6317,1.3436;-1.7793,2.9199,-.1112;-.6178,.2496,-1.4216;-.3887,.1378,-.4613;-1.5011,-.1596,-1.5433;-.5345,2.9426,-1.6488;-.6116,1.9664,-1.761;-.7447,3.3559,-2.4933;-3.1102,-.9483,-1.4452;-3.7147,-.9355,-2.1956;-3.5308,-.4244,-.7183;1.0285,-3.0375,-.7644;1.4023,-2.9187,.1313;-2.0935,-2.187,1.344;.0666,-3.156,-.6493;-2.836,-.8623,1.6884;-.7094,-.5629,1.5543; 0.3179489 0.2676691 0.2052552 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= 6.75D-05 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56017476453 -1147.56017476 1 1.143870129652e+03 -5.681433933244e+03 1.897160281158e+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. 14052 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287269. 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= 6.37D+01 1.09D+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= 2.43D+00 1.55D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.85D-02 1.32D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.91D-05 6.39D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.09D-08 2.02D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.94D-11 4.58D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 4.26D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 774 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.701 2.892 133.140 3.054 -1.473 121.628 157.481 3.020 154.833 4.043 -2.028 150.883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18736.600S Tue Nov 5 14:14:49 2024 -19.28278 -19.27256 -19.26671 -19.26504 -19.26312 -19.26181 -19.26070 -19.25598 -19.25206 -19.24297 -19.23828 -19.23596 -19.23462 -19.23317 -19.23264 -1.19196 -1.16687 -1.16261 -1.15391 -1.15064 -1.15032 -1.14458 -1.14440 -1.13990 -1.13120 -1.13028 -1.12230 -1.12031 -1.11537 -1.11343 -0.69231 -0.68967 -0.68810 -0.68316 -0.67924 -0.67638 -0.67127 -0.66992 -0.66902 -0.66712 -0.65986 -0.65632 -0.64995 -0.64678 -0.64623 -0.64457 -0.57276 -0.56704 -0.56424 -0.55543 -0.54722 -0.53949 -0.53233 -0.53142 -0.52453 -0.51455 -0.51222 -0.50873 -0.50112 -0.48990 -0.48329 -0.47128 -0.46693 -0.46256 -0.46001 -0.45714 -0.45633 -0.45377 -0.44985 -0.44909 -0.43751 -0.43555 -0.43149 -0.42890 -0.42881 -0.12787 -0.10580 -0.09371 -0.08125 -0.07431 -0.06668 -0.06183 -0.04840 -0.04359 -0.02915 -0.01962 -0.01324 -0.00996 -0.00539 -0.00400 0.00051 0.00500 0.00977 0.01721 0.02146 0.02500 0.03437 0.03713 0.04150 0.04592 0.04991 0.05472 0.06038 0.06303 0.06501 0.06880 0.07264 0.07550 0.07684 0.08642 0.08999 0.09501 0.09761 0.10151 0.10433 0.10562 0.11041 0.11278 0.11868 0.12182 0.12506 0.13094 0.13355 0.13576 0.13849 0.14166 0.14408 0.14776 0.14856 0.15285 0.15530 0.15821 0.15837 0.16450 0.16597 0.16998 0.17348 0.17506 0.17745 0.18528 0.19171 0.19578 0.20116 0.20450 0.20612 0.22108 0.22252 0.23663 0.23952 0.25810 0.25995 0.26648 0.27252 0.28993 0.29984 0.31942 0.32410 0.32708 0.33592 0.34251 0.34766 0.35529 0.37076 0.38228 0.39351 0.40540 0.40968 0.41076 0.41422 0.42319 0.42722 0.43104 0.43695 0.44728 0.45112 0.45274 0.46729 0.47147 0.47852 0.48284 0.48818 0.49058 0.49949 0.50733 0.51569 0.52278 0.52579 0.52886 0.53934 0.54793 0.55900 0.56469 0.57049 0.58087 0.60882 0.61064 0.63816 0.79129 0.80693 0.81183 0.82075 0.84330 0.85111 0.85307 0.87110 0.87594 0.87838 0.88658 0.89060 0.89687 0.89992 0.90734 0.91220 0.91910 0.92567 0.92848 0.92976 0.93361 0.93577 0.93890 0.94044 0.95146 0.96107 0.96413 0.96636 0.97048 0.97319 0.97852 0.98183 0.98481 0.99373 0.99589 1.00764 1.01604 1.02061 1.02529 1.03034 1.04000 1.06467 1.07379 1.08759 1.09927 1.12022 1.12993 1.13766 1.14532 1.15222 1.16721 1.17634 1.18152 1.18705 1.19690 1.19818 1.20193 1.20997 1.21885 1.22274 1.23688 1.24350 1.25338 1.25593 1.26898 1.27178 1.27455 1.28414 1.29250 1.29980 1.30952 1.32263 1.32911 1.33387 1.34170 1.34352 1.36028 1.36156 1.37471 1.38125 1.38703 1.39014 1.40070 1.41339 1.42116 1.42767 1.43972 1.44712 1.45210 1.45856 1.47026 1.47888 1.48433 1.49327 1.50405 1.50563 1.52510 1.53184 1.54063 1.55452 1.56263 1.57092 1.57498 1.58879 1.61077 1.61357 1.61882 1.63155 1.63508 1.65520 1.66771 1.67937 1.68681 1.69824 1.70604 1.72038 1.72323 1.75077 1.75568 1.78281 1.80718 1.89514 1.89864 1.90373 1.90973 1.91478 1.92406 1.92966 1.93192 2.04728 2.05712 2.06787 2.10312 2.11000 2.12402 2.13428 2.14374 2.15282 2.16828 2.17960 2.18333 2.19070 2.19354 2.20824 2.21514 2.23539 2.24005 2.25108 2.26657 2.29415 2.32512 2.35008 2.36829 2.38869 2.40180 2.40635 2.41312 2.41596 2.43446 2.43929 2.44934 2.46746 2.50321 2.52251 2.53406 2.55375 2.56155 2.57394 2.58407 2.59485 2.61491 2.62601 2.63570 2.64776 2.65729 2.67625 2.68661 2.71751 2.72580 2.73318 2.76951 2.80877 2.81422 2.84710 2.93342 2.94355 2.95117 2.95711 2.96014 2.97137 2.97621 2.98620 2.98831 3.00127 3.00758 3.01337 3.01408 3.02049 3.02332 3.02952 3.03326 3.03501 3.04231 3.05071 3.06117 3.06642 3.08208 3.08519 3.08967 3.09950 3.11073 3.14435 3.16351 3.16958 3.17533 3.17620 3.18557 3.19099 3.19999 3.20432 3.20623 3.20740 3.21062 3.21999 3.22295 3.22771 3.24361 3.25451 3.46088 3.55518 3.57470 3.58048 3.58462 3.59697 3.59828 3.60960 3.61306 3.62254 3.62912 3.63869 3.64493 3.65865 3.68585 3.74780 3.76550 3.76876 3.77441 3.78365 3.78649 3.79281 3.79759 3.80345 3.80768 3.81456 3.82028 3.83023 3.84427 3.86479 3.89546 4.86272 4.87186 4.88018 4.88967 4.89811 4.90274 4.90644 4.91593 4.92607 4.92744 4.93676 4.95721 5.00611 5.05878 5.11483 5.21363 5.26312 5.27094 5.27924 5.29513 5.30774 5.30858 5.31989 5.33310 5.35666 5.37218 5.38362 5.40788 5.42703 5.51638 5.52117 5.53452 5.53547 5.54349 5.55114 5.55414 5.56937 5.57952 5.58621 5.58797 5.60856 5.63216 5.63692 5.64800 5.72912 49.74894 49.76430 49.76746 49.77198 49.78075 49.78497 49.79059 49.79916 49.80224 49.80856 49.82550 49.83537 49.84352 49.85385 49.87718 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 -0.601784 0.330694 0.319909 -0.674550 0.372491 -0.674351 0.374963 0.315307 0.306565 -0.746294 0.410143 -0.684851 0.365593 -0.806566 0.422525 0.305981 -0.615051 0.465199 0.397145 -0.662099 0.406440 0.341632 -0.686284 0.360258 0.489856 -0.713992 0.332627 0.350410 -0.600370 0.338128 0.322836 -0.798525 0.353401 0.455859 -0.711699 0.370170 0.326430 -0.738275 0.330554 0.386329 -0.611128 0.351152 0.303274 0.338629 0.333914 0.447406 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 0.035403 0.013248 0.007177 -0.005456 0.000651 0.063364 0.737149 0.085973 -0.020046 -0.030955 0.060594 0.010735 -0.015099 -0.021391 0.078652 1.00000 -1.14478114e+00 7.29770078e-01 -1.01552110e-01 1.37701159e+02 2.89191937e+00 1.33140286e+02 3.05364590e+00 -1.47327583e+00 1.21628455e+02 -2.3091 -1.1109 -0.0003 0.0002 0.0007 3.3239 35.6156 53.2866 58.0536 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 35.6147 53.2854 58.0530 62.4781 62.9067 67.3992 71.0085 73.7286 75.7234 81.2974 83.1827 91.2491 96.4857 102.8640 106.0831 113.2190 150.1269 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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 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF8/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 CONF8 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 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3.383268 3.364714 6.445896 5.871484 7.746723 7.265572 7.342989 8.595968 2.690136 3.146386 2.797023 1.856577 4.232118 4.839003 6.525216 4.708471 4.619828 3.855202 6.417107 6.913845 6.332276 6.056058 5.387452 5.404565 6.011892 6.884315 6.246519 4.262139 4.858756 4.302755 2.765417 3.090927 1.794674 4.670623 3.852032 5.021926 0.000000 4.464364 3.761667 3.859975 7.074913 6.415699 8.571210 8.124443 7.930633 9.408146 3.248521 3.733917 3.469401 2.491176 5.162614 5.740912 7.448814 5.250687 5.238737 4.400173 7.077602 7.646716 6.997651 6.959709 6.315884 6.011385 6.815494 7.702052 7.003031 4.843399 5.543420 4.791142 3.405083 3.901533 2.434672 5.045060 4.270764 5.227368 0.963730 0.000000 3.179186 2.394466 3.856976 6.398142 5.821424 7.957258 7.464086 7.294446 8.845793 1.727274 2.291491 3.259305 2.430308 4.118515 4.586325 6.599488 5.314574 5.235583 4.421137 6.735040 7.191109 6.530245 6.210779 5.448759 5.879607 5.617388 6.438621 5.968141 3.620838 4.271102 3.823700 3.071607 3.202315 2.206983 4.602258 3.914749 5.020324 0.989872 1.574067 0.000000 4.413102 7.078636 3.393532 6.118341 6.183505 4.372344 3.751842 6.953102 4.900805 6.158438 6.252682 2.868270 3.408226 3.594401 4.508786 3.432998 2.532504 1.504847 2.856538 4.167154 4.142022 4.752611 2.778523 2.936804 3.089922 6.177404 6.875802 6.176296 6.616294 6.508207 6.618270 3.734624 3.490433 3.910005 6.243958 5.359322 6.856326 4.685852 5.381907 5.255322 0.000000 4.187864 7.156775 3.819258 5.962923 6.159770 3.737646 2.988891 6.790278 4.264977 6.244119 6.283399 3.252768 3.894244 3.224634 4.088254 2.472419 3.016668 2.063445 3.344972 4.067130 3.832761 4.617697 1.841815 2.171735 3.277376 5.770980 6.371737 5.829091 6.563299 6.323400 6.653611 4.065730 3.591794 4.341255 6.424546 5.612539 7.132235 5.170090 5.960763 5.592743 0.977776 0.000000 0.971838 3.936310 2.588903 6.736593 6.591179 6.528683 5.758315 7.696387 7.306141 3.240302 3.717557 1.972534 2.257455 3.009639 3.738491 4.111595 5.211190 4.620582 4.712436 6.383497 6.415881 6.396111 4.070036 3.525395 5.640118 5.341182 5.943406 5.895709 4.808894 4.872131 5.319481 3.970303 3.401467 3.577459 6.140099 5.393342 6.875187 3.216766 4.089425 3.070123 3.862126 3.771812 0.000000 3.773356 6.372379 2.439233 6.427109 6.383984 5.139276 4.460419 7.317754 5.734924 5.487250 5.708448 1.897214 2.495780 3.515103 4.486220 3.695654 3.025257 2.104014 3.052280 4.824562 4.875984 5.281796 3.183981 3.160531 3.703999 6.219292 6.946469 6.332434 6.296440 6.288506 6.372907 3.558555 3.330463 3.497955 6.209181 5.285388 6.816454 3.949613 4.649729 4.517533 0.976046 1.565118 3.094857 0.000000 0.973116 2.544740 3.887423 6.407270 6.162814 7.113294 6.452418 7.339142 7.978007 1.927315 2.396673 3.239707 3.099906 3.080326 3.465942 5.013779 5.858873 5.499226 5.170964 6.735524 6.858110 6.520291 4.947824 4.177567 6.168553 4.687793 5.262778 5.362603 3.645144 3.803174 4.319755 3.978513 3.407367 3.566501 5.559824 4.984782 6.297110 3.146738 3.982871 2.542970 5.067739 4.961426 1.557111 4.376123 0.000000 1.642980 4.207976 4.285358 4.782949 4.788040 4.981553 4.367646 5.720426 5.864575 3.364109 3.223461 3.402756 3.528695 0.998055 1.597553 3.333009 4.406095 4.066193 3.906610 4.802182 4.796814 4.626326 3.069644 2.163797 4.451265 3.270604 3.895712 3.801399 3.547040 3.269830 4.006029 3.086106 2.157796 3.222524 4.751735 4.171075 5.633931 3.861240 4.820025 3.625510 3.810552 3.468963 2.144285 3.490279 2.151767 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:-2.0673,-1.4095,1.9265;-4.6614,.7783,1.0163;-2.2009,-4.0359,-.465;1.8539,3.0093,-.3289;1.0647,3.1444,-.9022;4.239,-.6397,.9851;3.5932,-1.282,1.3372;2.4351,3.7655,-.4707;5.1148,-1.0319,1.0515;-3.7883,.5025,.7164;-3.2052,1.3094,.7443;-1.8061,-3.1646,-.345;-2.3412,-2.538,-.8722;.1168,-.1514,1.1744;.2506,.7127,1.6146;1.8327,-2.4864,2.5272;1.5353,-1.0204,-2.2095;1.4087,-1.8855,-1.6549;.6666,-.5395,-2.1019;3.1215,.5484,-1.1198;3.6275,.1626,-.3628;2.7396,1.396,-.827;1.962,-2.0708,1.6675;1.315,-1.3254,1.6044;2.2554,-.3825,-1.7611;.4553,2.4621,1.9898;.7512,2.8133,2.8366;1.079,2.7822,1.3032;-2.1269,2.5825,.7304;-1.3741,2.6317,1.3436;-1.7793,2.9199,-.1112;-.6178,.2496,-1.4216;-.3887,.1378,-.4613;-1.5011,-.1596,-1.5433;-.5345,2.9426,-1.6488;-.6116,1.9664,-1.761;-.7447,3.3559,-2.4933;-3.1102,-.9483,-1.4452;-3.7147,-.9355,-2.1956;-3.5308,-.4244,-.7183;1.0285,-3.0375,-.7644;1.4023,-2.9187,.1313;-2.0935,-2.187,1.344;.0666,-3.156,-.6493;-2.836,-.8623,1.6884;-.7094,-.5629,1.5543; 0.3179489 0.2676691 0.2052552 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= 6.75D-05 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56017476451 -1147.56017476 1 1.143870133284e+03 -5.681433936610e+03 1.897160280892e+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. PT150.700S Tue Nov 5 14:15:08 2024 -19.28278 -19.27255 -19.26671 -19.26504 -19.26312 -19.26181 -19.26070 -19.25598 -19.25206 -19.24297 -19.23828 -19.23596 -19.23462 -19.23317 -19.23264 -1.19196 -1.16687 -1.16261 -1.15392 -1.15064 -1.15032 -1.14458 -1.14440 -1.13990 -1.13120 -1.13028 -1.12230 -1.12031 -1.11537 -1.11343 -0.69231 -0.68967 -0.68810 -0.68316 -0.67924 -0.67638 -0.67127 -0.66992 -0.66902 -0.66712 -0.65986 -0.65632 -0.64995 -0.64678 -0.64623 -0.64457 -0.57276 -0.56704 -0.56424 -0.55543 -0.54722 -0.53949 -0.53233 -0.53142 -0.52453 -0.51455 -0.51222 -0.50873 -0.50112 -0.48990 -0.48329 -0.47128 -0.46693 -0.46256 -0.46001 -0.45714 -0.45633 -0.45377 -0.44985 -0.44909 -0.43751 -0.43555 -0.43149 -0.42890 -0.42881 -0.12787 -0.10580 -0.09371 -0.08125 -0.07431 -0.06668 -0.06183 -0.04840 -0.04359 -0.02915 -0.01962 -0.01324 -0.00996 -0.00539 -0.00400 0.00051 0.00500 0.00977 0.01721 0.02146 0.02500 0.03437 0.03713 0.04150 0.04592 0.04991 0.05472 0.06038 0.06303 0.06501 0.06880 0.07264 0.07550 0.07684 0.08642 0.08999 0.09501 0.09761 0.10151 0.10433 0.10562 0.11041 0.11278 0.11868 0.12182 0.12506 0.13094 0.13355 0.13576 0.13849 0.14166 0.14408 0.14776 0.14856 0.15285 0.15530 0.15821 0.15837 0.16450 0.16597 0.16998 0.17348 0.17506 0.17745 0.18528 0.19171 0.19578 0.20116 0.20450 0.20612 0.22108 0.22252 0.23663 0.23952 0.25810 0.25995 0.26648 0.27252 0.28993 0.29984 0.31942 0.32410 0.32708 0.33592 0.34251 0.34766 0.35529 0.37076 0.38228 0.39351 0.40540 0.40968 0.41076 0.41422 0.42319 0.42722 0.43104 0.43695 0.44728 0.45112 0.45274 0.46729 0.47147 0.47852 0.48284 0.48818 0.49058 0.49949 0.50733 0.51569 0.52278 0.52579 0.52886 0.53934 0.54793 0.55900 0.56469 0.57049 0.58087 0.60882 0.61064 0.63816 0.79129 0.80693 0.81183 0.82075 0.84330 0.85111 0.85307 0.87110 0.87594 0.87838 0.88658 0.89060 0.89687 0.89992 0.90734 0.91220 0.91910 0.92567 0.92848 0.92976 0.93361 0.93577 0.93890 0.94044 0.95146 0.96107 0.96413 0.96636 0.97048 0.97319 0.97852 0.98183 0.98481 0.99373 0.99589 1.00764 1.01604 1.02061 1.02529 1.03034 1.04000 1.06467 1.07379 1.08759 1.09927 1.12022 1.12993 1.13766 1.14532 1.15222 1.16721 1.17634 1.18152 1.18705 1.19690 1.19818 1.20193 1.20997 1.21885 1.22274 1.23688 1.24350 1.25338 1.25593 1.26898 1.27178 1.27455 1.28414 1.29250 1.29980 1.30952 1.32263 1.32911 1.33387 1.34170 1.34352 1.36028 1.36156 1.37471 1.38125 1.38703 1.39014 1.40070 1.41339 1.42116 1.42767 1.43972 1.44712 1.45210 1.45856 1.47026 1.47888 1.48433 1.49327 1.50405 1.50563 1.52510 1.53184 1.54063 1.55452 1.56263 1.57092 1.57498 1.58879 1.61077 1.61357 1.61882 1.63155 1.63508 1.65520 1.66771 1.67937 1.68681 1.69824 1.70604 1.72038 1.72323 1.75077 1.75568 1.78281 1.80718 1.89514 1.89864 1.90373 1.90973 1.91478 1.92406 1.92966 1.93192 2.04728 2.05712 2.06787 2.10312 2.11000 2.12402 2.13428 2.14374 2.15282 2.16828 2.17960 2.18333 2.19070 2.19354 2.20824 2.21514 2.23539 2.24005 2.25108 2.26657 2.29415 2.32512 2.35008 2.36829 2.38869 2.40180 2.40635 2.41312 2.41596 2.43446 2.43929 2.44934 2.46746 2.50321 2.52251 2.53406 2.55375 2.56155 2.57394 2.58407 2.59485 2.61491 2.62601 2.63570 2.64776 2.65729 2.67625 2.68661 2.71751 2.72580 2.73318 2.76951 2.80877 2.81422 2.84710 2.93342 2.94355 2.95117 2.95711 2.96014 2.97137 2.97621 2.98620 2.98831 3.00127 3.00758 3.01337 3.01408 3.02049 3.02332 3.02952 3.03326 3.03501 3.04231 3.05071 3.06117 3.06642 3.08208 3.08519 3.08967 3.09950 3.11073 3.14435 3.16351 3.16958 3.17533 3.17620 3.18557 3.19099 3.19999 3.20432 3.20623 3.20740 3.21062 3.21999 3.22295 3.22771 3.24361 3.25451 3.46088 3.55518 3.57470 3.58048 3.58462 3.59697 3.59828 3.60960 3.61306 3.62254 3.62912 3.63869 3.64493 3.65865 3.68585 3.74780 3.76550 3.76876 3.77441 3.78365 3.78649 3.79281 3.79759 3.80345 3.80768 3.81456 3.82028 3.83023 3.84427 3.86479 3.89546 4.86272 4.87186 4.88018 4.88967 4.89811 4.90274 4.90644 4.91593 4.92607 4.92744 4.93676 4.95721 5.00611 5.05878 5.11483 5.21363 5.26312 5.27094 5.27924 5.29513 5.30774 5.30858 5.31989 5.33310 5.35666 5.37218 5.38362 5.40788 5.42703 5.51638 5.52117 5.53452 5.53547 5.54349 5.55114 5.55414 5.56937 5.57952 5.58621 5.58797 5.60856 5.63216 5.63692 5.64800 5.72912 49.74894 49.76430 49.76746 49.77198 49.78075 49.78497 49.79059 49.79916 49.80224 49.80856 49.82550 49.83537 49.84352 49.85385 49.87718 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 -0.601785 0.330694 0.319909 -0.674550 0.372491 -0.674351 0.374963 0.315307 0.306565 -0.746294 0.410143 -0.684851 0.365593 -0.806566 0.422525 0.305981 -0.615051 0.465199 0.397145 -0.662099 0.406440 0.341632 -0.686285 0.360258 0.489856 -0.713993 0.332627 0.350410 -0.600370 0.338128 0.322836 -0.798525 0.353401 0.455859 -0.711698 0.370170 0.326430 -0.738275 0.330554 0.386329 -0.611128 0.351152 0.303274 0.338628 0.333914 0.447405 1.00000 -2.9097 1.8549 -0.2581 3.4603 -48.5681 -57.5865 -79.1873 10.8771 19.9696 -5.7526 13.2126 4.1941 -17.4067 10.8771 19.9696 -5.7526 -56.1240 34.1687 9.9760 14.0674 -33.2503 8.5116 -15.4521 35.2959 -4.2641 -27.5179 -1871.0856 -1869.9780 -1047.9400 -98.3215 175.4790 369.4341 -119.4181 183.4969 -19.5555 -701.1233 -629.2806 -423.3097 -5.9810 125.9338 -26.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5601748 RMSD=4.733e-09 Dipole=-0.1430665,1.3308911,0.2483159 Quadrupole=12.848524,5.8627317,-18.7112557,-5.9746052,6.1656345,-9.6164419 PG=C01 [X(H31O15)] 0 -2.5087554352 0.2427159311 1.905706218 0 -2.3770618387 3.7536702517 1.9254439619 0 -4.492020539 -0.5849109479 -0.9256656305 0 3.5161659902 0.4684533212 -0.0014884516 0 3.1614684482 1.2998106383 -0.3921805285 0 2.093418889 -3.8554989888 0.0966637374 0 1.1687671104 -3.8369548442 0.4100339294 0 4.4765120639 0.5113886912 -0.0775598729 0 2.3327270345 -4.772241896 -0.0693094631 0 -2.0271524934 3.0041001397 1.4314293181 0 -1.0363467669 3.0311117808 1.5291235728 0 -3.5744557101 -0.4005342409 -0.694011199 0 -3.390725391 0.5167119281 -0.9801667968 0 -0.1184895813 -0.4771280827 1.0767337032 0 0.6109066877 -0.1822244431 1.6593300905 0 -0.9407532032 -3.5227967232 1.6006069996 0 0.2955177974 -1.1843054401 -2.6038488188 0 -0.4894169887 -1.746282672 -2.2296812496 0 0.1193154098 -0.2660420434 -2.2528789558 0 2.443270286 -1.7479898811 -1.4930284208 0 2.4148719088 -2.5605773374 -0.93016503 0 2.8458546477 -1.031640319 -0.9688598687 0 -0.4854172803 -3.1492348279 0.8379559243 0 -0.306958793 -2.1981831404 1.0425922045 0 1.2155872203 -1.4720991969 -2.1596785031 0 2.0770232811 0.6004834164 2.352924761 0 2.4848408325 0.3611862597 3.1921840681 0 2.7572190471 0.4955573836 1.6535699698 0 0.6293379145 2.9684480807 1.6007698655 0 1.1022762465 2.2635523324 2.0747323979 0 1.1595331998 3.1246284774 0.8023995895 0 -0.1116121779 1.0011745001 -1.2154755948 0 -0.1124787136 0.5084977285 -0.3526914086 0 -0.9754365248 1.4631023984 -1.2695656385 0 2.0481036053 2.5937805718 -0.8837931709 0 1.247459616 2.103227857 -1.1834852348 0 2.2882120842 3.2204774133 -1.5750185968 0 -2.6017759653 2.1949703704 -1.0689605552 0 -2.9254901258 2.8597444462 -1.6870703213 0 -2.5010732394 2.6350740729 -0.1880437128 0 -1.6763020121 -2.3733744124 -1.5495158511 0 -1.4034183162 -2.8225446158 -0.7249995663 0 -3.0949850847 -0.0453431738 1.1861053248 0 -2.3774712804 -1.7414240424 -1.3011874024 0 -2.5502047848 1.2148320696 1.9207936928 0 -0.9782116278 -0.1916511723 1.4956542228 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:-2.5088,.2427,1.9057;-2.3771,3.7537,1.9254;-4.492,-.5849,-.9257;3.5162,.4685,-.0015;3.1615,1.2998,-.3922;2.0934,-3.8555,.0967;1.1688,-3.837,.41;4.4765,.5114,-.0776;2.3327,-4.7722,-.0693;-2.0272,3.0041,1.4314;-1.0363,3.0311,1.5291;-3.5745,-.4005,-.694;-3.3907,.5167,-.9802;-.1185,-.4771,1.0767;.6109,-.1822,1.6593;-.9408,-3.5228,1.6006;.2955,-1.1843,-2.6038;-.4894,-1.7463,-2.2297;.1193,-.266,-2.2529;2.4433,-1.748,-1.493;2.4149,-2.5606,-.9302;2.8459,-1.0316,-.9689;-.4854,-3.1492,.838;-.307,-2.1982,1.0426;1.2156,-1.4721,-2.1597;2.077,.6005,2.3529;2.4848,.3612,3.1922;2.7572,.4956,1.6536;.6293,2.9684,1.6008;1.1023,2.2636,2.0747;1.1595,3.1246,.8024;-.1116,1.0012,-1.2155;-.1125,.5085,-.3527;-.9754,1.4631,-1.2696;2.0481,2.5938,-.8838;1.2475,2.1032,-1.1835;2.2882,3.2205,-1.575;-2.6018,2.195,-1.069;-2.9255,2.8597,-1.6871;-2.5011,2.6351,-.188;-1.6763,-2.3734,-1.5495;-1.4034,-2.8225,-.725;-3.095,-.0453,1.1861;-2.3775,-1.7414,-1.3012;-2.5502,1.2148,1.9208;-.9782,-.1917,1.4957; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF8/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 CONF8 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 1492.8937947867 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) -0.0504471173 0.000000 3.513479 0.000000 3.554571 5.605815 0.000000 6.323609 7.016826 8.129867 0.000000 6.208798 6.485995 7.900169 0.984686 0.000000 6.422461 9.012718 7.423605 4.553066 5.287430 0.000000 5.692532 8.513927 6.663663 4.920993 5.567833 0.976486 0.000000 7.266326 7.841931 9.075006 0.964311 1.565227 4.977871 5.485163 0.000000 7.245029 9.942451 8.052594 5.373082 6.136846 0.961890 1.568227 5.701985 0.000000 2.842907 0.963505 4.951007 6.261880 5.757772 8.112633 7.619526 7.126592 9.040590 0.000000 3.175682 1.573746 5.571651 5.443837 4.930564 7.698882 7.299673 6.270730 8.648582 0.995977 0.000000 2.882363 5.054969 0.964149 7.177161 6.953772 6.684815 5.960375 8.125866 7.375425 4.301532 4.812538 0.000000 3.030051 4.466317 1.558651 6.976051 6.624969 7.095888 6.455699 7.918848 7.846056 3.723201 4.261671 0.978255 0.000000 2.630350 4.870432 4.811340 3.907353 4.009158 4.155294 3.659229 4.839793 5.076404 3.985944 3.654431 3.883955 3.990750 0.000000 3.158096 4.948741 5.734477 3.409139 3.593117 4.258253 3.902436 4.294274 5.198184 4.142941 3.613299 4.806572 4.844431 0.978982 0.000000 4.090330 7.423980 5.255923 6.193619 6.637542 3.402754 2.442588 6.959717 3.881418 6.618857 6.554995 4.685102 5.383344 3.197915 3.683819 0.000000 5.498766 7.213930 5.108434 4.458303 4.390442 4.202439 4.108844 5.170902 4.842251 6.262668 6.051865 4.386168 4.372436 3.770701 4.390710 4.967329 0.000000 5.013509 7.146870 4.366930 5.090638 5.097456 4.065921 3.753476 5.864227 4.667776 6.191486 6.103380 3.699566 3.885875 3.561000 4.333751 4.246271 1.035347 0.000000 4.945647 6.312556 4.809115 4.140874 3.894713 4.722461 4.576448 4.931691 5.474761 5.373573 5.148817 4.011496 3.814825 3.344761 3.943864 5.155536 0.998717 1.600689 0.000000 6.327469 8.074021 7.054992 2.878961 3.319151 2.662914 3.099964 3.352971 3.344443 7.149790 6.639349 6.218287 6.279125 3.844656 3.968191 4.916516 2.482842 3.023791 2.859075 0.000000 6.335829 8.425370 7.183902 3.354149 3.968555 1.683607 2.231154 3.796613 2.374717 7.501623 7.016124 6.371311 6.570934 3.845299 3.951751 4.311716 3.031007 3.284313 3.504860 0.988898 0.000000 6.209586 7.652127 7.351588 1.906674 2.422361 3.110575 3.547360 2.415450 3.881313 6.767185 6.149582 6.457106 6.425920 3.644074 3.553010 5.210223 3.033268 3.636540 3.109479 0.974671 1.588991 0.000000 4.091371 7.239547 5.073361 5.459396 5.882773 2.774657 1.841847 6.233705 3.376273 6.371239 6.243230 4.409585 5.018521 2.707731 3.267986 0.963595 4.039409 3.373231 4.269867 3.996772 3.447383 4.341217 0.000000 3.398656 6.363121 4.898105 4.776750 5.130743 3.066478 2.294225 5.610536 3.850980 5.493088 5.302287 4.113863 4.579501 1.731680 2.299333 1.570884 3.832422 3.308365 3.843827 3.767732 3.381045 3.917524 0.989051 0.000000 5.773965 7.543475 5.906494 3.703538 3.820208 3.397391 3.492586 4.347766 4.063076 6.591493 6.241584 5.122591 5.154099 3.639243 4.076057 4.795301 1.061433 1.728328 1.632505 1.423989 2.033414 2.066355 3.833016 3.619376 0.000000 4.621403 5.473957 7.436844 2.762576 3.033263 4.994673 4.928551 3.416539 5.899049 4.844666 4.034808 6.498082 6.404123 2.758657 1.800890 5.164726 5.561370 5.752756 5.079066 4.521152 4.570025 3.780104 4.787653 3.902932 5.039966 0.000000 5.158010 6.062316 8.156493 3.357779 3.766498 5.245559 5.205458 3.831519 6.083795 5.517548 4.721550 7.238633 7.207980 3.457634 2.481243 5.417853 6.385584 6.533319 5.969743 5.138246 5.053252 4.402793 5.166031 4.354912 5.797790 0.963294 0.000000 5.278067 6.086876 7.769900 1.820976 2.235025 4.668649 4.779145 2.439883 5.558616 5.406694 4.564610 6.812065 6.688366 3.090074 2.250795 5.461225 5.196877 5.535895 4.774821 3.877261 4.016572 3.036005 4.946153 4.125375 4.559514 0.981210 1.568304 0.000000 4.167761 3.124168 6.725886 4.141374 3.628758 7.139476 6.929816 4.863608 8.099937 2.662121 1.668402 5.855591 5.369651 3.564527 3.151271 6.678431 5.919089 6.176783 5.056942 5.925093 6.337498 5.245632 6.265031 5.280369 5.848343 2.875550 3.573976 3.262799 0.000000 4.141485 3.787946 6.957894 3.655125 3.354807 6.506759 6.323909 4.368971 7.457434 3.279569 2.336781 6.052695 5.707094 3.161898 2.528997 6.154722 5.867513 6.094279 5.108158 5.533503 5.833056 4.812672 5.774829 4.791486 5.647846 1.947645 2.603686 2.458052 0.972208 0.000000 4.793647 3.763566 6.977604 3.640772 2.960528 7.077597 6.972638 4.313432 8.030991 3.250411 2.314900 6.089061 5.539280 3.831612 3.459855 7.016880 5.560212 5.969784 4.681178 5.537091 6.074473 4.822407 6.486022 5.526356 5.468725 3.101165 3.886402 3.192038 0.971028 1.537388 0.000000 4.007909 4.751197 4.667723 3.862426 3.388223 5.492827 5.262048 4.752434 6.373447 3.832377 3.536750 3.772002 3.323049 2.727572 3.191704 5.392969 2.621003 2.952943 1.653896 3.763292 4.376140 3.597189 4.645666 3.920832 2.961429 4.205254 5.155445 4.088675 3.514315 3.727277 3.193225 0.000000 3.303504 4.566112 4.550190 3.645821 3.368452 4.910435 4.594159 4.597232 5.826281 3.616226 3.279991 3.595570 3.337768 1.736304 2.246912 4.555518 2.846007 2.957906 2.065031 3.594991 4.017487 3.391670 3.864677 3.051354 2.991943 3.481772 4.397034 3.501488 3.227640 3.232373 3.129918 0.993543 0.000000 3.731322 4.173648 4.083992 4.771985 4.232074 6.290626 5.958966 5.661306 7.159894 3.282705 3.208586 3.249508 2.610178 3.162906 3.715106 5.753111 3.225586 3.384995 2.270535 4.695594 5.272512 4.573449 5.094646 4.381546 3.769389 4.814983 5.752821 4.838758 3.616655 4.017703 3.407610 0.981069 1.580071 0.000000 5.837275 5.368356 7.271799 2.729594 1.776407 6.523539 6.618276 3.299020 7.416379 4.704926 3.940464 6.372999 5.822745 4.238900 4.029791 7.246932 4.506005 5.204476 3.711227 4.402078 5.167599 3.713128 6.508869 5.676284 4.341929 3.801370 4.667848 3.368026 2.885537 3.123542 1.978536 2.703845 3.049359 3.251007 0.000000 5.207087 5.052381 6.343043 3.035891 2.221502 6.153117 6.150713 3.766139 7.049204 4.286308 3.665377 5.455206 4.906234 3.692241 3.702714 6.647676 3.705604 4.350862 2.833682 4.044460 4.814364 3.525384 5.888756 5.086627 3.706337 3.930981 4.869528 3.593447 2.980395 3.265389 2.234889 1.750035 2.254510 2.314830 0.985641 0.000000 6.632753 5.856818 7.802192 3.399633 2.418810 7.273370 7.416262 3.790805 8.133431 5.263831 4.552389 6.946853 6.317794 5.147455 4.985253 8.122965 4.942816 5.728221 4.161661 4.971562 5.818288 4.331154 7.354502 6.553524 4.848982 4.726278 5.562412 4.250758 3.591798 3.955102 2.633481 3.288424 3.822595 3.719284 0.963428 1.576296 0.000000 3.559297 3.383268 3.364714 6.445896 5.871484 7.746723 7.265572 7.342989 8.595968 2.690136 3.146386 2.797023 1.856577 4.232118 4.839003 6.525216 4.708471 4.619828 3.855202 6.417107 6.913845 6.332276 6.056058 5.387452 5.404565 6.011892 6.884315 6.246519 4.262139 4.858756 4.302755 2.765417 3.090927 1.794674 4.670623 3.852032 5.021926 0.000000 4.464364 3.761667 3.859975 7.074913 6.415699 8.571210 8.124443 7.930633 9.408146 3.248521 3.733917 3.469401 2.491176 5.162614 5.740912 7.448814 5.250687 5.238737 4.400173 7.077602 7.646716 6.997651 6.959709 6.315884 6.011385 6.815494 7.702052 7.003031 4.843399 5.543420 4.791142 3.405083 3.901533 2.434672 5.045060 4.270764 5.227368 0.963730 0.000000 3.179186 2.394466 3.856976 6.398142 5.821424 7.957258 7.464086 7.294446 8.845793 1.727274 2.291491 3.259305 2.430308 4.118515 4.586325 6.599488 5.314574 5.235583 4.421137 6.735040 7.191109 6.530245 6.210779 5.448759 5.879607 5.617388 6.438621 5.968141 3.620838 4.271102 3.823700 3.071607 3.202315 2.206983 4.602258 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3.525395 5.640118 5.341182 5.943406 5.895709 4.808894 4.872131 5.319481 3.970303 3.401467 3.577459 6.140099 5.393342 6.875187 3.216766 4.089425 3.070123 3.862126 3.771812 0.000000 3.773356 6.372379 2.439233 6.427109 6.383984 5.139276 4.460419 7.317754 5.734924 5.487250 5.708448 1.897214 2.495780 3.515103 4.486220 3.695654 3.025257 2.104014 3.052280 4.824562 4.875984 5.281796 3.183981 3.160531 3.703999 6.219292 6.946469 6.332434 6.296440 6.288506 6.372907 3.558555 3.330463 3.497955 6.209181 5.285388 6.816454 3.949613 4.649729 4.517533 0.976046 1.565118 3.094857 0.000000 0.973116 2.544740 3.887423 6.407270 6.162814 7.113294 6.452418 7.339142 7.978007 1.927315 2.396673 3.239707 3.099906 3.080326 3.465942 5.013779 5.858873 5.499226 5.170964 6.735524 6.858110 6.520291 4.947824 4.177567 6.168553 4.687793 5.262778 5.362603 3.645144 3.803174 4.319755 3.978513 3.407367 3.566501 5.559824 4.984782 6.297110 3.146738 3.982871 2.542970 5.067739 4.961426 1.557111 4.376123 0.000000 1.642980 4.207976 4.285358 4.782949 4.788040 4.981553 4.367646 5.720426 5.864575 3.364109 3.223461 3.402756 3.528695 0.998055 1.597553 3.333009 4.406095 4.066193 3.906610 4.802182 4.796814 4.626326 3.069644 2.163797 4.451265 3.270604 3.895712 3.801399 3.547040 3.269830 4.006029 3.086106 2.157796 3.222524 4.751735 4.171075 5.633931 3.861240 4.820025 3.625510 3.810552 3.468963 2.144285 3.490279 2.151767 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:-2.0673,-1.4095,1.9265;-4.6614,.7783,1.0163;-2.2009,-4.0359,-.465;1.8539,3.0093,-.3289;1.0647,3.1444,-.9022;4.239,-.6397,.9851;3.5932,-1.282,1.3372;2.4351,3.7655,-.4707;5.1148,-1.0319,1.0515;-3.7883,.5025,.7164;-3.2052,1.3094,.7443;-1.8061,-3.1646,-.345;-2.3412,-2.538,-.8722;.1168,-.1514,1.1744;.2506,.7127,1.6146;1.8327,-2.4864,2.5272;1.5353,-1.0204,-2.2095;1.4087,-1.8855,-1.6549;.6666,-.5395,-2.1019;3.1215,.5484,-1.1198;3.6275,.1626,-.3628;2.7396,1.396,-.827;1.962,-2.0708,1.6675;1.315,-1.3254,1.6044;2.2554,-.3825,-1.7611;.4553,2.4621,1.9898;.7512,2.8133,2.8366;1.079,2.7822,1.3032;-2.1269,2.5825,.7304;-1.3741,2.6317,1.3436;-1.7793,2.9199,-.1112;-.6178,.2496,-1.4216;-.3887,.1378,-.4613;-1.5011,-.1596,-1.5433;-.5345,2.9426,-1.6488;-.6116,1.9664,-1.761;-.7447,3.3559,-2.4933;-3.1102,-.9483,-1.4452;-3.7147,-.9355,-2.1956;-3.5308,-.4244,-.7183;1.0285,-3.0375,-.7644;1.4023,-2.9187,.1313;-2.0935,-2.187,1.344;.0666,-3.156,-.6493;-2.836,-.8623,1.6884;-.7094,-.5629,1.5543; 0.3179489 0.2676691 0.2052552 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= 6.75D-05 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56017476451 -1147.56017476 1 1.143870133284e+03 -5.681433936610e+03 1.897160280892e+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. PT17303.700S Tue Nov 5 14:56:31 2024 -19.28278 -19.27255 -19.26671 -19.26504 -19.26312 -19.26181 -19.26070 -19.25598 -19.25206 -19.24297 -19.23828 -19.23596 -19.23462 -19.23317 -19.23264 -1.19196 -1.16687 -1.16261 -1.15392 -1.15064 -1.15032 -1.14458 -1.14440 -1.13990 -1.13120 -1.13028 -1.12230 -1.12031 -1.11537 -1.11343 -0.69231 -0.68967 -0.68810 -0.68316 -0.67924 -0.67638 -0.67127 -0.66992 -0.66902 -0.66712 -0.65986 -0.65632 -0.64995 -0.64678 -0.64623 -0.64457 -0.57276 -0.56704 -0.56424 -0.55543 -0.54722 -0.53949 -0.53233 -0.53142 -0.52453 -0.51455 -0.51222 -0.50873 -0.50112 -0.48990 -0.48329 -0.47128 -0.46693 -0.46256 -0.46001 -0.45714 -0.45633 -0.45377 -0.44985 -0.44909 -0.43751 -0.43555 -0.43149 -0.42890 -0.42881 -0.12787 -0.10580 -0.09371 -0.08125 -0.07431 -0.06668 -0.06183 -0.04840 -0.04359 -0.02915 -0.01962 -0.01324 -0.00996 -0.00539 -0.00400 0.00051 0.00500 0.00977 0.01721 0.02146 0.02500 0.03437 0.03713 0.04150 0.04592 0.04991 0.05472 0.06038 0.06303 0.06501 0.06880 0.07264 0.07550 0.07684 0.08642 0.08999 0.09501 0.09761 0.10151 0.10433 0.10562 0.11041 0.11278 0.11868 0.12182 0.12506 0.13094 0.13355 0.13576 0.13849 0.14166 0.14408 0.14776 0.14856 0.15285 0.15530 0.15821 0.15837 0.16450 0.16597 0.16998 0.17348 0.17506 0.17745 0.18528 0.19171 0.19578 0.20116 0.20450 0.20612 0.22108 0.22252 0.23663 0.23952 0.25810 0.25995 0.26648 0.27252 0.28993 0.29984 0.31942 0.32410 0.32708 0.33592 0.34251 0.34766 0.35529 0.37076 0.38228 0.39351 0.40540 0.40968 0.41076 0.41422 0.42319 0.42722 0.43104 0.43695 0.44728 0.45112 0.45274 0.46729 0.47147 0.47852 0.48284 0.48818 0.49058 0.49949 0.50733 0.51569 0.52278 0.52579 0.52886 0.53934 0.54793 0.55900 0.56469 0.57049 0.58087 0.60882 0.61064 0.63816 0.79129 0.80693 0.81183 0.82075 0.84330 0.85111 0.85307 0.87110 0.87594 0.87838 0.88658 0.89060 0.89687 0.89992 0.90734 0.91220 0.91910 0.92567 0.92848 0.92976 0.93361 0.93577 0.93890 0.94044 0.95146 0.96107 0.96413 0.96636 0.97048 0.97319 0.97852 0.98183 0.98481 0.99373 0.99589 1.00764 1.01604 1.02061 1.02529 1.03034 1.04000 1.06467 1.07379 1.08759 1.09927 1.12022 1.12993 1.13766 1.14532 1.15222 1.16721 1.17634 1.18152 1.18705 1.19690 1.19818 1.20193 1.20997 1.21885 1.22274 1.23688 1.24350 1.25338 1.25593 1.26898 1.27178 1.27455 1.28414 1.29250 1.29980 1.30952 1.32263 1.32911 1.33387 1.34170 1.34352 1.36028 1.36156 1.37471 1.38125 1.38703 1.39014 1.40070 1.41339 1.42116 1.42767 1.43972 1.44712 1.45210 1.45856 1.47026 1.47888 1.48433 1.49327 1.50405 1.50563 1.52510 1.53184 1.54063 1.55452 1.56263 1.57092 1.57498 1.58879 1.61077 1.61357 1.61882 1.63155 1.63508 1.65520 1.66771 1.67937 1.68681 1.69824 1.70604 1.72038 1.72323 1.75077 1.75568 1.78281 1.80718 1.89514 1.89864 1.90373 1.90973 1.91478 1.92406 1.92966 1.93192 2.04728 2.05712 2.06787 2.10312 2.11000 2.12402 2.13428 2.14374 2.15282 2.16828 2.17960 2.18333 2.19070 2.19354 2.20824 2.21514 2.23539 2.24005 2.25108 2.26657 2.29415 2.32512 2.35008 2.36829 2.38869 2.40180 2.40635 2.41312 2.41596 2.43446 2.43929 2.44934 2.46746 2.50321 2.52251 2.53406 2.55375 2.56155 2.57394 2.58407 2.59485 2.61491 2.62601 2.63570 2.64776 2.65729 2.67625 2.68661 2.71751 2.72580 2.73318 2.76951 2.80877 2.81422 2.84710 2.93342 2.94355 2.95117 2.95711 2.96014 2.97137 2.97621 2.98620 2.98831 3.00127 3.00758 3.01337 3.01408 3.02049 3.02332 3.02952 3.03326 3.03501 3.04231 3.05071 3.06117 3.06642 3.08208 3.08519 3.08967 3.09950 3.11073 3.14435 3.16351 3.16958 3.17533 3.17620 3.18557 3.19099 3.19999 3.20432 3.20623 3.20740 3.21062 3.21999 3.22295 3.22771 3.24361 3.25451 3.46088 3.55518 3.57470 3.58048 3.58462 3.59697 3.59828 3.60960 3.61306 3.62254 3.62912 3.63869 3.64493 3.65865 3.68585 3.74780 3.76550 3.76876 3.77441 3.78365 3.78649 3.79281 3.79759 3.80345 3.80768 3.81456 3.82028 3.83023 3.84427 3.86479 3.89546 4.86272 4.87186 4.88018 4.88967 4.89811 4.90274 4.90644 4.91593 4.92607 4.92744 4.93676 4.95721 5.00611 5.05878 5.11483 5.21363 5.26312 5.27094 5.27924 5.29513 5.30774 5.30858 5.31989 5.33310 5.35666 5.37218 5.38362 5.40788 5.42703 5.51638 5.52117 5.53452 5.53547 5.54349 5.55114 5.55414 5.56937 5.57952 5.58621 5.58797 5.60856 5.63216 5.63692 5.64800 5.72912 49.74894 49.76430 49.76746 49.77198 49.78075 49.78497 49.79059 49.79916 49.80224 49.80856 49.82550 49.83537 49.84352 49.85385 49.87718 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 -0.601785 0.330694 0.319909 -0.674550 0.372491 -0.674351 0.374963 0.315307 0.306565 -0.746294 0.410143 -0.684851 0.365593 -0.806566 0.422525 0.305981 -0.615051 0.465199 0.397145 -0.662099 0.406440 0.341632 -0.686285 0.360258 0.489856 -0.713993 0.332627 0.350410 -0.600370 0.338128 0.322836 -0.798525 0.353401 0.455859 -0.711698 0.370170 0.326430 -0.738275 0.330554 0.386329 -0.611128 0.351152 0.303274 0.338628 0.333914 0.447405 1.00000 -2.9097 1.8549 -0.2581 3.4603 -48.5681 -57.5865 -79.1873 10.8771 19.9696 -5.7526 13.2126 4.1941 -17.4067 10.8771 19.9696 -5.7526 -56.1240 34.1687 9.9760 14.0674 -33.2503 8.5116 -15.4521 35.2959 -4.2641 -27.5179 -1871.0856 -1869.9780 -1047.9400 -98.3215 175.4790 369.4341 -119.4181 183.4969 -19.5555 -701.1233 -629.2806 -423.3097 -5.9810 125.9338 -26.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5601748 RMSD=4.733e-09 Dipole=-0.1430665,1.3308911,0.2483159 Quadrupole=12.848524,5.8627317,-18.7112557,-5.9746052,6.1656345,-9.6164419 PG=C01 [X(H31O15)] 0 -2.5087554352 0.2427159311 1.905706218 0 -2.3770618387 3.7536702517 1.9254439619 0 -4.492020539 -0.5849109479 -0.9256656305 0 3.5161659902 0.4684533212 -0.0014884516 0 3.1614684482 1.2998106383 -0.3921805285 0 2.093418889 -3.8554989888 0.0966637374 0 1.1687671104 -3.8369548442 0.4100339294 0 4.4765120639 0.5113886912 -0.0775598729 0 2.3327270345 -4.772241896 -0.0693094631 0 -2.0271524934 3.0041001397 1.4314293181 0 -1.0363467669 3.0311117808 1.5291235728 0 -3.5744557101 -0.4005342409 -0.694011199 0 -3.390725391 0.5167119281 -0.9801667968 0 -0.1184895813 -0.4771280827 1.0767337032 0 0.6109066877 -0.1822244431 1.6593300905 0 -0.9407532032 -3.5227967232 1.6006069996 0 0.2955177974 -1.1843054401 -2.6038488188 0 -0.4894169887 -1.746282672 -2.2296812496 0 0.1193154098 -0.2660420434 -2.2528789558 0 2.443270286 -1.7479898811 -1.4930284208 0 2.4148719088 -2.5605773374 -0.93016503 0 2.8458546477 -1.031640319 -0.9688598687 0 -0.4854172803 -3.1492348279 0.8379559243 0 -0.306958793 -2.1981831404 1.0425922045 0 1.2155872203 -1.4720991969 -2.1596785031 0 2.0770232811 0.6004834164 2.352924761 0 2.4848408325 0.3611862597 3.1921840681 0 2.7572190471 0.4955573836 1.6535699698 0 0.6293379145 2.9684480807 1.6007698655 0 1.1022762465 2.2635523324 2.0747323979 0 1.1595331998 3.1246284774 0.8023995895 0 -0.1116121779 1.0011745001 -1.2154755948 0 -0.1124787136 0.5084977285 -0.3526914086 0 -0.9754365248 1.4631023984 -1.2695656385 0 2.0481036053 2.5937805718 -0.8837931709 0 1.247459616 2.103227857 -1.1834852348 0 2.2882120842 3.2204774133 -1.5750185968 0 -2.6017759653 2.1949703704 -1.0689605552 0 -2.9254901258 2.8597444462 -1.6870703213 0 -2.5010732394 2.6350740729 -0.1880437128 0 -1.6763020121 -2.3733744124 -1.5495158511 0 -1.4034183162 -2.8225446158 -0.7249995663 0 -3.0949850847 -0.0453431738 1.1861053248 0 -2.3774712804 -1.7414240424 -1.3011874024 0 -2.5502047848 1.2148320696 1.9207936928 0 -0.9782116278 -0.1916511723 1.4956542228 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:-2.5088,.2427,1.9057;-2.3771,3.7537,1.9254;-4.492,-.5849,-.9257;3.5162,.4685,-.0015;3.1615,1.2998,-.3922;2.0934,-3.8555,.0967;1.1688,-3.837,.41;4.4765,.5114,-.0776;2.3327,-4.7722,-.0693;-2.0272,3.0041,1.4314;-1.0363,3.0311,1.5291;-3.5745,-.4005,-.694;-3.3907,.5167,-.9802;-.1185,-.4771,1.0767;.6109,-.1822,1.6593;-.9408,-3.5228,1.6006;.2955,-1.1843,-2.6038;-.4894,-1.7463,-2.2297;.1193,-.266,-2.2529;2.4433,-1.748,-1.493;2.4149,-2.5606,-.9302;2.8459,-1.0316,-.9689;-.4854,-3.1492,.838;-.307,-2.1982,1.0426;1.2156,-1.4721,-2.1597;2.077,.6005,2.3529;2.4848,.3612,3.1922;2.7572,.4956,1.6536;.6293,2.9684,1.6008;1.1023,2.2636,2.0747;1.1595,3.1246,.8024;-.1116,1.0012,-1.2155;-.1125,.5085,-.3527;-.9754,1.4631,-1.2696;2.0481,2.5938,-.8838;1.2475,2.1032,-1.1835;2.2882,3.2205,-1.575;-2.6018,2.195,-1.069;-2.9255,2.8597,-1.6871;-2.5011,2.6351,-.188;-1.6763,-2.3734,-1.5495;-1.4034,-2.8225,-.725;-3.095,-.0453,1.1861;-2.3775,-1.7414,-1.3012;-2.5502,1.2148,1.9208;-.9782,-.1917,1.4957; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF8/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 CONF8 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 1492.8937947867 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) -0.0504471173 0.000000 3.513479 0.000000 3.554571 5.605815 0.000000 6.323609 7.016826 8.129867 0.000000 6.208798 6.485995 7.900169 0.984686 0.000000 6.422461 9.012718 7.423605 4.553066 5.287430 0.000000 5.692532 8.513927 6.663663 4.920993 5.567833 0.976486 0.000000 7.266326 7.841931 9.075006 0.964311 1.565227 4.977871 5.485163 0.000000 7.245029 9.942451 8.052594 5.373082 6.136846 0.961890 1.568227 5.701985 0.000000 2.842907 0.963505 4.951007 6.261880 5.757772 8.112633 7.619526 7.126592 9.040590 0.000000 3.175682 1.573746 5.571651 5.443837 4.930564 7.698882 7.299673 6.270730 8.648582 0.995977 0.000000 2.882363 5.054969 0.964149 7.177161 6.953772 6.684815 5.960375 8.125866 7.375425 4.301532 4.812538 0.000000 3.030051 4.466317 1.558651 6.976051 6.624969 7.095888 6.455699 7.918848 7.846056 3.723201 4.261671 0.978255 0.000000 2.630350 4.870432 4.811340 3.907353 4.009158 4.155294 3.659229 4.839793 5.076404 3.985944 3.654431 3.883955 3.990750 0.000000 3.158096 4.948741 5.734477 3.409139 3.593117 4.258253 3.902436 4.294274 5.198184 4.142941 3.613299 4.806572 4.844431 0.978982 0.000000 4.090330 7.423980 5.255923 6.193619 6.637542 3.402754 2.442588 6.959717 3.881418 6.618857 6.554995 4.685102 5.383344 3.197915 3.683819 0.000000 5.498766 7.213930 5.108434 4.458303 4.390442 4.202439 4.108844 5.170902 4.842251 6.262668 6.051865 4.386168 4.372436 3.770701 4.390710 4.967329 0.000000 5.013509 7.146870 4.366930 5.090638 5.097456 4.065921 3.753476 5.864227 4.667776 6.191486 6.103380 3.699566 3.885875 3.561000 4.333751 4.246271 1.035347 0.000000 4.945647 6.312556 4.809115 4.140874 3.894713 4.722461 4.576448 4.931691 5.474761 5.373573 5.148817 4.011496 3.814825 3.344761 3.943864 5.155536 0.998717 1.600689 0.000000 6.327469 8.074021 7.054992 2.878961 3.319151 2.662914 3.099964 3.352971 3.344443 7.149790 6.639349 6.218287 6.279125 3.844656 3.968191 4.916516 2.482842 3.023791 2.859075 0.000000 6.335829 8.425370 7.183902 3.354149 3.968555 1.683607 2.231154 3.796613 2.374717 7.501623 7.016124 6.371311 6.570934 3.845299 3.951751 4.311716 3.031007 3.284313 3.504860 0.988898 0.000000 6.209586 7.652127 7.351588 1.906674 2.422361 3.110575 3.547360 2.415450 3.881313 6.767185 6.149582 6.457106 6.425920 3.644074 3.553010 5.210223 3.033268 3.636540 3.109479 0.974671 1.588991 0.000000 4.091371 7.239547 5.073361 5.459396 5.882773 2.774657 1.841847 6.233705 3.376273 6.371239 6.243230 4.409585 5.018521 2.707731 3.267986 0.963595 4.039409 3.373231 4.269867 3.996772 3.447383 4.341217 0.000000 3.398656 6.363121 4.898105 4.776750 5.130743 3.066478 2.294225 5.610536 3.850980 5.493088 5.302287 4.113863 4.579501 1.731680 2.299333 1.570884 3.832422 3.308365 3.843827 3.767732 3.381045 3.917524 0.989051 0.000000 5.773965 7.543475 5.906494 3.703538 3.820208 3.397391 3.492586 4.347766 4.063076 6.591493 6.241584 5.122591 5.154099 3.639243 4.076057 4.795301 1.061433 1.728328 1.632505 1.423989 2.033414 2.066355 3.833016 3.619376 0.000000 4.621403 5.473957 7.436844 2.762576 3.033263 4.994673 4.928551 3.416539 5.899049 4.844666 4.034808 6.498082 6.404123 2.758657 1.800890 5.164726 5.561370 5.752756 5.079066 4.521152 4.570025 3.780104 4.787653 3.902932 5.039966 0.000000 5.158010 6.062316 8.156493 3.357779 3.766498 5.245559 5.205458 3.831519 6.083795 5.517548 4.721550 7.238633 7.207980 3.457634 2.481243 5.417853 6.385584 6.533319 5.969743 5.138246 5.053252 4.402793 5.166031 4.354912 5.797790 0.963294 0.000000 5.278067 6.086876 7.769900 1.820976 2.235025 4.668649 4.779145 2.439883 5.558616 5.406694 4.564610 6.812065 6.688366 3.090074 2.250795 5.461225 5.196877 5.535895 4.774821 3.877261 4.016572 3.036005 4.946153 4.125375 4.559514 0.981210 1.568304 0.000000 4.167761 3.124168 6.725886 4.141374 3.628758 7.139476 6.929816 4.863608 8.099937 2.662121 1.668402 5.855591 5.369651 3.564527 3.151271 6.678431 5.919089 6.176783 5.056942 5.925093 6.337498 5.245632 6.265031 5.280369 5.848343 2.875550 3.573976 3.262799 0.000000 4.141485 3.787946 6.957894 3.655125 3.354807 6.506759 6.323909 4.368971 7.457434 3.279569 2.336781 6.052695 5.707094 3.161898 2.528997 6.154722 5.867513 6.094279 5.108158 5.533503 5.833056 4.812672 5.774829 4.791486 5.647846 1.947645 2.603686 2.458052 0.972208 0.000000 4.793647 3.763566 6.977604 3.640772 2.960528 7.077597 6.972638 4.313432 8.030991 3.250411 2.314900 6.089061 5.539280 3.831612 3.459855 7.016880 5.560212 5.969784 4.681178 5.537091 6.074473 4.822407 6.486022 5.526356 5.468725 3.101165 3.886402 3.192038 0.971028 1.537388 0.000000 4.007909 4.751197 4.667723 3.862426 3.388223 5.492827 5.262048 4.752434 6.373447 3.832377 3.536750 3.772002 3.323049 2.727572 3.191704 5.392969 2.621003 2.952943 1.653896 3.763292 4.376140 3.597189 4.645666 3.920832 2.961429 4.205254 5.155445 4.088675 3.514315 3.727277 3.193225 0.000000 3.303504 4.566112 4.550190 3.645821 3.368452 4.910435 4.594159 4.597232 5.826281 3.616226 3.279991 3.595570 3.337768 1.736304 2.246912 4.555518 2.846007 2.957906 2.065031 3.594991 4.017487 3.391670 3.864677 3.051354 2.991943 3.481772 4.397034 3.501488 3.227640 3.232373 3.129918 0.993543 0.000000 3.731322 4.173648 4.083992 4.771985 4.232074 6.290626 5.958966 5.661306 7.159894 3.282705 3.208586 3.249508 2.610178 3.162906 3.715106 5.753111 3.225586 3.384995 2.270535 4.695594 5.272512 4.573449 5.094646 4.381546 3.769389 4.814983 5.752821 4.838758 3.616655 4.017703 3.407610 0.981069 1.580071 0.000000 5.837275 5.368356 7.271799 2.729594 1.776407 6.523539 6.618276 3.299020 7.416379 4.704926 3.940464 6.372999 5.822745 4.238900 4.029791 7.246932 4.506005 5.204476 3.711227 4.402078 5.167599 3.713128 6.508869 5.676284 4.341929 3.801370 4.667848 3.368026 2.885537 3.123542 1.978536 2.703845 3.049359 3.251007 0.000000 5.207087 5.052381 6.343043 3.035891 2.221502 6.153117 6.150713 3.766139 7.049204 4.286308 3.665377 5.455206 4.906234 3.692241 3.702714 6.647676 3.705604 4.350862 2.833682 4.044460 4.814364 3.525384 5.888756 5.086627 3.706337 3.930981 4.869528 3.593447 2.980395 3.265389 2.234889 1.750035 2.254510 2.314830 0.985641 0.000000 6.632753 5.856818 7.802192 3.399633 2.418810 7.273370 7.416262 3.790805 8.133431 5.263831 4.552389 6.946853 6.317794 5.147455 4.985253 8.122965 4.942816 5.728221 4.161661 4.971562 5.818288 4.331154 7.354502 6.553524 4.848982 4.726278 5.562412 4.250758 3.591798 3.955102 2.633481 3.288424 3.822595 3.719284 0.963428 1.576296 0.000000 3.559297 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3.914749 5.020324 0.989872 1.574067 0.000000 4.413102 7.078636 3.393532 6.118341 6.183505 4.372344 3.751842 6.953102 4.900805 6.158438 6.252682 2.868270 3.408226 3.594401 4.508786 3.432998 2.532504 1.504847 2.856538 4.167154 4.142022 4.752611 2.778523 2.936804 3.089922 6.177404 6.875802 6.176296 6.616294 6.508207 6.618270 3.734624 3.490433 3.910005 6.243958 5.359322 6.856326 4.685852 5.381907 5.255322 0.000000 4.187864 7.156775 3.819258 5.962923 6.159770 3.737646 2.988891 6.790278 4.264977 6.244119 6.283399 3.252768 3.894244 3.224634 4.088254 2.472419 3.016668 2.063445 3.344972 4.067130 3.832761 4.617697 1.841815 2.171735 3.277376 5.770980 6.371737 5.829091 6.563299 6.323400 6.653611 4.065730 3.591794 4.341255 6.424546 5.612539 7.132235 5.170090 5.960763 5.592743 0.977776 0.000000 0.971838 3.936310 2.588903 6.736593 6.591179 6.528683 5.758315 7.696387 7.306141 3.240302 3.717557 1.972534 2.257455 3.009639 3.738491 4.111595 5.211190 4.620582 4.712436 6.383497 6.415881 6.396111 4.070036 3.525395 5.640118 5.341182 5.943406 5.895709 4.808894 4.872131 5.319481 3.970303 3.401467 3.577459 6.140099 5.393342 6.875187 3.216766 4.089425 3.070123 3.862126 3.771812 0.000000 3.773356 6.372379 2.439233 6.427109 6.383984 5.139276 4.460419 7.317754 5.734924 5.487250 5.708448 1.897214 2.495780 3.515103 4.486220 3.695654 3.025257 2.104014 3.052280 4.824562 4.875984 5.281796 3.183981 3.160531 3.703999 6.219292 6.946469 6.332434 6.296440 6.288506 6.372907 3.558555 3.330463 3.497955 6.209181 5.285388 6.816454 3.949613 4.649729 4.517533 0.976046 1.565118 3.094857 0.000000 0.973116 2.544740 3.887423 6.407270 6.162814 7.113294 6.452418 7.339142 7.978007 1.927315 2.396673 3.239707 3.099906 3.080326 3.465942 5.013779 5.858873 5.499226 5.170964 6.735524 6.858110 6.520291 4.947824 4.177567 6.168553 4.687793 5.262778 5.362603 3.645144 3.803174 4.319755 3.978513 3.407367 3.566501 5.559824 4.984782 6.297110 3.146738 3.982871 2.542970 5.067739 4.961426 1.557111 4.376123 0.000000 1.642980 4.207976 4.285358 4.782949 4.788040 4.981553 4.367646 5.720426 5.864575 3.364109 3.223461 3.402756 3.528695 0.998055 1.597553 3.333009 4.406095 4.066193 3.906610 4.802182 4.796814 4.626326 3.069644 2.163797 4.451265 3.270604 3.895712 3.801399 3.547040 3.269830 4.006029 3.086106 2.157796 3.222524 4.751735 4.171075 5.633931 3.861240 4.820025 3.625510 3.810552 3.468963 2.144285 3.490279 2.151767 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:-2.0673,-1.4095,1.9265;-4.6614,.7783,1.0163;-2.2009,-4.0359,-.465;1.8539,3.0093,-.3289;1.0647,3.1444,-.9022;4.239,-.6397,.9851;3.5932,-1.282,1.3372;2.4351,3.7655,-.4707;5.1148,-1.0319,1.0515;-3.7883,.5025,.7164;-3.2052,1.3094,.7443;-1.8061,-3.1646,-.345;-2.3412,-2.538,-.8722;.1168,-.1514,1.1744;.2506,.7127,1.6146;1.8327,-2.4864,2.5272;1.5353,-1.0204,-2.2095;1.4087,-1.8855,-1.6549;.6666,-.5395,-2.1019;3.1215,.5484,-1.1198;3.6275,.1626,-.3628;2.7396,1.396,-.827;1.962,-2.0708,1.6675;1.315,-1.3254,1.6044;2.2554,-.3825,-1.7611;.4553,2.4621,1.9898;.7512,2.8133,2.8366;1.079,2.7822,1.3032;-2.1269,2.5825,.7304;-1.3741,2.6317,1.3436;-1.7793,2.9199,-.1112;-.6178,.2496,-1.4216;-.3887,.1378,-.4613;-1.5011,-.1596,-1.5433;-.5345,2.9426,-1.6488;-.6116,1.9664,-1.761;-.7447,3.3559,-2.4933;-3.1102,-.9483,-1.4452;-3.7147,-.9355,-2.1956;-3.5308,-.4244,-.7183;1.0285,-3.0375,-.7644;1.4023,-2.9187,.1313;-2.0935,-2.187,1.344;.0666,-3.156,-.6493;-2.836,-.8623,1.6884;-.7094,-.5629,1.5543; 0.3179489 0.2676691 0.2052552 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= 3.83D-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= 943 943 943 943 943 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57286756229 -1147.60362407320 -0.030756510914 -1147.60377968999 -0.000155616786 -1147.60385699748 -0.000077307499 -1147.60387243178 -0.000015434298 -1147.60387277727 -0.000000345488 -1147.60387285282 -0.000000075553 -1147.60387285875 -0.000000005924 -1147.60387285878 -0.000000000035 -1147.60387286 9 1.143752934771e+03 -5.681566985367e+03 1.897366830068e+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. 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3.23509 3.24034 3.24792 3.25357 3.26075 3.26550 3.27008 3.27982 3.28727 3.29382 3.29589 3.30494 3.30572 3.31268 3.31601 3.32315 3.32754 3.33209 3.33725 3.33957 3.34563 3.35650 3.36551 3.36994 3.37290 3.37514 3.38152 3.38384 3.38713 3.39429 3.39982 3.40253 3.41732 3.41853 3.42188 3.42586 3.42987 3.44615 3.45104 3.45894 3.46647 3.47987 3.49405 3.50724 3.51687 3.54423 3.57147 3.58533 3.61217 3.66351 3.68085 3.68155 3.70584 3.72671 3.73107 3.74376 3.75470 3.76217 3.77498 3.79630 3.80433 3.83868 3.86297 3.88062 3.89058 3.89943 3.90266 3.91051 3.92196 3.93579 3.93984 3.95533 3.96547 3.98125 3.98597 4.00403 4.00985 4.01642 4.02870 4.04024 4.04848 4.05010 4.06250 4.07878 4.08173 4.09618 4.09895 4.11277 4.12006 4.14582 4.15536 4.16535 4.18020 4.19127 4.19948 4.21279 4.22711 4.23378 4.24428 4.25014 4.25135 4.26010 4.27487 4.28856 4.29488 4.30193 4.30699 4.31566 4.32778 4.35500 4.40307 4.49019 4.49801 4.50873 4.51784 4.52156 4.52892 4.53302 4.53764 4.54590 4.58440 4.59710 4.61374 4.62654 4.64300 4.65895 4.68908 4.69887 4.70710 4.70941 4.72099 4.73824 4.74588 4.75386 4.76996 4.77173 4.77389 4.77877 4.79374 4.80383 4.82866 4.84843 4.95139 4.97381 4.97696 4.98731 4.99478 5.00561 5.00939 5.01813 5.03117 5.04121 5.05332 5.05566 5.06436 5.07085 5.07895 5.08134 5.08841 5.09709 5.10114 5.10581 5.10813 5.11789 5.12281 5.13424 5.13727 5.13904 5.14217 5.15618 5.15763 5.16730 5.16832 5.18198 5.18816 5.19308 5.19610 5.20439 5.20594 5.21904 5.22566 5.22997 5.23746 5.23874 5.24588 5.25138 5.25427 5.25865 5.26487 5.26908 5.27496 5.27797 5.29400 5.30391 5.30879 5.31233 5.32155 5.33008 5.33765 5.33899 5.34510 5.34977 5.35411 5.36807 5.37598 5.38502 5.39474 5.39964 5.40550 5.41033 5.41178 5.42382 5.42834 5.43348 5.43825 5.44176 5.44905 5.45370 5.45546 5.46119 5.46227 5.46964 5.47705 5.47808 5.48203 5.49680 5.49865 5.50650 5.51614 5.51844 5.53110 5.54040 5.55693 5.56855 5.57242 5.57798 5.58695 5.59599 5.61791 5.62220 5.62815 5.64066 5.65028 5.65274 5.65543 5.66297 5.67043 5.68096 5.68342 5.69128 5.70234 5.71949 5.72723 5.74014 5.75912 5.77524 5.79846 5.80410 5.82125 5.82310 5.93410 6.55030 6.69538 6.80604 6.80903 6.81984 6.83831 6.84141 6.84565 6.85749 6.86322 6.86733 6.87603 6.88018 6.88416 6.88824 6.89752 6.90952 6.91425 6.92339 6.92836 6.93644 6.94398 6.94673 6.96592 6.97558 7.00160 7.01724 7.02203 7.04024 7.04743 7.07651 14.23335 14.24166 14.24879 14.24916 14.25382 14.25769 14.26074 14.26213 14.26922 14.27446 14.27922 14.28557 14.28686 14.29371 14.29755 14.29782 14.30320 14.30874 14.31304 14.31411 14.31791 14.31895 14.32296 14.32772 14.33046 14.33728 14.33867 14.34007 14.34513 14.34742 14.35320 14.36190 14.36488 14.36819 14.37215 14.37965 14.38399 14.38593 14.39013 14.39489 14.40972 14.41026 14.42586 14.43776 14.44723 14.54584 14.55204 14.55332 14.55642 14.56303 14.56700 14.56978 14.57604 14.57811 14.58680 14.59375 14.59561 14.60675 14.63103 14.67968 14.82752 14.90882 14.91205 14.91641 14.91984 14.92297 14.92523 14.93001 14.93390 14.93536 14.93853 14.95305 14.96476 14.96937 14.99686 49.86808 49.87758 49.88998 49.89981 49.90384 49.91364 49.91992 49.92773 49.93312 49.94949 49.95772 49.96484 49.98013 49.99419 50.02841 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 -0.619673 0.278354 0.277055 -0.671498 0.402834 -0.649434 0.391412 0.274265 0.254481 -0.739771 0.469297 -0.650374 0.372496 -0.912798 0.414225 0.266907 -0.768961 0.540947 0.460158 -0.716632 0.435145 0.345981 -0.732353 0.465223 0.595644 -0.665429 0.283816 0.378632 -0.563325 0.300368 0.283373 -0.894344 0.469590 0.449784 -0.699783 0.418601 0.281868 -0.713851 0.283087 0.418702 -0.641194 0.351082 0.297666 0.339155 0.310538 0.528733 1.00000 -2.6541 1.7694 -0.3076 3.2047 -48.3263 -57.2002 -78.3397 10.3621 18.9203 -5.3481 12.9625 4.0885 -17.0510 10.3621 18.9203 -5.3481 -51.9054 32.0165 9.2463 14.1596 -31.2190 8.0444 -14.6914 33.6673 -4.5251 -26.3558 -1872.0793 -1862.1317 -1038.5718 -95.8983 167.0704 355.7225 -116.3995 174.3998 -17.2517 -700.4000 -624.1421 -421.9760 -3.6669 121.2440 -26.5610 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6038729 RMSD=6.890e-09 Dipole=-0.1051209,1.239487,0.2055634 Quadrupole=12.3867096,5.6859228,-18.0726324,-5.8126952,5.9005575,-8.9248183 PG=C01 [X(H31O15)] 0 -2.5087554352 0.2427159311 1.905706218 0 -2.3770618387 3.7536702517 1.9254439619 0 -4.492020539 -0.5849109479 -0.9256656305 0 3.5161659902 0.4684533212 -0.0014884516 0 3.1614684482 1.2998106383 -0.3921805285 0 2.093418889 -3.8554989888 0.0966637374 0 1.1687671104 -3.8369548442 0.4100339294 0 4.4765120639 0.5113886912 -0.0775598729 0 2.3327270345 -4.772241896 -0.0693094631 0 -2.0271524934 3.0041001397 1.4314293181 0 -1.0363467669 3.0311117808 1.5291235728 0 -3.5744557101 -0.4005342409 -0.694011199 0 -3.390725391 0.5167119281 -0.9801667968 0 -0.1184895813 -0.4771280827 1.0767337032 0 0.6109066877 -0.1822244431 1.6593300905 0 -0.9407532032 -3.5227967232 1.6006069996 0 0.2955177974 -1.1843054401 -2.6038488188 0 -0.4894169887 -1.746282672 -2.2296812496 0 0.1193154098 -0.2660420434 -2.2528789558 0 2.443270286 -1.7479898811 -1.4930284208 0 2.4148719088 -2.5605773374 -0.93016503 0 2.8458546477 -1.031640319 -0.9688598687 0 -0.4854172803 -3.1492348279 0.8379559243 0 -0.306958793 -2.1981831404 1.0425922045 0 1.2155872203 -1.4720991969 -2.1596785031 0 2.0770232811 0.6004834164 2.352924761 0 2.4848408325 0.3611862597 3.1921840681 0 2.7572190471 0.4955573836 1.6535699698 0 0.6293379145 2.9684480807 1.6007698655 0 1.1022762465 2.2635523324 2.0747323979 0 1.1595331998 3.1246284774 0.8023995895 0 -0.1116121779 1.0011745001 -1.2154755948 0 -0.1124787136 0.5084977285 -0.3526914086 0 -0.9754365248 1.4631023984 -1.2695656385 0 2.0481036053 2.5937805718 -0.8837931709 0 1.247459616 2.103227857 -1.1834852348 0 2.2882120842 3.2204774133 -1.5750185968 0 -2.6017759653 2.1949703704 -1.0689605552 0 -2.9254901258 2.8597444462 -1.6870703213 0 -2.5010732394 2.6350740729 -0.1880437128 0 -1.6763020121 -2.3733744124 -1.5495158511 0 -1.4034183162 -2.8225446158 -0.7249995663 0 -3.0949850847 -0.0453431738 1.1861053248 0 -2.3774712804 -1.7414240424 -1.3011874024 0 -2.5502047848 1.2148320696 1.9207936928 0 -0.9782116278 -0.1916511723 1.4956542228