Gaussian 16 GINC-GUADARRAMA LAMSABHI Optimization 15-agua/ CONF15 gas EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 0 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6077,2.7424,-.3387;-1.5765,3.5493,.5153;.049,4.3661,1.7392;3.6527,-.9057,.0532;4.5957,-1.0711,-.0022;2.8077,.4959,-2.0385;2.8982,1.4276,-1.8085;3.409,-.4005,-.7644;1.8496,.3364,-1.957;-2.4074,3.0324,.3323;-3.1165,3.6765,.29;-.1922,4.3663,.8103;.5403,3.8887,.3514;-2.2657,1.059,-1.7162;-2.3415,1.8261,-1.1229;-2.8095,.3666,-1.2995;-1.9629,-3.0769,-.2597;-1.3438,-3.0138,-1.0056;-1.3832,-3.1324,.5194;-2.4656,.6844,1.9071;-2.5265,1.5613,1.4922;-2.9617,.0952,1.3136;-3.4746,-.9476,-.1643;-4.3787,-1.2546,-.2508;-2.8999,-1.7644,-.1983;2.0544,-3.2029,-.0075;2.657,-2.4368,.0451;1.5662,-3.0955,-.8396;.131,.0902,-1.2942;-.7537,.4815,-1.5477;.0882,-.0302,-.3105;.0966,-2.8949,1.6677;.2208,-3.3816,2.4842;.8919,-3.0785,1.0862;-.0223,-.1769,1.3785;.005,-1.1255,1.6166;-.9117,.1659,1.6634;.1754,-2.4791,-2.0315;.1506,-1.5092,-1.8397;.2177,-2.5727,-2.9848;2.3491,1.1709,1.6781;2.9512,.5011,1.3236;.9703,2.1408,-.7396;1.4979,.6993,1.7691;1.9643,2.2243,.4304; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372091/Gau-186115.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372091/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF15/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 15-agua/ CONF15 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 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 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 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 -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 2 3 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7116 0.9638 0.9935 0.9955 1.6343 0.9597 0.9591 0.9915 1.8264 0.9639 1.6699 0.9747 1.8584 0.9588 1.8914 1.8772 0.9876 0.9727 0.974 1.6273 1.8596 0.9714 0.9727 1.6139 1.9096 1.8881 0.972 0.9724 1.6561 1.8801 0.9587 0.9992 0.9761 0.9707 1.601 1.0 0.9919 1.69 1.699 0.9586 1.0022 1.7725 0.9784 0.9949 1.7975 0.9889 0.9588 0.9679 0.9774 1.6776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 43 5 5 8 7 7 8 6 2 2 2 11 11 15 2 2 3 15 15 16 14 18 18 19 17 17 21 21 22 20 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 42 42 44 35 1 1 1 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 44 43 45 45 8 27 27 8 9 9 29 11 15 21 15 21 21 3 13 13 16 30 30 23 19 25 25 38 32 22 37 37 23 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 44 45 45 41 99.9752 105.1283 103.5282 106.3719 113.0268 106.8252 107.6438 103.3335 101.6756 163.8497 106.0545 116.33 110.2543 114.852 120.4524 88.7249 112.7975 107.6216 105.2604 104.8421 106.8087 102.8363 164.4019 103.8257 110.265 111.2231 159.6781 161.2715 104.7171 106.1628 101.4856 162.7657 89.4421 120.5621 110.5614 120.3852 108.8572 106.116 105.6549 110.5198 102.2234 132.5224 114.1802 89.9703 105.1183 107.3823 101.871 123.7553 104.2392 93.8708 107.3632 122.5571 101.9557 108.891 108.2403 96.8294 106.8187 113.3439 121.7255 98.6532 122.81 106.8386 104.0032 107.7487 99.93 162.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 4 1 10 10 17 4 14 29 26 32 20 29 1 10 4 1 10 10 17 4 14 29 26 32 20 29 1 2 8 13 15 21 25 27 30 31 34 36 37 39 45 2 8 13 15 21 25 27 30 31 34 36 37 39 45 12 6 12 14 20 23 26 29 35 32 35 35 38 41 12 6 12 14 20 23 26 29 35 32 35 35 38 41 4 3 14 1 4 1 2 3 1 1 4 3 4 3 4 3 14 1 4 1 2 3 1 1 4 3 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7693 170.5702 177.7563 168.4291 179.602 175.0225 176.4833 178.8339 173.1882 173.9842 182.4853 176.026 180.367 179.97 184.5189 170.7499 166.988 189.4362 179.7774 176.6892 171.482 177.9127 173.6339 169.0144 188.2558 173.2037 169.9053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 43 43 45 45 13 13 43 43 5 5 27 27 5 5 8 8 11 11 15 15 21 21 7 8 6 6 6 2 2 11 11 21 21 2 2 11 11 15 15 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 21 37 21 21 21 22 22 22 20 20 20 27 27 27 28 28 28 9 9 9 30 30 30 39 39 39 9 9 30 30 31 31 19 19 19 33 33 33 34 34 34 31 36 37 42 45 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 19 19 19 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 12 12 12 12 41 41 41 41 6 6 6 6 26 26 26 26 12 12 12 12 12 12 9 9 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 32 32 32 22 22 35 35 35 35 35 35 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 44 44 2 3 2 3 42 44 42 44 7 9 7 9 28 34 28 34 3 13 3 13 3 13 29 29 30 31 39 16 30 16 30 16 30 22 37 22 37 22 37 23 23 9 31 39 9 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 39 40 33 34 36 23 23 31 36 44 31 36 44 16 24 25 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 41 41 41 35 35 7.0749 124.1844 -98.4504 18.6591 179.533 72.559 76.987 -29.987 -88.9323 163.9671 148.3644 41.2638 -114.9526 137.0654 1.5018 -106.4803 97.5675 -147.0476 -133.1161 -17.7313 -34.656 80.7288 -70.2078 41.3263 131.2483 -11.8504 -114.8687 141.0434 35.6187 -90.6312 163.9441 31.0962 -74.3284 -149.0627 -45.5819 83.2278 -173.2913 -33.0918 70.3891 -69.8363 41.7073 -89.0566 54.2092 160.0922 162.2835 -54.4508 51.4323 41.6239 167.1936 -68.3483 -41.6641 77.5625 31.102 -87.4672 -11.9368 -108.5472 120.3854 102.594 5.9836 -125.0838 -45.123 -161.6578 -169.1415 -46.4638 56.9146 70.6616 -39.6462 -53.3619 -168.2375 55.2047 54.6482 -60.2274 163.2148 -39.4662 -165.1811 72.1152 126.7281 -99.3227 31.2447 16.3057 150.2549 -79.1778 -93.2313 150.9841 24.5896 114.8948 -0.8899 -127.2844 2.9413 -112.8433 120.7621 165.6341 -65.3649 -58.4547 70.5463 50.9895 179.9904 -56.0863 58.2495 -159.0009 168.2826 -77.3816 65.368 48.5842 162.92 -54.3305 -5.5948 108.4117 -121.9964 -66.0704 45.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1467.8880664672 45 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= 510 RedAO= T EigKep= 7.77D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 31 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00112 0.00236 0.00340 0.00405 0.00448 0.00509 0.00520 0.00560 0.00607 0.00644 0.00791 0.00837 0.00894 0.01008 0.01075 0.01235 0.01352 0.01457 0.01573 0.01771 0.01965 0.02139 0.02205 0.02411 0.02542 0.02592 0.02979 0.03026 0.03137 0.03258 0.03285 0.03467 0.03534 0.03619 0.03759 0.03830 0.04058 0.04075 0.04167 0.04253 0.04599 0.04678 0.04880 0.04978 0.05004 0.05098 0.05158 0.05213 0.05280 0.05451 0.05464 0.05623 0.05712 0.05807 0.05894 0.06077 0.06176 0.06279 0.06398 0.06424 0.06595 0.06914 0.06945 0.07267 0.07355 0.07581 0.07616 0.07865 0.08023 0.08106 0.08135 0.08315 0.08373 0.08543 0.08689 0.08912 0.09032 0.09160 0.09268 0.09439 0.09958 0.10213 0.10472 0.10657 0.10967 0.11407 0.11900 0.12008 0.12474 0.12928 0.13235 0.13775 0.14580 0.15267 0.16010 0.19996 0.27136 0.36701 0.42782 0.43027 0.45140 0.45794 0.46223 0.46633 0.47482 0.47787 0.48240 0.48683 0.49377 0.49562 0.49974 0.50918 0.51041 0.51609 0.51917 0.52329 0.53171 0.53566 0.53997 0.54553 0.54796 0.55525 0.55718 0.55747 0.55752 0.55771 0.56521 0.68805 -1.29602543e-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 A92 A93 A94 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 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0.00011 -0.00005 0.00005 0.00001 0.00003 0.00013 0.00009 -0.00011 -0.00012 -0.00008 0.00016 0.00010 3.26032 1.83560 1.87163 1.87739 3.17476 1.81732 1.81842 1.87417 3.49082 1.83062 3.22805 1.84277 3.58106 1.81812 3.54699 3.58891 1.87008 1.84352 1.84414 3.14186 3.52391 1.83985 1.84349 3.13557 3.61083 3.54283 1.84014 1.84126 3.24578 3.57146 1.81758 1.88410 1.84641 1.84022 3.11860 1.88669 1.87397 3.27674 3.27670 1.81702 1.88670 3.43911 1.84698 1.87226 3.48182 1.86914 1.81822 1.83618 1.84691 3.28639 1.81133 1.89827 1.79383 1.86540 2.02288 1.86759 1.90351 1.78898 1.81181 2.83651 1.85429 1.98816 1.93671 2.04453 2.14436 1.48126 2.08832 1.91847 1.85116 1.83768 1.89856 1.84297 2.86277 1.82282 1.99001 2.01146 2.81800 2.84509 1.83399 1.94208 1.81137 2.85293 1.47629 2.15589 1.89677 2.15071 1.89282 1.85810 1.84861 2.03350 1.84458 2.35644 2.02496 1.48440 1.83194 1.83454 1.76598 2.18275 1.80262 1.56598 1.87942 2.21196 1.74470 1.96941 1.83589 1.62504 1.86784 1.98139 2.16410 1.71692 2.17019 1.87135 1.82953 1.92342 1.75453 2.81274 3.07025 2.98514 2.98386 3.06429 2.96093 3.08792 3.03758 3.09555 3.07790 2.99710 2.95306 3.17507 3.04098 3.21361 3.11306 3.29177 3.05071 2.92777 3.32187 3.13588 3.08062 3.01946 3.08401 2.97375 2.93266 3.32449 2.93751 2.91131 0.15285 2.38979 -1.71956 0.51738 -3.13305 1.26122 1.28859 -0.60032 -1.58177 2.83722 2.48409 0.61988 -2.00775 2.27983 0.06625 -1.92935 1.45554 -2.69375 -2.54990 -0.41601 -0.93840 1.19548 -0.99491 0.98631 2.14215 -0.53676 -2.28280 2.52080 0.61573 -1.52595 2.85217 0.61927 -1.28580 -2.57891 -0.70420 1.41346 -2.99502 -0.62376 1.25095 -1.38323 0.62411 -1.60962 1.06939 2.90122 2.73246 -0.87172 0.96012 0.81141 3.02251 -1.06779 -0.85711 1.35338 0.57806 -1.61903 -0.26473 -1.82834 2.09545 1.82805 0.26444 -2.09495 -0.73682 -2.78895 -2.90910 -0.75957 0.98882 1.40979 -0.63113 -0.90893 -2.96123 0.85784 1.02174 -1.03056 2.78850 -0.82497 -3.04063 1.05836 2.20104 -1.73516 0.62360 0.20393 2.55091 -1.37351 -1.60292 2.64653 0.44637 1.90933 -0.12440 -2.32456 -0.00477 -2.03850 2.04452 2.87717 -1.12044 -1.02707 1.25850 0.85558 3.14116 -0.93775 1.03526 -2.66521 2.94981 -1.36037 1.22236 0.86207 2.83508 -0.86538 0.01448 2.04934 -1.91719 -1.30630 0.68975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001136 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.475510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7253 0.9713 0.9904 0.9935 1.68 0.9617 0.9623 0.9917 1.8473 0.9687 1.7082 0.9752 1.8945 0.9621 1.877 1.8992 0.9896 0.9755 0.9759 1.6625 1.8648 0.9736 0.9755 1.6593 1.9109 1.8747 0.9737 0.9743 1.7175 1.89 0.9618 0.997 0.9771 0.9738 1.6503 0.9984 0.9916 1.734 1.7339 0.9615 0.9984 1.8198 0.9774 0.9908 1.8426 0.9891 0.9621 0.9716 0.9773 1.7391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 43 5 5 8 7 7 8 6 2 2 2 11 11 15 2 2 3 15 15 16 14 18 18 19 17 17 21 21 22 20 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 42 42 44 35 1 1 1 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 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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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 4 1 10 10 17 4 14 29 26 32 20 29 1 10 4 1 10 10 17 4 14 29 26 32 20 29 2 8 13 15 21 25 27 30 31 34 36 37 39 45 2 8 13 15 21 25 27 30 31 34 36 37 39 12 6 12 14 20 23 26 29 35 32 35 35 38 41 12 6 12 14 20 23 26 29 35 32 35 35 38 4 3 14 1 4 1 2 3 1 1 4 3 4 3 4 3 14 1 4 1 2 3 1 1 4 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0488 170.9667 175.5843 169.6414 176.9254 174.0304 177.3489 176.3518 171.7324 169.1975 181.92 174.2319 184.1256 178.3444 188.6197 174.8068 167.7545 190.3286 179.6801 176.5049 172.998 176.7018 170.3841 168.0181 190.4693 168.2842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 43 43 45 45 13 13 43 43 5 5 27 27 5 5 8 8 11 11 15 15 21 21 7 8 6 6 6 2 2 11 11 21 21 2 2 11 11 15 15 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 21 37 21 21 21 22 22 22 20 20 20 27 27 27 28 28 28 9 9 9 30 30 30 39 39 39 9 9 30 30 31 31 19 19 19 33 33 33 34 34 34 31 36 37 42 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 19 19 19 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 12 12 12 12 41 41 41 41 6 6 6 6 26 26 26 26 12 12 12 12 12 12 9 9 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 16 16 29 29 29 29 29 29 23 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104.7327 15.1467 -120.0336 -42.2187 -159.8028 -166.6359 -43.4853 56.6926 80.8055 -36.1276 -52.0961 -169.6852 49.1431 58.5241 -59.0651 159.7632 -47.3002 -174.2421 60.6135 126.1124 -99.4282 35.7311 11.6892 146.1485 -78.6921 -91.8615 151.6126 25.5514 109.4142 -7.1116 -133.1728 -0.2766 -116.8025 117.1363 164.842 -64.1926 -58.8541 72.1113 49.0246 179.99 -53.7318 59.3074 -152.7112 169.0145 -77.9463 70.0351 49.3914 162.4306 -49.588 0.8364 117.4258 -109.8424 -74.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0501390827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6077,2.7424,-.3387;-1.5765,3.5493,.5153;.049,4.3661,1.7392;3.6527,-.9057,.0532;4.5957,-1.0711,-.0022;2.8077,.4959,-2.0384;2.8982,1.4276,-1.8085;3.409,-.4005,-.7644;1.8496,.3364,-1.957;-2.4075,3.0325,.3323;-3.1165,3.6765,.29;-.1922,4.3663,.8102;.5403,3.8887,.3514;-2.2657,1.059,-1.7162;-2.3415,1.8261,-1.1229;-2.8095,.3666,-1.2995;-1.9629,-3.0769,-.2597;-1.3438,-3.0138,-1.0056;-1.3832,-3.1324,.5194;-2.4656,.6844,1.9071;-2.5265,1.5613,1.4922;-2.9617,.0952,1.3136;-3.4746,-.9476,-.1643;-4.3787,-1.2546,-.2508;-2.8999,-1.7644,-.1983;2.0544,-3.2029,-.0075;2.657,-2.4368,.0451;1.5662,-3.0954,-.8396;.131,.0902,-1.2942;-.7537,.4815,-1.5477;.0882,-.0302,-.3105;.0966,-2.8949,1.6677;.2208,-3.3816,2.4842;.8919,-3.0785,1.0862;-.0223,-.1769,1.3785;.005,-1.1255,1.6166;-.9117,.1659,1.6634;.1754,-2.4791,-2.0315;.1506,-1.5092,-1.8397;.2177,-2.5727,-2.9848;2.3491,1.1709,1.6781;2.9512,.5011,1.3236;.9703,2.1408,-.7396;1.4979,.6993,1.7691;1.9643,2.2243,.4304; 0.000000 3.394135 0.000000 3.063294 2.192575 0.000000 4.200422 6.885154 6.604599 0.000000 4.856350 7.727452 7.298547 0.959064 0.000000 3.061923 5.921672 6.071155 2.655897 3.130409 0.000000 2.356753 5.470415 5.416544 3.078932 3.519726 0.963912 0.000000 3.647420 6.488084 6.346567 0.991541 1.561745 1.669853 2.166395 0.000000 2.909622 5.307869 5.756929 2.972370 3.652935 0.974681 1.520678 2.096940 0.000000 4.081174 0.995518 3.129252 7.232698 8.123789 6.265110 5.942107 6.842496 5.534587 0.000000 4.856544 1.561525 3.549088 8.177666 9.061126 7.115695 6.755579 7.766380 6.392726 0.958828 0.000000 2.682709 1.634255 0.959744 6.568843 7.290394 5.665131 5.004427 6.178271 5.297755 2.629606 3.049227 0.000000 1.711592 2.150173 1.547686 5.723742 6.416449 4.728911 4.035032 5.279361 4.434089 3.069677 3.663481 0.987565 0.000000 4.442347 3.414107 5.313588 6.482143 7.386124 5.114672 5.177880 5.936229 4.185173 2.847925 3.405847 4.649734 4.489486 0.000000 4.129308 2.497729 4.511998 6.691522 7.601034 5.396442 5.299413 6.177006 4.525501 1.891378 2.453774 3.848286 3.838360 0.972659 0.000000 5.106786 3.865674 5.779344 6.723747 7.654291 5.667044 5.827786 6.288509 4.705352 3.151358 3.684588 5.224804 5.133395 0.974045 1.542790 0.000000 6.827827 6.682563 7.965040 6.028844 6.863326 6.219917 6.805898 6.022919 5.391331 6.154039 6.873257 7.725344 7.426884 4.395326 4.992764 3.695380 0.000000 6.503016 6.741032 7.996042 5.525424 6.329232 5.533485 6.193994 5.429263 4.725091 6.283154 7.041374 7.686908 7.282511 4.235840 4.942999 3.696167 0.971431 0.000000 6.647955 6.684559 7.730960 5.525959 6.345796 6.105021 6.674163 5.663702 5.349435 6.252200 7.029862 7.598287 7.281775 4.831666 5.310606 4.193597 0.972675 1.530154 0.000000 5.086318 3.306837 4.461655 6.587746 7.522602 6.588642 6.567263 6.544128 5.802853 2.827872 3.462902 4.464027 4.660805 3.648114 3.240388 3.240673 4.369818 4.839329 4.203059 0.000000 4.673189 2.410187 3.815929 6.807222 7.738763 6.484857 6.351379 6.646156 5.704996 1.877237 2.503573 3.712407 4.015415 3.257920 2.635017 3.049765 4.989921 5.344975 4.927905 0.971975 0.000000 5.533202 3.806089 5.242683 6.807329 7.759240 6.684420 6.772066 6.719353 5.822589 3.145988 3.727910 5.115167 5.251644 3.254612 3.052341 2.631527 3.679005 4.202610 3.679685 0.972405 1.539652 0.000000 6.283008 4.928181 6.653946 7.130717 8.072905 6.712884 6.996996 6.931369 5.762733 4.150470 4.660197 6.321498 6.306761 2.810034 3.145815 1.859630 2.613062 3.084948 3.100762 2.823588 3.152395 1.880107 0.000000 7.198638 5.613957 7.426781 8.044702 8.979754 7.609438 7.910386 7.851247 6.650832 4.754421 5.118747 7.088486 7.142305 3.459015 3.794875 2.488048 3.026043 3.588159 3.618345 3.475141 3.794468 2.505460 0.958704 0.000000 6.375651 5.522292 7.073389 6.613414 7.530206 6.408703 6.811758 6.479474 5.483052 4.851124 5.467042 6.777427 6.640340 3.267664 3.749389 2.400395 1.613858 2.152728 2.164981 3.258537 3.749278 2.397425 0.999224 1.565052 0.000000 5.971162 7.684362 8.022609 2.799128 3.316998 4.286399 5.039567 3.203278 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0.3122313 0.2678930 0.1923222 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 1.81365203e-01 5.15041028e-01 7.78356383e-04 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 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 0.001267401 0.002027734 -0.001579613 -0.000139806 0.001383703 -0.000056406 0.001208649 0.001113195 0.002854097 -0.002770681 -0.000070524 0.003146546 0.003511817 -0.000750327 -0.000033657 0.001196595 -0.002020845 -0.000420617 0.000250821 0.004021100 0.000293355 0.000959522 0.000630306 -0.001788044 -0.003687359 0.000026486 0.000014589 0.000286350 -0.003925600 -0.000691125 -0.002667081 0.002459191 -0.000201870 -0.001580881 0.000939022 -0.000739529 0.002197189 -0.000279490 -0.000280485 0.000298576 0.000448227 -0.001979588 -0.000965661 0.002387759 0.001647070 -0.001924108 -0.001627825 0.001274080 -0.001597325 -0.000001010 -0.000019856 0.002417259 -0.000500095 -0.002306218 0.002108163 -0.000673623 0.002434590 0.000590593 -0.000117206 0.002213963 -0.000932007 0.002626664 -0.001201897 -0.001930419 -0.001330973 -0.001912410 0.001244495 0.003552177 0.000413901 -0.003337051 -0.001098260 -0.000301614 -0.000586743 -0.001326170 -0.000099432 -0.000234876 -0.001159998 0.001062096 0.002147242 0.001577071 -0.000342076 -0.001304781 0.000113763 -0.003264258 0.002956960 0.001469212 -0.000536594 0.001062782 -0.000588020 0.000062427 -0.000388275 0.000378855 0.000258574 -0.002623176 0.001025437 -0.001151346 0.000226911 -0.001783527 0.002808951 0.000954501 -0.000844006 0.000823821 0.001481887 0.000954205 0.000043054 -0.000470416 -0.001185539 0.001095264 0.000373483 -0.000609688 0.000625525 -0.000026993 -0.003479029 0.003404538 0.000027561 0.002936387 -0.000866205 0.000329204 -0.000546185 -0.003434705 0.000800992 0.002273441 0.000669496 0.002378298 -0.003064987 -0.000670634 -0.001853879 -0.003624775 -0.002389943 -0.001796578 -0.001644253 0.000639059 0.000540843 -0.000091978 0.000483124 0.004021100 0.001698315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.17042441207 -1147.17042510179 -0.000000689718 -1147.17042509206 0.000000009726 -1147.17042511645 -0.000000024389 -1147.17042511668 -0.000000000227 -1147.17042511678 -0.000000000102 -1147.17042512 6 1.143479667819e+03 -5.630406393692e+03 1.881207510796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT33237.500S Thu Jul 18 09:10:57 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.706141 0.468871 0.263762 -0.761781 0.297814 -0.627684 0.304351 0.434248 0.332819 -0.800706 0.291579 -0.674953 0.415771 -0.657297 0.356808 0.340120 -0.620378 0.339330 0.333816 -0.623313 0.344189 0.327940 -0.769869 0.304717 0.419655 -0.639040 0.374683 0.334118 -0.921273 0.480352 0.424208 -0.773905 0.308915 0.396607 -0.887008 0.430467 0.454437 -0.754011 0.413101 0.299889 -0.654108 0.329227 0.285561 0.346711 0.417400 -0.00000 -19.15154 -19.14584 -19.14289 -19.14234 -19.14013 -19.13596 -19.13410 -19.13057 -19.12335 -19.12331 -19.12281 -19.12250 -19.11974 -19.11444 -19.11069 -1.04590 -1.03953 -1.03647 -1.03476 -1.03087 -1.02838 -1.02207 -1.01985 -1.01418 -1.01016 -1.00850 -1.00510 -1.00146 -0.99902 -0.99216 -0.56796 -0.56245 -0.56049 -0.55770 -0.55456 -0.54680 -0.54308 -0.54138 -0.53852 -0.53581 -0.53488 -0.53408 -0.52955 -0.52656 -0.52267 -0.45656 -0.45202 -0.44894 -0.44084 -0.43268 -0.42077 -0.41557 -0.40803 -0.40436 -0.39689 -0.39529 -0.38746 -0.38166 -0.37788 -0.36162 -0.34779 -0.34230 -0.34088 -0.33997 -0.33886 -0.33790 -0.33527 -0.33012 -0.32913 -0.32251 -0.32185 -0.31907 -0.31732 -0.31054 -0.30748 -0.01526 0.00722 0.01472 0.02190 0.03023 0.04175 0.05280 0.06631 0.07541 0.08281 0.08599 0.08869 0.09694 0.09900 0.10578 0.11227 0.12018 0.12398 0.12599 0.12993 0.13899 0.13975 0.14832 0.15190 0.15533 0.15944 0.16601 0.16872 0.17431 0.17687 0.17912 0.18121 0.18601 0.19005 0.19150 0.19535 0.20510 0.20918 0.21238 0.21443 0.22112 0.22473 0.22768 0.23166 0.23230 0.23408 0.23594 0.24182 0.24359 0.25041 0.25280 0.25762 0.26166 0.26287 0.26415 0.26647 0.26863 0.27305 0.27683 0.27791 0.28118 0.28210 0.28797 0.29201 0.29641 0.29802 0.29994 0.30529 0.30844 0.31407 0.32577 0.33358 0.34370 0.35746 0.36150 0.36633 0.38043 0.40072 0.42058 0.42894 0.43594 0.43622 0.44464 0.45165 0.47041 0.48104 0.48454 0.49286 0.50870 0.51060 0.51087 0.51593 0.52735 0.53178 0.53999 0.54341 0.54491 0.56074 0.56471 0.57591 0.58058 0.59112 0.59563 0.60110 0.60730 0.61218 0.61479 0.62250 0.63148 0.63695 0.64189 0.65270 0.65546 0.66151 0.67493 0.67678 0.68190 0.70230 0.71122 0.75727 0.92469 0.93510 0.94848 0.95182 0.95411 0.95806 0.96261 0.97262 0.98016 0.99324 0.99584 1.00012 1.00316 1.01395 1.01975 1.03174 1.03489 1.03622 1.04340 1.04817 1.05064 1.05465 1.05739 1.06117 1.06501 1.06942 1.07480 1.07707 1.08345 1.08623 1.09033 1.09713 1.10031 1.10626 1.11624 1.12140 1.12669 1.13549 1.14352 1.14644 1.15456 1.16337 1.17016 1.19043 1.21676 1.22999 1.24615 1.25625 1.27075 1.27596 1.28109 1.28434 1.29964 1.30295 1.30631 1.31052 1.31981 1.32656 1.33286 1.33772 1.34247 1.34450 1.35126 1.35957 1.36665 1.37599 1.37903 1.39014 1.39550 1.40141 1.42316 1.43148 1.43767 1.44196 1.46391 1.46479 1.47052 1.47695 1.48474 1.49900 1.50486 1.51252 1.52558 1.53124 1.53798 1.54504 1.55689 1.57041 1.57418 1.58884 1.59371 1.60482 1.61652 1.62358 1.62595 1.63489 1.64587 1.65344 1.66913 1.67915 1.68668 1.70582 1.71829 1.72220 1.72824 1.73002 1.73567 1.74964 1.76216 1.76413 1.77416 1.78126 1.79375 1.80634 1.81921 1.82569 1.83709 1.84482 1.85388 1.89959 2.01170 2.01402 2.01746 2.03096 2.04018 2.04188 2.06304 2.15805 2.17149 2.18108 2.22502 2.23204 2.24109 2.25351 2.27651 2.28630 2.29843 2.31270 2.32595 2.32982 2.34149 2.34904 2.35885 2.36299 2.38681 2.40660 2.41306 2.42531 2.46548 2.49144 2.49995 2.50332 2.51394 2.52540 2.53325 2.54454 2.60182 2.63312 2.63958 2.64496 2.66208 2.67365 2.68989 2.69936 2.71088 2.71507 2.73454 2.73719 2.74939 2.75997 2.77010 2.78547 2.79750 2.81785 2.82302 2.84675 2.85478 2.88745 2.92402 2.94150 3.05417 3.06122 3.07302 3.07637 3.07936 3.08592 3.09789 3.10266 3.10637 3.11154 3.11436 3.11843 3.12507 3.12614 3.13014 3.13505 3.14088 3.14360 3.14653 3.15135 3.15931 3.16742 3.17370 3.17852 3.18162 3.18583 3.19377 3.20113 3.21221 3.22109 3.29236 3.29454 3.29923 3.30232 3.30735 3.31047 3.31473 3.32607 3.33163 3.33631 3.34973 3.36050 3.37101 3.37497 3.40094 3.65893 3.68116 3.68398 3.69615 3.70867 3.71294 3.71855 3.72940 3.73456 3.73886 3.74577 3.75354 3.76337 3.78444 3.82287 3.89044 3.89581 3.90044 3.90389 3.90867 3.91948 3.92201 3.92896 3.93088 3.93430 3.94211 3.94950 3.96646 3.97098 4.00084 4.98061 4.99401 4.99850 5.00100 5.00561 5.01294 5.01833 5.02336 5.02680 5.03370 5.06015 5.06379 5.11117 5.13502 5.21842 5.37424 5.38065 5.39142 5.39591 5.41506 5.42039 5.43415 5.43680 5.45124 5.45458 5.47586 5.49967 5.52652 5.53399 5.54862 5.62626 5.64792 5.65333 5.66164 5.66523 5.66811 5.67128 5.68534 5.69391 5.70534 5.73027 5.73997 5.74740 5.75811 5.76923 49.86519 49.87646 49.89162 49.89603 49.90718 49.91378 49.91815 49.91960 49.93430 49.93693 49.94508 49.95173 49.95648 49.96625 49.98791 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 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 -0.728183 0.448107 0.269710 -0.747521 0.298779 -0.601421 0.300843 0.414346 0.310944 -0.769825 0.290618 -0.695193 0.433582 -0.660887 0.352530 0.337812 -0.630968 0.341308 0.344208 -0.635412 0.346906 0.326776 -0.750782 0.305921 0.404212 -0.642689 0.372245 0.333751 -0.893364 0.481213 0.422758 -0.757887 0.312599 0.385527 -0.861149 0.414845 0.443981 -0.728730 0.372966 0.302753 -0.653865 0.334516 0.308593 0.343037 0.402489 -0.00000 1.14011395e-01 5.48637405e-01 4.25289945e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2898 1.3945 0.1081 1.4284 -86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272 9.1538 -1.6701 -7.4837 -8.8462 1.2526 3.1272 -75.6346 27.2605 1.9348 4.7685 -14.9055 -23.9855 45.5252 26.5933 -7.9013 -23.6530 -2919.4382 -2530.6264 -1052.4129 -209.0871 23.6767 -286.9737 37.6360 2.3005 -5.2959 -870.3522 -669.7170 -666.8047 92.8227 -19.9556 154.8968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.1704251 7.546E-9 1.42E-5 8.0259267,-2.6478531,-5.3780736,-5.6131837,0.0687767,2.6923409 C01 [X(H30O15)] -0.3746689 -0.4167965 -0.0414037 0.000026038 0.000025985 0.000007016 0.000010994 0.000014905 0.000007760 0.000003189 0.000004907 0.000007216 0.000005258 -0.000011646 0.000027711 0.000010961 -0.000000268 -0.000000076 0.000010861 -0.000035712 0.000001951 -0.000009058 0.000021844 0.000010752 -0.000011037 0.000007179 -0.000021680 0.000011433 0.000009115 -0.000030506 -0.000010420 -0.000003144 0.000000462 -0.000005879 0.000008720 -0.000001680 -0.000017985 -0.000019885 -0.000011693 0.000004903 0.000012137 0.000002537 -0.000027682 0.000026384 -0.000002492 0.000001329 -0.000010656 -0.000007349 0.000028682 -0.000015249 -0.000015820 -0.000035513 0.000006426 0.000005059 0.000022777 0.000013594 -0.000012587 0.000022156 -0.000014518 -0.000002541 -0.000014980 0.000019728 0.000002037 0.000007443 0.000006977 -0.000005259 0.000014803 -0.000030362 0.000013055 -0.000029311 0.000043983 0.000007743 -0.000007425 -0.000018052 -0.000002913 0.000014910 -0.000021788 -0.000000977 0.000000894 0.000001511 0.000015987 0.000009272 0.000011448 -0.000011197 -0.000007878 -0.000000969 -0.000010612 0.000007204 0.000030923 0.000023238 0.000006747 -0.000014235 -0.000002543 -0.000002171 -0.000019497 -0.000023730 -0.000021105 0.000006151 -0.000005151 0.000007311 -0.000000962 0.000010749 0.000002994 -0.000010244 0.000002975 0.000007153 0.000007135 0.000018862 -0.000005295 -0.000005919 -0.000006003 0.000006056 -0.000004819 0.000004681 -0.000005447 -0.000018890 0.000012231 -0.000013012 0.000004376 0.000008176 -0.000001167 -0.000001222 -0.000011662 0.000005865 0.000005168 0.000000828 0.000012570 -0.000009621 -0.000001287 -0.000018586 -0.000015022 -0.000005546 -0.000015589 0.000007453 -0.000000528 -0.000002265 -0.000013369 0.000002810 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5627,2.6221,-.3432;-1.692,3.641,.458;.0819,4.7004,1.4955;3.806,-.9309,.0122;4.7504,-1.1082,-.0393;2.8408,.5482,-2.0116;2.892,1.4822,-1.7595;3.5685,-.3999,-.7911;1.8892,.3564,-1.9189;-2.5303,3.1246,.3254;-3.2411,3.7716,.283;-.2122,4.4188,.6242;.5107,3.8483,.2621;-2.3137,1.077,-1.6254;-2.4359,1.8641,-1.0621;-2.8855,.3895,-1.2346;-1.8916,-3.0068,-.2826;-1.2594,-2.937,-1.0197;-1.3321,-3.1274,.5074;-2.5101,.7209,1.8613;-2.5831,1.609,1.4687;-3.0299,.1413,1.2756;-3.5818,-.9627,-.1558;-4.4767,-1.3041,-.2433;-2.9731,-1.7511,-.199;2.0439,-3.132,-.0216;2.7059,-2.4147,.0241;1.5624,-2.9982,-.8574;.145,.1659,-1.2043;-.7574,.5224,-1.4398;.0921,-.0461,-.2371;.0827,-3.0329,1.7336;.1869,-3.6021,2.5016;.8917,-3.147,1.1598;-.0325,-.275,1.4772;-.0501,-1.2179,1.7337;-.9105,.11,1.7273;.236,-2.3949,-2.0786;.1978,-1.4237,-1.8952;.293,-2.5025,-3.033;2.4308,1.0123,1.6615;3.026,.3378,1.2943;.9569,1.9613,-.717;1.5838,.5465,1.8056;1.9656,2.1413,.4233; Gaussian 16 GINC-GUADARRAMA LAMSABHI Optimization 15-agua/ CONF15 gas EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5627,2.6221,-.3432;-1.692,3.641,.458;.0819,4.7004,1.4955;3.806,-.9309,.0122;4.7504,-1.1082,-.0393;2.8408,.5482,-2.0116;2.892,1.4822,-1.7595;3.5685,-.3999,-.7911;1.8892,.3564,-1.9189;-2.5303,3.1246,.3254;-3.2411,3.7716,.283;-.2122,4.4188,.6242;.5107,3.8483,.2621;-2.3137,1.077,-1.6254;-2.4359,1.8641,-1.0621;-2.8855,.3895,-1.2346;-1.8916,-3.0068,-.2826;-1.2594,-2.937,-1.0197;-1.3321,-3.1274,.5074;-2.5101,.7209,1.8613;-2.5831,1.609,1.4687;-3.0299,.1413,1.2756;-3.5818,-.9627,-.1558;-4.4767,-1.3041,-.2433;-2.9731,-1.7511,-.199;2.0439,-3.132,-.0216;2.7058,-2.4147,.0241;1.5624,-2.9982,-.8574;.145,.1659,-1.2043;-.7574,.5224,-1.4398;.0921,-.0461,-.2371;.0827,-3.0329,1.7336;.1869,-3.6021,2.5016;.8917,-3.147,1.1598;-.0325,-.275,1.4772;-.0501,-1.2179,1.7337;-.9105,.11,1.7273;.236,-2.3949,-2.0786;.1978,-1.4237,-1.8952;.293,-2.5025,-3.033;2.4308,1.0123,1.6615;3.026,.3378,1.2943;.9569,1.9613,-.717;1.5838,.5465,1.8056;1.9656,2.1413,.4233; Optimization 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF15/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 2 3 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7253 0.9713 0.9904 0.9935 1.68 0.9617 0.9623 0.9917 1.8473 0.9687 1.7082 0.9752 1.8945 0.9621 1.877 1.8992 0.9896 0.9755 0.9759 1.6625 1.8648 0.9736 0.9755 1.6593 1.9109 1.8747 0.9737 0.9743 1.7175 1.89 0.9618 0.997 0.9771 0.9738 1.6503 0.9984 0.9916 1.734 1.7339 0.9615 0.9984 1.8198 0.9774 0.9908 1.8426 0.9891 0.9621 0.9716 0.9773 1.7391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 43 5 5 8 7 7 8 6 2 2 2 11 11 15 2 2 3 15 15 16 14 18 18 19 17 17 21 21 22 20 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 42 42 44 35 1 1 1 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 44 43 45 45 8 27 27 8 9 9 29 11 15 21 15 21 21 3 13 13 16 30 30 23 19 25 25 38 32 22 37 37 23 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 44 45 45 41 103.7824 108.7595 102.7846 106.8805 115.8989 107.0141 109.0689 102.5018 103.8093 162.5616 106.238 113.9109 110.9734 117.1442 122.8663 84.8659 119.644 109.8983 106.0708 105.2929 108.7857 105.5921 164.0153 104.4493 114.0223 115.2495 161.4522 163.0071 105.0791 111.2691 103.7878 163.4551 84.581 123.5212 108.6846 123.2267 108.4502 106.4608 105.9168 116.499 105.6893 135.0061 116.0094 85.0598 104.9654 105.1244 101.2029 125.0556 103.2838 89.7231 107.6792 126.744 99.9673 112.8375 105.1869 93.1146 107.0223 113.52 123.9933 98.3704 124.3539 107.2211 104.8223 110.2097 100.521 161.1596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 4 1 10 10 17 4 14 29 26 32 20 29 1 10 4 1 10 10 17 4 14 29 26 32 20 29 1 2 8 13 15 21 25 27 30 31 34 36 37 39 45 2 8 13 15 21 25 27 30 31 34 36 37 39 45 12 6 12 14 20 23 26 29 35 32 35 35 38 41 12 6 12 14 20 23 26 29 35 32 35 35 38 41 4 3 14 1 4 1 2 3 1 1 4 3 4 3 4 3 14 1 4 1 2 3 1 1 4 3 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0488 170.9667 175.5843 169.6414 176.9254 174.0304 177.3489 176.3518 171.7324 169.1975 181.92 174.2319 184.1256 178.3444 188.6197 174.8068 167.7545 190.3286 179.6801 176.5049 172.998 176.7018 170.3841 168.0181 190.4693 168.2842 166.8124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 43 43 45 45 13 13 43 43 5 5 27 27 5 5 8 8 11 11 15 15 21 21 7 8 6 6 6 2 2 11 11 21 21 2 2 11 11 15 15 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 21 37 21 21 21 22 22 22 20 20 20 27 27 27 28 28 28 9 9 9 30 30 30 39 39 39 9 9 30 30 31 31 19 19 19 33 33 33 34 34 34 31 36 37 42 45 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 19 19 19 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 12 12 12 12 41 41 41 41 6 6 6 6 26 26 26 26 12 12 12 12 12 12 9 9 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 32 32 32 22 22 35 35 35 35 35 35 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 44 44 2 3 2 3 42 44 42 44 7 9 7 9 28 34 28 34 3 13 3 13 3 13 29 29 30 31 39 16 30 16 30 16 30 22 37 22 37 22 37 23 23 9 31 39 9 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 39 40 33 34 36 23 23 31 36 44 31 36 44 16 24 25 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 41 41 41 35 35 8.7803 136.9337 -98.509 29.6444 -179.4946 72.2812 73.8425 -34.3817 -90.5994 162.5864 142.3597 35.5455 -115.0323 130.6351 3.8051 -110.5276 83.3956 -154.3503 -146.1135 -23.8595 -53.7787 68.4753 -57.0763 56.4456 122.7596 -30.6767 -130.7443 144.441 35.2868 -87.4306 163.4153 35.4832 -73.671 -147.7604 -40.3452 80.9794 -171.6055 -35.7434 71.6717 -79.2866 35.7319 -92.1778 61.2517 166.2343 156.6038 -49.9667 55.0159 46.5374 173.2201 -61.131 -49.1153 77.5477 33.1005 -92.7958 -15.1914 -104.7773 120.0424 104.7327 15.1467 -120.0336 -42.2187 -159.8028 -166.6359 -43.4853 56.6926 80.8055 -36.1276 -52.0961 -169.6852 49.1431 58.5241 -59.0651 159.7632 -47.3002 -174.2421 60.6135 126.1124 -99.4282 35.7311 11.6892 146.1485 -78.6921 -91.8615 151.6126 25.5514 109.4142 -7.1116 -133.1728 -0.2766 -116.8025 117.1363 164.842 -64.1926 -58.8541 72.1113 49.0246 179.99 -53.7318 59.3074 -152.7112 169.0145 -77.9463 70.0351 49.3914 162.4306 -49.588 0.8364 117.4258 -109.8424 -74.8545 39.5141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00040 0.00040 0.00043 0.00052 0.00056 0.00064 0.00172 0.00179 0.00204 0.00242 0.00257 0.00269 0.00275 0.00315 0.00341 0.00385 0.00411 0.00455 0.00474 0.00510 0.00525 0.00558 0.00612 0.00627 0.00656 0.00679 0.00704 0.00768 0.00801 0.00815 0.00830 0.00894 0.00971 0.00980 0.01015 0.01038 0.01088 0.01112 0.01138 0.01169 0.01216 0.01269 0.01290 0.01311 0.01332 0.01359 0.01412 0.01435 0.01456 0.01502 0.01560 0.01632 0.01660 0.01693 0.01755 0.01780 0.01830 0.01885 0.01926 0.01989 0.02021 0.02042 0.02093 0.02163 0.02248 0.02382 0.02418 0.02442 0.02535 0.02562 0.02660 0.02668 0.02741 0.02794 0.02983 0.03277 0.03640 0.03743 0.03898 0.04235 0.04519 0.04649 0.04910 0.05023 0.05616 0.06014 0.06194 0.06376 0.06935 0.07175 0.07691 0.07763 0.08105 0.08876 0.11556 0.13696 0.18776 0.27795 0.36712 0.36768 0.39555 0.40875 0.41343 0.41978 0.42341 0.42800 0.43101 0.44011 0.44546 0.45185 0.46066 0.46787 0.47117 0.47796 0.47981 0.48212 0.48534 0.48818 0.49103 0.49393 0.49821 0.51323 0.53948 0.53978 0.54009 0.54069 0.54082 0.54197 Angle between quadratic step and forces= 73.75 degrees. 1 2 3 0.00123335 0.00000347 0.00000000 0.00000532 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.26028 1.83555 1.87163 1.87738 3.17479 1.81729 1.81840 1.87411 3.49086 1.83059 3.22812 1.84280 3.58013 1.81810 3.54697 3.58893 1.87005 1.84352 1.84413 3.14176 3.52387 1.83981 1.84347 3.13563 3.61100 3.54267 1.84011 1.84124 3.24558 3.57155 1.81757 1.88405 1.84638 1.84020 3.11862 1.88668 1.87393 3.27682 3.27662 1.81701 1.88668 3.43901 1.84697 1.87226 3.48198 1.86910 1.81820 1.83615 1.84690 3.28635 1.81134 1.89821 1.79393 1.86542 2.02282 1.86775 1.90361 1.78899 1.81181 2.83723 1.85420 1.98812 1.93685 2.04455 2.14442 1.48119 2.08818 1.91809 1.85129 1.83771 1.89867 1.84293 2.86261 1.82298 1.99007 2.01148 2.81787 2.84501 1.83398 1.94201 1.81144 2.85283 1.47622 2.15585 1.89690 2.15071 1.89281 1.85809 1.84860 2.03329 1.84463 2.35630 2.02475 1.48457 1.83199 1.83477 1.76632 2.18263 1.80264 1.56596 1.87936 2.21210 1.74476 1.96939 1.83586 1.62516 1.86789 1.98130 2.16409 1.71689 2.17038 1.87136 1.82949 1.92352 1.75442 2.81277 3.07049 2.98536 2.98393 3.06452 2.96080 3.08793 3.03740 3.09532 3.07792 2.99729 2.95305 3.17510 3.04092 3.21360 3.11270 3.29203 3.05095 2.92787 3.32186 3.13601 3.08059 3.01938 3.08403 2.97376 2.93247 3.32432 2.93711 2.91143 0.15325 2.38994 -1.71931 0.51739 -3.13277 1.26154 1.28879 -0.60007 -1.58126 2.83767 2.48465 0.62039 -2.00769 2.28001 0.06641 -1.92907 1.45553 -2.69392 -2.55016 -0.41643 -0.93862 1.19512 -0.99617 0.98516 2.14256 -0.53541 -2.28192 2.52097 0.61587 -1.52595 2.85213 0.61930 -1.28580 -2.57891 -0.70416 1.41336 -2.99508 -0.62384 1.25091 -1.38381 0.62364 -1.60881 1.06904 2.90134 2.73325 -0.87208 0.96021 0.81223 3.02326 -1.06694 -0.85722 1.35346 0.57771 -1.61959 -0.26514 -1.82871 2.09514 1.82793 0.26436 -2.09498 -0.73686 -2.78908 -2.90834 -0.75896 0.98947 1.41032 -0.63055 -0.90925 -2.96156 0.85771 1.02144 -1.03088 2.78839 -0.82555 -3.04110 1.05791 2.20108 -1.73535 0.62363 0.20401 2.55077 -1.37344 -1.60329 2.64614 0.44596 1.90964 -0.12412 -2.32430 -0.00483 -2.03859 2.04441 2.87704 -1.12037 -1.02720 1.25858 0.85564 3.14142 -0.93780 1.03511 -2.66531 2.94986 -1.36042 1.22234 0.86204 2.83495 -0.86547 0.01460 2.04947 -1.91711 -1.30646 0.68965 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00013 0.00004 0.00000 -0.00007 0.00001 0.00002 0.00005 -0.00039 0.00016 0.00002 -0.00018 0.00474 0.00001 0.00050 -0.00003 -0.00005 -0.00003 -0.00002 0.00081 0.00087 0.00009 0.00001 -0.00008 -0.00158 0.00013 0.00002 0.00000 0.00055 0.00038 0.00003 0.00007 0.00004 -0.00002 0.00045 -0.00007 -0.00009 0.00034 0.00114 0.00002 -0.00005 0.00019 0.00001 -0.00004 -0.00025 0.00002 0.00003 0.00002 0.00003 -0.00015 -0.00108 0.00030 -0.00004 -0.00002 0.00046 -0.00021 -0.00065 -0.00031 0.00066 -0.00404 0.00007 -0.00011 -0.00087 0.00033 0.00050 -0.00000 0.00021 0.00155 0.00002 -0.00006 -0.00041 -0.00007 0.00055 -0.00011 -0.00024 0.00037 0.00117 -0.00059 0.00003 0.00033 -0.00040 -0.00007 0.00091 0.00011 -0.00106 0.00056 -0.00042 -0.00016 0.00016 0.00091 0.00022 0.00042 0.00054 -0.00008 0.00000 -0.00130 -0.00103 0.00113 0.00006 0.00024 -0.00004 -0.00094 -0.00063 -0.00013 0.00001 0.00026 -0.00005 0.00027 -0.00035 0.00050 -0.00102 0.00002 0.00008 0.00001 -0.00039 0.00017 -0.00018 0.00005 -0.00038 -0.00068 0.00034 -0.00014 0.00028 0.00039 -0.00050 -0.00030 -0.00003 0.00023 -0.00014 0.00028 0.00027 -0.00055 0.00003 0.00020 -0.00083 -0.00045 0.00086 0.00009 -0.00018 -0.00041 0.00077 0.00023 0.00004 0.00012 0.00000 0.00127 0.00044 0.00170 -0.00089 -0.00083 0.00020 0.00026 -0.00315 -0.00292 -0.00355 -0.00331 0.00017 -0.00086 0.00042 -0.00061 -0.00226 -0.00071 -0.00172 -0.00017 -0.00219 -0.00064 0.00440 0.00381 -0.00080 -0.00384 -0.00265 -0.00118 -0.00096 -0.00097 -0.00076 -0.00026 -0.00004 -0.00009 -0.00021 0.00064 0.00052 -0.00007 -0.00020 0.00511 0.00460 -0.00222 0.00111 -0.00037 -0.00201 0.00132 -0.00016 -0.00585 -0.00442 -0.00569 0.00072 0.00094 0.00300 0.00315 0.00173 0.00122 0.00079 0.00165 0.00114 0.00071 -0.00136 -0.00128 -0.00454 -0.00370 -0.00429 -0.00552 -0.00574 0.00179 0.00206 0.00207 0.00171 0.00198 0.00198 0.00607 0.00504 0.00524 0.00055 0.00207 0.00042 -0.00011 0.00142 -0.00024 0.00041 0.00046 0.00080 -0.00155 -0.00149 -0.00116 0.00010 0.00015 0.00049 -0.00001 -0.00088 0.00009 -0.00077 -0.00056 -0.00142 0.00017 0.00039 -0.00025 -0.00118 -0.00096 -0.00160 0.00029 0.00051 -0.00014 -0.00033 -0.00027 -0.00042 0.00014 0.00004 0.00072 0.00013 0.00004 0.00000 -0.00007 0.00001 0.00002 0.00005 -0.00039 0.00016 0.00002 -0.00018 0.00474 0.00001 0.00050 -0.00003 -0.00005 -0.00003 -0.00002 0.00081 0.00087 0.00008 0.00001 -0.00008 -0.00158 0.00013 0.00002 0.00000 0.00055 0.00038 0.00003 0.00007 0.00004 -0.00002 0.00045 -0.00007 -0.00009 0.00034 0.00114 0.00002 -0.00005 0.00019 0.00001 -0.00004 -0.00025 0.00002 0.00003 0.00002 0.00003 -0.00015 -0.00108 0.00030 -0.00004 -0.00002 0.00046 -0.00021 -0.00065 -0.00031 0.00065 -0.00404 0.00007 -0.00011 -0.00087 0.00033 0.00050 -0.00000 0.00021 0.00155 0.00002 -0.00006 -0.00041 -0.00007 0.00055 -0.00011 -0.00024 0.00037 0.00117 -0.00059 0.00003 0.00033 -0.00040 -0.00008 0.00091 0.00011 -0.00106 0.00056 -0.00042 -0.00016 0.00016 0.00091 0.00022 0.00042 0.00054 -0.00008 0.00000 -0.00130 -0.00103 0.00113 0.00006 0.00024 -0.00004 -0.00094 -0.00063 -0.00014 0.00001 0.00026 -0.00005 0.00027 -0.00035 0.00050 -0.00102 0.00002 0.00008 0.00001 -0.00039 0.00017 -0.00018 0.00005 -0.00038 -0.00068 0.00034 -0.00014 0.00028 0.00039 -0.00050 -0.00030 -0.00003 0.00023 -0.00014 0.00028 0.00027 -0.00055 0.00003 0.00020 -0.00083 -0.00045 0.00086 0.00009 -0.00018 -0.00040 0.00077 0.00023 0.00004 0.00012 0.00000 0.00127 0.00044 0.00170 -0.00089 -0.00083 0.00020 0.00026 -0.00316 -0.00292 -0.00355 -0.00331 0.00017 -0.00086 0.00042 -0.00061 -0.00226 -0.00071 -0.00172 -0.00017 -0.00219 -0.00064 0.00440 0.00381 -0.00079 -0.00384 -0.00265 -0.00118 -0.00096 -0.00097 -0.00076 -0.00026 -0.00004 -0.00008 -0.00021 0.00064 0.00052 -0.00007 -0.00020 0.00511 0.00460 -0.00222 0.00111 -0.00037 -0.00201 0.00132 -0.00016 -0.00585 -0.00442 -0.00569 0.00072 0.00094 0.00300 0.00315 0.00173 0.00122 0.00079 0.00165 0.00114 0.00071 -0.00136 -0.00128 -0.00454 -0.00370 -0.00429 -0.00552 -0.00574 0.00179 0.00206 0.00207 0.00171 0.00198 0.00198 0.00607 0.00504 0.00524 0.00055 0.00208 0.00042 -0.00011 0.00142 -0.00024 0.00041 0.00047 0.00080 -0.00155 -0.00149 -0.00116 0.00010 0.00015 0.00049 -0.00001 -0.00088 0.00009 -0.00077 -0.00056 -0.00142 0.00017 0.00039 -0.00025 -0.00118 -0.00096 -0.00160 0.00029 0.00051 -0.00014 -0.00033 -0.00027 -0.00042 0.00014 0.00004 3.26100 1.83568 1.87167 1.87738 3.17472 1.81731 1.81842 1.87417 3.49048 1.83075 3.22814 1.84262 3.58487 1.81811 3.54747 3.58890 1.87000 1.84349 1.84410 3.14257 3.52474 1.83990 1.84348 3.13555 3.60943 3.54281 1.84013 1.84124 3.24613 3.57193 1.81760 1.88411 1.84642 1.84018 3.11908 1.88661 1.87384 3.27715 3.27775 1.81703 1.88663 3.43920 1.84698 1.87222 3.48173 1.86912 1.81822 1.83617 1.84693 3.28619 1.81026 1.89851 1.79389 1.86540 2.02328 1.86754 1.90297 1.78868 1.81247 2.83320 1.85427 1.98801 1.93599 2.04488 2.14492 1.48119 2.08839 1.91964 1.85131 1.83765 1.89826 1.84286 2.86316 1.82287 1.98983 2.01185 2.81904 2.84442 1.83401 1.94234 1.81104 2.85275 1.47712 2.15596 1.89584 2.15127 1.89239 1.85793 1.84875 2.03420 1.84484 2.35672 2.02529 1.48449 1.83199 1.83347 1.76530 2.18377 1.80270 1.56621 1.87932 2.21116 1.74412 1.96925 1.83587 1.62542 1.86785 1.98156 2.16374 1.71738 2.16936 1.87138 1.82958 1.92353 1.75403 2.81294 3.07031 2.98541 2.98355 3.06384 2.96114 3.08779 3.03769 3.09571 3.07742 2.99699 2.95302 3.17533 3.04078 3.21388 3.11297 3.29149 3.05099 2.92807 3.32103 3.13555 3.08145 3.01947 3.08384 2.97336 2.93324 3.32455 2.93715 2.91155 0.15325 2.39121 -1.71887 0.51909 -3.13366 1.26072 1.28900 -0.59981 -1.58441 2.83475 2.48110 0.61708 -2.00753 2.27915 0.06683 -1.92968 1.45327 -2.69463 -2.55189 -0.41660 -0.94081 1.19448 -0.99177 0.98897 2.14176 -0.53925 -2.28457 2.51979 0.61491 -1.52692 2.85138 0.61904 -1.28584 -2.57899 -0.70437 1.41400 -2.99456 -0.62391 1.25071 -1.37871 0.62823 -1.61103 1.07016 2.90097 2.73124 -0.87076 0.96005 0.80638 3.01884 -1.07262 -0.85651 1.35440 0.58071 -1.61644 -0.26341 -1.82748 2.09593 1.82958 0.26550 -2.09428 -0.73822 -2.79037 -2.91288 -0.76266 0.98518 1.40480 -0.63628 -0.90746 -2.95951 0.85978 1.02315 -1.02890 2.79038 -0.81947 -3.03605 1.06315 2.20163 -1.73327 0.62405 0.20391 2.55219 -1.37367 -1.60288 2.64661 0.44676 1.90809 -0.12561 -2.32546 -0.00473 -2.03843 2.04490 2.87702 -1.12125 -1.02710 1.25781 0.85509 3.14000 -0.93763 1.03550 -2.66557 2.94868 -1.36138 1.22074 0.86233 2.83546 -0.86561 0.01427 2.04920 -1.91753 -1.30631 0.68969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.005711 0.001233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.669934e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1458.5981900846 45 45 45 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) -0.0494001238 0.000000 3.503313 0.000000 3.145211 2.312038 0.000000 4.216937 7.164448 6.912309 0.000000 4.916220 8.019178 7.608553 0.962254 0.000000 2.952677 6.017528 6.095182 2.686056 3.206253 0.000000 2.252271 5.530951 5.371087 3.130024 3.622533 0.968709 0.000000 3.654680 6.749992 6.587687 0.991738 1.569615 1.708246 2.222107 0.000000 2.779041 5.409546 5.813278 3.010103 3.723542 0.975169 1.516024 2.159698 0.000000 4.177576 0.993467 3.267399 7.529533 8.429603 6.399058 6.037053 7.131907 5.677281 0.000000 4.978909 1.564339 3.657144 8.476332 9.369104 7.255662 6.857713 8.057644 6.544578 0.962099 0.000000 2.704511 1.680028 0.961671 6.718652 7.457633 5.590193 4.893134 6.286294 5.233239 2.671687 3.115944 0.000000 1.725265 2.221141 1.559160 5.810502 6.529379 4.635694 3.918718 5.339166 4.341706 3.126606 3.752624 0.989588 0.000000 4.365500 3.361686 5.348576 6.645583 7.562516 5.195872 5.223114 6.121857 4.274236 2.836390 3.429744 4.543634 4.384054 0.000000 4.132874 2.453896 4.574435 6.923013 7.843733 5.520588 5.386944 6.422810 4.659794 1.876975 2.469094 3.783583 3.791259 0.975550 0.000000 5.056231 3.855058 5.902747 6.933546 7.872630 5.780901 5.903257 6.517175 4.823529 3.168675 3.724047 5.180455 5.073234 0.975871 1.551197 0.000000 6.604605 6.691884 8.152106 6.071228 6.912335 6.166299 6.724217 6.071852 5.318207 6.194445 6.934532 7.666985 7.284252 4.319570 4.962800 3.664549 0.000000 6.271028 6.755765 8.151959 5.545114 6.357958 5.471946 6.108228 5.458744 4.644227 6.337726 7.115420 7.609673 7.128573 4.194084 4.943291 3.708858 0.973587 0.000000 6.493070 6.778090 8.015563 5.609853 6.432173 6.104757 6.650535 5.756818 5.329208 6.368308 7.161720 7.629732 7.219141 4.815482 5.347548 4.220880 0.975523 1.540613 0.000000 5.006192 3.341474 4.763239 6.785353 7.724816 6.607661 6.547727 6.726124 5.811780 2.852555 3.511722 4.526053 4.632843 3.510388 3.139925 3.136230 4.344507 4.821275 4.246176 0.000000 4.636471 2.438144 4.081622 7.028030 7.964762 6.531168 6.357222 6.854520 5.748580 1.899181 2.552585 3.772177 4.005244 3.151051 2.547926 2.981059 4.985039 5.348836 4.992201 0.973745 0.000000 5.465059 3.834893 5.524242 7.033881 7.988934 6.740615 6.788127 6.935611 5.869272 3.170569 3.769509 5.163437 5.225431 3.131178 2.964084 2.526595 3.692390 4.228276 3.762501 0.974342 1.546340 0.000000 6.273112 5.014161 6.944042 7.389817 8.334288 6.853948 7.103482 7.200499 5.897490 4.247688 4.766795 6.397127 6.330011 2.815746 3.182007 1.864753 2.655393 3.168213 3.191649 2.837583 3.201546 1.889985 0.000000 7.204163 5.718435 7.736822 8.295080 9.231436 7.752673 8.022489 8.114373 6.788943 4.870865 5.250445 7.189628 7.188708 3.501291 3.856548 2.526531 3.095665 3.690503 3.711599 3.521057 3.873365 2.547409 0.961816 0.000000 6.302353 5.581012 7.336639 6.831858 7.751869 6.509515 6.876686 6.705892 5.571506 4.923763 5.550209 6.809447 6.610846 3.235399 3.755429 2.379599 1.659304 2.239746 2.255188 3.251224 3.771442 2.399736 0.996995 1.569245 0.000000 5.783145 7.749880 8.215652 2.819768 3.379484 4.258951 5.002976 3.221881 3.974012 7.758128 8.699636 7.907101 7.152315 6.267079 6.790626 6.178286 3.946196 3.456362 3.417248 6.255347 6.790231 6.175801 6.030982 6.775604 5.206629 0.000000 5.178006 7.496773 7.724960 1.847285 2.427183 3.597374 4.289716 2.338403 3.481615 7.628379 8.585097 7.454744 6.640858 6.333128 6.776888 6.380513 4.645581 4.133484 4.128754 6.357188 6.800758 6.402981 6.455650 7.272825 5.721957 0.977064 0.000000 5.643780 7.510015 8.185084 3.172337 3.795303 3.942479 4.759717 3.283233 3.533693 7.459059 8.378797 7.768958 7.016672 5.676354 6.298448 5.603788 3.501577 2.827195 3.202767 6.148863 6.619825 5.957772 5.576616 6.302227 4.749713 0.973790 1.557171 0.000000 2.963913 4.267830 5.277745 4.010748 4.918383 2.839950 3.096294 3.494490 1.894524 4.272134 5.165162 4.643163 3.980529 2.655617 3.092772 3.038822 3.881120 3.410876 3.994625 4.093372 4.082893 4.028675 4.032611 4.944132 3.795777 3.985054 3.837527 3.484354 0.000000 3.315744 3.768404 5.174521 5.004485 5.912337 3.643392 3.786973 4.470418 2.694666 3.609797 4.437835 4.442931 3.945411 1.662547 2.181824 2.142094 3.883424 3.520782 4.176444 3.742876 3.601871 3.561320 3.439735 4.312953 3.408530 4.817997 4.771128 4.256190 0.998388 0.000000 3.048519 4.154637 5.052815 3.825989 4.781934 3.325279 3.534546 3.538006 2.494044 4.152911 5.094662 4.557440 3.948538 2.996095 3.274238 3.170306 3.564105 3.285763 3.475138 3.429714 3.578497 3.474185 3.787384 4.738843 3.507706 3.657677 3.536984 3.355791 0.991642 1.578436 0.000000 6.203464 7.022694 7.736968 4.609227 5.351159 5.870089 6.362396 5.045532 5.300210 6.835632 7.710623 7.539659 7.049801 5.823872 6.175829 5.416090 2.822072 3.064569 1.874702 4.564023 5.359498 4.469204 4.613533 5.261693 3.836206 2.633823 3.191469 2.983987 4.343707 4.839113 3.578366 0.000000 6.980408 7.756852 8.363857 5.141065 5.788001 6.681056 7.164077 5.703555 6.173206 7.574089 8.428782 8.247350 7.786404 6.721515 7.032670 6.271498 3.525112 3.864424 2.551414 5.135360 5.991244 5.085623 5.313301 5.879118 4.550285 3.167976 3.727316 3.679607 5.285162 5.782535 4.489315 0.961521 0.000000 5.999288 7.296888 7.896158 3.836842 4.525903 5.245052 5.826848 4.303165 4.769391 7.192949 8.106494 7.664648 7.062906 5.989446 6.412544 5.701477 3.137999 3.069459 2.317630 5.198545 5.898204 5.119064 5.149176 5.846736 4.327992 1.650304 2.262090 2.130945 4.137800 4.789734 3.493666 0.998385 1.582516 0.000000 3.775134 4.373493 4.976711 4.160657 5.086316 4.594021 4.702843 4.257710 3.952873 4.372904 5.300514 4.774063 4.332768 4.081328 4.098776 3.991815 3.743761 3.850431 3.281071 2.697693 3.170912 3.032816 3.966943 4.875403 3.692627 3.836742 3.766816 3.925548 2.723279 3.109659 1.733911 2.772239 3.488147 3.033695 0.000000 4.654079 5.285119 5.924571 4.232696 5.118627 5.050097 5.305561 4.487518 4.425050 5.195385 6.097726 5.747197 5.305342 4.655534 4.796642 4.408427 3.264467 3.463934 2.606411 3.134794 3.804967 3.307037 4.013506 4.848782 3.544535 3.336116 3.456936 3.533167 3.253444 3.687844 2.297213 1.819848 2.515948 2.222067 0.977376 0.000000 4.088288 3.832696 4.702134 5.125500 6.053996 5.314431 5.338501 5.163685 4.603661 3.698162 4.574331 4.502238 4.259252 3.760874 3.631031 3.570908 3.836221 4.117242 3.485176 1.717488 2.260811 2.167198 3.439805 4.312826 3.380630 4.722065 4.727936 4.738857 3.116300 3.197479 2.210907 3.296161 3.947607 3.765372 0.990756 1.582345 0.000000 5.471955 6.825196 7.946087 4.388614 5.118009 3.930813 4.710370 4.091845 3.213754 6.625404 7.462768 7.343904 6.673219 4.331293 5.129440 4.267141 2.850751 1.910861 3.111698 5.724696 6.046612 5.324318 4.508208 5.173742 3.774326 2.836033 3.243729 1.901241 2.707410 3.147278 2.988085 3.868293 4.736846 3.388582 4.148431 4.000070 4.698237 0.000000 4.543186 5.895759 7.001019 4.111019 4.926470 3.299622 3.964998 3.691741 2.455652 5.749809 6.600125 6.375802 5.704912 3.554382 4.294178 3.637361 3.077704 2.275949 3.318935 5.103275 5.314720 4.787553 4.186091 4.959229 3.610921 3.136360 3.310005 2.327714 1.734016 2.215174 2.158314 3.971303 4.906838 3.575456 3.570067 3.643154 4.086894 0.989086 0.000000 5.925318 7.339616 8.510765 4.907626 5.547498 4.103849 4.924853 4.491786 3.458685 7.135401 7.927817 7.844469 7.158087 4.646380 5.513478 4.658358 3.548453 2.579165 3.945324 6.496322 6.741037 6.049359 5.065909 5.654077 4.389006 3.539836 3.895549 2.567181 3.238242 3.576533 3.727136 4.800666 5.643747 4.284039 5.040777 4.948657 5.561808 0.962148 1.570831 0.000000 2.713648 5.035489 4.375711 2.896097 3.573509 3.724916 3.483828 3.050231 3.680093 5.555115 6.456304 4.434644 3.699713 5.772135 5.641697 6.085879 6.214149 6.033500 5.712088 4.953468 5.052928 5.543149 6.584382 7.530418 6.348221 4.489703 3.808061 4.814832 3.762222 4.474641 3.192824 4.677825 5.199314 4.463156 2.785493 3.336721 3.461592 5.514901 4.854930 6.241979 0.000000 3.168744 5.819861 5.266931 1.965126 2.615904 3.317756 3.263981 2.277578 3.408495 6.291097 7.217366 5.252653 4.440262 6.130533 6.141305 6.429937 6.152743 5.868897 5.623160 5.578244 5.754010 6.059140 6.888938 7.832694 6.525587 3.838680 3.048350 4.230910 3.817498 4.671579 3.331730 4.496393 5.004052 4.088630 3.124711 3.475026 3.966827 5.160261 4.612460 5.853419 0.971649 0.000000 0.971333 3.349413 3.628088 4.124829 4.926687 2.687378 2.249722 3.521594 2.211222 3.821011 4.679722 3.033995 2.172210 3.507614 3.411687 4.183529 5.743227 5.384868 5.712538 4.495124 4.175249 4.814262 5.428094 6.356981 5.430942 5.254233 4.770541 4.998295 2.029842 2.351900 2.237846 5.631355 6.473291 5.442522 3.285475 4.138536 3.590098 4.620606 3.663690 5.072503 2.954738 3.311013 0.000000 2.987655 4.703503 4.427941 3.215197 4.021131 4.018854 3.911189 3.402614 3.741900 5.075740 5.999889 4.429043 3.799449 5.219503 5.110590 5.407570 5.391169 5.310429 4.866705 4.097924 4.313357 4.661641 5.727797 6.659721 5.482936 4.132996 3.633438 4.433588 3.357795 4.001791 2.597834 3.882045 4.432380 3.812818 1.842583 2.405772 2.533382 5.055216 4.415719 5.862997 0.977335 1.544395 2.959475 0.000000 0.990423 3.953307 3.353630 3.604757 4.304457 3.038468 2.461152 3.240628 2.945757 4.603225 5.457748 3.157621 2.248672 4.862279 4.653694 5.417591 6.471424 6.186426 6.216170 4.910941 4.697549 5.448081 6.383085 7.336121 6.318946 5.292589 4.633011 5.311946 3.141029 3.675107 2.954797 5.659928 6.361564 5.446228 3.307829 4.130939 3.754808 5.461477 4.605389 6.025642 1.739060 2.266254 1.533034 2.144811 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1429,-2.8299,.3861;-3.9618,-.8156,-.1335;-3.8437,-2.8501,-1.2256;3.0003,-2.4955,-.3239;3.708,-3.1471,-.3466;1.4192,-2.6466,1.8422;.6812,-3.2411,1.6415;2.5042,-2.6385,.5228;.9987,-1.7676,1.8031;-4.0359,.1622,.0254;-4.972,.3439,.1528;-3.7182,-2.4632,-.3542;-2.8009,-2.7084,-.0752;-2.1015,1.1747,1.836;-2.8521,.8131,1.3285;-1.9257,2.0517,1.4458;1.2978,3.3053,.2348;1.6817,2.7425,.9303;1.6585,2.9447,-.5968;-2.2352,1.6138,-1.6443;-2.9546,1.1335,-1.1971;-2.0302,2.3654,-1.0591;-1.3521,3.4396,.3403;-1.6036,4.3591,.4682;-.3562,3.4225,.2969;3.7152,.232,-.298;3.5314,-.7263,-.3469;3.3943,.5213,.5746;.0522,-.242,1.1981;-.7489,.2631,1.5141;.1066,-.0538,.226;2.3182,1.7788,-1.9083;2.7686,2.0508,-2.713;2.9399,1.1875,-1.3978;.0671,.2167,-1.4862;.7883,.7998,-1.7948;-.7843,.6949,-1.6539;2.229,1.1992,1.9153;1.4141,.6527,1.7911;2.4315,1.1991,2.8559;.4867,-2.5231,-1.762;1.4115,-2.6039,-1.4753;-.9425,-1.9567,.7613;.343,-1.5631,-1.8752;-.5853,-2.85,-.4322; 0.3122313 0.2678930 0.1923222 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= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17042511674 -1147.17042512 1 1.143479657512e+03 -5.630406366736e+03 1.881207494147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13768 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.56% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.83D+01 1.04D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 3.20D+00 1.86D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.56D-02 1.46D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.80D-05 1.07D-03. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.16D-07 2.58D-05. 85 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.95D-11 5.04D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.20D-14 1.45D-08. 2 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.34D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 766 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.538 -1.795 136.981 -0.236 0.400 123.146 163.006 -2.051 159.171 -0.674 0.725 153.568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15833.700S Thu Jul 18 09:27:33 2024 -19.15154 -19.14584 -19.14289 -19.14234 -19.14013 -19.13596 -19.13410 -19.13057 -19.12335 -19.12331 -19.12281 -19.12250 -19.11975 -19.11444 -19.11069 -1.04590 -1.03953 -1.03647 -1.03476 -1.03087 -1.02838 -1.02207 -1.01985 -1.01418 -1.01016 -1.00850 -1.00510 -1.00146 -0.99902 -0.99216 -0.56796 -0.56245 -0.56049 -0.55770 -0.55456 -0.54680 -0.54308 -0.54138 -0.53852 -0.53581 -0.53488 -0.53408 -0.52955 -0.52656 -0.52267 -0.45656 -0.45202 -0.44894 -0.44084 -0.43268 -0.42077 -0.41557 -0.40803 -0.40436 -0.39689 -0.39529 -0.38746 -0.38166 -0.37788 -0.36162 -0.34779 -0.34230 -0.34088 -0.33997 -0.33886 -0.33790 -0.33527 -0.33012 -0.32913 -0.32251 -0.32185 -0.31907 -0.31732 -0.31054 -0.30748 -0.01526 0.00722 0.01472 0.02190 0.03023 0.04175 0.05280 0.06631 0.07541 0.08281 0.08599 0.08869 0.09694 0.09900 0.10578 0.11227 0.12018 0.12398 0.12599 0.12993 0.13899 0.13975 0.14832 0.15190 0.15533 0.15944 0.16601 0.16872 0.17431 0.17687 0.17912 0.18121 0.18601 0.19005 0.19150 0.19535 0.20510 0.20918 0.21238 0.21443 0.22112 0.22473 0.22768 0.23166 0.23230 0.23408 0.23594 0.24182 0.24359 0.25041 0.25280 0.25762 0.26166 0.26287 0.26415 0.26647 0.26863 0.27305 0.27683 0.27791 0.28118 0.28210 0.28797 0.29201 0.29641 0.29802 0.29994 0.30529 0.30844 0.31407 0.32577 0.33358 0.34370 0.35746 0.36150 0.36633 0.38043 0.40072 0.42058 0.42894 0.43594 0.43622 0.44464 0.45165 0.47041 0.48104 0.48454 0.49286 0.50870 0.51060 0.51087 0.51593 0.52735 0.53178 0.53999 0.54341 0.54491 0.56074 0.56471 0.57591 0.58058 0.59112 0.59563 0.60110 0.60730 0.61218 0.61479 0.62250 0.63148 0.63695 0.64189 0.65270 0.65546 0.66151 0.67493 0.67678 0.68190 0.70230 0.71122 0.75727 0.92469 0.93511 0.94848 0.95182 0.95411 0.95806 0.96261 0.97262 0.98016 0.99324 0.99584 1.00012 1.00316 1.01395 1.01975 1.03174 1.03489 1.03622 1.04340 1.04817 1.05064 1.05465 1.05739 1.06117 1.06501 1.06942 1.07480 1.07707 1.08345 1.08623 1.09033 1.09713 1.10031 1.10626 1.11624 1.12140 1.12669 1.13549 1.14352 1.14644 1.15456 1.16337 1.17016 1.19043 1.21676 1.22999 1.24615 1.25625 1.27075 1.27596 1.28109 1.28434 1.29965 1.30295 1.30631 1.31052 1.31981 1.32656 1.33286 1.33772 1.34247 1.34450 1.35126 1.35957 1.36665 1.37599 1.37903 1.39014 1.39550 1.40141 1.42316 1.43148 1.43767 1.44196 1.46391 1.46479 1.47052 1.47695 1.48474 1.49900 1.50486 1.51252 1.52558 1.53124 1.53798 1.54504 1.55689 1.57041 1.57418 1.58884 1.59371 1.60482 1.61652 1.62358 1.62595 1.63489 1.64587 1.65344 1.66913 1.67915 1.68668 1.70582 1.71829 1.72220 1.72824 1.73002 1.73567 1.74964 1.76216 1.76413 1.77416 1.78126 1.79375 1.80634 1.81921 1.82569 1.83709 1.84482 1.85388 1.89959 2.01170 2.01402 2.01746 2.03096 2.04018 2.04188 2.06304 2.15805 2.17149 2.18108 2.22502 2.23204 2.24109 2.25351 2.27651 2.28630 2.29843 2.31270 2.32595 2.32982 2.34149 2.34904 2.35885 2.36299 2.38681 2.40660 2.41306 2.42531 2.46548 2.49144 2.49995 2.50332 2.51394 2.52540 2.53325 2.54454 2.60182 2.63312 2.63958 2.64496 2.66208 2.67365 2.68989 2.69936 2.71088 2.71507 2.73454 2.73719 2.74939 2.75997 2.77010 2.78547 2.79750 2.81785 2.82302 2.84675 2.85478 2.88745 2.92402 2.94150 3.05417 3.06122 3.07302 3.07637 3.07936 3.08592 3.09789 3.10266 3.10637 3.11154 3.11436 3.11843 3.12507 3.12614 3.13014 3.13505 3.14088 3.14360 3.14653 3.15135 3.15931 3.16742 3.17370 3.17852 3.18162 3.18583 3.19377 3.20113 3.21221 3.22109 3.29236 3.29454 3.29923 3.30232 3.30735 3.31047 3.31473 3.32607 3.33163 3.33631 3.34973 3.36050 3.37101 3.37497 3.40094 3.65893 3.68116 3.68398 3.69615 3.70867 3.71294 3.71855 3.72940 3.73456 3.73886 3.74577 3.75354 3.76337 3.78444 3.82287 3.89044 3.89581 3.90044 3.90389 3.90867 3.91948 3.92201 3.92896 3.93088 3.93430 3.94211 3.94950 3.96646 3.97098 4.00084 4.98062 4.99401 4.99850 5.00100 5.00561 5.01294 5.01833 5.02336 5.02680 5.03370 5.06015 5.06379 5.11117 5.13502 5.21842 5.37424 5.38065 5.39142 5.39591 5.41506 5.42039 5.43415 5.43680 5.45124 5.45458 5.47586 5.49967 5.52652 5.53399 5.54862 5.62626 5.64792 5.65333 5.66164 5.66523 5.66811 5.67128 5.68534 5.69391 5.70534 5.73027 5.73997 5.74740 5.75811 5.76923 49.86519 49.87646 49.89162 49.89603 49.90718 49.91378 49.91815 49.91960 49.93430 49.93693 49.94508 49.95173 49.95648 49.96625 49.98791 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 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 -0.728183 0.448107 0.269709 -0.747521 0.298779 -0.601420 0.300843 0.414346 0.310944 -0.769825 0.290618 -0.695192 0.433582 -0.660887 0.352530 0.337812 -0.630968 0.341308 0.344208 -0.635412 0.346906 0.326776 -0.750782 0.305921 0.404212 -0.642689 0.372245 0.333751 -0.893364 0.481213 0.422758 -0.757887 0.312599 0.385527 -0.861149 0.414845 0.443981 -0.728731 0.372967 0.302753 -0.653865 0.334516 0.308593 0.343037 0.402489 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.017101 -0.034396 0.010366 -0.031099 0.008099 0.029455 0.054548 0.038270 -0.040649 0.063308 0.010607 -0.059761 -0.002323 -0.053011 0.023687 0.00000 1.14011305e-01 5.48637087e-01 4.25293038e-02 1.43537520e+02 -1.79537121e+00 1.36980963e+02 -2.35559965e-01 3.99741175e-01 1.23146019e+02 -3.4562 -0.0007 -0.0005 -0.0002 1.3318 2.5398 34.1746 45.6815 54.8162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1736 45.6813 54.8161 59.3223 62.5998 64.0495 67.0697 70.8816 77.1716 80.3152 83.2448 84.3378 88.0370 96.5580 103.1182 109.7327 138.9852 157.8575 163.5273 174.8948 177.1676 180.6183 181.2182 188.3815 197.3617 200.6804 210.0155 231.7691 233.7680 245.7242 254.0297 269.2433 270.4176 278.7371 295.8846 304.6245 312.6025 318.2953 321.6589 324.3542 331.6561 333.7492 334.9172 344.7794 353.2403 404.9505 448.1312 458.9752 473.9290 495.3480 499.3900 509.2284 513.6736 536.3609 545.6406 576.4255 581.9174 588.1020 608.6679 640.8232 653.1780 676.0349 679.7670 689.8256 713.3237 717.6704 726.0031 751.1331 754.5426 782.4751 791.4820 826.1471 834.3555 851.9190 879.4528 912.5806 954.3643 960.8526 979.4534 1024.4276 1032.6963 1044.3790 1064.5967 1150.2315 1644.8398 1652.9272 1654.3923 1660.5919 1665.3680 1671.9179 1694.3717 1697.8991 1704.4425 1706.3114 1713.2220 1722.3281 1725.9944 1734.5434 1744.2738 3140.5522 3162.5605 3196.0805 3228.9472 3251.3961 3282.6965 3315.0684 3335.7238 3360.7721 3398.3747 3552.7586 3577.9522 3587.5745 3595.3334 3617.9423 3620.7813 3627.8321 3629.7055 3644.4541 3678.7643 3683.8382 3701.3923 3703.0850 3772.5073 3873.7884 3875.5749 3876.5892 3879.0211 3880.1202 3883.9742 4.8533 5.9893 6.1323 5.8740 5.9570 5.7320 6.6462 6.0690 6.2895 6.5456 6.5130 6.4490 6.3033 6.8732 6.4613 6.0687 6.3707 6.1487 4.9676 5.5110 5.0738 5.3616 5.0231 5.5485 5.3563 5.7120 5.6305 4.8847 4.9383 5.3851 3.1384 3.7799 1.7178 5.0925 4.4450 1.4962 1.5348 3.2595 3.1573 4.0602 1.5610 1.2873 1.7496 1.5195 3.2184 1.1500 1.0572 1.0593 1.0440 1.0534 1.0542 1.0463 1.0722 1.0417 1.0396 1.0602 1.0402 1.0285 1.0442 1.0506 1.0448 1.0537 1.0568 1.0441 1.0467 1.0644 1.0499 1.0621 1.0692 1.0740 1.0651 1.0597 1.0692 1.0538 1.0545 1.0542 1.0501 1.0459 1.0502 1.0430 1.0397 1.0436 1.0458 1.0420 1.0730 1.0713 1.0719 1.0746 1.0744 1.0719 1.0734 1.0706 1.0669 1.0693 1.0703 1.0690 1.0701 1.0650 1.0628 1.0673 1.0707 1.0685 1.0688 1.0646 1.0661 1.0656 1.0694 1.0645 1.0621 1.0677 1.0544 1.0477 1.0544 1.0793 1.0544 1.0550 1.0541 1.0787 1.0765 1.0830 1.0719 1.0638 1.0689 1.0665 1.0660 1.0669 1.0659 1.0666 1.0662 0.0033 0.0074 0.0109 0.0122 0.0138 0.0139 0.0176 0.0180 0.0221 0.0249 0.0266 0.0270 0.0288 0.0378 0.0405 0.0431 0.0725 0.0903 0.0783 0.0993 0.0938 0.1031 0.0972 0.1160 0.1229 0.1355 0.1463 0.1546 0.1590 0.1916 0.1193 0.1614 0.0740 0.2331 0.2293 0.0818 0.0884 0.1946 0.1925 0.2517 0.1012 0.0845 0.1156 0.1064 0.2366 0.1111 0.1251 0.1315 0.1382 0.1523 0.1549 0.1599 0.1667 0.1766 0.1824 0.2076 0.2075 0.2096 0.2279 0.2542 0.2626 0.2837 0.2877 0.2927 0.3138 0.3230 0.3260 0.3531 0.3586 0.3874 0.3931 0.4261 0.4385 0.4506 0.4805 0.5172 0.5635 0.5689 0.5936 0.6449 0.6533 0.6707 0.6983 0.8122 1.7104 1.7246 1.7286 1.7460 1.7557 1.7653 1.8156 1.8184 1.8261 1.8343 1.8508 1.8683 1.8782 1.8879 1.9052 6.2025 6.3094 6.4307 6.5652 6.6309 6.7689 6.8996 7.0110 7.0840 7.2267 7.9400 7.9526 7.9449 8.0307 8.3238 8.1443 8.1810 8.1825 8.4413 8.5839 8.6594 8.6527 8.5948 8.9631 9.4292 9.4339 9.4467 9.4499 9.4608 9.4767 2.1249 1.5999 0.1119 1.1909 0.4403 0.2528 0.0525 0.2299 0.8604 0.4156 1.4511 2.6588 0.4107 3.7737 2.0939 3.6245 3.0767 11.7208 0.4648 1.6956 1.5302 3.0207 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF15/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 15-agua/ CONF15 gas Redundant internal coordinates found in file. 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4.770541 4.998295 2.029842 2.351900 2.237846 5.631355 6.473291 5.442522 3.285475 4.138536 3.590098 4.620606 3.663690 5.072503 2.954738 3.311013 0.000000 2.987655 4.703503 4.427941 3.215197 4.021131 4.018854 3.911189 3.402614 3.741900 5.075740 5.999889 4.429043 3.799449 5.219503 5.110590 5.407570 5.391169 5.310429 4.866705 4.097924 4.313357 4.661641 5.727797 6.659721 5.482936 4.132996 3.633438 4.433588 3.357795 4.001791 2.597834 3.882045 4.432380 3.812818 1.842583 2.405772 2.533382 5.055216 4.415719 5.862997 0.977335 1.544395 2.959475 0.000000 0.990423 3.953307 3.353630 3.604757 4.304457 3.038468 2.461152 3.240628 2.945757 4.603225 5.457748 3.157621 2.248672 4.862279 4.653694 5.417591 6.471424 6.186426 6.216170 4.910941 4.697549 5.448081 6.383085 7.336121 6.318946 5.292589 4.633011 5.311946 3.141029 3.675107 2.954797 5.659928 6.361564 5.446228 3.307829 4.130939 3.754808 5.461477 4.605389 6.025642 1.739060 2.266254 1.533034 2.144811 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1429,-2.8299,.3861;-3.9618,-.8156,-.1335;-3.8437,-2.8501,-1.2256;3.0003,-2.4955,-.3239;3.708,-3.1471,-.3466;1.4192,-2.6466,1.8422;.6812,-3.2411,1.6415;2.5042,-2.6385,.5228;.9987,-1.7676,1.8031;-4.0359,.1622,.0254;-4.972,.3439,.1528;-3.7182,-2.4632,-.3542;-2.8009,-2.7084,-.0752;-2.1015,1.1747,1.836;-2.8521,.8131,1.3285;-1.9257,2.0517,1.4458;1.2978,3.3053,.2348;1.6817,2.7425,.9303;1.6585,2.9447,-.5968;-2.2352,1.6138,-1.6443;-2.9546,1.1335,-1.1971;-2.0302,2.3654,-1.0591;-1.3521,3.4396,.3403;-1.6036,4.3591,.4682;-.3562,3.4225,.2969;3.7152,.232,-.298;3.5314,-.7263,-.3469;3.3943,.5213,.5746;.0522,-.242,1.1981;-.7489,.2631,1.5141;.1066,-.0538,.226;2.3182,1.7788,-1.9083;2.7686,2.0508,-2.713;2.9399,1.1875,-1.3978;.0671,.2167,-1.4862;.7883,.7998,-1.7948;-.7843,.6949,-1.6539;2.229,1.1992,1.9153;1.4141,.6527,1.7911;2.4315,1.1991,2.8559;.4867,-2.5231,-1.762;1.4115,-2.6039,-1.4753;-.9425,-1.9567,.7613;.343,-1.5631,-1.8752;-.5853,-2.85,-.4322; 0.3122313 0.2678930 0.1923222 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= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17042511678 -1147.17042512 1 1.143479672851e+03 -5.630406370044e+03 1.881207482115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT144S Thu Jul 18 09:27:42 2024 -19.15154 -19.14584 -19.14289 -19.14234 -19.14013 -19.13596 -19.13410 -19.13057 -19.12335 -19.12331 -19.12281 -19.12250 -19.11974 -19.11444 -19.11069 -1.04590 -1.03953 -1.03647 -1.03476 -1.03088 -1.02838 -1.02207 -1.01985 -1.01418 -1.01016 -1.00850 -1.00510 -1.00146 -0.99902 -0.99216 -0.56796 -0.56245 -0.56049 -0.55770 -0.55456 -0.54680 -0.54308 -0.54138 -0.53852 -0.53581 -0.53488 -0.53408 -0.52955 -0.52656 -0.52267 -0.45656 -0.45202 -0.44894 -0.44084 -0.43268 -0.42077 -0.41557 -0.40803 -0.40436 -0.39689 -0.39529 -0.38746 -0.38166 -0.37788 -0.36162 -0.34779 -0.34230 -0.34088 -0.33997 -0.33886 -0.33790 -0.33527 -0.33012 -0.32913 -0.32251 -0.32185 -0.31907 -0.31732 -0.31054 -0.30748 -0.01526 0.00722 0.01472 0.02190 0.03023 0.04175 0.05280 0.06631 0.07541 0.08281 0.08599 0.08869 0.09694 0.09900 0.10578 0.11227 0.12018 0.12398 0.12599 0.12993 0.13899 0.13975 0.14832 0.15190 0.15533 0.15944 0.16601 0.16872 0.17431 0.17687 0.17912 0.18121 0.18601 0.19005 0.19150 0.19535 0.20510 0.20918 0.21238 0.21443 0.22112 0.22473 0.22768 0.23166 0.23230 0.23408 0.23594 0.24182 0.24359 0.25041 0.25280 0.25762 0.26166 0.26287 0.26415 0.26647 0.26863 0.27305 0.27683 0.27791 0.28118 0.28210 0.28797 0.29201 0.29641 0.29802 0.29994 0.30529 0.30844 0.31407 0.32577 0.33358 0.34370 0.35746 0.36150 0.36633 0.38043 0.40072 0.42058 0.42894 0.43594 0.43622 0.44464 0.45165 0.47041 0.48104 0.48454 0.49286 0.50870 0.51060 0.51087 0.51593 0.52735 0.53178 0.53999 0.54341 0.54491 0.56074 0.56471 0.57591 0.58058 0.59112 0.59563 0.60110 0.60730 0.61218 0.61479 0.62250 0.63148 0.63695 0.64189 0.65270 0.65546 0.66151 0.67493 0.67678 0.68190 0.70230 0.71122 0.75727 0.92469 0.93510 0.94848 0.95182 0.95411 0.95806 0.96261 0.97262 0.98016 0.99324 0.99584 1.00012 1.00316 1.01395 1.01975 1.03174 1.03489 1.03622 1.04340 1.04817 1.05064 1.05465 1.05739 1.06117 1.06501 1.06942 1.07480 1.07707 1.08345 1.08623 1.09033 1.09713 1.10031 1.10626 1.11624 1.12140 1.12669 1.13549 1.14352 1.14644 1.15456 1.16337 1.17016 1.19043 1.21676 1.22999 1.24615 1.25625 1.27075 1.27596 1.28109 1.28434 1.29964 1.30295 1.30631 1.31052 1.31981 1.32656 1.33286 1.33772 1.34247 1.34450 1.35126 1.35957 1.36665 1.37599 1.37903 1.39014 1.39550 1.40141 1.42316 1.43148 1.43767 1.44196 1.46391 1.46479 1.47052 1.47695 1.48474 1.49900 1.50486 1.51252 1.52558 1.53124 1.53798 1.54504 1.55689 1.57041 1.57418 1.58884 1.59371 1.60482 1.61652 1.62358 1.62595 1.63489 1.64587 1.65344 1.66913 1.67915 1.68668 1.70582 1.71829 1.72220 1.72824 1.73002 1.73567 1.74964 1.76216 1.76413 1.77416 1.78126 1.79375 1.80634 1.81921 1.82569 1.83709 1.84482 1.85388 1.89959 2.01170 2.01402 2.01746 2.03096 2.04018 2.04188 2.06304 2.15805 2.17149 2.18108 2.22502 2.23204 2.24109 2.25351 2.27651 2.28630 2.29843 2.31270 2.32595 2.32982 2.34149 2.34904 2.35885 2.36299 2.38681 2.40660 2.41306 2.42531 2.46548 2.49144 2.49995 2.50332 2.51394 2.52540 2.53325 2.54454 2.60182 2.63312 2.63958 2.64496 2.66208 2.67365 2.68989 2.69936 2.71088 2.71507 2.73454 2.73719 2.74939 2.75997 2.77010 2.78547 2.79750 2.81785 2.82302 2.84675 2.85478 2.88745 2.92402 2.94150 3.05417 3.06122 3.07302 3.07637 3.07936 3.08592 3.09789 3.10266 3.10637 3.11154 3.11436 3.11843 3.12507 3.12614 3.13014 3.13505 3.14088 3.14360 3.14653 3.15135 3.15931 3.16742 3.17370 3.17852 3.18162 3.18583 3.19377 3.20113 3.21221 3.22109 3.29236 3.29454 3.29923 3.30232 3.30735 3.31047 3.31473 3.32607 3.33163 3.33631 3.34973 3.36050 3.37101 3.37497 3.40094 3.65893 3.68116 3.68398 3.69615 3.70867 3.71294 3.71855 3.72940 3.73456 3.73886 3.74577 3.75354 3.76337 3.78444 3.82287 3.89044 3.89581 3.90044 3.90389 3.90867 3.91948 3.92201 3.92896 3.93088 3.93430 3.94211 3.94950 3.96646 3.97098 4.00084 4.98061 4.99401 4.99850 5.00100 5.00561 5.01294 5.01833 5.02336 5.02680 5.03370 5.06015 5.06379 5.11117 5.13502 5.21842 5.37424 5.38065 5.39142 5.39591 5.41506 5.42039 5.43415 5.43680 5.45124 5.45458 5.47586 5.49967 5.52652 5.53399 5.54862 5.62626 5.64792 5.65333 5.66164 5.66523 5.66811 5.67128 5.68534 5.69391 5.70534 5.73027 5.73997 5.74740 5.75811 5.76923 49.86518 49.87646 49.89162 49.89603 49.90718 49.91378 49.91815 49.91960 49.93430 49.93693 49.94508 49.95173 49.95648 49.96625 49.98791 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 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 -0.728183 0.448107 0.269710 -0.747521 0.298779 -0.601421 0.300843 0.414346 0.310944 -0.769825 0.290618 -0.695193 0.433582 -0.660887 0.352530 0.337812 -0.630968 0.341308 0.344208 -0.635412 0.346906 0.326776 -0.750782 0.305921 0.404212 -0.642689 0.372245 0.333751 -0.893365 0.481213 0.422758 -0.757887 0.312599 0.385527 -0.861149 0.414845 0.443981 -0.728730 0.372966 0.302753 -0.653865 0.334516 0.308593 0.343037 0.402489 -0.00000 0.2898 1.3945 0.1081 1.4284 -86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272 9.1538 -1.6701 -7.4837 -8.8462 1.2526 3.1272 -75.6346 27.2605 1.9348 4.7685 -14.9055 -23.9855 45.5252 26.5933 -7.9013 -23.6530 -2919.4382 -2530.6262 -1052.4129 -209.0871 23.6767 -286.9736 37.6359 2.3005 -5.2959 -870.3522 -669.7170 -666.8047 92.8227 -19.9556 154.8968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1704251 RMSD=3.039e-09 Dipole=-0.3746689,-0.4167966,-0.0414036 Quadrupole=8.0259245,-2.6478508,-5.3780737,-5.6131828,0.0687795,2.6923408 PG=C01 [X(H30O15)] 0 1.5626948281 2.6221313545 -0.3431644812 0 -1.6920346148 3.640992323 0.4579955603 0 0.0819138395 4.700380663 1.4954552501 0 3.8060337812 -0.9308559446 0.0121742616 0 4.7503981079 -1.10821175 -0.0393372973 0 2.8407923466 0.5482071989 -2.0115791455 0 2.8919969684 1.4821518359 -1.7595430835 0 3.5684987518 -0.3999206533 -0.7910874825 0 1.8891648443 0.3564305953 -1.9189464233 0 -2.5303111021 3.124570007 0.3254147725 0 -3.241061558 3.7716197026 0.2830445047 0 -0.2122321536 4.418836209 0.6242369307 0 0.5107202252 3.8483024246 0.2621395929 0 -2.3136533853 1.0770153158 -1.6254019865 0 -2.4359411227 1.8640858826 -1.0621405755 0 -2.8854635444 0.3895068174 -1.2346476419 0 -1.8916346699 -3.006789168 -0.282597845 0 -1.2594386956 -2.9369731119 -1.0197047085 0 -1.3321193857 -3.1273552454 0.5073713734 0 -2.5100750228 0.7209134822 1.8613487616 0 -2.5830888548 1.6089914464 1.4687094671 0 -3.0298913943 0.141261575 1.2755704864 0 -3.5818055882 -0.9626880885 -0.1557677336 0 -4.4767050439 -1.3041425804 -0.2432551252 0 -2.9731139409 -1.7511190798 -0.1990164627 0 2.0439318042 -3.131979823 -0.0216294868 0 2.7058502136 -2.4147415027 0.0240597621 0 1.5624299401 -2.9981723693 -0.8574041652 0 0.1449664772 0.1658697801 -1.2043281052 0 -0.7573641487 0.5224101212 -1.4398205749 0 0.0920985005 -0.046118489 -0.2370533308 0 0.0827489567 -3.032919771 1.7336410189 0 0.1869207041 -3.602076295 2.5015811658 0 0.8917111508 -3.1469655829 1.1597532491 0 -0.0325467778 -0.2749798464 1.4771621128 0 -0.0500888326 -1.2179269078 1.7336915446 0 -0.9105150776 0.1100191414 1.7272524832 0 0.235983472 -2.3948818344 -2.078591393 0 0.1977747272 -1.4236994431 -1.8951918116 0 0.2929722289 -2.5025127319 -3.0330002791 0 2.4307762155 1.0122758514 1.6615019879 0 3.0260322358 0.3377814442 1.2943111911 0 0.9568518831 1.9613157838 -0.7170157315 0 1.583755741 0.5464757361 1.8056240755 0 1.9656072659 2.14129612 0.4232531242 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5627,2.6221,-.3432;-1.692,3.641,.458;.0819,4.7004,1.4955;3.806,-.9309,.0122;4.7504,-1.1082,-.0393;2.8408,.5482,-2.0116;2.892,1.4822,-1.7595;3.5685,-.3999,-.7911;1.8892,.3564,-1.9189;-2.5303,3.1246,.3254;-3.2411,3.7716,.283;-.2122,4.4188,.6242;.5107,3.8483,.2621;-2.3137,1.077,-1.6254;-2.4359,1.8641,-1.0621;-2.8855,.3895,-1.2346;-1.8916,-3.0068,-.2826;-1.2594,-2.937,-1.0197;-1.3321,-3.1274,.5074;-2.5101,.7209,1.8613;-2.5831,1.609,1.4687;-3.0299,.1413,1.2756;-3.5818,-.9627,-.1558;-4.4767,-1.3041,-.2433;-2.9731,-1.7511,-.199;2.0439,-3.132,-.0216;2.7058,-2.4147,.0241;1.5624,-2.9982,-.8574;.145,.1659,-1.2043;-.7574,.5224,-1.4398;.0921,-.0461,-.2371;.0827,-3.0329,1.7336;.1869,-3.6021,2.5016;.8917,-3.147,1.1598;-.0325,-.275,1.4772;-.0501,-1.2179,1.7337;-.9105,.11,1.7273;.236,-2.3949,-2.0786;.1978,-1.4237,-1.8952;.293,-2.5025,-3.033;2.4308,1.0123,1.6615;3.026,.3378,1.2943;.9569,1.9613,-.717;1.5838,.5465,1.8056;1.9656,2.1413,.4233; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF15/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 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1458.5981900846 45 45 45 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) -0.0494001238 0.000000 3.503313 0.000000 3.145211 2.312038 0.000000 4.216937 7.164448 6.912309 0.000000 4.916220 8.019178 7.608553 0.962254 0.000000 2.952677 6.017528 6.095182 2.686056 3.206253 0.000000 2.252271 5.530951 5.371087 3.130024 3.622533 0.968709 0.000000 3.654680 6.749992 6.587687 0.991738 1.569615 1.708246 2.222107 0.000000 2.779041 5.409546 5.813278 3.010103 3.723542 0.975169 1.516024 2.159698 0.000000 4.177576 0.993467 3.267399 7.529533 8.429603 6.399058 6.037053 7.131907 5.677281 0.000000 4.978909 1.564339 3.657144 8.476332 9.369104 7.255662 6.857713 8.057644 6.544578 0.962099 0.000000 2.704511 1.680028 0.961671 6.718652 7.457633 5.590193 4.893134 6.286294 5.233239 2.671687 3.115944 0.000000 1.725265 2.221141 1.559160 5.810502 6.529379 4.635694 3.918718 5.339166 4.341706 3.126606 3.752624 0.989588 0.000000 4.365500 3.361686 5.348576 6.645583 7.562516 5.195872 5.223114 6.121857 4.274236 2.836390 3.429744 4.543634 4.384054 0.000000 4.132874 2.453896 4.574435 6.923013 7.843733 5.520588 5.386944 6.422810 4.659794 1.876975 2.469094 3.783583 3.791259 0.975550 0.000000 5.056231 3.855058 5.902747 6.933546 7.872630 5.780901 5.903257 6.517175 4.823529 3.168675 3.724047 5.180455 5.073234 0.975871 1.551197 0.000000 6.604605 6.691884 8.152106 6.071228 6.912335 6.166299 6.724217 6.071852 5.318207 6.194445 6.934532 7.666985 7.284252 4.319570 4.962800 3.664549 0.000000 6.271028 6.755765 8.151959 5.545114 6.357958 5.471946 6.108228 5.458744 4.644227 6.337726 7.115420 7.609673 7.128573 4.194084 4.943291 3.708858 0.973587 0.000000 6.493070 6.778090 8.015563 5.609853 6.432173 6.104757 6.650535 5.756818 5.329208 6.368308 7.161720 7.629732 7.219141 4.815482 5.347548 4.220880 0.975523 1.540613 0.000000 5.006192 3.341474 4.763239 6.785353 7.724816 6.607661 6.547727 6.726124 5.811780 2.852555 3.511722 4.526053 4.632843 3.510388 3.139925 3.136230 4.344507 4.821275 4.246176 0.000000 4.636471 2.438144 4.081622 7.028030 7.964762 6.531168 6.357222 6.854520 5.748580 1.899181 2.552585 3.772177 4.005244 3.151051 2.547926 2.981059 4.985039 5.348836 4.992201 0.973745 0.000000 5.465059 3.834893 5.524242 7.033881 7.988934 6.740615 6.788127 6.935611 5.869272 3.170569 3.769509 5.163437 5.225431 3.131178 2.964084 2.526595 3.692390 4.228276 3.762501 0.974342 1.546340 0.000000 6.273112 5.014161 6.944042 7.389817 8.334288 6.853948 7.103482 7.200499 5.897490 4.247688 4.766795 6.397127 6.330011 2.815746 3.182007 1.864753 2.655393 3.168213 3.191649 2.837583 3.201546 1.889985 0.000000 7.204163 5.718435 7.736822 8.295080 9.231436 7.752673 8.022489 8.114373 6.788943 4.870865 5.250445 7.189628 7.188708 3.501291 3.856548 2.526531 3.095665 3.690503 3.711599 3.521057 3.873365 2.547409 0.961816 0.000000 6.302353 5.581012 7.336639 6.831858 7.751869 6.509515 6.876686 6.705892 5.571506 4.923763 5.550209 6.809447 6.610846 3.235399 3.755429 2.379599 1.659304 2.239746 2.255188 3.251224 3.771442 2.399736 0.996995 1.569245 0.000000 5.783145 7.749880 8.215652 2.819768 3.379484 4.258951 5.002976 3.221881 3.974012 7.758128 8.699636 7.907101 7.152315 6.267079 6.790626 6.178286 3.946196 3.456362 3.417248 6.255347 6.790231 6.175801 6.030982 6.775604 5.206629 0.000000 5.178006 7.496773 7.724960 1.847285 2.427183 3.597374 4.289716 2.338403 3.481615 7.628379 8.585097 7.454744 6.640858 6.333128 6.776888 6.380513 4.645581 4.133484 4.128754 6.357188 6.800758 6.402981 6.455650 7.272825 5.721957 0.977064 0.000000 5.643780 7.510015 8.185084 3.172337 3.795303 3.942479 4.759717 3.283233 3.533693 7.459059 8.378797 7.768958 7.016672 5.676354 6.298448 5.603788 3.501577 2.827195 3.202767 6.148863 6.619825 5.957772 5.576616 6.302227 4.749713 0.973790 1.557171 0.000000 2.963913 4.267830 5.277745 4.010748 4.918383 2.839950 3.096294 3.494490 1.894524 4.272134 5.165162 4.643163 3.980529 2.655617 3.092772 3.038822 3.881120 3.410876 3.994625 4.093372 4.082893 4.028675 4.032611 4.944132 3.795777 3.985054 3.837527 3.484354 0.000000 3.315744 3.768404 5.174521 5.004485 5.912337 3.643392 3.786973 4.470418 2.694666 3.609797 4.437835 4.442931 3.945411 1.662547 2.181824 2.142094 3.883424 3.520782 4.176444 3.742876 3.601871 3.561320 3.439735 4.312953 3.408530 4.817997 4.771128 4.256190 0.998388 0.000000 3.048519 4.154637 5.052815 3.825989 4.781934 3.325279 3.534546 3.538006 2.494044 4.152911 5.094662 4.557440 3.948538 2.996095 3.274238 3.170306 3.564105 3.285763 3.475138 3.429714 3.578497 3.474185 3.787384 4.738843 3.507706 3.657677 3.536984 3.355791 0.991642 1.578436 0.000000 6.203464 7.022694 7.736968 4.609227 5.351159 5.870089 6.362396 5.045532 5.300210 6.835632 7.710623 7.539659 7.049801 5.823872 6.175829 5.416090 2.822072 3.064569 1.874702 4.564023 5.359498 4.469204 4.613533 5.261693 3.836206 2.633823 3.191469 2.983987 4.343707 4.839113 3.578366 0.000000 6.980408 7.756852 8.363857 5.141065 5.788001 6.681056 7.164077 5.703555 6.173206 7.574089 8.428782 8.247350 7.786404 6.721515 7.032670 6.271498 3.525112 3.864424 2.551414 5.135360 5.991244 5.085623 5.313301 5.879118 4.550285 3.167976 3.727316 3.679607 5.285162 5.782535 4.489315 0.961521 0.000000 5.999288 7.296888 7.896158 3.836842 4.525903 5.245052 5.826848 4.303165 4.769391 7.192949 8.106494 7.664648 7.062906 5.989446 6.412544 5.701477 3.137999 3.069459 2.317630 5.198545 5.898204 5.119064 5.149176 5.846736 4.327992 1.650304 2.262090 2.130945 4.137800 4.789734 3.493666 0.998385 1.582516 0.000000 3.775134 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4.770541 4.998295 2.029842 2.351900 2.237846 5.631355 6.473291 5.442522 3.285475 4.138536 3.590098 4.620606 3.663690 5.072503 2.954738 3.311013 0.000000 2.987655 4.703503 4.427941 3.215197 4.021131 4.018854 3.911189 3.402614 3.741900 5.075740 5.999889 4.429043 3.799449 5.219503 5.110590 5.407570 5.391169 5.310429 4.866705 4.097924 4.313357 4.661641 5.727797 6.659721 5.482936 4.132996 3.633438 4.433588 3.357795 4.001791 2.597834 3.882045 4.432380 3.812818 1.842583 2.405772 2.533382 5.055216 4.415719 5.862997 0.977335 1.544395 2.959475 0.000000 0.990423 3.953307 3.353630 3.604757 4.304457 3.038468 2.461152 3.240628 2.945757 4.603225 5.457748 3.157621 2.248672 4.862279 4.653694 5.417591 6.471424 6.186426 6.216170 4.910941 4.697549 5.448081 6.383085 7.336121 6.318946 5.292589 4.633011 5.311946 3.141029 3.675107 2.954797 5.659928 6.361564 5.446228 3.307829 4.130939 3.754808 5.461477 4.605389 6.025642 1.739060 2.266254 1.533034 2.144811 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1429,-2.8299,.3861;-3.9618,-.8156,-.1335;-3.8437,-2.8501,-1.2256;3.0003,-2.4955,-.3239;3.708,-3.1471,-.3466;1.4192,-2.6466,1.8422;.6812,-3.2411,1.6415;2.5042,-2.6385,.5228;.9987,-1.7676,1.8031;-4.0359,.1622,.0254;-4.972,.3439,.1528;-3.7182,-2.4632,-.3542;-2.8009,-2.7084,-.0752;-2.1015,1.1747,1.836;-2.8521,.8131,1.3285;-1.9257,2.0517,1.4458;1.2978,3.3053,.2348;1.6817,2.7425,.9303;1.6585,2.9447,-.5968;-2.2352,1.6138,-1.6443;-2.9546,1.1335,-1.1971;-2.0302,2.3654,-1.0591;-1.3521,3.4396,.3403;-1.6036,4.3591,.4682;-.3562,3.4225,.2969;3.7152,.232,-.298;3.5314,-.7263,-.3469;3.3943,.5213,.5746;.0522,-.242,1.1981;-.7489,.2631,1.5141;.1066,-.0538,.226;2.3182,1.7788,-1.9083;2.7686,2.0508,-2.713;2.9399,1.1875,-1.3978;.0671,.2167,-1.4862;.7883,.7998,-1.7948;-.7843,.6949,-1.6539;2.229,1.1992,1.9153;1.4141,.6527,1.7911;2.4315,1.1991,2.8559;.4867,-2.5231,-1.762;1.4115,-2.6039,-1.4753;-.9425,-1.9567,.7613;.343,-1.5631,-1.8752;-.5853,-2.85,-.4322; 0.3122313 0.2678930 0.1923222 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= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17042511678 -1147.17042512 1 1.143479672851e+03 -5.630406370044e+03 1.881207482115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT16217.600S Thu Jul 18 09:45:46 2024 -19.15154 -19.14584 -19.14289 -19.14234 -19.14013 -19.13596 -19.13410 -19.13057 -19.12335 -19.12331 -19.12281 -19.12250 -19.11974 -19.11444 -19.11069 -1.04590 -1.03953 -1.03647 -1.03476 -1.03088 -1.02838 -1.02207 -1.01985 -1.01418 -1.01016 -1.00850 -1.00510 -1.00146 -0.99902 -0.99216 -0.56796 -0.56245 -0.56049 -0.55770 -0.55456 -0.54680 -0.54308 -0.54138 -0.53852 -0.53581 -0.53488 -0.53408 -0.52955 -0.52656 -0.52267 -0.45656 -0.45202 -0.44894 -0.44084 -0.43268 -0.42077 -0.41557 -0.40803 -0.40436 -0.39689 -0.39529 -0.38746 -0.38166 -0.37788 -0.36162 -0.34779 -0.34230 -0.34088 -0.33997 -0.33886 -0.33790 -0.33527 -0.33012 -0.32913 -0.32251 -0.32185 -0.31907 -0.31732 -0.31054 -0.30748 -0.01526 0.00722 0.01472 0.02190 0.03023 0.04175 0.05280 0.06631 0.07541 0.08281 0.08599 0.08869 0.09694 0.09900 0.10578 0.11227 0.12018 0.12398 0.12599 0.12993 0.13899 0.13975 0.14832 0.15190 0.15533 0.15944 0.16601 0.16872 0.17431 0.17687 0.17912 0.18121 0.18601 0.19005 0.19150 0.19535 0.20510 0.20918 0.21238 0.21443 0.22112 0.22473 0.22768 0.23166 0.23230 0.23408 0.23594 0.24182 0.24359 0.25041 0.25280 0.25762 0.26166 0.26287 0.26415 0.26647 0.26863 0.27305 0.27683 0.27791 0.28118 0.28210 0.28797 0.29201 0.29641 0.29802 0.29994 0.30529 0.30844 0.31407 0.32577 0.33358 0.34370 0.35746 0.36150 0.36633 0.38043 0.40072 0.42058 0.42894 0.43594 0.43622 0.44464 0.45165 0.47041 0.48104 0.48454 0.49286 0.50870 0.51060 0.51087 0.51593 0.52735 0.53178 0.53999 0.54341 0.54491 0.56074 0.56471 0.57591 0.58058 0.59112 0.59563 0.60110 0.60730 0.61218 0.61479 0.62250 0.63148 0.63695 0.64189 0.65270 0.65546 0.66151 0.67493 0.67678 0.68190 0.70230 0.71122 0.75727 0.92469 0.93510 0.94848 0.95182 0.95411 0.95806 0.96261 0.97262 0.98016 0.99324 0.99584 1.00012 1.00316 1.01395 1.01975 1.03174 1.03489 1.03622 1.04340 1.04817 1.05064 1.05465 1.05739 1.06117 1.06501 1.06942 1.07480 1.07707 1.08345 1.08623 1.09033 1.09713 1.10031 1.10626 1.11624 1.12140 1.12669 1.13549 1.14352 1.14644 1.15456 1.16337 1.17016 1.19043 1.21676 1.22999 1.24615 1.25625 1.27075 1.27596 1.28109 1.28434 1.29964 1.30295 1.30631 1.31052 1.31981 1.32656 1.33286 1.33772 1.34247 1.34450 1.35126 1.35957 1.36665 1.37599 1.37903 1.39014 1.39550 1.40141 1.42316 1.43148 1.43767 1.44196 1.46391 1.46479 1.47052 1.47695 1.48474 1.49900 1.50486 1.51252 1.52558 1.53124 1.53798 1.54504 1.55689 1.57041 1.57418 1.58884 1.59371 1.60482 1.61652 1.62358 1.62595 1.63489 1.64587 1.65344 1.66913 1.67915 1.68668 1.70582 1.71829 1.72220 1.72824 1.73002 1.73567 1.74964 1.76216 1.76413 1.77416 1.78126 1.79375 1.80634 1.81921 1.82569 1.83709 1.84482 1.85388 1.89959 2.01170 2.01402 2.01746 2.03096 2.04018 2.04188 2.06304 2.15805 2.17149 2.18108 2.22502 2.23204 2.24109 2.25351 2.27651 2.28630 2.29843 2.31270 2.32595 2.32982 2.34149 2.34904 2.35885 2.36299 2.38681 2.40660 2.41306 2.42531 2.46548 2.49144 2.49995 2.50332 2.51394 2.52540 2.53325 2.54454 2.60182 2.63312 2.63958 2.64496 2.66208 2.67365 2.68989 2.69936 2.71088 2.71507 2.73454 2.73719 2.74939 2.75997 2.77010 2.78547 2.79750 2.81785 2.82302 2.84675 2.85478 2.88745 2.92402 2.94150 3.05417 3.06122 3.07302 3.07637 3.07936 3.08592 3.09789 3.10266 3.10637 3.11154 3.11436 3.11843 3.12507 3.12614 3.13014 3.13505 3.14088 3.14360 3.14653 3.15135 3.15931 3.16742 3.17370 3.17852 3.18162 3.18583 3.19377 3.20113 3.21221 3.22109 3.29236 3.29454 3.29923 3.30232 3.30735 3.31047 3.31473 3.32607 3.33163 3.33631 3.34973 3.36050 3.37101 3.37497 3.40094 3.65893 3.68116 3.68398 3.69615 3.70867 3.71294 3.71855 3.72940 3.73456 3.73886 3.74577 3.75354 3.76337 3.78444 3.82287 3.89044 3.89581 3.90044 3.90389 3.90867 3.91948 3.92201 3.92896 3.93088 3.93430 3.94211 3.94950 3.96646 3.97098 4.00084 4.98061 4.99401 4.99850 5.00100 5.00561 5.01294 5.01833 5.02336 5.02680 5.03370 5.06015 5.06379 5.11117 5.13502 5.21842 5.37424 5.38065 5.39142 5.39591 5.41506 5.42039 5.43415 5.43680 5.45124 5.45458 5.47586 5.49967 5.52652 5.53399 5.54862 5.62626 5.64792 5.65333 5.66164 5.66523 5.66811 5.67128 5.68534 5.69391 5.70534 5.73027 5.73997 5.74740 5.75811 5.76923 49.86518 49.87646 49.89162 49.89603 49.90718 49.91378 49.91815 49.91960 49.93430 49.93693 49.94508 49.95173 49.95648 49.96625 49.98791 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 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 -0.728183 0.448107 0.269710 -0.747521 0.298779 -0.601421 0.300843 0.414346 0.310944 -0.769825 0.290618 -0.695193 0.433582 -0.660887 0.352530 0.337812 -0.630968 0.341308 0.344208 -0.635412 0.346906 0.326776 -0.750782 0.305921 0.404212 -0.642689 0.372245 0.333751 -0.893365 0.481213 0.422758 -0.757887 0.312599 0.385527 -0.861149 0.414845 0.443981 -0.728730 0.372966 0.302753 -0.653865 0.334516 0.308593 0.343037 0.402489 -0.00000 0.2898 1.3945 0.1081 1.4284 -86.4292 -97.2531 -103.0666 -8.8462 1.2526 3.1272 9.1538 -1.6701 -7.4837 -8.8462 1.2526 3.1272 -75.6346 27.2605 1.9348 4.7685 -14.9055 -23.9855 45.5252 26.5933 -7.9013 -23.6530 -2919.4382 -2530.6262 -1052.4129 -209.0871 23.6767 -286.9736 37.6359 2.3005 -5.2959 -870.3522 -669.7170 -666.8047 92.8227 -19.9556 154.8968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1704251 RMSD=3.039e-09 Dipole=-0.3746689,-0.4167966,-0.0414036 Quadrupole=8.0259245,-2.6478508,-5.3780737,-5.6131828,0.0687795,2.6923408 PG=C01 [X(H30O15)] 0 1.5626948281 2.6221313545 -0.3431644812 0 -1.6920346148 3.640992323 0.4579955603 0 0.0819138395 4.700380663 1.4954552501 0 3.8060337812 -0.9308559446 0.0121742616 0 4.7503981079 -1.10821175 -0.0393372973 0 2.8407923466 0.5482071989 -2.0115791455 0 2.8919969684 1.4821518359 -1.7595430835 0 3.5684987518 -0.3999206533 -0.7910874825 0 1.8891648443 0.3564305953 -1.9189464233 0 -2.5303111021 3.124570007 0.3254147725 0 -3.241061558 3.7716197026 0.2830445047 0 -0.2122321536 4.418836209 0.6242369307 0 0.5107202252 3.8483024246 0.2621395929 0 -2.3136533853 1.0770153158 -1.6254019865 0 -2.4359411227 1.8640858826 -1.0621405755 0 -2.8854635444 0.3895068174 -1.2346476419 0 -1.8916346699 -3.006789168 -0.282597845 0 -1.2594386956 -2.9369731119 -1.0197047085 0 -1.3321193857 -3.1273552454 0.5073713734 0 -2.5100750228 0.7209134822 1.8613487616 0 -2.5830888548 1.6089914464 1.4687094671 0 -3.0298913943 0.141261575 1.2755704864 0 -3.5818055882 -0.9626880885 -0.1557677336 0 -4.4767050439 -1.3041425804 -0.2432551252 0 -2.9731139409 -1.7511190798 -0.1990164627 0 2.0439318042 -3.131979823 -0.0216294868 0 2.7058502136 -2.4147415027 0.0240597621 0 1.5624299401 -2.9981723693 -0.8574041652 0 0.1449664772 0.1658697801 -1.2043281052 0 -0.7573641487 0.5224101212 -1.4398205749 0 0.0920985005 -0.046118489 -0.2370533308 0 0.0827489567 -3.032919771 1.7336410189 0 0.1869207041 -3.602076295 2.5015811658 0 0.8917111508 -3.1469655829 1.1597532491 0 -0.0325467778 -0.2749798464 1.4771621128 0 -0.0500888326 -1.2179269078 1.7336915446 0 -0.9105150776 0.1100191414 1.7272524832 0 0.235983472 -2.3948818344 -2.078591393 0 0.1977747272 -1.4236994431 -1.8951918116 0 0.2929722289 -2.5025127319 -3.0330002791 0 2.4307762155 1.0122758514 1.6615019879 0 3.0260322358 0.3377814442 1.2943111911 0 0.9568518831 1.9613157838 -0.7170157315 0 1.583755741 0.5464757361 1.8056240755 0 1.9656072659 2.14129612 0.4232531242 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5627,2.6221,-.3432;-1.692,3.641,.458;.0819,4.7004,1.4955;3.806,-.9309,.0122;4.7504,-1.1082,-.0393;2.8408,.5482,-2.0116;2.892,1.4822,-1.7595;3.5685,-.3999,-.7911;1.8892,.3564,-1.9189;-2.5303,3.1246,.3254;-3.2411,3.7716,.283;-.2122,4.4188,.6242;.5107,3.8483,.2621;-2.3137,1.077,-1.6254;-2.4359,1.8641,-1.0621;-2.8855,.3895,-1.2346;-1.8916,-3.0068,-.2826;-1.2594,-2.937,-1.0197;-1.3321,-3.1274,.5074;-2.5101,.7209,1.8613;-2.5831,1.609,1.4687;-3.0299,.1413,1.2756;-3.5818,-.9627,-.1558;-4.4767,-1.3041,-.2433;-2.9731,-1.7511,-.199;2.0439,-3.132,-.0216;2.7058,-2.4147,.0241;1.5624,-2.9982,-.8574;.145,.1659,-1.2043;-.7574,.5224,-1.4398;.0921,-.0461,-.2371;.0827,-3.0329,1.7336;.1869,-3.6021,2.5016;.8917,-3.147,1.1598;-.0325,-.275,1.4772;-.0501,-1.2179,1.7337;-.9105,.11,1.7273;.236,-2.3949,-2.0786;.1978,-1.4237,-1.8952;.293,-2.5025,-3.033;2.4308,1.0123,1.6615;3.026,.3378,1.2943;.9569,1.9613,-.717;1.5838,.5465,1.8056;1.9656,2.1413,.4233; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF15/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 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1458.5981900846 45 45 45 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) -0.0494001238 0.000000 3.503313 0.000000 3.145211 2.312038 0.000000 4.216937 7.164448 6.912309 0.000000 4.916220 8.019178 7.608553 0.962254 0.000000 2.952677 6.017528 6.095182 2.686056 3.206253 0.000000 2.252271 5.530951 5.371087 3.130024 3.622533 0.968709 0.000000 3.654680 6.749992 6.587687 0.991738 1.569615 1.708246 2.222107 0.000000 2.779041 5.409546 5.813278 3.010103 3.723542 0.975169 1.516024 2.159698 0.000000 4.177576 0.993467 3.267399 7.529533 8.429603 6.399058 6.037053 7.131907 5.677281 0.000000 4.978909 1.564339 3.657144 8.476332 9.369104 7.255662 6.857713 8.057644 6.544578 0.962099 0.000000 2.704511 1.680028 0.961671 6.718652 7.457633 5.590193 4.893134 6.286294 5.233239 2.671687 3.115944 0.000000 1.725265 2.221141 1.559160 5.810502 6.529379 4.635694 3.918718 5.339166 4.341706 3.126606 3.752624 0.989588 0.000000 4.365500 3.361686 5.348576 6.645583 7.562516 5.195872 5.223114 6.121857 4.274236 2.836390 3.429744 4.543634 4.384054 0.000000 4.132874 2.453896 4.574435 6.923013 7.843733 5.520588 5.386944 6.422810 4.659794 1.876975 2.469094 3.783583 3.791259 0.975550 0.000000 5.056231 3.855058 5.902747 6.933546 7.872630 5.780901 5.903257 6.517175 4.823529 3.168675 3.724047 5.180455 5.073234 0.975871 1.551197 0.000000 6.604605 6.691884 8.152106 6.071228 6.912335 6.166299 6.724217 6.071852 5.318207 6.194445 6.934532 7.666985 7.284252 4.319570 4.962800 3.664549 0.000000 6.271028 6.755765 8.151959 5.545114 6.357958 5.471946 6.108228 5.458744 4.644227 6.337726 7.115420 7.609673 7.128573 4.194084 4.943291 3.708858 0.973587 0.000000 6.493070 6.778090 8.015563 5.609853 6.432173 6.104757 6.650535 5.756818 5.329208 6.368308 7.161720 7.629732 7.219141 4.815482 5.347548 4.220880 0.975523 1.540613 0.000000 5.006192 3.341474 4.763239 6.785353 7.724816 6.607661 6.547727 6.726124 5.811780 2.852555 3.511722 4.526053 4.632843 3.510388 3.139925 3.136230 4.344507 4.821275 4.246176 0.000000 4.636471 2.438144 4.081622 7.028030 7.964762 6.531168 6.357222 6.854520 5.748580 1.899181 2.552585 3.772177 4.005244 3.151051 2.547926 2.981059 4.985039 5.348836 4.992201 0.973745 0.000000 5.465059 3.834893 5.524242 7.033881 7.988934 6.740615 6.788127 6.935611 5.869272 3.170569 3.769509 5.163437 5.225431 3.131178 2.964084 2.526595 3.692390 4.228276 3.762501 0.974342 1.546340 0.000000 6.273112 5.014161 6.944042 7.389817 8.334288 6.853948 7.103482 7.200499 5.897490 4.247688 4.766795 6.397127 6.330011 2.815746 3.182007 1.864753 2.655393 3.168213 3.191649 2.837583 3.201546 1.889985 0.000000 7.204163 5.718435 7.736822 8.295080 9.231436 7.752673 8.022489 8.114373 6.788943 4.870865 5.250445 7.189628 7.188708 3.501291 3.856548 2.526531 3.095665 3.690503 3.711599 3.521057 3.873365 2.547409 0.961816 0.000000 6.302353 5.581012 7.336639 6.831858 7.751869 6.509515 6.876686 6.705892 5.571506 4.923763 5.550209 6.809447 6.610846 3.235399 3.755429 2.379599 1.659304 2.239746 2.255188 3.251224 3.771442 2.399736 0.996995 1.569245 0.000000 5.783145 7.749880 8.215652 2.819768 3.379484 4.258951 5.002976 3.221881 3.974012 7.758128 8.699636 7.907101 7.152315 6.267079 6.790626 6.178286 3.946196 3.456362 3.417248 6.255347 6.790231 6.175801 6.030982 6.775604 5.206629 0.000000 5.178006 7.496773 7.724960 1.847285 2.427183 3.597374 4.289716 2.338403 3.481615 7.628379 8.585097 7.454744 6.640858 6.333128 6.776888 6.380513 4.645581 4.133484 4.128754 6.357188 6.800758 6.402981 6.455650 7.272825 5.721957 0.977064 0.000000 5.643780 7.510015 8.185084 3.172337 3.795303 3.942479 4.759717 3.283233 3.533693 7.459059 8.378797 7.768958 7.016672 5.676354 6.298448 5.603788 3.501577 2.827195 3.202767 6.148863 6.619825 5.957772 5.576616 6.302227 4.749713 0.973790 1.557171 0.000000 2.963913 4.267830 5.277745 4.010748 4.918383 2.839950 3.096294 3.494490 1.894524 4.272134 5.165162 4.643163 3.980529 2.655617 3.092772 3.038822 3.881120 3.410876 3.994625 4.093372 4.082893 4.028675 4.032611 4.944132 3.795777 3.985054 3.837527 3.484354 0.000000 3.315744 3.768404 5.174521 5.004485 5.912337 3.643392 3.786973 4.470418 2.694666 3.609797 4.437835 4.442931 3.945411 1.662547 2.181824 2.142094 3.883424 3.520782 4.176444 3.742876 3.601871 3.561320 3.439735 4.312953 3.408530 4.817997 4.771128 4.256190 0.998388 0.000000 3.048519 4.154637 5.052815 3.825989 4.781934 3.325279 3.534546 3.538006 2.494044 4.152911 5.094662 4.557440 3.948538 2.996095 3.274238 3.170306 3.564105 3.285763 3.475138 3.429714 3.578497 3.474185 3.787384 4.738843 3.507706 3.657677 3.536984 3.355791 0.991642 1.578436 0.000000 6.203464 7.022694 7.736968 4.609227 5.351159 5.870089 6.362396 5.045532 5.300210 6.835632 7.710623 7.539659 7.049801 5.823872 6.175829 5.416090 2.822072 3.064569 1.874702 4.564023 5.359498 4.469204 4.613533 5.261693 3.836206 2.633823 3.191469 2.983987 4.343707 4.839113 3.578366 0.000000 6.980408 7.756852 8.363857 5.141065 5.788001 6.681056 7.164077 5.703555 6.173206 7.574089 8.428782 8.247350 7.786404 6.721515 7.032670 6.271498 3.525112 3.864424 2.551414 5.135360 5.991244 5.085623 5.313301 5.879118 4.550285 3.167976 3.727316 3.679607 5.285162 5.782535 4.489315 0.961521 0.000000 5.999288 7.296888 7.896158 3.836842 4.525903 5.245052 5.826848 4.303165 4.769391 7.192949 8.106494 7.664648 7.062906 5.989446 6.412544 5.701477 3.137999 3.069459 2.317630 5.198545 5.898204 5.119064 5.149176 5.846736 4.327992 1.650304 2.262090 2.130945 4.137800 4.789734 3.493666 0.998385 1.582516 0.000000 3.775134 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1.570831 0.000000 2.713648 5.035489 4.375711 2.896097 3.573509 3.724916 3.483828 3.050231 3.680093 5.555115 6.456304 4.434644 3.699713 5.772135 5.641697 6.085879 6.214149 6.033500 5.712088 4.953468 5.052928 5.543149 6.584382 7.530418 6.348221 4.489703 3.808061 4.814832 3.762222 4.474641 3.192824 4.677825 5.199314 4.463156 2.785493 3.336721 3.461592 5.514901 4.854930 6.241979 0.000000 3.168744 5.819861 5.266931 1.965126 2.615904 3.317756 3.263981 2.277578 3.408495 6.291097 7.217366 5.252653 4.440262 6.130533 6.141305 6.429937 6.152743 5.868897 5.623160 5.578244 5.754010 6.059140 6.888938 7.832694 6.525587 3.838680 3.048350 4.230910 3.817498 4.671579 3.331730 4.496393 5.004052 4.088630 3.124711 3.475026 3.966827 5.160261 4.612460 5.853419 0.971649 0.000000 0.971333 3.349413 3.628088 4.124829 4.926687 2.687378 2.249722 3.521594 2.211222 3.821011 4.679722 3.033995 2.172210 3.507614 3.411687 4.183529 5.743227 5.384868 5.712538 4.495124 4.175249 4.814262 5.428094 6.356981 5.430942 5.254233 4.770541 4.998295 2.029842 2.351900 2.237846 5.631355 6.473291 5.442522 3.285475 4.138536 3.590098 4.620606 3.663690 5.072503 2.954738 3.311013 0.000000 2.987655 4.703503 4.427941 3.215197 4.021131 4.018854 3.911189 3.402614 3.741900 5.075740 5.999889 4.429043 3.799449 5.219503 5.110590 5.407570 5.391169 5.310429 4.866705 4.097924 4.313357 4.661641 5.727797 6.659721 5.482936 4.132996 3.633438 4.433588 3.357795 4.001791 2.597834 3.882045 4.432380 3.812818 1.842583 2.405772 2.533382 5.055216 4.415719 5.862997 0.977335 1.544395 2.959475 0.000000 0.990423 3.953307 3.353630 3.604757 4.304457 3.038468 2.461152 3.240628 2.945757 4.603225 5.457748 3.157621 2.248672 4.862279 4.653694 5.417591 6.471424 6.186426 6.216170 4.910941 4.697549 5.448081 6.383085 7.336121 6.318946 5.292589 4.633011 5.311946 3.141029 3.675107 2.954797 5.659928 6.361564 5.446228 3.307829 4.130939 3.754808 5.461477 4.605389 6.025642 1.739060 2.266254 1.533034 2.144811 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1429,-2.8299,.3861;-3.9618,-.8156,-.1335;-3.8437,-2.8501,-1.2256;3.0003,-2.4955,-.3239;3.708,-3.1471,-.3466;1.4192,-2.6466,1.8422;.6812,-3.2411,1.6415;2.5042,-2.6385,.5228;.9987,-1.7676,1.8031;-4.0359,.1622,.0254;-4.972,.3439,.1528;-3.7182,-2.4632,-.3542;-2.8009,-2.7084,-.0752;-2.1015,1.1747,1.836;-2.8521,.8131,1.3285;-1.9257,2.0517,1.4458;1.2978,3.3053,.2348;1.6817,2.7425,.9303;1.6585,2.9447,-.5968;-2.2352,1.6138,-1.6443;-2.9546,1.1335,-1.1971;-2.0302,2.3654,-1.0591;-1.3521,3.4396,.3403;-1.6036,4.3591,.4682;-.3562,3.4225,.2969;3.7152,.232,-.298;3.5314,-.7263,-.3469;3.3943,.5213,.5746;.0522,-.242,1.1981;-.7489,.2631,1.5141;.1066,-.0538,.226;2.3182,1.7788,-1.9083;2.7686,2.0508,-2.713;2.9399,1.1875,-1.3978;.0671,.2167,-1.4862;.7883,.7998,-1.7948;-.7843,.6949,-1.6539;2.229,1.1992,1.9153;1.4141,.6527,1.7911;2.4315,1.1991,2.8559;.4867,-2.5231,-1.762;1.4115,-2.6039,-1.4753;-.9425,-1.9567,.7613;.343,-1.5631,-1.8752;-.5853,-2.85,-.4322; 0.3122313 0.2678930 0.1923222 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= 855 RedAO= T EigKep= 4.44D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 932 932 932 932 932 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.18253864494 -1147.21462392846 -0.032085283519 -1147.21480890408 -0.000184975622 -1147.21494242298 -0.000133518899 -1147.21496514542 -0.000022722436 -1147.21496588946 -0.000000744041 -1147.21496598685 -0.000000097390 -1147.21496599808 -0.000000011227 -1147.21496599817 -0.000000000090 -1147.21496599824 -0.000000000072 -1147.21496600 10 1.143355178984e+03 -5.630647868910e+03 1.881528933967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.59169 1.59633 1.61110 1.61471 1.62026 1.63141 1.63666 1.64274 1.65125 1.66354 1.67026 1.68659 1.69436 1.71539 1.72572 1.73626 1.75419 1.76597 1.77193 1.78817 1.80015 1.80464 1.83012 1.86020 1.87494 1.88194 1.90797 1.91630 1.92984 1.93992 1.97296 1.98188 2.00074 2.01906 2.02358 2.03245 2.05206 2.06113 2.08405 2.09451 2.10230 2.12869 2.13855 2.14969 2.16569 2.17628 2.18243 2.19809 2.20558 2.21839 2.22694 2.25721 2.25817 2.26262 2.28102 2.28737 2.30559 2.31403 2.34820 2.37863 2.42816 2.67456 2.69333 2.70321 2.71438 2.72059 2.73164 2.74132 2.74734 2.76138 2.78495 2.78889 2.80138 2.80573 2.82214 2.82858 2.85400 2.86035 2.87101 2.87917 2.89399 2.90366 2.91885 2.93051 2.96431 2.98487 2.99571 3.03047 3.05888 3.10802 3.11498 3.12296 3.13081 3.13992 3.16108 3.17092 3.17214 3.18175 3.19251 3.19974 3.21118 3.21997 3.22815 3.23867 3.24447 3.25755 3.26362 3.27422 3.27692 3.27909 3.29896 3.30607 3.30951 3.31757 3.32948 3.33303 3.34149 3.34502 3.35379 3.36208 3.37186 3.38129 3.38719 3.39529 3.39774 3.40426 3.40634 3.41424 3.41946 3.42104 3.42638 3.43432 3.43795 3.44169 3.45044 3.46017 3.46296 3.46818 3.47244 3.47701 3.48041 3.49127 3.49270 3.49808 3.50548 3.52038 3.52590 3.52646 3.53287 3.53997 3.54418 3.55120 3.55479 3.56435 3.56762 3.58609 3.59544 3.60238 3.60755 3.61155 3.62097 3.62708 3.65267 3.67507 3.70557 3.79792 3.81118 3.81525 3.82729 3.83485 3.84019 3.85785 3.88124 3.88597 3.90210 3.93223 3.96644 3.98745 3.99170 3.99707 4.01607 4.02217 4.02591 4.03361 4.03975 4.04733 4.06148 4.09745 4.11415 4.11930 4.13345 4.14125 4.14858 4.15364 4.15973 4.17442 4.18471 4.19263 4.19710 4.20662 4.21698 4.22872 4.23229 4.24020 4.25322 4.25815 4.27451 4.28803 4.30000 4.31117 4.31303 4.32280 4.33933 4.34753 4.35085 4.36130 4.36679 4.36944 4.37793 4.38727 4.40225 4.41501 4.42635 4.43840 4.45953 4.47542 4.63098 4.63253 4.63608 4.63794 4.64943 4.65223 4.65646 4.67004 4.71809 4.73070 4.73552 4.76312 4.78062 4.79765 4.80116 4.81361 4.83084 4.83183 4.84467 4.84901 4.86131 4.86920 4.87992 4.88691 4.89440 4.90026 4.91394 4.92614 4.95469 4.98805 5.04744 5.05267 5.07829 5.08296 5.09917 5.10064 5.10986 5.12816 5.13124 5.13444 5.14231 5.14342 5.15541 5.16196 5.16268 5.17452 5.17825 5.18745 5.20122 5.20481 5.21159 5.23631 5.24295 5.24525 5.25350 5.25870 5.26316 5.26731 5.27473 5.27845 5.29139 5.29456 5.30219 5.30826 5.31248 5.31707 5.32116 5.32815 5.33243 5.33805 5.34602 5.35622 5.36913 5.37376 5.37801 5.38861 5.39454 5.39603 5.40423 5.40708 5.41515 5.41755 5.42430 5.43246 5.44451 5.44619 5.45340 5.45588 5.45772 5.46044 5.47007 5.47417 5.48332 5.48600 5.48775 5.50211 5.50536 5.51360 5.52082 5.52157 5.53439 5.54472 5.54881 5.55019 5.55629 5.56213 5.56766 5.57446 5.57540 5.58394 5.58723 5.59035 5.59384 5.59455 5.60279 5.60381 5.61026 5.61099 5.61878 5.62720 5.63905 5.65109 5.65443 5.66723 5.67872 5.68182 5.69095 5.70220 5.71780 5.72265 5.73574 5.73678 5.75072 5.76174 5.77629 5.78395 5.78758 5.81090 5.81976 5.83307 5.83925 5.85186 5.87266 5.89607 5.90466 5.92781 5.92925 5.97637 5.98496 6.03930 6.91110 6.91960 6.93490 6.93699 6.94971 6.95698 6.96363 6.98138 6.99091 7.00373 7.00712 7.01223 7.02055 7.02384 7.03022 7.03111 7.03674 7.03944 7.04422 7.05203 7.06949 7.08068 7.08749 7.09547 7.10193 7.11031 7.12762 7.13677 7.14805 7.18618 14.34473 14.35687 14.36336 14.36702 14.36846 14.37592 14.38003 14.38347 14.39044 14.39363 14.39458 14.39942 14.40587 14.41077 14.41280 14.41374 14.42077 14.42224 14.42648 14.42829 14.43303 14.43373 14.43758 14.44130 14.44307 14.44766 14.44992 14.45199 14.45688 14.46087 14.46150 14.46628 14.47010 14.47387 14.47805 14.48211 14.48688 14.48838 14.49623 14.49769 14.50217 14.50895 14.51491 14.54809 14.61806 14.64897 14.65620 14.66393 14.66469 14.66705 14.67257 14.67630 14.68130 14.68860 14.69875 14.70259 14.71332 14.72494 14.73566 14.77452 15.03211 15.03398 15.03909 15.04322 15.04735 15.04868 15.05631 15.06211 15.07350 15.07767 15.08165 15.08828 15.09276 15.09509 15.09959 49.99960 50.00757 50.01582 50.02259 50.02644 50.03321 50.03893 50.04981 50.05364 50.06011 50.06666 50.09142 50.09481 50.11677 50.14386 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 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 -0.787053 0.501504 0.230059 -0.725286 0.256153 -0.600500 0.259525 0.456865 0.316240 -0.742255 0.242655 -0.713791 0.479638 -0.711649 0.361540 0.336478 -0.653665 0.323746 0.335918 -0.679921 0.349284 0.333748 -0.735420 0.257509 0.476125 -0.709332 0.394859 0.330624 -0.956666 0.530814 0.497349 -0.741497 0.267252 0.464411 -0.856913 0.383434 0.466270 -0.699189 0.425209 0.264641 -0.681734 0.314979 0.339179 0.363531 0.435332 -0.00000 0.3142 1.3184 0.1029 1.3592 -85.7848 -96.1255 -101.9322 -8.2348 1.1146 2.9559 8.8293 -1.5113 -7.3180 -8.2348 1.1146 2.9559 -72.7185 25.7529 2.0045 4.7167 -15.2477 -23.0852 44.0208 25.6296 -7.7735 -22.5829 -2900.5774 -2510.5442 -1043.4897 -197.7155 18.8616 -276.1663 37.1059 4.4013 -5.9641 -866.9911 -665.9313 -658.9885 89.4594 -19.7455 149.9208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.214966 RMSD=1.494e-09 Dipole=-0.3448257,-0.4067077,-0.0407706 Quadrupole=7.5784393,-2.3065532,-5.2718861,-5.3212479,0.0831061,2.5263596 PG=C01 [X(H30O15)] 0 1.5626948281 2.6221313545 -0.3431644812 0 -1.6920346148 3.640992323 0.4579955603 0 0.0819138395 4.700380663 1.4954552501 0 3.8060337812 -0.9308559446 0.0121742616 0 4.7503981079 -1.10821175 -0.0393372973 0 2.8407923466 0.5482071989 -2.0115791455 0 2.8919969684 1.4821518359 -1.7595430835 0 3.5684987518 -0.3999206533 -0.7910874825 0 1.8891648443 0.3564305953 -1.9189464233 0 -2.5303111021 3.124570007 0.3254147725 0 -3.241061558 3.7716197026 0.2830445047 0 -0.2122321536 4.418836209 0.6242369307 0 0.5107202252 3.8483024246 0.2621395929 0 -2.3136533853 1.0770153158 -1.6254019865 0 -2.4359411227 1.8640858826 -1.0621405755 0 -2.8854635444 0.3895068174 -1.2346476419 0 -1.8916346699 -3.006789168 -0.282597845 0 -1.2594386956 -2.9369731119 -1.0197047085 0 -1.3321193857 -3.1273552454 0.5073713734 0 -2.5100750228 0.7209134822 1.8613487616 0 -2.5830888548 1.6089914464 1.4687094671 0 -3.0298913943 0.141261575 1.2755704864 0 -3.5818055882 -0.9626880885 -0.1557677336 0 -4.4767050439 -1.3041425804 -0.2432551252 0 -2.9731139409 -1.7511190798 -0.1990164627 0 2.0439318042 -3.131979823 -0.0216294868 0 2.7058502136 -2.4147415027 0.0240597621 0 1.5624299401 -2.9981723693 -0.8574041652 0 0.1449664772 0.1658697801 -1.2043281052 0 -0.7573641487 0.5224101212 -1.4398205749 0 0.0920985005 -0.046118489 -0.2370533308 0 0.0827489567 -3.032919771 1.7336410189 0 0.1869207041 -3.602076295 2.5015811658 0 0.8917111508 -3.1469655829 1.1597532491 0 -0.0325467778 -0.2749798464 1.4771621128 0 -0.0500888326 -1.2179269078 1.7336915446 0 -0.9105150776 0.1100191414 1.7272524832 0 0.235983472 -2.3948818344 -2.078591393 0 0.1977747272 -1.4236994431 -1.8951918116 0 0.2929722289 -2.5025127319 -3.0330002791 0 2.4307762155 1.0122758514 1.6615019879 0 3.0260322358 0.3377814442 1.2943111911 0 0.9568518831 1.9613157838 -0.7170157315 0 1.583755741 0.5464757361 1.8056240755 0 1.9656072659 2.14129612 0.4232531242