Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF13 water 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 scrf=(smd,Solvent=Water) 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:1.6137,2.2322,-.8261;-1.6011,3.3569,.451;.2445,3.8799,1.3928;3.7794,-.8714,.4181;4.7242,-.979,.5673;3.3084,.0852,-2.081;2.8466,.8947,-1.8125;3.6946,-.5209,-.5004;2.5875,-.5359,-2.2936;-2.5005,2.9468,.4469;-3.1231,3.6733,.5476;-.0411,4.0255,.4849;.5438,3.4427,-.0443;-2.8187,1.057,-1.5626;-2.7712,1.8015,-.9314;-3.2368,.3392,-1.0474;-1.8565,-2.878,-.4684;-1.3544,-2.5009,-1.1986;-1.2169,-2.8916,.2762;-2.6971,.7161,2.1228;-2.6663,1.5497,1.615;-3.1148,.0838,1.5084;-3.6621,-.9864,.1153;-4.5333,-1.392,.0712;-3.0139,-1.7053,-.0887;2.1524,-3.0979,-.0886;2.7854,-2.401,.1706;1.7581,-2.7501,-.9104;-.2828,.2544,-1.0909;-1.2022,.5299,-1.325;-.2848,.1046,-.1169;.0427,-2.7675,1.4817;.0586,-3.3853,2.2195;.8685,-2.9344,.9538;-.1443,-.0448,1.619;-.0964,-1.0191,1.7011;-1.0544,.2183,1.8934;1.1019,-1.6911,-2.2687;.4947,-1.0206,-1.8707;.6862,-1.9755,-3.0888;2.35,1.215,1.6408;1.4749,.8014,1.7613;.9021,1.5849,-1.0203;2.9135,.4886,1.3151;1.9591,1.9277,.0426; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372097/Gau-11722.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372097/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 44 7 8 9 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 38 30 31 39 43 35 33 34 36 36 37 42 39 40 42 44 45 1.7948 0.9813 0.9832 0.9885 1.6976 0.9628 0.9625 0.9869 1.8409 1.845 0.9698 1.7363 0.975 1.882 0.9621 1.8124 1.8286 0.9807 0.9772 0.9774 1.7168 1.8138 0.9631 0.9817 1.6909 1.7479 0.9766 0.9756 1.7317 1.84 0.962 0.9892 0.9765 0.9756 1.6619 1.8431 0.9879 0.9854 1.6847 1.783 1.748 0.9625 0.9943 1.7675 0.9789 0.9863 1.8325 0.9883 0.9624 0.9754 0.9753 1.793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 9 9 9 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 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 38 38 38 41 41 41 43 45 45 8 27 44 27 44 44 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 42 37 42 42 28 39 40 39 40 40 44 45 45 95.669 91.915 103.0218 105.5666 117.2551 117.89 97.1016 98.6437 115.1121 98.3455 103.8859 98.076 105.9622 113.6518 113.3869 117.395 116.8364 89.3971 103.408 107.648 104.0023 103.8775 95.6636 95.9932 103.9381 104.8014 106.5748 103.8451 98.4289 97.841 89.4539 119.4133 104.1992 123.3191 112.5775 106.1139 103.3702 105.3111 100.4283 105.9462 122.06 114.8176 110.0819 94.3429 106.045 119.6688 102.7322 95.6923 106.5919 122.7603 107.2961 99.9174 100.3262 96.2403 106.6972 114.1956 132.1106 94.669 94.2327 120.7407 108.1651 127.7358 106.15 104.1077 94.765 97.1391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 4 6 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 4 1 10 4 6 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 4 1 2 8 9 13 15 16 19 21 22 25 27 28 30 31 34 36 37 39 42 43 44 45 2 8 9 13 15 16 19 21 22 25 27 28 30 31 34 36 37 39 42 43 44 45 12 6 38 12 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 29 41 41 12 6 38 12 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 29 41 41 9 2 2 14 1 4 1 4 1 1 2 3 2 1 1 4 2 4 1 2 7 2 9 2 2 14 1 4 1 4 1 1 2 3 2 1 1 4 2 4 1 2 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6678 171.5302 179.553 174.741 167.969 173.0346 173.88 168.9844 177.3776 170.8683 166.6224 175.4297 173.9674 174.8603 174.6256 175.012 170.5348 170.5516 181.2249 170.7294 174.5128 181.5199 184.8577 190.7406 172.4729 169.5874 175.3749 182.6013 186.9078 181.7655 179.1996 172.1625 175.0965 176.1166 180.8218 174.3481 169.1928 187.3324 184.4861 187.326 190.9013 174.3345 172.2981 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 43 43 45 45 13 13 13 45 45 45 13 13 43 43 5 5 27 27 44 44 5 5 8 8 44 44 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 43 43 43 30 30 30 31 31 31 43 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 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 35 35 35 12 12 12 12 29 29 29 29 29 29 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 38 38 38 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 42 45 42 45 42 45 28 39 40 28 39 40 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 42 31 36 42 19 33 36 19 33 36 9 39 40 9 39 40 36 37 42 36 37 42 36 37 42 9 28 40 9 28 40 9 28 40 31 37 42 31 37 42 31 37 42 44 45 44 45 44 45 -0.2831 106.9967 -103.316 3.9638 38.027 -70.5318 178.3021 130.6682 22.1094 -89.0567 72.3434 176.7901 -23.5069 80.9399 -120.7463 134.4225 117.9836 13.1524 2.1292 -102.7021 -126.9234 130.6011 -16.4194 -118.8948 84.6762 -17.7992 -148.0719 116.8599 99.9986 4.9305 -0.2824 -95.3506 -116.4817 -8.2449 102.8131 -17.8636 90.3732 -158.5688 98.8176 -151.7601 -130.1718 -20.7496 -30.4973 78.9249 133.6329 37.5451 -99.2854 164.6268 19.8588 -76.2289 -130.9837 -32.1662 103.1144 -158.068 -16.666 82.1515 -17.5244 110.946 -129.8792 77.9855 -153.5442 -34.3694 56.5469 -177.5173 -44.0605 -47.7917 78.1441 -148.3991 -1.8685 -96.4576 124.9332 107.5135 12.9244 -125.6849 -152.048 -34.1505 74.4123 99.2705 -142.832 -34.2691 14.4617 -110.0238 118.2444 -84.6145 150.9 19.1682 -52.9575 -155.0532 50.4012 51.7639 -50.3319 155.1226 133.8407 -99.3936 35.4201 27.5905 154.3563 -70.8301 17.7283 -76.9997 153.4288 124.1083 29.3803 -100.1912 107.6188 -2.2288 -136.7155 -28.5846 -138.4322 87.0811 -135.9671 114.1852 -20.3014 135.4784 -130.1944 12.9791 -97.2102 -2.8831 140.2904 1.9454 96.2726 -120.5539 -42.1958 59.6843 -140.0638 -173.758 -71.8779 88.374 61.8443 163.7244 -36.0237 -76.5412 20.4826 25.3822 122.406 176.4825 -86.4937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1467.9367997501 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= 7.08D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00114 0.00183 0.00279 0.00331 0.00345 0.00362 0.00394 0.00405 0.00450 0.00483 0.00516 0.00558 0.00649 0.00727 0.00757 0.00945 0.01058 0.01149 0.01155 0.01206 0.01317 0.01387 0.01698 0.01743 0.01805 0.01956 0.02227 0.02424 0.02506 0.02895 0.02923 0.03098 0.03175 0.03306 0.03335 0.03393 0.03459 0.03601 0.03617 0.03667 0.03770 0.03919 0.03970 0.04094 0.04216 0.04292 0.04386 0.04476 0.04499 0.04631 0.04724 0.04807 0.04877 0.05009 0.05089 0.05155 0.05224 0.05338 0.05419 0.05498 0.05634 0.05712 0.05807 0.05856 0.05889 0.05970 0.05994 0.06032 0.06132 0.06186 0.06237 0.06286 0.06331 0.06486 0.06571 0.06653 0.06695 0.06769 0.06860 0.06992 0.07136 0.07181 0.07248 0.07351 0.07464 0.07528 0.07816 0.07992 0.08127 0.08304 0.08430 0.08801 0.08988 0.09447 0.09915 0.10601 0.10984 0.11865 0.37772 0.39627 0.41608 0.44138 0.44532 0.45139 0.45659 0.46229 0.47059 0.47555 0.48007 0.48387 0.48812 0.49391 0.49676 0.50099 0.50345 0.50509 0.50661 0.51451 0.52099 0.53252 0.54569 0.54929 0.54948 0.54987 0.55019 0.55073 0.55921 0.66339 -9.99602041e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3.37084 1.85520 1.86270 1.86683 3.29632 1.82424 1.82367 1.86709 3.48692 3.47310 1.84819 3.33954 1.84865 3.50661 1.82370 3.43311 3.48424 1.86192 1.85190 1.84755 3.35939 3.49756 1.83551 1.85237 3.33023 3.43306 1.84826 1.84864 3.35805 3.46533 1.82279 1.86470 1.84980 1.85126 3.25544 3.45400 1.86377 1.86520 3.34978 3.47279 3.33875 1.82291 1.87228 3.41332 1.85098 1.86135 3.40091 1.85765 1.82330 1.85227 1.84892 3.40281 1.73628 1.69063 1.80485 1.85399 2.08999 2.12608 1.69669 1.71210 1.88651 1.73290 1.80454 1.73424 1.84982 1.90404 2.13403 2.03100 2.08175 1.43037 1.90590 1.89323 1.83188 1.82359 1.71565 1.70447 1.80560 1.69502 1.90773 1.82673 1.76464 1.70644 1.43470 2.18633 1.76035 2.20804 1.94606 1.86463 1.80887 1.92595 1.81248 1.84128 2.33469 1.91433 1.96242 1.57911 1.67054 2.20705 1.82583 1.49751 1.86526 2.20332 1.80024 1.78087 1.74147 1.68133 1.87322 2.05116 2.22518 1.61909 1.75188 2.20646 1.85759 2.12084 1.85655 1.82677 1.64134 1.71498 3.10284 2.98575 2.94703 3.08927 3.05542 2.91512 2.95335 3.08886 2.98657 2.92960 2.99562 2.97603 3.09229 3.11756 3.02228 2.97911 3.01627 2.90164 2.98354 3.15003 2.95962 3.12088 3.10828 3.26175 3.29729 3.09657 3.03274 3.11345 3.16599 3.22692 3.10533 3.07917 2.97878 3.08114 3.02611 3.15213 3.04375 2.93547 3.24627 3.15709 3.20022 3.34635 3.05782 3.00963 0.35333 2.37285 -1.47236 0.54716 0.40854 -1.43034 2.89411 2.12201 0.28312 -1.67562 1.44505 -3.00457 -0.31836 1.51520 -2.18412 2.27596 1.92816 0.10506 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-0.00004 -0.00006 0.00037 0.00046 0.00035 0.00044 -0.00014 -0.00027 -0.00018 0.00012 -0.00000 0.00009 0.00002 0.00001 0.00014 0.00013 0.00007 0.00003 0.00003 -0.00001 0.00018 0.00014 0.00025 0.00029 0.00012 0.00016 0.00013 0.00017 -0.00046 -0.00033 -0.00050 -0.00038 -0.00032 -0.00019 0.00006 0.00009 0.00046 -0.00000 0.00002 0.00039 -0.00065 -0.00046 -0.00065 -0.00047 -0.00048 -0.00030 -0.00004 0.00000 0.00009 0.00014 0.00006 0.00011 -0.00044 -0.00027 -0.00013 0.00004 -0.00020 -0.00003 -0.00012 0.00018 -0.00009 -0.00044 -0.00014 -0.00041 0.00044 -0.00048 -0.00003 0.00052 -0.00040 0.00005 -0.00020 -0.00037 -0.00034 -0.00000 -0.00017 -0.00014 0.00026 0.00055 0.00025 -0.00017 0.00012 -0.00018 0.00018 -0.00012 -0.00011 0.00013 -0.00017 -0.00016 0.00006 0.00012 -0.00001 0.00008 0.00014 0.00001 -0.00018 0.00011 -0.00006 -0.00020 0.00009 -0.00008 0.00000 0.00008 0.00037 0.00004 0.00012 0.00041 -0.00017 -0.00017 -0.00026 0.00045 0.00045 0.00035 0.00010 0.00010 0.00001 0.00027 0.00017 -0.00029 -0.00060 -0.00071 -0.00116 -0.00016 -0.00026 -0.00072 0.00013 -0.00001 0.00009 -0.00003 -0.00018 -0.00007 0.00018 0.00004 0.00015 -0.00005 -0.00001 -0.00000 0.00004 -0.00004 0.00001 3.37127 1.85518 1.86270 1.86681 3.29657 1.82424 1.82367 1.86708 3.48707 3.47325 1.84819 3.33958 1.84864 3.50689 1.82370 3.43294 3.48394 1.86187 1.85191 1.84756 3.35939 3.49735 1.83548 1.85236 3.32993 3.43299 1.84827 1.84868 3.35797 3.46480 1.82280 1.86472 1.84979 1.85128 3.25553 3.45367 1.86380 1.86521 3.34977 3.47280 3.33855 1.82290 1.87226 3.41321 1.85100 1.86137 3.40083 1.85766 1.82329 1.85228 1.84891 3.40287 1.73612 1.69091 1.80486 1.85397 2.09010 2.12617 1.69653 1.71218 1.88635 1.73283 1.80457 1.73429 1.84982 1.90417 2.13390 2.03101 2.08166 1.43052 1.90589 1.89342 1.83191 1.82355 1.71531 1.70449 1.80568 1.69528 1.90789 1.82673 1.76465 1.70659 1.43495 2.18638 1.76001 2.20813 1.94599 1.86460 1.80888 1.92597 1.81244 1.84126 2.33435 1.91456 1.96231 1.57947 1.67083 2.20728 1.82589 1.49743 1.86530 2.20329 1.79996 1.78086 1.74136 1.68136 1.87320 2.05109 2.22532 1.61902 1.75180 2.20699 1.85763 2.12038 1.85660 1.82677 1.64123 1.71501 3.10277 2.98586 2.94714 3.08889 3.05554 2.91532 2.95371 3.08904 2.98653 2.92957 2.99566 2.97615 3.09242 3.11714 3.02244 2.97931 3.01617 2.90151 2.98380 3.15004 2.95946 3.12081 3.10796 3.26158 3.29742 3.09661 3.03272 3.11321 3.16592 3.22698 3.10544 3.07926 2.97870 3.08131 3.02617 3.15216 3.04363 2.93543 3.24628 3.15728 3.20007 3.34639 3.05778 3.00957 0.35370 2.37331 -1.47202 0.54760 0.40840 -1.43061 2.89393 2.12213 0.28312 -1.67553 1.44508 -3.00456 -0.31822 1.51533 -2.18405 2.27599 1.92819 0.10505 0.03673 -1.78641 -2.21054 2.19874 -0.26013 -2.13403 1.47682 -0.39708 -2.53046 2.10444 1.77107 0.12279 0.04378 -1.60450 -1.94265 -0.08154 1.98979 -0.19988 1.66123 -2.55063 1.37905 -2.91518 -2.71266 -0.72370 -1.11772 0.87124 2.50025 0.77673 -1.66897 2.89069 0.39118 -1.33235 -2.18021 -0.43453 1.68346 -2.85404 -0.32225 1.42343 -0.29355 1.97036 -2.22309 1.42412 -2.59515 -0.50541 0.92867 -2.88561 -0.72499 -0.91170 1.55721 -2.56536 0.27550 -1.17121 2.56695 2.11438 0.66768 -1.87735 -3.08972 -0.90357 0.87655 1.44714 -2.64990 -0.86978 0.22916 -2.01231 1.94411 -1.55172 2.49000 0.16323 -0.91601 -2.73957 0.84994 0.93355 -0.89002 2.69949 2.20153 -1.69988 0.67544 0.29673 2.67850 -1.22937 0.26439 -1.49427 2.64909 2.24036 0.48169 -1.65813 1.95518 0.02835 -2.23675 -0.72474 -2.65157 1.36651 -2.40076 1.95560 -0.30951 2.24707 -2.40290 -0.08609 -1.51101 0.12220 2.43901 0.08358 1.71679 -2.24959 -0.67767 1.10643 -2.39803 -3.02005 -1.23595 1.54277 1.13490 2.91900 -0.58547 -1.40138 0.31037 0.43751 2.14926 3.04908 -1.52235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001405 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.976787e-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 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 44 7 8 9 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 38 30 31 39 43 35 33 34 36 36 37 42 39 40 42 44 45 1.7838 0.9817 0.9857 0.9879 1.7443 0.9653 0.965 0.988 1.8452 1.8379 0.978 1.7672 0.9783 1.8556 0.9651 1.8167 1.8438 0.9853 0.98 0.9777 1.7777 1.8508 0.9713 0.9802 1.7623 1.8167 0.9781 0.9783 1.777 1.8338 0.9646 0.9868 0.9789 0.9796 1.7227 1.8278 0.9863 0.987 1.7726 1.8377 1.7668 0.9646 0.9908 1.8063 0.9795 0.985 1.7997 0.983 0.9648 0.9802 0.9784 1.8007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 9 9 9 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 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 38 38 38 41 41 41 43 45 45 8 27 44 27 44 44 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 42 37 42 42 28 39 40 39 40 40 44 45 45 99.4812 96.8658 103.4102 106.2258 119.7476 121.8156 97.2132 98.0961 108.0888 99.2876 103.3926 99.3649 105.9866 109.0935 122.2712 116.3676 119.2753 81.9542 109.2001 108.4742 104.9591 104.4841 98.2995 97.6587 103.4531 97.1175 109.3049 104.6641 101.1063 97.7721 82.2023 125.2677 100.8605 126.5112 111.501 106.8354 103.6407 110.3491 103.8476 105.4978 133.7678 109.683 112.4386 90.4762 95.7148 126.4549 104.6125 85.8011 106.8716 126.2407 103.1459 102.0364 99.7786 96.333 107.3276 117.5228 127.4935 92.7668 100.3753 126.421 106.4322 121.515 106.3726 104.6661 94.0417 98.2612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 4 6 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 4 1 10 4 6 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 4 2 8 9 13 15 16 19 21 22 25 27 28 30 31 34 36 37 39 42 43 44 45 2 8 9 13 15 16 19 21 22 25 27 28 30 31 34 36 37 39 42 43 44 12 6 38 12 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 29 41 41 12 6 38 12 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 29 41 9 2 2 14 1 4 1 4 1 1 2 3 2 1 1 4 2 4 1 2 7 2 9 2 2 14 1 4 1 4 1 1 2 3 2 1 1 4 2 4 1 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0711 168.8522 177.0021 175.0629 167.0243 169.2145 176.9788 171.1179 167.8539 171.6363 170.5141 177.1751 178.6229 173.1641 170.6906 172.8198 166.2515 170.9444 180.4832 169.5735 178.8135 178.0912 186.8847 188.9209 177.4203 173.7632 178.3876 181.398 184.8887 177.9221 176.4234 170.6716 176.5362 173.3833 180.6037 174.3939 168.1899 185.9974 180.8879 183.3592 191.7316 175.2003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 43 43 45 45 13 13 13 45 45 45 13 13 43 43 5 5 27 27 44 44 5 5 8 8 44 44 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 43 43 43 30 30 30 31 31 31 43 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 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 35 35 12 12 12 12 29 29 29 29 29 29 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 38 38 38 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 42 45 42 45 42 45 28 39 40 28 39 40 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 42 31 36 42 19 33 36 19 33 36 9 39 40 9 39 40 36 37 42 36 37 42 36 37 42 9 28 40 9 28 40 9 28 40 31 37 42 31 37 42 31 37 42 44 45 44 45 44 20.2442 135.9543 -84.3601 31.35 23.4079 -81.9525 165.8201 121.582 16.2216 -96.0058 82.7955 -172.1494 -18.2405 86.8146 -125.141 130.4029 110.4756 6.0196 2.0941 -102.3619 -126.6692 125.9619 -14.9111 -122.2801 84.608 -22.7609 -144.9584 120.5947 101.5036 7.0567 2.5267 -91.9202 -111.309 -4.6768 113.9803 -11.452 95.1802 -146.1627 79.0508 -167.0008 -155.3867 -41.4384 -64.0127 49.9357 143.2564 44.5031 -95.6301 165.6166 22.4092 -76.344 -124.892 -24.8814 96.4629 -163.5265 -18.4523 81.5583 -16.8121 112.883 -127.3682 81.6213 -148.6836 -28.9348 53.1833 -165.3057 -41.5373 -52.2664 89.2446 -146.987 15.7965 -67.084 147.0952 121.1451 38.2646 -107.5562 -177.0427 -51.8019 50.2083 82.9246 -151.8346 -49.8245 13.1196 -115.2902 111.3955 -88.9143 142.6758 9.3615 -52.4865 -156.9727 48.6986 53.4839 -51.0023 154.6689 126.1487 -97.402 38.7034 17.0124 153.4618 -70.4328 15.1481 -85.6204 151.7605 128.3606 27.5921 -95.027 112.0337 1.6342 -128.1413 -41.5503 -151.9497 78.2748 -137.5591 112.0414 -17.7341 128.732 -137.6857 -4.9162 -86.54 7.0423 139.8118 4.7975 98.3797 -128.8508 -38.8349 63.3948 -137.4026 -173.0342 -70.8044 88.3981 65.0145 167.2442 -33.5533 -80.2903 17.7835 25.0675 123.1413 174.7016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0509210783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6887,2.527,.6282;2.8881,2.5355,-.1312;1.5635,4.2366,-.7899;-3.8066,.7581,-1.0881;-4.673,1.0327,-1.4126;-3.2723,1.6272,1.4584;-2.4291,2.0796,1.2565;-3.7248,1.1254,-.1746;-2.9858,.7632,1.8167;3.5416,1.7978,-.2;4.4124,2.2138,-.205;1.702,3.8002,.0599;.8352,3.3851,.2769;2.9538,-.0882,1.771;3.2274,.5996,1.1288;3.15,-.9341,1.3218;.5535,-3.0596,.8404;.3762,-2.1686,1.1839;.0278,-3.0941,.0138;3.0354,-.5081,-1.7399;3.2447,.3149,-1.2546;3.1628,-1.222,-1.0833;3.1588,-2.458,.2714;3.766,-3.2006,.3724;2.2511,-2.8059,.4409;-3.2519,-1.8678,-.258;-3.5099,-1.0106,-.6541;-2.8991,-1.6191,.6214;.2608,-.0574,1.1695;1.2046,-.0527,1.4556;.2823,-.1912,.1918;-1.0191,-2.8291,-1.4471;-1.2194,-3.4763,-2.1338;-1.8864,-2.521,-1.0805;.2893,-.3972,-1.5629;-.096,-1.2919,-1.6651;1.2588,-.4758,-1.7182;-2.1709,-.8754,2.1239;-1.2393,-.6543,1.9013;-2.1443,-1.3539,2.9613;-1.3558,1.7949,-1.9706;-.7685,1.0111,-1.9324;-.3239,1.669,.9358;-2.2497,1.4441,-1.7833;-.9404,2.3461,-.3075; 0.3346804 0.2479936 0.1910099 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= 525 525 525 525 525 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= 7.58D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 4.40597137e-01 -2.13113102e+00 -2.51556932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.001766592 0.001264208 -0.001789517 0.000666373 0.000598416 -0.000220267 0.001032545 0.000441537 0.003168171 -0.001829542 -0.000371452 0.001719454 0.002827480 -0.000550972 0.000846343 0.002445194 -0.000137632 -0.000578568 -0.001866560 0.003790461 0.001161520 0.000251213 0.000386234 -0.001301850 -0.002542732 -0.002710756 -0.000789532 -0.000950051 -0.002645790 -0.000038166 -0.001991742 0.002297892 0.000284437 -0.001438124 0.002225590 -0.000394044 0.002292010 -0.001753333 -0.002206254 -0.001019933 0.000434362 -0.002985466 0.000169260 0.002146249 0.001885332 -0.001144473 -0.001938844 0.001377987 -0.002109577 -0.001572691 -0.000266986 0.001886050 0.001356604 -0.003034170 0.001717020 -0.000133887 0.001941048 -0.000336764 0.000119429 0.003050274 0.000003015 0.002791455 -0.001681719 -0.001385583 -0.002018742 -0.002165481 0.000619764 0.002642058 0.000711523 -0.002721083 -0.000864339 0.000164715 0.000188661 -0.001169163 -0.000119143 0.000394031 -0.002718656 0.000723703 0.002281582 0.002024094 0.000780854 -0.001225735 0.001512971 -0.003166966 0.000384399 0.000165259 -0.001008766 0.000755545 -0.000341037 -0.000016782 0.000149968 0.000255805 0.001028277 -0.000839330 0.000667753 0.000491452 -0.000128253 -0.001564788 0.002034460 0.000300546 -0.000418965 0.000134381 0.001679818 0.001716033 0.000481289 -0.000280898 -0.001803995 0.000272694 0.000066032 -0.000428990 0.000179274 0.003003911 -0.001386724 0.000756691 -0.001358436 0.001346261 0.000276719 -0.000973541 -0.001110231 -0.002045615 0.001289240 0.002858571 0.001154131 -0.003365615 -0.001233775 0.000115206 -0.001453077 -0.001429350 -0.000912130 0.002039120 -0.002447580 -0.000858723 0.000751681 -0.000289550 0.000840214 0.003790461 0.001569271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23065394666 -1147.23065534251 -0.000001395852 -1147.23065535076 -0.000000008245 -1147.23065535481 -0.000000004056 -1147.23065535551 -0.000000000691 -1147.23065536 5 1.143308809637e+03 -5.626110448521e+03 1.878044283714e+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) PT60571.900S Thu Jul 18 10:55:09 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 -0.823412 0.440504 0.303940 -0.769002 0.340904 -0.737547 0.364080 0.430064 0.372865 -0.796971 0.347493 -0.714197 0.420734 -0.771580 0.384332 0.389739 -0.655425 0.288966 0.404547 -0.754243 0.389591 0.382140 -0.789444 0.348456 0.412980 -0.710530 0.363644 0.359906 -0.895229 0.487409 0.420251 -0.820053 0.346907 0.444776 -0.859741 0.423730 0.436564 -0.740462 0.399065 0.333424 -0.750604 0.368011 0.408721 0.382664 0.392035 -0.00000 -19.13040 -19.12876 -19.12847 -19.12798 -19.12789 -19.12450 -19.12094 -19.12005 -19.11852 -19.11763 -19.11692 -19.11502 -19.11403 -19.11335 -19.11155 -1.03037 -1.02436 -1.02264 -1.01892 -1.01764 -1.01565 -1.01262 -1.00733 -1.00412 -1.00357 -1.00040 -0.99735 -0.99324 -0.99269 -0.98628 -0.54664 -0.54458 -0.54191 -0.53959 -0.53691 -0.53124 -0.52997 -0.52881 -0.52864 -0.52545 -0.52400 -0.52279 -0.52144 -0.52012 -0.51941 -0.44591 -0.43938 -0.43630 -0.42083 -0.41816 -0.41617 -0.40802 -0.40048 -0.39436 -0.39291 -0.39215 -0.38384 -0.37967 -0.37168 -0.36363 -0.33141 -0.33037 -0.32979 -0.32726 -0.32624 -0.32594 -0.32425 -0.32243 -0.32045 -0.31850 -0.31699 -0.31637 -0.31574 -0.31345 -0.31176 -0.00093 0.02537 0.03099 0.04478 0.05439 0.06284 0.07261 0.07648 0.08166 0.09315 0.10014 0.10661 0.10899 0.11055 0.11581 0.12161 0.12505 0.13308 0.13468 0.14227 0.14689 0.15073 0.15177 0.15823 0.16428 0.16990 0.17262 0.17390 0.18117 0.18269 0.18931 0.19229 0.19470 0.19923 0.20431 0.20986 0.21107 0.21414 0.22015 0.22261 0.22815 0.23104 0.23387 0.23783 0.23944 0.24009 0.24649 0.25287 0.25467 0.25939 0.26024 0.26386 0.26634 0.27194 0.27322 0.27572 0.27930 0.28107 0.28457 0.28642 0.28743 0.29025 0.29414 0.29796 0.29839 0.30075 0.30460 0.30900 0.31769 0.33173 0.33810 0.34129 0.35470 0.36649 0.37638 0.40066 0.41581 0.42576 0.44015 0.44733 0.44900 0.46605 0.47709 0.48336 0.48797 0.50096 0.50520 0.51294 0.51955 0.52839 0.53415 0.54236 0.54535 0.55213 0.55805 0.56134 0.56742 0.56945 0.57982 0.58431 0.59469 0.60023 0.60687 0.61245 0.61696 0.62031 0.62958 0.63871 0.64710 0.65024 0.66007 0.66280 0.67594 0.67876 0.69575 0.70206 0.71988 0.72597 0.72987 0.76860 0.93881 0.94881 0.95328 0.96038 0.97347 0.97376 0.98317 0.99194 0.99280 1.00192 1.00806 1.01294 1.01889 1.02839 1.03000 1.03406 1.03923 1.04520 1.04858 1.05459 1.06086 1.06617 1.07566 1.07753 1.08030 1.08618 1.09026 1.09410 1.09801 1.10348 1.10551 1.11431 1.11910 1.12523 1.12765 1.13638 1.13684 1.14566 1.14891 1.15577 1.16951 1.17842 1.18846 1.20940 1.22139 1.25246 1.26329 1.26936 1.28086 1.28601 1.28878 1.29589 1.30444 1.30577 1.31040 1.31884 1.32259 1.32803 1.33667 1.34772 1.35464 1.35804 1.36829 1.37485 1.37835 1.39151 1.40100 1.40628 1.42011 1.42390 1.43014 1.43534 1.44200 1.45378 1.46790 1.47510 1.48602 1.49744 1.50242 1.50454 1.51160 1.52242 1.52790 1.53421 1.54736 1.55983 1.57003 1.57460 1.58024 1.58801 1.59737 1.60916 1.61383 1.62977 1.63324 1.64206 1.65178 1.66414 1.67643 1.68925 1.69284 1.70825 1.71128 1.71520 1.72726 1.74208 1.74923 1.75295 1.76576 1.76958 1.77675 1.78114 1.80128 1.80683 1.82664 1.83106 1.83919 1.86780 1.87525 1.90139 2.03475 2.03912 2.04546 2.05099 2.06123 2.06758 2.15346 2.16421 2.21121 2.22892 2.24047 2.27837 2.29052 2.31580 2.32998 2.33493 2.34346 2.35830 2.36695 2.36862 2.37598 2.38300 2.38896 2.40853 2.44005 2.44075 2.44903 2.45745 2.48545 2.52406 2.53435 2.54796 2.57200 2.57507 2.58229 2.60368 2.67824 2.68071 2.69191 2.70517 2.70895 2.71816 2.72508 2.72999 2.73621 2.74347 2.75920 2.76861 2.77337 2.78045 2.80113 2.81309 2.82702 2.84394 2.85290 2.86292 2.88887 2.90038 2.90514 2.95710 3.07188 3.07607 3.08053 3.08612 3.08661 3.09002 3.09533 3.09964 3.10470 3.10727 3.11448 3.11826 3.12907 3.13327 3.13745 3.13817 3.14520 3.14991 3.15431 3.15920 3.16262 3.17077 3.17252 3.17648 3.18428 3.18700 3.19988 3.20146 3.20868 3.21834 3.29946 3.30760 3.31128 3.31719 3.32146 3.32413 3.33146 3.34055 3.35823 3.36215 3.36632 3.37465 3.38080 3.39062 3.41695 3.68773 3.69191 3.70267 3.70719 3.71939 3.72873 3.73102 3.74100 3.74838 3.75138 3.75808 3.76000 3.79063 3.82139 3.85715 3.91433 3.91732 3.91866 3.92624 3.92650 3.93385 3.94087 3.94804 3.95236 3.95766 3.95977 3.97108 3.97828 3.98220 4.00123 5.00360 5.00463 5.01894 5.02578 5.02795 5.03806 5.03998 5.04630 5.04794 5.06044 5.06568 5.07110 5.14243 5.18954 5.21568 5.36284 5.40341 5.41058 5.41986 5.43280 5.44275 5.44714 5.45738 5.46196 5.47232 5.48855 5.51838 5.52234 5.54159 5.57928 5.65661 5.66659 5.66865 5.67151 5.67484 5.67630 5.69729 5.70608 5.71245 5.72774 5.74337 5.76076 5.77126 5.80155 5.80953 49.88402 49.90486 49.90773 49.91495 49.92123 49.92354 49.92890 49.93451 49.94076 49.94504 49.95816 49.96230 49.97236 49.97797 50.00284 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 -0.841132 0.437876 0.314709 -0.760695 0.346886 -0.750867 0.387014 0.410245 0.365887 -0.784707 0.345743 -0.753878 0.447043 -0.766984 0.388245 0.372848 -0.695741 0.323074 0.395241 -0.758483 0.392708 0.379334 -0.770134 0.363043 0.397347 -0.723849 0.368952 0.361876 -0.878780 0.479210 0.426010 -0.805079 0.355702 0.421429 -0.851253 0.416468 0.435685 -0.718410 0.363161 0.349315 -0.763379 0.379220 0.412743 0.384268 0.402085 -0.00000 5.90468729e-01 -1.59370608e+00 -4.20453432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5008 -4.0508 -1.0687 4.4501 -93.0706 -102.1935 -113.3674 2.4395 4.2235 -5.0431 9.8065 0.6837 -10.4903 2.4395 4.2235 -5.0431 59.1031 -48.0433 29.6101 71.9731 16.8332 -43.1463 -55.2878 -47.7051 -66.8870 -6.8860 -3113.2674 -2460.0064 -1146.7632 -87.9672 251.6027 -44.6319 -15.9223 -36.0911 8.8163 -877.0512 -925.6994 -571.3027 -168.7000 2.8140 120.5652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2306554 8.81E-9 1.005E-5 5.8572757,2.8433781,-8.7006538,-3.4013201,2.3765482,2.8400849 C01 [X(H30O15)] -1.1057672 -1.2332616 0.5671668 0.000006656 -0.000009664 -0.000009038 -0.000011564 0.000005787 0.000019681 -0.000001822 0.000000772 -0.000004152 0.000005457 0.000007189 -0.000000691 -0.000000267 0.000000211 -0.000011181 -0.000004376 -0.000009625 -0.000016502 -0.000004748 -0.000000381 0.000004429 -0.000003599 -0.000011577 -0.000011440 0.000001665 0.000009773 0.000000107 0.000021079 0.000007122 -0.000009115 0.000001357 -0.000002443 0.000006176 0.000012889 -0.000019659 -0.000006962 -0.000003953 0.000020183 -0.000001484 -0.000014342 0.000010483 -0.000007115 0.000003589 -0.000014031 0.000003344 0.000006963 -0.000008360 0.000005080 -0.000003770 0.000022578 0.000015097 -0.000009393 -0.000016477 0.000008484 0.000003039 0.000002399 -0.000006531 0.000019013 -0.000000393 0.000009524 0.000008722 0.000003108 0.000000548 -0.000007928 -0.000012936 -0.000005089 -0.000004511 0.000000143 0.000022390 -0.000000562 0.000009595 0.000009264 0.000006100 0.000010282 -0.000000816 0.000004312 -0.000005510 -0.000004680 -0.000007625 0.000000414 -0.000005825 -0.000009663 -0.000004911 -0.000010435 0.000030039 -0.000017368 0.000017913 -0.000013858 0.000022161 0.000013658 -0.000021432 -0.000007316 -0.000010918 0.000007480 -0.000014622 0.000015253 0.000000406 0.000004884 -0.000001189 -0.000009331 0.000012505 -0.000001090 -0.000005715 0.000009200 -0.000001255 0.000016602 -0.000002057 -0.000008595 -0.000011766 0.000011591 0.000006408 -0.000006627 0.000007259 -0.000006585 0.000007828 -0.000005467 -0.000009890 -0.000011753 -0.000015208 0.000010292 0.000012005 -0.000000939 0.000001918 0.000004294 -0.000001849 -0.000011454 -0.000012307 0.000014265 -0.000006810 0.000002342 -0.000003725 -0.000000263 -0.000000926 -0.000007387 -0.000000463 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:1.5443,2.0473,-.835;-1.5914,3.4661,.3994;.376,4.4926,.7965;3.9192,-.8364,.5218;4.8601,-.9327,.7136;3.4166,.2058,-1.9655;2.8584,.9534,-1.672;3.8606,-.4552,-.3878;2.7645,-.4686,-2.2428;-2.4662,3.0479,.5888;-3.0917,3.7755,.6928;-.0425,4.158,-.0065;.5497,3.4355,-.3198;-2.9568,1.1089,-1.3573;-2.8425,1.8405,-.7154;-3.4053,.4049,-.8483;-1.8195,-2.5831,-.6275;-1.3554,-1.8315,-1.0313;-1.2388,-2.8342,.1212;-2.6991,.7112,2.1477;-2.6329,1.5557,1.6589;-3.1897,.1151,1.5469;-3.8661,-1.0034,.2607;-4.7249,-1.4424,.2759;-3.2036,-1.681,-.0141;2.2611,-3.0151,-.1076;2.8899,-2.336,.2113;1.9144,-2.6355,-.9415;-.4149,.0597,-1.127;-1.3103,.4427,-1.2829;-.3486,-.067,-.1504;.0232,-3.0254,1.414;.0467,-3.7076,2.0956;.8802,-3.0826,.9202;-.1877,-.2756,1.5967;-.1768,-1.2509,1.6858;-1.0768,.0354,1.8849;1.3342,-1.6446,-2.3636;.6074,-1.0745,-2.0273;1.0024,-2.0624,-3.1675;2.2291,1.0773,1.68;1.381,.5918,1.7565;.8308,1.4088,-1.0519;2.8754,.4026,1.3895;1.834,1.7693,.0653; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF13 water 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:1.5443,2.0473,-.835;-1.5914,3.4661,.3994;.376,4.4926,.7965;3.9192,-.8364,.5218;4.8601,-.9327,.7136;3.4166,.2058,-1.9655;2.8584,.9534,-1.672;3.8606,-.4552,-.3878;2.7645,-.4686,-2.2428;-2.4662,3.0479,.5888;-3.0917,3.7755,.6928;-.0425,4.158,-.0065;.5497,3.4355,-.3198;-2.9568,1.1089,-1.3573;-2.8425,1.8405,-.7154;-3.4053,.4049,-.8483;-1.8195,-2.5831,-.6275;-1.3554,-1.8315,-1.0313;-1.2388,-2.8342,.1212;-2.6991,.7112,2.1477;-2.6329,1.5557,1.6589;-3.1897,.1151,1.5469;-3.8661,-1.0034,.2607;-4.7249,-1.4424,.2759;-3.2036,-1.681,-.0141;2.2611,-3.0151,-.1076;2.8899,-2.336,.2113;1.9144,-2.6355,-.9415;-.4149,.0597,-1.127;-1.3103,.4427,-1.2829;-.3486,-.067,-.1504;.0232,-3.0254,1.414;.0467,-3.7076,2.0956;.8802,-3.0826,.9202;-.1877,-.2756,1.5967;-.1768,-1.2509,1.6858;-1.0768,.0354,1.8849;1.3342,-1.6446,-2.3636;.6074,-1.0745,-2.0273;1.0024,-2.0624,-3.1675;2.2291,1.0773,1.68;1.381,.5918,1.7565;.8308,1.4088,-1.0519;2.8754,.4026,1.3895;1.834,1.7693,.0653; Optimization 15-agua/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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/water/CONF13/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 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 44 7 8 9 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 34 38 30 31 39 43 35 33 34 36 36 37 42 39 40 42 44 45 1.7838 0.9817 0.9857 0.9879 1.7443 0.9653 0.965 0.988 1.8452 1.8379 0.978 1.7672 0.9783 1.8556 0.9651 1.8167 1.8438 0.9853 0.98 0.9777 1.7777 1.8508 0.9713 0.9802 1.7623 1.8167 0.9781 0.9783 1.777 1.8338 0.9646 0.9868 0.9789 0.9796 1.7227 1.8278 0.9863 0.987 1.7726 1.8377 1.7668 0.9646 0.9908 1.8063 0.9795 0.985 1.7997 0.983 0.9648 0.9802 0.9784 1.8007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 9 9 9 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 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 38 38 38 41 41 41 43 45 45 8 27 44 27 44 44 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 42 37 42 42 28 39 40 39 40 40 44 45 45 99.4812 96.8658 103.4102 106.2258 119.7476 121.8156 97.2132 98.0961 108.0888 99.2876 103.3926 99.3649 105.9866 109.0935 122.2712 116.3676 119.2753 81.9542 109.2001 108.4742 104.9591 104.4841 98.2995 97.6587 103.4531 97.1175 109.3049 104.6641 101.1063 97.7721 82.2023 125.2677 100.8605 126.5112 111.501 106.8354 103.6407 110.3491 103.8476 105.4978 133.7678 109.683 112.4386 90.4762 95.7148 126.4549 104.6125 85.8011 106.8716 126.2407 103.1459 102.0364 99.7786 96.333 107.3276 117.5228 127.4935 92.7668 100.3753 126.421 106.4322 121.515 106.3726 104.6661 94.0417 98.2612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 4 6 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 4 1 10 4 6 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 4 1 2 8 9 13 15 16 19 21 22 25 27 28 30 31 34 36 37 39 42 43 44 45 2 8 9 13 15 16 19 21 22 25 27 28 30 31 34 36 37 39 42 43 44 45 12 6 38 12 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 29 41 41 12 6 38 12 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 29 41 41 9 2 2 14 1 4 1 4 1 1 2 3 2 1 1 4 2 4 1 2 7 2 9 2 2 14 1 4 1 4 1 1 2 3 2 1 1 4 2 4 1 2 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0711 168.8522 177.0021 175.0629 167.0243 169.2145 176.9788 171.1179 167.8539 171.6363 170.5141 177.1751 178.6229 173.1641 170.6906 172.8198 166.2515 170.9444 180.4832 169.5735 178.8135 178.0912 186.8847 188.9209 177.4203 173.7632 178.3876 181.398 184.8887 177.9221 176.4234 170.6716 176.5362 173.3833 180.6037 174.3939 168.1899 185.9974 180.8879 183.3592 191.7316 175.2003 172.4393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 43 43 45 45 13 13 13 45 45 45 13 13 43 43 5 5 27 27 44 44 5 5 8 8 44 44 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 43 43 43 30 30 30 31 31 31 43 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 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 35 35 35 12 12 12 12 29 29 29 29 29 29 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 38 38 38 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 42 45 42 45 42 45 28 39 40 28 39 40 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 42 31 36 42 19 33 36 19 33 36 9 39 40 9 39 40 36 37 42 36 37 42 36 37 42 9 28 40 9 28 40 9 28 40 31 37 42 31 37 42 31 37 42 44 45 44 45 44 45 20.2442 135.9543 -84.3601 31.35 23.4079 -81.9525 165.8201 121.582 16.2216 -96.0058 82.7955 -172.1494 -18.2405 86.8146 -125.141 130.4029 110.4756 6.0196 2.0941 -102.3619 -126.6692 125.9619 -14.9111 -122.2801 84.608 -22.7609 -144.9584 120.5947 101.5036 7.0567 2.5267 -91.9202 -111.309 -4.6768 113.9803 -11.452 95.1802 -146.1627 79.0508 -167.0008 -155.3867 -41.4384 -64.0127 49.9357 143.2564 44.5031 -95.6301 165.6166 22.4092 -76.344 -124.892 -24.8814 96.4629 -163.5265 -18.4523 81.5583 -16.8121 112.883 -127.3682 81.6213 -148.6836 -28.9348 53.1833 -165.3057 -41.5373 -52.2664 89.2446 -146.987 15.7965 -67.084 147.0952 121.1451 38.2646 -107.5562 -177.0427 -51.8019 50.2083 82.9246 -151.8346 -49.8245 13.1196 -115.2902 111.3955 -88.9143 142.6758 9.3615 -52.4865 -156.9727 48.6986 53.4839 -51.0023 154.6689 126.1487 -97.402 38.7034 17.0124 153.4618 -70.4328 15.1481 -85.6204 151.7605 128.3606 27.5921 -95.027 112.0337 1.6342 -128.1413 -41.5503 -151.9497 78.2748 -137.5591 112.0414 -17.7341 128.732 -137.6857 -4.9162 -86.54 7.0423 139.8118 4.7975 98.3797 -128.8508 -38.8349 63.3948 -137.4026 -173.0342 -70.8044 88.3981 65.0145 167.2442 -33.5533 -80.2903 17.7835 25.0675 123.1413 174.7016 -87.2246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00059 0.00070 0.00086 0.00098 0.00107 0.00125 0.00129 0.00146 0.00158 0.00181 0.00203 0.00235 0.00250 0.00272 0.00277 0.00287 0.00324 0.00364 0.00397 0.00411 0.00417 0.00455 0.00468 0.00479 0.00498 0.00517 0.00532 0.00554 0.00583 0.00620 0.00655 0.00668 0.00687 0.00699 0.00724 0.00743 0.00766 0.00797 0.00823 0.00852 0.00876 0.00885 0.00922 0.00932 0.00961 0.00972 0.00976 0.00998 0.01034 0.01072 0.01081 0.01109 0.01125 0.01141 0.01165 0.01188 0.01219 0.01273 0.01307 0.01339 0.01351 0.01356 0.01385 0.01423 0.01441 0.01459 0.01499 0.01544 0.01591 0.01598 0.01694 0.01699 0.01733 0.01833 0.01895 0.01904 0.01941 0.02091 0.02286 0.02868 0.02979 0.03499 0.03667 0.03975 0.04065 0.04225 0.04385 0.04402 0.04484 0.04638 0.04783 0.05063 0.05450 0.05570 0.05779 0.05974 0.06169 0.07941 0.31600 0.34076 0.36391 0.38848 0.39296 0.39991 0.40433 0.41428 0.42181 0.42534 0.43373 0.44118 0.44406 0.44634 0.44879 0.45134 0.45337 0.45554 0.45813 0.46393 0.47167 0.47432 0.48088 0.49584 0.52534 0.52668 0.52736 0.52832 0.52838 0.52869 Angle between quadratic step and forces= 66.42 degrees. 1 2 3 0.00120209 0.00000255 0.00000000 0.00000290 0.00000101 0.00000101 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 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3.37084 1.85520 1.86270 1.86683 3.29632 1.82424 1.82367 1.86709 3.48692 3.47310 1.84819 3.33954 1.84865 3.50661 1.82370 3.43311 3.48424 1.86192 1.85190 1.84755 3.35939 3.49756 1.83551 1.85237 3.33023 3.43306 1.84826 1.84864 3.35805 3.46533 1.82279 1.86470 1.84980 1.85126 3.25544 3.45400 1.86377 1.86520 3.34978 3.47279 3.33875 1.82291 1.87228 3.41332 1.85098 1.86135 3.40091 1.85765 1.82330 1.85227 1.84892 3.40281 1.73628 1.69063 1.80485 1.85399 2.08999 2.12608 1.69669 1.71210 1.88651 1.73290 1.80454 1.73424 1.84982 1.90404 2.13403 2.03100 2.08175 1.43037 1.90590 1.89323 1.83188 1.82359 1.71565 1.70447 1.80560 1.69502 1.90773 1.82673 1.76464 1.70644 1.43470 2.18633 1.76035 2.20804 1.94606 1.86463 1.80887 1.92595 1.81248 1.84128 2.33469 1.91433 1.96242 1.57911 1.67054 2.20705 1.82583 1.49751 1.86526 2.20332 1.80024 1.78087 1.74147 1.68133 1.87322 2.05116 2.22518 1.61909 1.75188 2.20646 1.85759 2.12084 1.85655 1.82677 1.64134 1.71498 3.10284 2.98575 2.94703 3.08927 3.05542 2.91512 2.95335 3.08886 2.98657 2.92960 2.99562 2.97603 3.09229 3.11756 3.02228 2.97911 3.01627 2.90164 2.98354 3.15003 2.95962 3.12088 3.10828 3.26175 3.29729 3.09657 3.03274 3.11345 3.16599 3.22692 3.10533 3.07917 2.97878 3.08114 3.02611 3.15213 3.04375 2.93547 3.24627 3.15709 3.20022 3.34635 3.05782 3.00963 0.35333 2.37285 -1.47236 0.54716 0.40854 -1.43034 2.89411 2.12201 0.28312 -1.67562 1.44505 -3.00457 -0.31836 1.51520 -2.18412 2.27596 1.92816 0.10506 0.03655 -1.78655 -2.21079 2.19845 -0.26025 -2.13419 1.47669 -0.39725 -2.53000 2.10477 1.77157 0.12316 0.04410 -1.60431 -1.94271 -0.08163 1.98933 -0.19988 1.66121 -2.55102 1.37970 -2.91471 -2.71201 -0.72324 -1.11723 0.87154 2.50030 0.77673 -1.66906 2.89055 0.39112 -1.33245 -2.17978 -0.43426 1.68359 -2.85408 -0.32205 1.42346 -0.29343 1.97018 -2.22299 1.42456 -2.59502 -0.50501 0.92822 -2.88513 -0.72496 -0.91222 1.55761 -2.56541 0.27570 -1.17084 2.56730 2.11438 0.66784 -1.87721 -3.08998 -0.90411 0.87630 1.44731 -2.65001 -0.86960 0.22898 -2.01219 1.94422 -1.55185 2.49016 0.16339 -0.91606 -2.73969 0.84995 0.93347 -0.89016 2.69948 2.20171 -1.69998 0.67550 0.29692 2.67841 -1.22928 0.26438 -1.49436 2.64872 2.24032 0.48157 -1.65853 1.95536 0.02852 -2.23649 -0.72519 -2.65202 1.36615 -2.40086 1.95549 -0.30952 2.24680 -2.40307 -0.08580 -1.51041 0.12291 2.44018 0.08373 1.71705 -2.24887 -0.67780 1.10645 -2.39813 -3.02002 -1.23577 1.54284 1.13472 2.91896 -0.58562 -1.40133 0.31038 0.43751 2.14922 3.04912 -1.52236 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.91170 1.55703 -2.56512 0.27530 -1.17241 2.56579 2.11439 0.66668 -1.87830 -3.08898 -0.90287 0.87707 1.44747 -2.64961 -0.86967 0.22955 -2.01200 1.94452 -1.55074 2.49089 0.16422 -0.91622 -2.73999 0.85075 0.93327 -0.89051 2.70023 2.20195 -1.69915 0.67666 0.29713 2.67921 -1.22817 0.26405 -1.49464 2.65258 2.24010 0.48141 -1.65457 1.95586 0.02885 -2.23737 -0.72398 -2.65099 1.36597 -2.40061 1.95556 -0.31066 2.24612 -2.40344 -0.09285 -1.51186 0.12176 2.43236 0.08283 1.71644 -2.25615 -0.67814 1.10642 -2.39899 -3.02068 -1.23613 1.54166 1.13398 2.91853 -0.58687 -1.40053 0.31091 0.43843 2.14987 3.04902 -1.52273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.009461 0.001202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.762324e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1457.5629238367 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) -0.0503634177 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.656481 0.000000 3.163261 2.254367 0.000000 3.974506 6.992446 6.405306 0.000000 4.719458 7.814814 7.039049 0.965045 0.000000 2.859093 6.426725 5.937172 2.743243 3.249267 0.000000 1.903704 5.514159 4.978140 3.023464 3.640810 0.978019 0.000000 3.439084 6.761725 6.166451 0.988020 1.562161 1.767206 2.153467 0.000000 3.130619 6.437266 6.289380 3.018589 3.653449 0.978266 1.535167 2.154680 0.000000 4.371789 0.987886 3.195029 7.474361 8.338815 7.014915 6.152214 7.297499 6.909763 0.000000 5.178121 1.559617 3.542569 8.393526 9.241123 7.884548 6.997126 8.209734 7.805461 0.965062 0.000000 2.767544 1.744339 0.965347 6.396709 7.104170 5.605553 4.632333 6.054772 5.855418 2.731468 3.151641 0.000000 1.783773 2.258920 1.547163 5.505559 6.223279 4.621491 3.649602 5.109197 4.883219 3.173535 3.794788 0.985283 0.000000 4.627413 3.241418 5.214949 7.388798 8.340279 6.465673 5.825745 7.061318 6.000480 2.790695 3.366264 4.428846 4.334148 0.000000 4.393267 2.334640 4.435986 7.376799 8.310398 6.588675 5.848247 7.092836 6.253280 1.816723 2.406068 3.703121 3.769255 0.979984 0.000000 5.214982 3.770694 5.806288 7.554235 8.517359 6.915603 6.341374 7.331061 6.385468 3.151671 3.719441 5.109094 5.010580 0.977680 1.547739 0.000000 5.727011 6.139995 7.544089 6.107806 7.009976 6.081543 5.956554 6.070355 5.300367 5.797061 6.617599 6.998952 6.475440 3.931465 4.541182 3.389868 0.000000 4.846790 5.492468 6.806782 5.587855 6.518052 5.272094 5.091345 5.432746 4.505423 5.259961 6.117582 6.216693 5.645933 3.363949 3.974237 3.039190 0.971312 0.000000 5.699841 6.316287 7.532917 5.545864 6.415807 5.938689 5.860691 5.649966 5.216396 6.026964 6.888192 7.094879 6.534663 4.548069 5.012421 4.015598 0.980231 1.532096 0.000000 5.356155 3.445751 5.057795 6.988667 7.867726 7.387543 6.747968 7.128760 7.107782 2.818654 3.414784 4.855793 4.905653 3.536891 3.081143 3.093318 4.396324 4.286838 4.336931 0.000000 4.889777 2.514055 4.292121 7.067214 7.951781 7.180138 6.450727 7.099143 6.960860 1.843778 2.463961 4.031792 4.192563 3.066254 2.400488 2.864803 4.797792 4.510240 4.855843 0.978055 0.000000 5.640685 3.885930 5.695591 7.245212 8.160363 7.482502 6.902416 7.333125 7.082053 3.169049 3.759974 5.353759 5.337850 3.078313 2.866282 2.422255 3.726308 3.714949 3.812719 0.978258 1.548550 0.000000 6.307153 5.016978 6.963383 7.791559 8.738287 7.710808 7.265260 7.773266 7.107729 4.298922 4.860444 6.428955 6.288123 2.811876 3.176250 1.850827 2.733690 2.942627 3.205370 2.803991 3.166200 1.833774 0.000000 7.260499 5.824714 7.843102 8.668858 9.608532 8.603745 8.187833 8.667521 7.961407 5.036137 5.483356 7.305397 7.209030 3.507502 3.911993 2.533298 3.249397 3.635093 3.756893 3.499329 3.908691 2.529421 0.964580 0.000000 6.092341 5.409539 7.182204 7.192740 8.130985 7.155068 6.814435 7.179496 6.485043 4.823922 5.503215 6.639764 6.352911 3.106210 3.608795 2.255540 1.762283 2.115011 2.282249 3.263518 3.687965 2.379670 0.986754 1.566981 0.000000 5.164318 7.556782 7.793307 2.809283 3.430037 3.893727 4.307279 3.031493 3.361140 7.719588 8.683544 7.534520 6.677105 6.767182 7.070539 6.659770 4.136248 3.915783 3.512001 6.601141 6.925568 6.499709 6.459549 7.171112 5.625966 0.000000 4.703015 7.333638 7.300097 1.845196 2.470456 3.387730 3.790484 2.199716 3.086385 7.603718 8.565081 7.128648 6.250495 6.964973 7.152751 6.947244 4.789915 4.452095 4.159574 6.653716 6.909544 6.689752 6.886387 7.667325 6.132735 0.978870 0.000000 4.698551 7.163688 7.496421 3.065480 3.783618 3.373144 3.782135 2.974537 2.666745 7.337051 8.296479 7.131220 6.253446 6.158018 6.535541 6.127913 3.747477 3.368394 3.333343 6.482884 6.708630 6.309455 6.125668 6.854631 5.288194 0.979644 1.539541 0.000000 2.806038 3.913782 4.896459 4.722911 5.674336 3.924848 3.436548 4.369311 3.410696 4.010128 4.927817 4.264924 3.602451 2.759522 3.038715 3.023139 3.034323 2.114332 3.257517 4.045469 3.862458 3.853855 3.868772 4.775038 3.470707 4.201715 4.295568 3.567077 0.000000 3.305129 3.471373 4.854799 5.678091 6.629590 4.781756 4.217818 5.324003 4.284382 3.409801 4.264279 4.127925 3.652937 1.777710 2.150249 2.139948 3.137554 2.288471 3.565723 3.710816 3.412077 3.412797 3.317607 4.200378 3.115239 5.108054 5.253101 4.471035 0.986267 0.000000 2.919223 3.785437 4.712860 4.388451 5.350415 4.188785 3.693438 4.233739 3.772476 3.838352 4.795764 4.238441 3.619794 3.105093 3.190134 3.170627 2.953325 2.214311 2.919510 3.378093 3.335309 3.314424 3.663182 4.607102 3.282478 3.937493 3.970803 3.513461 0.987020 1.570716 0.000000 5.753586 6.765810 7.551546 4.557100 5.316544 5.777276 5.778621 4.957664 5.236854 6.615366 7.514922 7.322757 6.710178 5.801045 6.035171 5.351536 2.785469 3.050494 1.816696 4.680947 5.301059 4.494754 4.532696 5.132783 3.776094 2.706212 3.184298 3.045815 4.020750 4.591179 3.367164 0.000000 6.629468 7.551367 8.309002 5.071229 5.725258 6.569881 6.620052 5.593882 6.058017 7.363586 8.234914 8.142121 7.557202 6.643914 6.857893 6.123324 3.487467 3.906830 2.512668 5.202708 5.922305 5.038700 5.098028 5.586661 4.372907 3.199528 3.676337 3.723087 4.979038 5.520918 4.295921 0.964640 0.000000 5.462328 7.018956 7.592927 3.799970 4.528131 5.057065 5.188598 4.182925 4.515337 6.992225 7.928442 7.357683 6.643203 6.121885 6.385163 5.801314 3.151736 3.220509 2.278197 5.358268 5.865259 5.213627 5.223587 5.875607 4.417560 1.722704 2.258026 2.176063 3.967650 4.698866 3.427838 0.990768 1.570642 0.000000 3.782660 4.171818 4.867577 4.282186 5.166457 5.090367 4.633949 4.512137 4.847175 4.153641 5.065640 4.716716 4.241308 4.279035 4.107455 4.097998 3.596444 3.269667 3.135001 2.753986 3.055527 3.027689 3.980614 4.867441 3.696681 4.050440 3.954273 4.053432 2.753597 3.173009 1.766793 2.763956 3.476051 3.078545 0.000000 4.493828 5.089863 5.838185 4.278310 5.139679 5.325972 5.034464 4.607955 4.969637 4.992496 5.894694 5.669039 5.149056 4.749455 4.735900 4.425673 3.134411 3.018087 2.466254 3.228877 3.729690 3.311059 3.962781 4.765511 3.498049 3.503049 3.571505 3.632118 3.112250 3.600869 2.191514 1.806253 2.500640 2.249041 0.979497 0.000000 4.279678 3.773792 4.812694 5.251522 6.128294 5.919875 5.383307 5.457441 5.661095 3.561691 4.412376 4.652194 4.366580 3.898494 3.624581 3.609512 3.704042 3.473746 3.372099 1.777002 2.187215 2.141236 3.390763 4.252199 3.327964 4.941312 4.915156 4.906008 3.083824 3.202377 2.164000 3.286329 3.913653 3.805533 0.984986 1.582501 0.000000 4.001360 6.504889 6.969197 3.957386 4.733691 2.814054 3.090465 3.420659 1.855618 6.721598 7.635920 6.412589 5.531752 5.196816 5.683960 5.381391 3.720330 3.007297 3.769524 6.493809 6.493106 6.233304 5.860217 6.612179 5.110112 2.797647 3.086777 1.827776 2.737404 3.538095 3.196777 4.230296 5.079133 3.613445 4.458066 4.339968 5.165735 0.000000 3.470593 5.598353 6.246611 4.185991 5.061414 3.087807 3.050495 3.695190 2.250931 5.769382 6.678662 5.646687 4.822791 4.233150 4.703217 4.436259 3.182008 2.327546 3.334746 5.617169 5.568270 5.348627 5.025228 5.820114 4.352538 3.191482 3.436884 2.307301 1.772627 2.556097 2.334963 3.998679 4.923947 3.576889 3.795214 3.799044 4.401522 0.983026 0.000000 4.756439 7.072169 7.685929 4.860239 5.587594 3.523923 3.843973 4.298723 2.549549 7.228861 8.108252 7.055261 6.208164 5.385970 6.002364 5.558201 3.832224 3.189933 4.053862 7.045954 7.042728 6.673852 6.047892 6.711439 5.270648 3.443129 3.879936 2.472925 3.267392 3.895586 3.861368 4.782909 5.596412 4.214841 5.225568 5.059949 5.852362 0.964846 1.559482 0.000000 2.781199 4.684313 3.984797 2.803644 3.449138 3.931848 3.412850 3.047348 4.250368 5.207642 6.046901 4.182674 3.518624 6.009923 5.660491 6.212133 5.925735 5.353580 5.454861 4.963868 4.885484 5.505149 6.595110 7.528502 6.323957 4.465863 3.774166 4.555869 3.988115 4.659253 3.362171 4.665723 5.275513 4.438622 2.770944 3.347952 3.472242 4.955850 4.583039 5.904321 0.000000 2.976740 4.351876 4.140963 3.163390 3.939045 4.259814 3.750772 3.441337 4.362777 4.711356 5.592132 4.225150 3.617834 5.364653 5.050496 5.452408 5.099724 4.597008 4.612491 4.100589 4.129160 4.600284 5.684618 6.603986 5.414769 4.154404 3.638201 4.240189 3.438443 4.062440 2.657424 3.878844 4.514499 3.801516 1.799686 2.414012 2.523293 4.688210 4.206237 5.606640 0.980178 0.000000 0.981732 3.493744 3.623974 4.129848 4.983474 2.994673 2.168668 3.618674 2.946584 4.030981 4.902121 3.068139 2.173147 3.811672 3.713826 4.358173 4.810337 3.908840 4.864335 4.815022 4.400788 4.958982 5.440853 6.384206 5.186544 4.744243 4.456318 4.188354 1.837719 2.360271 2.093220 5.137574 6.057952 4.905481 3.299886 3.947655 3.761612 3.361147 2.677346 4.068711 3.086799 2.976122 0.000000 3.070033 5.506166 4.829723 1.837883 2.485800 3.404082 3.110724 2.205781 3.737064 6.014238 6.889640 4.956337 4.186754 6.485193 6.260362 6.667436 5.918212 5.362026 5.386268 5.634296 5.634109 6.073935 6.978501 7.899928 6.577688 3.781440 2.981354 3.948058 4.156452 4.966209 3.603617 4.459507 5.039275 4.043232 3.144129 3.483918 4.000014 4.544487 4.358929 5.509180 0.978407 1.550369 3.339627 0.000000 0.985700 3.837224 3.174372 3.368449 4.108407 3.012152 2.175614 3.043144 3.346881 4.516659 5.355395 3.038402 2.138652 5.040905 4.741670 5.490522 5.724604 4.933548 5.535034 5.099523 4.747413 5.492600 6.341705 7.306025 6.106387 4.806493 4.241425 4.519060 3.066127 3.669269 2.860414 5.299729 6.108450 5.018087 3.257901 3.973773 3.845788 4.219461 3.737705 5.081740 1.800687 2.109982 1.544104 2.169343 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:-.6887,2.527,.6282;2.8881,2.5355,-.1312;1.5635,4.2366,-.7899;-3.8066,.7581,-1.0881;-4.673,1.0327,-1.4126;-3.2723,1.6272,1.4584;-2.4291,2.0796,1.2565;-3.7248,1.1254,-.1746;-2.9858,.7632,1.8167;3.5416,1.7978,-.2;4.4124,2.2138,-.205;1.702,3.8002,.0599;.8352,3.3851,.2769;2.9538,-.0882,1.771;3.2274,.5996,1.1288;3.15,-.9341,1.3218;.5535,-3.0596,.8404;.3762,-2.1686,1.1839;.0278,-3.0941,.0138;3.0354,-.5081,-1.7399;3.2447,.3149,-1.2546;3.1628,-1.222,-1.0833;3.1588,-2.458,.2714;3.766,-3.2006,.3724;2.2511,-2.8059,.4409;-3.2519,-1.8678,-.258;-3.5099,-1.0106,-.6541;-2.8991,-1.6191,.6214;.2608,-.0574,1.1695;1.2046,-.0527,1.4556;.2823,-.1912,.1918;-1.0191,-2.8291,-1.4471;-1.2194,-3.4763,-2.1338;-1.8864,-2.521,-1.0805;.2893,-.3972,-1.5629;-.096,-1.2919,-1.6651;1.2588,-.4758,-1.7182;-2.1709,-.8754,2.1239;-1.2393,-.6543,1.9013;-2.1443,-1.3539,2.9613;-1.3558,1.7949,-1.9706;-.7685,1.0111,-1.9324;-.3239,1.669,.9358;-2.2497,1.4441,-1.7833;-.9404,2.3461,-.3075; 0.3346804 0.2479936 0.1910099 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= 7.58D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23065535554 -1147.23065536 1 1.143308831576e+03 -5.626110456377e+03 1.878044269631e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. 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= 6.67D+01 1.40D+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= 2.00D+00 1.33D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.16D-02 1.09D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.84D-05 5.80D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-07 1.79D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.12D-10 6.99D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.71D-14 2.00D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.85D-16 1.27D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 4.76D-16 3.35D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.93D-16 1.48D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.33D-15 4.49D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 5.42D-16 2.32D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.63D-15 3.12D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 5.94D-16 1.91D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 1.49D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 778 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.687 0.098 170.208 0.555 -0.851 163.556 160.290 -0.229 158.160 1.160 -1.202 151.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19712.800S Thu Jul 18 11:16:01 2024 -19.13040 -19.12876 -19.12847 -19.12798 -19.12789 -19.12450 -19.12094 -19.12004 -19.11852 -19.11763 -19.11693 -19.11502 -19.11403 -19.11335 -19.11155 -1.03037 -1.02436 -1.02264 -1.01892 -1.01764 -1.01565 -1.01262 -1.00733 -1.00412 -1.00357 -1.00040 -0.99735 -0.99324 -0.99269 -0.98628 -0.54664 -0.54458 -0.54191 -0.53959 -0.53691 -0.53124 -0.52997 -0.52881 -0.52864 -0.52545 -0.52400 -0.52279 -0.52144 -0.52012 -0.51941 -0.44591 -0.43938 -0.43630 -0.42083 -0.41816 -0.41617 -0.40802 -0.40048 -0.39436 -0.39291 -0.39215 -0.38384 -0.37967 -0.37168 -0.36363 -0.33141 -0.33037 -0.32979 -0.32726 -0.32624 -0.32594 -0.32425 -0.32243 -0.32045 -0.31850 -0.31699 -0.31637 -0.31574 -0.31345 -0.31176 -0.00093 0.02537 0.03099 0.04478 0.05439 0.06284 0.07261 0.07648 0.08166 0.09315 0.10014 0.10661 0.10899 0.11055 0.11581 0.12161 0.12505 0.13308 0.13468 0.14227 0.14689 0.15073 0.15177 0.15823 0.16428 0.16990 0.17262 0.17390 0.18117 0.18269 0.18931 0.19229 0.19470 0.19923 0.20431 0.20986 0.21107 0.21414 0.22015 0.22261 0.22815 0.23104 0.23387 0.23783 0.23944 0.24009 0.24649 0.25287 0.25467 0.25939 0.26024 0.26386 0.26634 0.27194 0.27322 0.27572 0.27930 0.28107 0.28457 0.28642 0.28743 0.29025 0.29414 0.29796 0.29839 0.30075 0.30460 0.30900 0.31769 0.33173 0.33810 0.34129 0.35470 0.36649 0.37638 0.40066 0.41581 0.42576 0.44015 0.44733 0.44900 0.46605 0.47709 0.48336 0.48797 0.50096 0.50520 0.51294 0.51955 0.52839 0.53415 0.54236 0.54535 0.55213 0.55805 0.56134 0.56742 0.56945 0.57982 0.58431 0.59469 0.60023 0.60687 0.61245 0.61696 0.62031 0.62958 0.63871 0.64710 0.65024 0.66007 0.66280 0.67594 0.67876 0.69575 0.70206 0.71988 0.72597 0.72987 0.76860 0.93881 0.94881 0.95328 0.96038 0.97347 0.97376 0.98317 0.99194 0.99280 1.00192 1.00806 1.01294 1.01889 1.02839 1.03000 1.03406 1.03923 1.04520 1.04858 1.05459 1.06086 1.06617 1.07566 1.07753 1.08030 1.08618 1.09026 1.09410 1.09801 1.10348 1.10551 1.11431 1.11910 1.12523 1.12765 1.13638 1.13684 1.14566 1.14891 1.15577 1.16951 1.17842 1.18846 1.20940 1.22139 1.25246 1.26329 1.26936 1.28086 1.28601 1.28878 1.29589 1.30444 1.30577 1.31040 1.31884 1.32259 1.32803 1.33667 1.34772 1.35464 1.35804 1.36829 1.37485 1.37835 1.39151 1.40100 1.40628 1.42011 1.42390 1.43014 1.43534 1.44200 1.45378 1.46790 1.47510 1.48602 1.49744 1.50242 1.50454 1.51160 1.52242 1.52790 1.53421 1.54736 1.55983 1.57003 1.57460 1.58024 1.58801 1.59737 1.60916 1.61383 1.62977 1.63324 1.64206 1.65178 1.66414 1.67643 1.68925 1.69284 1.70825 1.71128 1.71520 1.72726 1.74208 1.74923 1.75295 1.76576 1.76958 1.77675 1.78114 1.80128 1.80683 1.82664 1.83106 1.83919 1.86780 1.87525 1.90139 2.03475 2.03912 2.04546 2.05099 2.06123 2.06758 2.15346 2.16421 2.21121 2.22892 2.24047 2.27837 2.29052 2.31579 2.32998 2.33493 2.34346 2.35830 2.36695 2.36862 2.37598 2.38300 2.38896 2.40853 2.44005 2.44075 2.44903 2.45745 2.48545 2.52406 2.53435 2.54796 2.57200 2.57507 2.58229 2.60368 2.67824 2.68071 2.69191 2.70517 2.70895 2.71816 2.72508 2.72999 2.73621 2.74347 2.75920 2.76861 2.77337 2.78045 2.80113 2.81309 2.82702 2.84394 2.85290 2.86292 2.88887 2.90038 2.90514 2.95710 3.07188 3.07607 3.08053 3.08612 3.08661 3.09002 3.09533 3.09964 3.10470 3.10727 3.11448 3.11826 3.12907 3.13327 3.13745 3.13817 3.14520 3.14991 3.15431 3.15920 3.16262 3.17077 3.17252 3.17648 3.18428 3.18700 3.19988 3.20146 3.20868 3.21834 3.29946 3.30760 3.31128 3.31719 3.32146 3.32413 3.33146 3.34055 3.35823 3.36215 3.36632 3.37465 3.38080 3.39062 3.41695 3.68773 3.69191 3.70268 3.70719 3.71939 3.72873 3.73102 3.74100 3.74838 3.75138 3.75808 3.76000 3.79063 3.82139 3.85715 3.91433 3.91732 3.91866 3.92624 3.92650 3.93385 3.94087 3.94804 3.95236 3.95766 3.95977 3.97107 3.97827 3.98220 4.00123 5.00360 5.00463 5.01894 5.02578 5.02795 5.03806 5.03998 5.04630 5.04794 5.06044 5.06567 5.07110 5.14243 5.18954 5.21568 5.36284 5.40341 5.41058 5.41986 5.43280 5.44275 5.44714 5.45738 5.46196 5.47232 5.48855 5.51838 5.52234 5.54159 5.57928 5.65661 5.66660 5.66865 5.67151 5.67484 5.67630 5.69729 5.70608 5.71245 5.72774 5.74337 5.76076 5.77126 5.80155 5.80953 49.88402 49.90486 49.90773 49.91496 49.92123 49.92354 49.92890 49.93451 49.94076 49.94504 49.95815 49.96230 49.97236 49.97796 50.00284 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 -0.841132 0.437876 0.314710 -0.760695 0.346886 -0.750868 0.387015 0.410246 0.365887 -0.784706 0.345743 -0.753880 0.447044 -0.766984 0.388245 0.372848 -0.695740 0.323073 0.395241 -0.758482 0.392707 0.379334 -0.770134 0.363043 0.397347 -0.723851 0.368953 0.361877 -0.878780 0.479210 0.426010 -0.805077 0.355701 0.421429 -0.851253 0.416468 0.435685 -0.718409 0.363161 0.349315 -0.763380 0.379221 0.412743 0.384269 0.402086 -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 -0.026304 -0.003564 0.002034 -0.001087 0.007874 -0.005891 0.022574 0.013559 -0.009744 0.006979 0.026440 -0.027947 0.000900 -0.005933 0.000109 -0.00000 5.90470709e-01 -1.59370827e+00 -4.20454613e-01 1.73687347e+02 9.76380331e-02 1.70208388e+02 5.54730451e-01 -8.51243269e-01 1.63556071e+02 -14.3426 -5.9387 -0.0009 -0.0007 0.0000 3.5411 24.5749 37.4706 42.4300 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 24.2510 37.2653 42.3926 46.9041 51.6294 54.8754 57.3365 61.7282 67.0914 70.9648 72.9185 74.5589 83.2553 88.0813 93.3555 123.8934 139.7373 148.2403 155.5159 162.0658 165.4274 169.6119 176.2631 182.1393 190.3505 196.3923 200.7099 206.2653 208.3637 213.9414 218.6782 223.8827 227.2952 228.7854 231.1105 237.0994 242.5327 244.7787 252.7199 254.7369 264.6916 270.5437 276.9599 279.8479 291.8769 390.8109 417.0416 427.5141 439.9721 454.9355 487.5921 494.9166 500.4310 519.2571 526.6702 539.5116 549.4306 554.4174 572.8885 591.5730 596.4857 598.2962 624.0545 633.1299 643.1748 656.4368 669.5442 675.7413 685.1935 695.6939 710.9138 725.5540 741.6130 747.2908 765.1626 783.4889 794.9423 801.0526 817.1910 834.2249 850.6005 878.9374 905.4580 929.0793 1593.7423 1602.8342 1603.7508 1610.0514 1616.2708 1626.6182 1628.0326 1638.8674 1642.2437 1648.6526 1651.8293 1652.3990 1659.4214 1661.6068 1681.3741 3258.1818 3306.2476 3317.2102 3318.1412 3340.3446 3345.7194 3361.5284 3385.7170 3412.0838 3433.7054 3478.7979 3487.8359 3498.9274 3500.1370 3508.0285 3520.1229 3527.7025 3532.8106 3545.1059 3546.9884 3548.0166 3568.2700 3572.7694 3715.4773 3823.8818 3829.7498 3831.5144 3835.6566 3836.5084 3837.2994 4.6210 6.1480 6.2617 6.5305 6.4007 6.4905 6.4487 6.5971 6.4277 6.6835 7.1001 6.8984 6.2996 7.0050 6.5578 5.5524 5.8747 5.0309 4.6102 2.4226 1.9622 3.5195 4.5686 4.1404 3.9364 3.9785 4.2117 4.7649 3.2267 4.7867 4.8323 3.3126 1.9468 2.0468 4.1731 1.4175 2.6322 4.1977 1.5510 2.9206 1.8149 5.4301 5.3209 3.6094 5.0085 1.1016 1.0706 1.0566 1.0552 1.0531 1.0519 1.0685 1.0522 1.0301 1.0333 1.0318 1.0356 1.0363 1.0402 1.0556 1.0421 1.0437 1.0511 1.0389 1.0535 1.0557 1.0494 1.0435 1.0459 1.0622 1.0503 1.0578 1.0443 1.0534 1.0464 1.0390 1.0392 1.0326 1.0373 1.0377 1.0366 1.0279 1.0334 1.0326 1.0729 1.0764 1.0733 1.0738 1.0767 1.0728 1.0682 1.0714 1.0712 1.0717 1.0705 1.0682 1.0705 1.0698 1.0685 1.0666 1.0599 1.0633 1.0632 1.0693 1.0692 1.0630 1.0723 1.0703 1.0632 1.0665 1.0664 1.0568 1.0601 1.0515 1.0677 1.0714 1.0644 1.0521 1.0677 1.0780 1.0819 1.0822 1.0664 1.0667 1.0670 1.0668 1.0669 1.0677 1.0674 0.0016 0.0050 0.0066 0.0085 0.0101 0.0115 0.0125 0.0148 0.0170 0.0198 0.0222 0.0226 0.0257 0.0320 0.0337 0.0502 0.0676 0.0651 0.0657 0.0375 0.0316 0.0597 0.0836 0.0809 0.0840 0.0904 0.1000 0.1194 0.0825 0.1291 0.1361 0.0978 0.0593 0.0631 0.1313 0.0469 0.0912 0.1482 0.0584 0.1117 0.0749 0.2342 0.2405 0.1665 0.2514 0.0991 0.1097 0.1138 0.1203 0.1284 0.1473 0.1542 0.1552 0.1636 0.1689 0.1769 0.1842 0.1877 0.2011 0.2176 0.2185 0.2201 0.2412 0.2454 0.2568 0.2680 0.2772 0.2807 0.2893 0.3029 0.3127 0.3281 0.3384 0.3466 0.3610 0.3758 0.3869 0.3904 0.4081 0.4255 0.4419 0.4678 0.4992 0.5252 1.6057 1.6292 1.6265 1.6401 1.6572 1.6724 1.6682 1.6955 1.7022 1.7162 1.7210 1.7185 1.7369 1.7402 1.7797 6.6713 6.8260 6.8937 6.8970 7.0296 7.0518 7.0773 7.2421 7.3415 7.3856 7.6047 7.6436 7.6225 7.6516 7.6237 7.7950 7.8555 7.8271 7.7908 7.9141 7.9955 8.1160 8.1391 8.6736 9.1900 9.2204 9.2269 9.2481 9.2592 9.2602 7.4030 3.1005 1.4520 2.6096 1.4640 1.9333 3.6311 2.5223 0.3564 3.4903 0.7807 3.6852 0.9137 8.2287 3.4265 3.0501 22.4181 26.1643 16.4859 43.5544 19.0605 4.5588 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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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1457.5629238367 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) -0.0503634177 PCM SMD-Coulomb. 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5.922305 5.038700 5.098028 5.586661 4.372907 3.199528 3.676337 3.723087 4.979038 5.520918 4.295921 0.964640 0.000000 5.462328 7.018956 7.592927 3.799970 4.528131 5.057065 5.188598 4.182925 4.515337 6.992225 7.928442 7.357683 6.643203 6.121885 6.385163 5.801314 3.151736 3.220509 2.278197 5.358268 5.865259 5.213627 5.223587 5.875607 4.417560 1.722704 2.258026 2.176063 3.967650 4.698866 3.427838 0.990768 1.570642 0.000000 3.782660 4.171818 4.867577 4.282186 5.166457 5.090367 4.633949 4.512137 4.847175 4.153641 5.065640 4.716716 4.241308 4.279035 4.107455 4.097998 3.596444 3.269667 3.135001 2.753986 3.055527 3.027689 3.980614 4.867441 3.696681 4.050440 3.954273 4.053432 2.753597 3.173009 1.766793 2.763956 3.476051 3.078545 0.000000 4.493828 5.089863 5.838185 4.278310 5.139679 5.325972 5.034464 4.607955 4.969637 4.992496 5.894694 5.669039 5.149056 4.749455 4.735900 4.425673 3.134411 3.018087 2.466254 3.228877 3.729690 3.311059 3.962781 4.765511 3.498049 3.503049 3.571505 3.632118 3.112250 3.600869 2.191514 1.806253 2.500640 2.249041 0.979497 0.000000 4.279678 3.773792 4.812694 5.251522 6.128294 5.919875 5.383307 5.457441 5.661095 3.561691 4.412376 4.652194 4.366580 3.898494 3.624581 3.609512 3.704042 3.473746 3.372099 1.777002 2.187215 2.141236 3.390763 4.252199 3.327964 4.941312 4.915156 4.906008 3.083824 3.202377 2.164000 3.286329 3.913653 3.805533 0.984986 1.582501 0.000000 4.001360 6.504889 6.969197 3.957386 4.733691 2.814054 3.090465 3.420659 1.855618 6.721598 7.635920 6.412589 5.531752 5.196816 5.683960 5.381391 3.720330 3.007297 3.769524 6.493809 6.493106 6.233304 5.860217 6.612179 5.110112 2.797647 3.086777 1.827776 2.737404 3.538095 3.196777 4.230296 5.079133 3.613445 4.458066 4.339968 5.165735 0.000000 3.470593 5.598353 6.246611 4.185991 5.061414 3.087807 3.050495 3.695190 2.250931 5.769382 6.678662 5.646687 4.822791 4.233150 4.703217 4.436259 3.182008 2.327546 3.334746 5.617169 5.568270 5.348627 5.025228 5.820114 4.352538 3.191482 3.436884 2.307301 1.772627 2.556097 2.334963 3.998679 4.923947 3.576889 3.795214 3.799044 4.401522 0.983026 0.000000 4.756439 7.072169 7.685929 4.860239 5.587594 3.523923 3.843973 4.298723 2.549549 7.228861 8.108252 7.055261 6.208164 5.385970 6.002364 5.558201 3.832224 3.189933 4.053862 7.045954 7.042728 6.673852 6.047892 6.711439 5.270648 3.443129 3.879936 2.472925 3.267392 3.895586 3.861368 4.782909 5.596412 4.214841 5.225568 5.059949 5.852362 0.964846 1.559482 0.000000 2.781199 4.684313 3.984797 2.803644 3.449138 3.931848 3.412850 3.047348 4.250368 5.207642 6.046901 4.182674 3.518624 6.009923 5.660491 6.212133 5.925735 5.353580 5.454861 4.963868 4.885484 5.505149 6.595110 7.528502 6.323957 4.465863 3.774166 4.555869 3.988115 4.659253 3.362171 4.665723 5.275513 4.438622 2.770944 3.347952 3.472242 4.955850 4.583039 5.904321 0.000000 2.976740 4.351876 4.140963 3.163390 3.939045 4.259814 3.750772 3.441337 4.362777 4.711356 5.592132 4.225150 3.617834 5.364653 5.050496 5.452408 5.099724 4.597008 4.612491 4.100589 4.129160 4.600284 5.684618 6.603986 5.414769 4.154404 3.638201 4.240189 3.438443 4.062440 2.657424 3.878844 4.514499 3.801516 1.799686 2.414012 2.523293 4.688210 4.206237 5.606640 0.980178 0.000000 0.981732 3.493744 3.623974 4.129848 4.983474 2.994673 2.168668 3.618674 2.946584 4.030981 4.902121 3.068139 2.173147 3.811672 3.713826 4.358173 4.810337 3.908840 4.864335 4.815022 4.400788 4.958982 5.440853 6.384206 5.186544 4.744243 4.456318 4.188354 1.837719 2.360271 2.093220 5.137574 6.057952 4.905481 3.299886 3.947655 3.761612 3.361147 2.677346 4.068711 3.086799 2.976122 0.000000 3.070033 5.506166 4.829723 1.837883 2.485800 3.404082 3.110724 2.205781 3.737064 6.014238 6.889640 4.956337 4.186754 6.485193 6.260362 6.667436 5.918212 5.362026 5.386268 5.634296 5.634109 6.073935 6.978501 7.899928 6.577688 3.781440 2.981354 3.948058 4.156452 4.966209 3.603617 4.459507 5.039275 4.043232 3.144129 3.483918 4.000014 4.544487 4.358929 5.509180 0.978407 1.550369 3.339627 0.000000 0.985700 3.837224 3.174372 3.368449 4.108407 3.012152 2.175614 3.043144 3.346881 4.516659 5.355395 3.038402 2.138652 5.040905 4.741670 5.490522 5.724604 4.933548 5.535034 5.099523 4.747413 5.492600 6.341705 7.306025 6.106387 4.806493 4.241425 4.519060 3.066127 3.669269 2.860414 5.299729 6.108450 5.018087 3.257901 3.973773 3.845788 4.219461 3.737705 5.081740 1.800687 2.109982 1.544104 2.169343 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:-.6887,2.527,.6282;2.8881,2.5355,-.1312;1.5635,4.2366,-.7899;-3.8066,.7581,-1.0881;-4.673,1.0327,-1.4126;-3.2723,1.6272,1.4584;-2.4291,2.0796,1.2565;-3.7248,1.1254,-.1746;-2.9858,.7632,1.8167;3.5416,1.7978,-.2;4.4124,2.2138,-.205;1.702,3.8002,.0599;.8352,3.3851,.2769;2.9538,-.0882,1.771;3.2274,.5996,1.1288;3.15,-.9341,1.3218;.5535,-3.0596,.8404;.3762,-2.1686,1.1839;.0278,-3.0941,.0138;3.0354,-.5081,-1.7399;3.2447,.3149,-1.2546;3.1628,-1.222,-1.0833;3.1588,-2.458,.2714;3.766,-3.2006,.3724;2.2511,-2.8059,.4409;-3.2519,-1.8678,-.258;-3.5099,-1.0106,-.6541;-2.8991,-1.6191,.6214;.2608,-.0574,1.1695;1.2046,-.0527,1.4556;.2823,-.1912,.1918;-1.0191,-2.8291,-1.4471;-1.2194,-3.4763,-2.1338;-1.8864,-2.521,-1.0805;.2893,-.3972,-1.5629;-.096,-1.2919,-1.6651;1.2588,-.4758,-1.7182;-2.1709,-.8754,2.1239;-1.2393,-.6543,1.9013;-2.1443,-1.3539,2.9613;-1.3558,1.7949,-1.9706;-.7685,1.0111,-1.9324;-.3239,1.669,.9358;-2.2497,1.4441,-1.7833;-.9404,2.3461,-.3075; 0.3346804 0.2479936 0.1910099 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= 7.58D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23065535561 -1147.23065535554 0.000000000067 -1147.23065536 2 1.143308817388e+03 -5.626110435126e+03 1.878044262569e+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. PT358.900S Thu Jul 18 11:16:25 2024 -19.13040 -19.12876 -19.12847 -19.12798 -19.12789 -19.12450 -19.12094 -19.12004 -19.11852 -19.11763 -19.11692 -19.11502 -19.11403 -19.11335 -19.11155 -1.03037 -1.02436 -1.02264 -1.01892 -1.01764 -1.01565 -1.01262 -1.00733 -1.00412 -1.00357 -1.00040 -0.99735 -0.99324 -0.99269 -0.98628 -0.54664 -0.54458 -0.54191 -0.53959 -0.53691 -0.53124 -0.52997 -0.52881 -0.52864 -0.52545 -0.52400 -0.52279 -0.52144 -0.52012 -0.51941 -0.44591 -0.43938 -0.43630 -0.42083 -0.41816 -0.41617 -0.40802 -0.40048 -0.39436 -0.39291 -0.39215 -0.38384 -0.37967 -0.37168 -0.36363 -0.33141 -0.33037 -0.32979 -0.32726 -0.32624 -0.32594 -0.32425 -0.32243 -0.32045 -0.31850 -0.31699 -0.31637 -0.31574 -0.31345 -0.31176 -0.00093 0.02537 0.03099 0.04478 0.05439 0.06284 0.07261 0.07648 0.08166 0.09315 0.10014 0.10661 0.10899 0.11055 0.11581 0.12161 0.12505 0.13308 0.13468 0.14227 0.14689 0.15073 0.15177 0.15823 0.16428 0.16990 0.17262 0.17390 0.18117 0.18269 0.18931 0.19229 0.19470 0.19923 0.20431 0.20986 0.21107 0.21414 0.22015 0.22261 0.22815 0.23104 0.23387 0.23783 0.23944 0.24009 0.24649 0.25287 0.25467 0.25939 0.26024 0.26386 0.26634 0.27194 0.27322 0.27572 0.27930 0.28107 0.28457 0.28642 0.28743 0.29025 0.29414 0.29796 0.29839 0.30075 0.30460 0.30900 0.31769 0.33173 0.33810 0.34129 0.35470 0.36649 0.37638 0.40066 0.41581 0.42576 0.44015 0.44733 0.44900 0.46605 0.47709 0.48336 0.48797 0.50096 0.50520 0.51294 0.51955 0.52839 0.53415 0.54236 0.54535 0.55213 0.55805 0.56134 0.56742 0.56945 0.57982 0.58431 0.59469 0.60023 0.60687 0.61245 0.61696 0.62031 0.62958 0.63871 0.64710 0.65024 0.66007 0.66280 0.67594 0.67876 0.69575 0.70206 0.71988 0.72597 0.72987 0.76860 0.93881 0.94881 0.95328 0.96038 0.97347 0.97376 0.98317 0.99194 0.99280 1.00192 1.00806 1.01294 1.01889 1.02839 1.03000 1.03406 1.03923 1.04520 1.04858 1.05459 1.06086 1.06617 1.07566 1.07753 1.08030 1.08618 1.09026 1.09410 1.09801 1.10348 1.10551 1.11431 1.11910 1.12523 1.12765 1.13638 1.13684 1.14566 1.14891 1.15577 1.16951 1.17842 1.18846 1.20940 1.22139 1.25246 1.26329 1.26936 1.28086 1.28601 1.28878 1.29589 1.30444 1.30577 1.31040 1.31884 1.32259 1.32803 1.33667 1.34772 1.35464 1.35804 1.36829 1.37485 1.37835 1.39151 1.40100 1.40628 1.42011 1.42390 1.43014 1.43534 1.44200 1.45378 1.46790 1.47510 1.48602 1.49744 1.50242 1.50454 1.51160 1.52242 1.52790 1.53421 1.54736 1.55983 1.57003 1.57460 1.58024 1.58801 1.59737 1.60916 1.61383 1.62977 1.63324 1.64206 1.65178 1.66414 1.67643 1.68925 1.69284 1.70825 1.71128 1.71520 1.72726 1.74208 1.74923 1.75295 1.76576 1.76958 1.77675 1.78114 1.80128 1.80683 1.82664 1.83106 1.83919 1.86780 1.87525 1.90139 2.03475 2.03912 2.04546 2.05099 2.06123 2.06758 2.15346 2.16421 2.21121 2.22892 2.24047 2.27837 2.29052 2.31580 2.32998 2.33493 2.34346 2.35830 2.36695 2.36862 2.37598 2.38300 2.38896 2.40853 2.44005 2.44075 2.44903 2.45745 2.48545 2.52406 2.53435 2.54796 2.57200 2.57507 2.58229 2.60368 2.67824 2.68071 2.69191 2.70517 2.70895 2.71816 2.72508 2.72999 2.73621 2.74347 2.75920 2.76861 2.77337 2.78045 2.80113 2.81309 2.82702 2.84394 2.85290 2.86292 2.88887 2.90038 2.90514 2.95710 3.07188 3.07607 3.08053 3.08612 3.08661 3.09002 3.09533 3.09964 3.10470 3.10727 3.11448 3.11826 3.12907 3.13327 3.13745 3.13817 3.14520 3.14991 3.15431 3.15920 3.16262 3.17077 3.17252 3.17648 3.18428 3.18700 3.19988 3.20146 3.20868 3.21834 3.29946 3.30760 3.31128 3.31719 3.32146 3.32413 3.33146 3.34055 3.35823 3.36215 3.36632 3.37465 3.38080 3.39062 3.41695 3.68773 3.69191 3.70267 3.70719 3.71939 3.72873 3.73102 3.74100 3.74838 3.75138 3.75808 3.76000 3.79063 3.82139 3.85715 3.91433 3.91732 3.91866 3.92624 3.92650 3.93385 3.94087 3.94804 3.95236 3.95766 3.95977 3.97108 3.97828 3.98220 4.00123 5.00360 5.00463 5.01894 5.02578 5.02795 5.03806 5.03998 5.04630 5.04794 5.06044 5.06568 5.07110 5.14243 5.18954 5.21568 5.36284 5.40341 5.41058 5.41986 5.43280 5.44275 5.44714 5.45738 5.46196 5.47232 5.48855 5.51838 5.52234 5.54159 5.57928 5.65661 5.66660 5.66865 5.67151 5.67484 5.67630 5.69729 5.70608 5.71245 5.72774 5.74337 5.76076 5.77126 5.80155 5.80953 49.88402 49.90486 49.90773 49.91495 49.92123 49.92354 49.92890 49.93451 49.94076 49.94504 49.95815 49.96230 49.97236 49.97797 50.00284 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 -0.841132 0.437876 0.314710 -0.760695 0.346886 -0.750867 0.387015 0.410245 0.365887 -0.784706 0.345743 -0.753879 0.447043 -0.766984 0.388245 0.372848 -0.695741 0.323074 0.395241 -0.758482 0.392708 0.379334 -0.770134 0.363043 0.397347 -0.723850 0.368952 0.361876 -0.878780 0.479210 0.426010 -0.805078 0.355701 0.421429 -0.851253 0.416468 0.435685 -0.718410 0.363161 0.349315 -0.763380 0.379221 0.412743 0.384268 0.402085 -0.00000 1.5008 -4.0508 -1.0687 4.4501 -93.0707 -102.1935 -113.3674 2.4395 4.2235 -5.0431 9.8065 0.6837 -10.4903 2.4395 4.2235 -5.0431 59.1030 -48.0432 29.6102 71.9731 16.8332 -43.1463 -55.2879 -47.7051 -66.8870 -6.8860 -3113.2674 -2460.0063 -1146.7632 -87.9673 251.6027 -44.6320 -15.9224 -36.0911 8.8163 -877.0513 -925.6993 -571.3027 -168.7000 2.8140 120.5652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2306554 RMSD=7.329e-09 Dipole=-1.1057681,-1.233262,0.5671673 Quadrupole=5.8572788,2.843366,-8.7006448,-3.4013132,2.3765457,2.8400902 PG=C01 [X(H30O15)] 0 1.5443078209 2.0472817625 -0.8349784209 0 -1.5914464679 3.4661253042 0.3994359611 0 0.376007512 4.4925876169 0.7965155891 0 3.9192488184 -0.8363820949 0.5217948911 0 4.8601114562 -0.9327371621 0.713639979 0 3.4165974639 0.2058362139 -1.9654741495 0 2.8584093588 0.9533770437 -1.6719955176 0 3.8605929846 -0.45515157 -0.3878238226 0 2.7645339704 -0.4686116431 -2.242849509 0 -2.4661810924 3.0479280041 0.5888283653 0 -3.0916669666 3.7754612016 0.6927896183 0 -0.0424773715 4.1579686945 -0.0064765495 0 0.5496981753 3.4355085503 -0.3197862461 0 -2.956750518 1.108871288 -1.3572901873 0 -2.8424613267 1.8405113964 -0.7154106984 0 -3.405271112 0.4048653445 -0.8483071618 0 -1.8195188755 -2.5830835489 -0.6274993673 0 -1.3553829524 -1.8314567828 -1.0313340088 0 -1.2387527963 -2.834164993 0.1211809411 0 -2.6991280223 0.7111741552 2.1477158022 0 -2.6328800434 1.5557172135 1.6588916099 0 -3.189691186 0.1150860559 1.5468693981 0 -3.8661442743 -1.0033911045 0.2607325566 0 -4.7249046678 -1.4423852909 0.2758951979 0 -3.2035955638 -1.6810162589 -0.0141086049 0 2.2611197731 -3.0150514726 -0.1075549756 0 2.8898964353 -2.3359797508 0.2113291315 0 1.9144157258 -2.6354592831 -0.9414663252 0 -0.4148509505 0.0597479623 -1.1269665109 0 -1.3102593903 0.4426975606 -1.2828990944 0 -0.3486183123 -0.0669523035 -0.1503561222 0 0.0231778476 -3.0253966994 1.4139868802 0 0.0467074842 -3.7076306995 2.095554372 0 0.8802211088 -3.0825699204 0.9201953311 0 -0.1877224207 -0.2755614122 1.596684668 0 -0.1767528201 -1.2509369353 1.6857747162 0 -1.0768047089 0.035365195 1.8848759854 0 1.3342371254 -1.6446199349 -2.3635762649 0 0.6074367349 -1.0745350598 -2.0272650085 0 1.0024058211 -2.0623934103 -3.1674926001 0 2.2290776079 1.0773089881 1.6800381383 0 1.3810153488 0.5918343353 1.7565445391 0 0.8308093549 1.4087856799 -1.0518653387 0 2.8753923991 0.4026464562 1.3895423119 0 1.8339594568 1.769302807 0.0652622782 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.5443,2.0473,-.835;-1.5914,3.4661,.3994;.376,4.4926,.7965;3.9192,-.8364,.5218;4.8601,-.9327,.7136;3.4166,.2058,-1.9655;2.8584,.9534,-1.672;3.8606,-.4552,-.3878;2.7645,-.4686,-2.2428;-2.4662,3.0479,.5888;-3.0917,3.7755,.6928;-.0425,4.158,-.0065;.5497,3.4355,-.3198;-2.9568,1.1089,-1.3573;-2.8425,1.8405,-.7154;-3.4053,.4049,-.8483;-1.8195,-2.5831,-.6275;-1.3554,-1.8315,-1.0313;-1.2388,-2.8342,.1212;-2.6991,.7112,2.1477;-2.6329,1.5557,1.6589;-3.1897,.1151,1.5469;-3.8661,-1.0034,.2607;-4.7249,-1.4424,.2759;-3.2036,-1.681,-.0141;2.2611,-3.0151,-.1076;2.8899,-2.336,.2113;1.9144,-2.6355,-.9415;-.4149,.0597,-1.127;-1.3103,.4427,-1.2829;-.3486,-.067,-.1504;.0232,-3.0254,1.414;.0467,-3.7076,2.0956;.8802,-3.0826,.9202;-.1877,-.2756,1.5967;-.1768,-1.2509,1.6858;-1.0768,.0354,1.8849;1.3342,-1.6446,-2.3636;.6074,-1.0745,-2.0273;1.0024,-2.0624,-3.1675;2.2291,1.0773,1.68;1.381,.5918,1.7565;.8308,1.4088,-1.0519;2.8754,.4026,1.3895;1.834,1.7693,.0653; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1457.5629238367 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) -0.0503634177 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.656481 0.000000 3.163261 2.254367 0.000000 3.974506 6.992446 6.405306 0.000000 4.719458 7.814814 7.039049 0.965045 0.000000 2.859093 6.426725 5.937172 2.743243 3.249267 0.000000 1.903704 5.514159 4.978140 3.023464 3.640810 0.978019 0.000000 3.439084 6.761725 6.166451 0.988020 1.562161 1.767206 2.153467 0.000000 3.130619 6.437266 6.289380 3.018589 3.653449 0.978266 1.535167 2.154680 0.000000 4.371789 0.987886 3.195029 7.474361 8.338815 7.014915 6.152214 7.297499 6.909763 0.000000 5.178121 1.559617 3.542569 8.393526 9.241123 7.884548 6.997126 8.209734 7.805461 0.965062 0.000000 2.767544 1.744339 0.965347 6.396709 7.104170 5.605553 4.632333 6.054772 5.855418 2.731468 3.151641 0.000000 1.783773 2.258920 1.547163 5.505559 6.223279 4.621491 3.649602 5.109197 4.883219 3.173535 3.794788 0.985283 0.000000 4.627413 3.241418 5.214949 7.388798 8.340279 6.465673 5.825745 7.061318 6.000480 2.790695 3.366264 4.428846 4.334148 0.000000 4.393267 2.334640 4.435986 7.376799 8.310398 6.588675 5.848247 7.092836 6.253280 1.816723 2.406068 3.703121 3.769255 0.979984 0.000000 5.214982 3.770694 5.806288 7.554235 8.517359 6.915603 6.341374 7.331061 6.385468 3.151671 3.719441 5.109094 5.010580 0.977680 1.547739 0.000000 5.727011 6.139995 7.544089 6.107806 7.009976 6.081543 5.956554 6.070355 5.300367 5.797061 6.617599 6.998952 6.475440 3.931465 4.541182 3.389868 0.000000 4.846790 5.492468 6.806782 5.587855 6.518052 5.272094 5.091345 5.432746 4.505423 5.259961 6.117582 6.216693 5.645933 3.363949 3.974237 3.039190 0.971312 0.000000 5.699841 6.316287 7.532917 5.545864 6.415807 5.938689 5.860691 5.649966 5.216396 6.026964 6.888192 7.094879 6.534663 4.548069 5.012421 4.015598 0.980231 1.532096 0.000000 5.356155 3.445751 5.057795 6.988667 7.867726 7.387543 6.747968 7.128760 7.107782 2.818654 3.414784 4.855793 4.905653 3.536891 3.081143 3.093318 4.396324 4.286838 4.336931 0.000000 4.889777 2.514055 4.292121 7.067214 7.951781 7.180138 6.450727 7.099143 6.960860 1.843778 2.463961 4.031792 4.192563 3.066254 2.400488 2.864803 4.797792 4.510240 4.855843 0.978055 0.000000 5.640685 3.885930 5.695591 7.245212 8.160363 7.482502 6.902416 7.333125 7.082053 3.169049 3.759974 5.353759 5.337850 3.078313 2.866282 2.422255 3.726308 3.714949 3.812719 0.978258 1.548550 0.000000 6.307153 5.016978 6.963383 7.791559 8.738287 7.710808 7.265260 7.773266 7.107729 4.298922 4.860444 6.428955 6.288123 2.811876 3.176250 1.850827 2.733690 2.942627 3.205370 2.803991 3.166200 1.833774 0.000000 7.260499 5.824714 7.843102 8.668858 9.608532 8.603745 8.187833 8.667521 7.961407 5.036137 5.483356 7.305397 7.209030 3.507502 3.911993 2.533298 3.249397 3.635093 3.756893 3.499329 3.908691 2.529421 0.964580 0.000000 6.092341 5.409539 7.182204 7.192740 8.130985 7.155068 6.814435 7.179496 6.485043 4.823922 5.503215 6.639764 6.352911 3.106210 3.608795 2.255540 1.762283 2.115011 2.282249 3.263518 3.687965 2.379670 0.986754 1.566981 0.000000 5.164318 7.556782 7.793307 2.809283 3.430037 3.893727 4.307279 3.031493 3.361140 7.719588 8.683544 7.534520 6.677105 6.767182 7.070539 6.659770 4.136248 3.915783 3.512001 6.601141 6.925568 6.499709 6.459549 7.171112 5.625966 0.000000 4.703015 7.333638 7.300097 1.845196 2.470456 3.387730 3.790484 2.199716 3.086385 7.603718 8.565081 7.128648 6.250495 6.964973 7.152751 6.947244 4.789915 4.452095 4.159574 6.653716 6.909544 6.689752 6.886387 7.667325 6.132735 0.978870 0.000000 4.698551 7.163688 7.496421 3.065480 3.783618 3.373144 3.782135 2.974537 2.666745 7.337051 8.296479 7.131220 6.253446 6.158018 6.535541 6.127913 3.747477 3.368394 3.333343 6.482884 6.708630 6.309455 6.125668 6.854631 5.288194 0.979644 1.539541 0.000000 2.806038 3.913782 4.896459 4.722911 5.674336 3.924848 3.436548 4.369311 3.410696 4.010128 4.927817 4.264924 3.602451 2.759522 3.038715 3.023139 3.034323 2.114332 3.257517 4.045469 3.862458 3.853855 3.868772 4.775038 3.470707 4.201715 4.295568 3.567077 0.000000 3.305129 3.471373 4.854799 5.678091 6.629590 4.781756 4.217818 5.324003 4.284382 3.409801 4.264279 4.127925 3.652937 1.777710 2.150249 2.139948 3.137554 2.288471 3.565723 3.710816 3.412077 3.412797 3.317607 4.200378 3.115239 5.108054 5.253101 4.471035 0.986267 0.000000 2.919223 3.785437 4.712860 4.388451 5.350415 4.188785 3.693438 4.233739 3.772476 3.838352 4.795764 4.238441 3.619794 3.105093 3.190134 3.170627 2.953325 2.214311 2.919510 3.378093 3.335309 3.314424 3.663182 4.607102 3.282478 3.937493 3.970803 3.513461 0.987020 1.570716 0.000000 5.753586 6.765810 7.551546 4.557100 5.316544 5.777276 5.778621 4.957664 5.236854 6.615366 7.514922 7.322757 6.710178 5.801045 6.035171 5.351536 2.785469 3.050494 1.816696 4.680947 5.301059 4.494754 4.532696 5.132783 3.776094 2.706212 3.184298 3.045815 4.020750 4.591179 3.367164 0.000000 6.629468 7.551367 8.309002 5.071229 5.725258 6.569881 6.620052 5.593882 6.058017 7.363586 8.234914 8.142121 7.557202 6.643914 6.857893 6.123324 3.487467 3.906830 2.512668 5.202708 5.922305 5.038700 5.098028 5.586661 4.372907 3.199528 3.676337 3.723087 4.979038 5.520918 4.295921 0.964640 0.000000 5.462328 7.018956 7.592927 3.799970 4.528131 5.057065 5.188598 4.182925 4.515337 6.992225 7.928442 7.357683 6.643203 6.121885 6.385163 5.801314 3.151736 3.220509 2.278197 5.358268 5.865259 5.213627 5.223587 5.875607 4.417560 1.722704 2.258026 2.176063 3.967650 4.698866 3.427838 0.990768 1.570642 0.000000 3.782660 4.171818 4.867577 4.282186 5.166457 5.090367 4.633949 4.512137 4.847175 4.153641 5.065640 4.716716 4.241308 4.279035 4.107455 4.097998 3.596444 3.269667 3.135001 2.753986 3.055527 3.027689 3.980614 4.867441 3.696681 4.050440 3.954273 4.053432 2.753597 3.173009 1.766793 2.763956 3.476051 3.078545 0.000000 4.493828 5.089863 5.838185 4.278310 5.139679 5.325972 5.034464 4.607955 4.969637 4.992496 5.894694 5.669039 5.149056 4.749455 4.735900 4.425673 3.134411 3.018087 2.466254 3.228877 3.729690 3.311059 3.962781 4.765511 3.498049 3.503049 3.571505 3.632118 3.112250 3.600869 2.191514 1.806253 2.500640 2.249041 0.979497 0.000000 4.279678 3.773792 4.812694 5.251522 6.128294 5.919875 5.383307 5.457441 5.661095 3.561691 4.412376 4.652194 4.366580 3.898494 3.624581 3.609512 3.704042 3.473746 3.372099 1.777002 2.187215 2.141236 3.390763 4.252199 3.327964 4.941312 4.915156 4.906008 3.083824 3.202377 2.164000 3.286329 3.913653 3.805533 0.984986 1.582501 0.000000 4.001360 6.504889 6.969197 3.957386 4.733691 2.814054 3.090465 3.420659 1.855618 6.721598 7.635920 6.412589 5.531752 5.196816 5.683960 5.381391 3.720330 3.007297 3.769524 6.493809 6.493106 6.233304 5.860217 6.612179 5.110112 2.797647 3.086777 1.827776 2.737404 3.538095 3.196777 4.230296 5.079133 3.613445 4.458066 4.339968 5.165735 0.000000 3.470593 5.598353 6.246611 4.185991 5.061414 3.087807 3.050495 3.695190 2.250931 5.769382 6.678662 5.646687 4.822791 4.233150 4.703217 4.436259 3.182008 2.327546 3.334746 5.617169 5.568270 5.348627 5.025228 5.820114 4.352538 3.191482 3.436884 2.307301 1.772627 2.556097 2.334963 3.998679 4.923947 3.576889 3.795214 3.799044 4.401522 0.983026 0.000000 4.756439 7.072169 7.685929 4.860239 5.587594 3.523923 3.843973 4.298723 2.549549 7.228861 8.108252 7.055261 6.208164 5.385970 6.002364 5.558201 3.832224 3.189933 4.053862 7.045954 7.042728 6.673852 6.047892 6.711439 5.270648 3.443129 3.879936 2.472925 3.267392 3.895586 3.861368 4.782909 5.596412 4.214841 5.225568 5.059949 5.852362 0.964846 1.559482 0.000000 2.781199 4.684313 3.984797 2.803644 3.449138 3.931848 3.412850 3.047348 4.250368 5.207642 6.046901 4.182674 3.518624 6.009923 5.660491 6.212133 5.925735 5.353580 5.454861 4.963868 4.885484 5.505149 6.595110 7.528502 6.323957 4.465863 3.774166 4.555869 3.988115 4.659253 3.362171 4.665723 5.275513 4.438622 2.770944 3.347952 3.472242 4.955850 4.583039 5.904321 0.000000 2.976740 4.351876 4.140963 3.163390 3.939045 4.259814 3.750772 3.441337 4.362777 4.711356 5.592132 4.225150 3.617834 5.364653 5.050496 5.452408 5.099724 4.597008 4.612491 4.100589 4.129160 4.600284 5.684618 6.603986 5.414769 4.154404 3.638201 4.240189 3.438443 4.062440 2.657424 3.878844 4.514499 3.801516 1.799686 2.414012 2.523293 4.688210 4.206237 5.606640 0.980178 0.000000 0.981732 3.493744 3.623974 4.129848 4.983474 2.994673 2.168668 3.618674 2.946584 4.030981 4.902121 3.068139 2.173147 3.811672 3.713826 4.358173 4.810337 3.908840 4.864335 4.815022 4.400788 4.958982 5.440853 6.384206 5.186544 4.744243 4.456318 4.188354 1.837719 2.360271 2.093220 5.137574 6.057952 4.905481 3.299886 3.947655 3.761612 3.361147 2.677346 4.068711 3.086799 2.976122 0.000000 3.070033 5.506166 4.829723 1.837883 2.485800 3.404082 3.110724 2.205781 3.737064 6.014238 6.889640 4.956337 4.186754 6.485193 6.260362 6.667436 5.918212 5.362026 5.386268 5.634296 5.634109 6.073935 6.978501 7.899928 6.577688 3.781440 2.981354 3.948058 4.156452 4.966209 3.603617 4.459507 5.039275 4.043232 3.144129 3.483918 4.000014 4.544487 4.358929 5.509180 0.978407 1.550369 3.339627 0.000000 0.985700 3.837224 3.174372 3.368449 4.108407 3.012152 2.175614 3.043144 3.346881 4.516659 5.355395 3.038402 2.138652 5.040905 4.741670 5.490522 5.724604 4.933548 5.535034 5.099523 4.747413 5.492600 6.341705 7.306025 6.106387 4.806493 4.241425 4.519060 3.066127 3.669269 2.860414 5.299729 6.108450 5.018087 3.257901 3.973773 3.845788 4.219461 3.737705 5.081740 1.800687 2.109982 1.544104 2.169343 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:-.6887,2.527,.6282;2.8881,2.5355,-.1312;1.5635,4.2366,-.7899;-3.8066,.7581,-1.0881;-4.673,1.0327,-1.4126;-3.2723,1.6272,1.4584;-2.4291,2.0796,1.2565;-3.7248,1.1254,-.1746;-2.9858,.7632,1.8167;3.5416,1.7978,-.2;4.4124,2.2138,-.205;1.702,3.8002,.0599;.8352,3.3851,.2769;2.9538,-.0882,1.771;3.2274,.5996,1.1288;3.15,-.9341,1.3218;.5535,-3.0596,.8404;.3762,-2.1686,1.1839;.0278,-3.0941,.0138;3.0354,-.5081,-1.7399;3.2447,.3149,-1.2546;3.1628,-1.222,-1.0833;3.1588,-2.458,.2714;3.766,-3.2006,.3724;2.2511,-2.8059,.4409;-3.2519,-1.8678,-.258;-3.5099,-1.0106,-.6541;-2.8991,-1.6191,.6214;.2608,-.0574,1.1695;1.2046,-.0527,1.4556;.2823,-.1912,.1918;-1.0191,-2.8291,-1.4471;-1.2194,-3.4763,-2.1338;-1.8864,-2.521,-1.0805;.2893,-.3972,-1.5629;-.096,-1.2919,-1.6651;1.2588,-.4758,-1.7182;-2.1709,-.8754,2.1239;-1.2393,-.6543,1.9013;-2.1443,-1.3539,2.9613;-1.3558,1.7949,-1.9706;-.7685,1.0111,-1.9324;-.3239,1.669,.9358;-2.2497,1.4441,-1.7833;-.9404,2.3461,-.3075; 0.3346804 0.2479936 0.1910099 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= 7.58D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23065535561 -1147.23065535552 0.000000000092 -1147.23065536 2 1.143308817388e+03 -5.626110435126e+03 1.878044262569e+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. PT16437.200S Thu Jul 18 11:34:45 2024 -19.13040 -19.12876 -19.12847 -19.12798 -19.12789 -19.12450 -19.12094 -19.12004 -19.11852 -19.11763 -19.11692 -19.11502 -19.11403 -19.11335 -19.11155 -1.03037 -1.02436 -1.02264 -1.01892 -1.01764 -1.01565 -1.01262 -1.00733 -1.00412 -1.00357 -1.00040 -0.99735 -0.99324 -0.99269 -0.98628 -0.54664 -0.54458 -0.54191 -0.53959 -0.53691 -0.53124 -0.52997 -0.52881 -0.52864 -0.52545 -0.52400 -0.52279 -0.52144 -0.52012 -0.51941 -0.44591 -0.43938 -0.43630 -0.42083 -0.41816 -0.41617 -0.40802 -0.40048 -0.39436 -0.39291 -0.39215 -0.38384 -0.37967 -0.37168 -0.36363 -0.33141 -0.33037 -0.32979 -0.32726 -0.32624 -0.32594 -0.32425 -0.32243 -0.32045 -0.31850 -0.31699 -0.31637 -0.31574 -0.31345 -0.31176 -0.00093 0.02537 0.03099 0.04478 0.05439 0.06284 0.07261 0.07648 0.08166 0.09315 0.10014 0.10661 0.10899 0.11055 0.11581 0.12161 0.12505 0.13308 0.13468 0.14227 0.14689 0.15073 0.15177 0.15823 0.16428 0.16990 0.17262 0.17390 0.18117 0.18269 0.18931 0.19229 0.19470 0.19923 0.20431 0.20986 0.21107 0.21414 0.22015 0.22261 0.22815 0.23104 0.23387 0.23783 0.23944 0.24009 0.24649 0.25287 0.25467 0.25939 0.26024 0.26386 0.26634 0.27194 0.27322 0.27572 0.27930 0.28107 0.28457 0.28642 0.28743 0.29025 0.29414 0.29796 0.29839 0.30075 0.30460 0.30900 0.31769 0.33173 0.33810 0.34129 0.35470 0.36649 0.37638 0.40066 0.41581 0.42576 0.44015 0.44733 0.44900 0.46605 0.47709 0.48336 0.48797 0.50096 0.50520 0.51294 0.51955 0.52839 0.53415 0.54236 0.54535 0.55213 0.55805 0.56134 0.56742 0.56945 0.57982 0.58431 0.59469 0.60023 0.60687 0.61245 0.61696 0.62031 0.62958 0.63871 0.64710 0.65024 0.66007 0.66280 0.67594 0.67876 0.69575 0.70206 0.71988 0.72597 0.72987 0.76860 0.93881 0.94881 0.95328 0.96038 0.97347 0.97376 0.98317 0.99194 0.99280 1.00192 1.00806 1.01294 1.01889 1.02839 1.03000 1.03406 1.03923 1.04520 1.04858 1.05459 1.06086 1.06617 1.07566 1.07753 1.08030 1.08618 1.09026 1.09410 1.09801 1.10348 1.10551 1.11431 1.11910 1.12523 1.12765 1.13638 1.13684 1.14566 1.14891 1.15577 1.16951 1.17842 1.18846 1.20940 1.22139 1.25246 1.26329 1.26936 1.28086 1.28601 1.28878 1.29589 1.30444 1.30577 1.31040 1.31884 1.32259 1.32803 1.33667 1.34772 1.35464 1.35804 1.36829 1.37485 1.37835 1.39151 1.40100 1.40628 1.42011 1.42390 1.43014 1.43534 1.44200 1.45378 1.46790 1.47510 1.48602 1.49744 1.50242 1.50454 1.51160 1.52242 1.52790 1.53421 1.54736 1.55983 1.57003 1.57460 1.58024 1.58801 1.59737 1.60916 1.61383 1.62977 1.63324 1.64206 1.65178 1.66414 1.67643 1.68925 1.69284 1.70825 1.71128 1.71520 1.72726 1.74208 1.74923 1.75295 1.76576 1.76958 1.77675 1.78114 1.80128 1.80683 1.82664 1.83106 1.83919 1.86780 1.87525 1.90139 2.03475 2.03912 2.04546 2.05099 2.06123 2.06758 2.15346 2.16421 2.21121 2.22892 2.24047 2.27837 2.29052 2.31580 2.32998 2.33493 2.34346 2.35830 2.36695 2.36862 2.37598 2.38300 2.38896 2.40853 2.44005 2.44075 2.44903 2.45745 2.48545 2.52406 2.53435 2.54796 2.57200 2.57507 2.58229 2.60368 2.67824 2.68071 2.69191 2.70517 2.70895 2.71816 2.72508 2.72999 2.73621 2.74347 2.75920 2.76861 2.77337 2.78045 2.80113 2.81309 2.82702 2.84394 2.85290 2.86292 2.88887 2.90038 2.90514 2.95710 3.07188 3.07607 3.08053 3.08612 3.08661 3.09002 3.09533 3.09964 3.10470 3.10727 3.11448 3.11826 3.12907 3.13327 3.13745 3.13817 3.14520 3.14991 3.15431 3.15920 3.16262 3.17077 3.17252 3.17648 3.18428 3.18700 3.19988 3.20146 3.20868 3.21834 3.29946 3.30760 3.31128 3.31719 3.32146 3.32413 3.33146 3.34055 3.35823 3.36215 3.36632 3.37465 3.38080 3.39062 3.41695 3.68773 3.69191 3.70267 3.70719 3.71939 3.72873 3.73102 3.74100 3.74838 3.75138 3.75808 3.76000 3.79063 3.82139 3.85715 3.91433 3.91732 3.91866 3.92624 3.92650 3.93385 3.94087 3.94804 3.95236 3.95766 3.95977 3.97108 3.97828 3.98220 4.00123 5.00360 5.00463 5.01894 5.02578 5.02795 5.03806 5.03998 5.04630 5.04794 5.06044 5.06568 5.07110 5.14243 5.18954 5.21568 5.36284 5.40341 5.41058 5.41986 5.43280 5.44275 5.44714 5.45738 5.46196 5.47232 5.48855 5.51838 5.52234 5.54159 5.57928 5.65661 5.66660 5.66865 5.67151 5.67484 5.67630 5.69729 5.70608 5.71245 5.72774 5.74337 5.76076 5.77126 5.80155 5.80953 49.88402 49.90486 49.90773 49.91495 49.92123 49.92354 49.92890 49.93451 49.94076 49.94504 49.95815 49.96230 49.97236 49.97797 50.00284 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 -0.841132 0.437876 0.314710 -0.760695 0.346886 -0.750867 0.387015 0.410245 0.365887 -0.784706 0.345743 -0.753879 0.447043 -0.766984 0.388245 0.372848 -0.695741 0.323074 0.395241 -0.758482 0.392708 0.379334 -0.770134 0.363043 0.397347 -0.723850 0.368952 0.361876 -0.878780 0.479210 0.426010 -0.805078 0.355701 0.421429 -0.851253 0.416468 0.435685 -0.718410 0.363161 0.349315 -0.763380 0.379221 0.412743 0.384268 0.402085 -0.00000 1.5008 -4.0508 -1.0687 4.4501 -93.0707 -102.1935 -113.3674 2.4395 4.2235 -5.0431 9.8065 0.6837 -10.4903 2.4395 4.2235 -5.0431 59.1030 -48.0432 29.6102 71.9731 16.8332 -43.1463 -55.2879 -47.7051 -66.8870 -6.8860 -3113.2674 -2460.0063 -1146.7632 -87.9673 251.6027 -44.6320 -15.9224 -36.0911 8.8163 -877.0513 -925.6993 -571.3027 -168.7000 2.8140 120.5652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2306554 RMSD=7.329e-09 Dipole=-1.1057681,-1.233262,0.5671673 Quadrupole=5.8572788,2.843366,-8.7006448,-3.4013132,2.3765457,2.8400902 PG=C01 [X(H30O15)] 0 1.5443078209 2.0472817625 -0.8349784209 0 -1.5914464679 3.4661253042 0.3994359611 0 0.376007512 4.4925876169 0.7965155891 0 3.9192488184 -0.8363820949 0.5217948911 0 4.8601114562 -0.9327371621 0.713639979 0 3.4165974639 0.2058362139 -1.9654741495 0 2.8584093588 0.9533770437 -1.6719955176 0 3.8605929846 -0.45515157 -0.3878238226 0 2.7645339704 -0.4686116431 -2.242849509 0 -2.4661810924 3.0479280041 0.5888283653 0 -3.0916669666 3.7754612016 0.6927896183 0 -0.0424773715 4.1579686945 -0.0064765495 0 0.5496981753 3.4355085503 -0.3197862461 0 -2.956750518 1.108871288 -1.3572901873 0 -2.8424613267 1.8405113964 -0.7154106984 0 -3.405271112 0.4048653445 -0.8483071618 0 -1.8195188755 -2.5830835489 -0.6274993673 0 -1.3553829524 -1.8314567828 -1.0313340088 0 -1.2387527963 -2.834164993 0.1211809411 0 -2.6991280223 0.7111741552 2.1477158022 0 -2.6328800434 1.5557172135 1.6588916099 0 -3.189691186 0.1150860559 1.5468693981 0 -3.8661442743 -1.0033911045 0.2607325566 0 -4.7249046678 -1.4423852909 0.2758951979 0 -3.2035955638 -1.6810162589 -0.0141086049 0 2.2611197731 -3.0150514726 -0.1075549756 0 2.8898964353 -2.3359797508 0.2113291315 0 1.9144157258 -2.6354592831 -0.9414663252 0 -0.4148509505 0.0597479623 -1.1269665109 0 -1.3102593903 0.4426975606 -1.2828990944 0 -0.3486183123 -0.0669523035 -0.1503561222 0 0.0231778476 -3.0253966994 1.4139868802 0 0.0467074842 -3.7076306995 2.095554372 0 0.8802211088 -3.0825699204 0.9201953311 0 -0.1877224207 -0.2755614122 1.596684668 0 -0.1767528201 -1.2509369353 1.6857747162 0 -1.0768047089 0.035365195 1.8848759854 0 1.3342371254 -1.6446199349 -2.3635762649 0 0.6074367349 -1.0745350598 -2.0272650085 0 1.0024058211 -2.0623934103 -3.1674926001 0 2.2290776079 1.0773089881 1.6800381383 0 1.3810153488 0.5918343353 1.7565445391 0 0.8308093549 1.4087856799 -1.0518653387 0 2.8753923991 0.4026464562 1.3895423119 0 1.8339594568 1.769302807 0.0652622782 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.5443,2.0473,-.835;-1.5914,3.4661,.3994;.376,4.4926,.7965;3.9192,-.8364,.5218;4.8601,-.9327,.7136;3.4166,.2058,-1.9655;2.8584,.9534,-1.672;3.8606,-.4552,-.3878;2.7645,-.4686,-2.2428;-2.4662,3.0479,.5888;-3.0917,3.7755,.6928;-.0425,4.158,-.0065;.5497,3.4355,-.3198;-2.9568,1.1089,-1.3573;-2.8425,1.8405,-.7154;-3.4053,.4049,-.8483;-1.8195,-2.5831,-.6275;-1.3554,-1.8315,-1.0313;-1.2388,-2.8342,.1212;-2.6991,.7112,2.1477;-2.6329,1.5557,1.6589;-3.1897,.1151,1.5469;-3.8661,-1.0034,.2607;-4.7249,-1.4424,.2759;-3.2036,-1.681,-.0141;2.2611,-3.0151,-.1076;2.8899,-2.336,.2113;1.9144,-2.6355,-.9415;-.4149,.0597,-1.127;-1.3103,.4427,-1.2829;-.3486,-.067,-.1504;.0232,-3.0254,1.414;.0467,-3.7076,2.0956;.8802,-3.0826,.9202;-.1877,-.2756,1.5967;-.1768,-1.2509,1.6858;-1.0768,.0354,1.8849;1.3342,-1.6446,-2.3636;.6074,-1.0745,-2.0273;1.0024,-2.0624,-3.1675;2.2291,1.0773,1.68;1.381,.5918,1.7565;.8308,1.4088,-1.0519;2.8754,.4026,1.3895;1.834,1.7693,.0653; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF13/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1457.5629238367 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) -0.0503634177 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.656481 0.000000 3.163261 2.254367 0.000000 3.974506 6.992446 6.405306 0.000000 4.719458 7.814814 7.039049 0.965045 0.000000 2.859093 6.426725 5.937172 2.743243 3.249267 0.000000 1.903704 5.514159 4.978140 3.023464 3.640810 0.978019 0.000000 3.439084 6.761725 6.166451 0.988020 1.562161 1.767206 2.153467 0.000000 3.130619 6.437266 6.289380 3.018589 3.653449 0.978266 1.535167 2.154680 0.000000 4.371789 0.987886 3.195029 7.474361 8.338815 7.014915 6.152214 7.297499 6.909763 0.000000 5.178121 1.559617 3.542569 8.393526 9.241123 7.884548 6.997126 8.209734 7.805461 0.965062 0.000000 2.767544 1.744339 0.965347 6.396709 7.104170 5.605553 4.632333 6.054772 5.855418 2.731468 3.151641 0.000000 1.783773 2.258920 1.547163 5.505559 6.223279 4.621491 3.649602 5.109197 4.883219 3.173535 3.794788 0.985283 0.000000 4.627413 3.241418 5.214949 7.388798 8.340279 6.465673 5.825745 7.061318 6.000480 2.790695 3.366264 4.428846 4.334148 0.000000 4.393267 2.334640 4.435986 7.376799 8.310398 6.588675 5.848247 7.092836 6.253280 1.816723 2.406068 3.703121 3.769255 0.979984 0.000000 5.214982 3.770694 5.806288 7.554235 8.517359 6.915603 6.341374 7.331061 6.385468 3.151671 3.719441 5.109094 5.010580 0.977680 1.547739 0.000000 5.727011 6.139995 7.544089 6.107806 7.009976 6.081543 5.956554 6.070355 5.300367 5.797061 6.617599 6.998952 6.475440 3.931465 4.541182 3.389868 0.000000 4.846790 5.492468 6.806782 5.587855 6.518052 5.272094 5.091345 5.432746 4.505423 5.259961 6.117582 6.216693 5.645933 3.363949 3.974237 3.039190 0.971312 0.000000 5.699841 6.316287 7.532917 5.545864 6.415807 5.938689 5.860691 5.649966 5.216396 6.026964 6.888192 7.094879 6.534663 4.548069 5.012421 4.015598 0.980231 1.532096 0.000000 5.356155 3.445751 5.057795 6.988667 7.867726 7.387543 6.747968 7.128760 7.107782 2.818654 3.414784 4.855793 4.905653 3.536891 3.081143 3.093318 4.396324 4.286838 4.336931 0.000000 4.889777 2.514055 4.292121 7.067214 7.951781 7.180138 6.450727 7.099143 6.960860 1.843778 2.463961 4.031792 4.192563 3.066254 2.400488 2.864803 4.797792 4.510240 4.855843 0.978055 0.000000 5.640685 3.885930 5.695591 7.245212 8.160363 7.482502 6.902416 7.333125 7.082053 3.169049 3.759974 5.353759 5.337850 3.078313 2.866282 2.422255 3.726308 3.714949 3.812719 0.978258 1.548550 0.000000 6.307153 5.016978 6.963383 7.791559 8.738287 7.710808 7.265260 7.773266 7.107729 4.298922 4.860444 6.428955 6.288123 2.811876 3.176250 1.850827 2.733690 2.942627 3.205370 2.803991 3.166200 1.833774 0.000000 7.260499 5.824714 7.843102 8.668858 9.608532 8.603745 8.187833 8.667521 7.961407 5.036137 5.483356 7.305397 7.209030 3.507502 3.911993 2.533298 3.249397 3.635093 3.756893 3.499329 3.908691 2.529421 0.964580 0.000000 6.092341 5.409539 7.182204 7.192740 8.130985 7.155068 6.814435 7.179496 6.485043 4.823922 5.503215 6.639764 6.352911 3.106210 3.608795 2.255540 1.762283 2.115011 2.282249 3.263518 3.687965 2.379670 0.986754 1.566981 0.000000 5.164318 7.556782 7.793307 2.809283 3.430037 3.893727 4.307279 3.031493 3.361140 7.719588 8.683544 7.534520 6.677105 6.767182 7.070539 6.659770 4.136248 3.915783 3.512001 6.601141 6.925568 6.499709 6.459549 7.171112 5.625966 0.000000 4.703015 7.333638 7.300097 1.845196 2.470456 3.387730 3.790484 2.199716 3.086385 7.603718 8.565081 7.128648 6.250495 6.964973 7.152751 6.947244 4.789915 4.452095 4.159574 6.653716 6.909544 6.689752 6.886387 7.667325 6.132735 0.978870 0.000000 4.698551 7.163688 7.496421 3.065480 3.783618 3.373144 3.782135 2.974537 2.666745 7.337051 8.296479 7.131220 6.253446 6.158018 6.535541 6.127913 3.747477 3.368394 3.333343 6.482884 6.708630 6.309455 6.125668 6.854631 5.288194 0.979644 1.539541 0.000000 2.806038 3.913782 4.896459 4.722911 5.674336 3.924848 3.436548 4.369311 3.410696 4.010128 4.927817 4.264924 3.602451 2.759522 3.038715 3.023139 3.034323 2.114332 3.257517 4.045469 3.862458 3.853855 3.868772 4.775038 3.470707 4.201715 4.295568 3.567077 0.000000 3.305129 3.471373 4.854799 5.678091 6.629590 4.781756 4.217818 5.324003 4.284382 3.409801 4.264279 4.127925 3.652937 1.777710 2.150249 2.139948 3.137554 2.288471 3.565723 3.710816 3.412077 3.412797 3.317607 4.200378 3.115239 5.108054 5.253101 4.471035 0.986267 0.000000 2.919223 3.785437 4.712860 4.388451 5.350415 4.188785 3.693438 4.233739 3.772476 3.838352 4.795764 4.238441 3.619794 3.105093 3.190134 3.170627 2.953325 2.214311 2.919510 3.378093 3.335309 3.314424 3.663182 4.607102 3.282478 3.937493 3.970803 3.513461 0.987020 1.570716 0.000000 5.753586 6.765810 7.551546 4.557100 5.316544 5.777276 5.778621 4.957664 5.236854 6.615366 7.514922 7.322757 6.710178 5.801045 6.035171 5.351536 2.785469 3.050494 1.816696 4.680947 5.301059 4.494754 4.532696 5.132783 3.776094 2.706212 3.184298 3.045815 4.020750 4.591179 3.367164 0.000000 6.629468 7.551367 8.309002 5.071229 5.725258 6.569881 6.620052 5.593882 6.058017 7.363586 8.234914 8.142121 7.557202 6.643914 6.857893 6.123324 3.487467 3.906830 2.512668 5.202708 5.922305 5.038700 5.098028 5.586661 4.372907 3.199528 3.676337 3.723087 4.979038 5.520918 4.295921 0.964640 0.000000 5.462328 7.018956 7.592927 3.799970 4.528131 5.057065 5.188598 4.182925 4.515337 6.992225 7.928442 7.357683 6.643203 6.121885 6.385163 5.801314 3.151736 3.220509 2.278197 5.358268 5.865259 5.213627 5.223587 5.875607 4.417560 1.722704 2.258026 2.176063 3.967650 4.698866 3.427838 0.990768 1.570642 0.000000 3.782660 4.171818 4.867577 4.282186 5.166457 5.090367 4.633949 4.512137 4.847175 4.153641 5.065640 4.716716 4.241308 4.279035 4.107455 4.097998 3.596444 3.269667 3.135001 2.753986 3.055527 3.027689 3.980614 4.867441 3.696681 4.050440 3.954273 4.053432 2.753597 3.173009 1.766793 2.763956 3.476051 3.078545 0.000000 4.493828 5.089863 5.838185 4.278310 5.139679 5.325972 5.034464 4.607955 4.969637 4.992496 5.894694 5.669039 5.149056 4.749455 4.735900 4.425673 3.134411 3.018087 2.466254 3.228877 3.729690 3.311059 3.962781 4.765511 3.498049 3.503049 3.571505 3.632118 3.112250 3.600869 2.191514 1.806253 2.500640 2.249041 0.979497 0.000000 4.279678 3.773792 4.812694 5.251522 6.128294 5.919875 5.383307 5.457441 5.661095 3.561691 4.412376 4.652194 4.366580 3.898494 3.624581 3.609512 3.704042 3.473746 3.372099 1.777002 2.187215 2.141236 3.390763 4.252199 3.327964 4.941312 4.915156 4.906008 3.083824 3.202377 2.164000 3.286329 3.913653 3.805533 0.984986 1.582501 0.000000 4.001360 6.504889 6.969197 3.957386 4.733691 2.814054 3.090465 3.420659 1.855618 6.721598 7.635920 6.412589 5.531752 5.196816 5.683960 5.381391 3.720330 3.007297 3.769524 6.493809 6.493106 6.233304 5.860217 6.612179 5.110112 2.797647 3.086777 1.827776 2.737404 3.538095 3.196777 4.230296 5.079133 3.613445 4.458066 4.339968 5.165735 0.000000 3.470593 5.598353 6.246611 4.185991 5.061414 3.087807 3.050495 3.695190 2.250931 5.769382 6.678662 5.646687 4.822791 4.233150 4.703217 4.436259 3.182008 2.327546 3.334746 5.617169 5.568270 5.348627 5.025228 5.820114 4.352538 3.191482 3.436884 2.307301 1.772627 2.556097 2.334963 3.998679 4.923947 3.576889 3.795214 3.799044 4.401522 0.983026 0.000000 4.756439 7.072169 7.685929 4.860239 5.587594 3.523923 3.843973 4.298723 2.549549 7.228861 8.108252 7.055261 6.208164 5.385970 6.002364 5.558201 3.832224 3.189933 4.053862 7.045954 7.042728 6.673852 6.047892 6.711439 5.270648 3.443129 3.879936 2.472925 3.267392 3.895586 3.861368 4.782909 5.596412 4.214841 5.225568 5.059949 5.852362 0.964846 1.559482 0.000000 2.781199 4.684313 3.984797 2.803644 3.449138 3.931848 3.412850 3.047348 4.250368 5.207642 6.046901 4.182674 3.518624 6.009923 5.660491 6.212133 5.925735 5.353580 5.454861 4.963868 4.885484 5.505149 6.595110 7.528502 6.323957 4.465863 3.774166 4.555869 3.988115 4.659253 3.362171 4.665723 5.275513 4.438622 2.770944 3.347952 3.472242 4.955850 4.583039 5.904321 0.000000 2.976740 4.351876 4.140963 3.163390 3.939045 4.259814 3.750772 3.441337 4.362777 4.711356 5.592132 4.225150 3.617834 5.364653 5.050496 5.452408 5.099724 4.597008 4.612491 4.100589 4.129160 4.600284 5.684618 6.603986 5.414769 4.154404 3.638201 4.240189 3.438443 4.062440 2.657424 3.878844 4.514499 3.801516 1.799686 2.414012 2.523293 4.688210 4.206237 5.606640 0.980178 0.000000 0.981732 3.493744 3.623974 4.129848 4.983474 2.994673 2.168668 3.618674 2.946584 4.030981 4.902121 3.068139 2.173147 3.811672 3.713826 4.358173 4.810337 3.908840 4.864335 4.815022 4.400788 4.958982 5.440853 6.384206 5.186544 4.744243 4.456318 4.188354 1.837719 2.360271 2.093220 5.137574 6.057952 4.905481 3.299886 3.947655 3.761612 3.361147 2.677346 4.068711 3.086799 2.976122 0.000000 3.070033 5.506166 4.829723 1.837883 2.485800 3.404082 3.110724 2.205781 3.737064 6.014238 6.889640 4.956337 4.186754 6.485193 6.260362 6.667436 5.918212 5.362026 5.386268 5.634296 5.634109 6.073935 6.978501 7.899928 6.577688 3.781440 2.981354 3.948058 4.156452 4.966209 3.603617 4.459507 5.039275 4.043232 3.144129 3.483918 4.000014 4.544487 4.358929 5.509180 0.978407 1.550369 3.339627 0.000000 0.985700 3.837224 3.174372 3.368449 4.108407 3.012152 2.175614 3.043144 3.346881 4.516659 5.355395 3.038402 2.138652 5.040905 4.741670 5.490522 5.724604 4.933548 5.535034 5.099523 4.747413 5.492600 6.341705 7.306025 6.106387 4.806493 4.241425 4.519060 3.066127 3.669269 2.860414 5.299729 6.108450 5.018087 3.257901 3.973773 3.845788 4.219461 3.737705 5.081740 1.800687 2.109982 1.544104 2.169343 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:-.6887,2.527,.6282;2.8881,2.5355,-.1312;1.5635,4.2366,-.7899;-3.8066,.7581,-1.0881;-4.673,1.0327,-1.4126;-3.2723,1.6272,1.4584;-2.4291,2.0796,1.2565;-3.7248,1.1254,-.1746;-2.9858,.7632,1.8167;3.5416,1.7978,-.2;4.4124,2.2138,-.205;1.702,3.8002,.0599;.8352,3.3851,.2769;2.9538,-.0882,1.771;3.2274,.5996,1.1288;3.15,-.9341,1.3218;.5535,-3.0596,.8404;.3762,-2.1686,1.1839;.0278,-3.0941,.0138;3.0354,-.5081,-1.7399;3.2447,.3149,-1.2546;3.1628,-1.222,-1.0833;3.1588,-2.458,.2714;3.766,-3.2006,.3724;2.2511,-2.8059,.4409;-3.2519,-1.8678,-.258;-3.5099,-1.0106,-.6541;-2.8991,-1.6191,.6214;.2608,-.0574,1.1695;1.2046,-.0527,1.4556;.2823,-.1912,.1918;-1.0191,-2.8291,-1.4471;-1.2194,-3.4763,-2.1338;-1.8864,-2.521,-1.0805;.2893,-.3972,-1.5629;-.096,-1.2919,-1.6651;1.2588,-.4758,-1.7182;-2.1709,-.8754,2.1239;-1.2393,-.6543,1.9013;-2.1443,-1.3539,2.9613;-1.3558,1.7949,-1.9706;-.7685,1.0111,-1.9324;-.3239,1.669,.9358;-2.2497,1.4441,-1.7833;-.9404,2.3461,-.3075; 0.3346804 0.2479936 0.1910099 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= 4.18D-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= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24231314596 -1147.27061944079 -0.028306294831 -1147.27073295112 -0.000113510333 -1147.27075349497 -0.000020543848 -1147.27076405686 -0.000010561890 -1147.27076414026 -0.000000083403 -1147.27076416849 -0.000000028231 -1147.27076416876 -0.000000000271 -1147.27076417 8 1.143205161511e+03 -5.626497932670e+03 1.878495307177e+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. PT3921.100S Thu Jul 18 11:38:53 2024 -19.13022 -19.12834 -19.12819 -19.12772 -19.12763 -19.12432 -19.12076 -19.11948 -19.11817 -19.11725 -19.11677 -19.11496 -19.11402 -19.11325 -19.11148 -1.02939 -1.02343 -1.02171 -1.01801 -1.01674 -1.01466 -1.01160 -1.00629 -1.00308 -1.00247 -0.99929 -0.99632 -0.99224 -0.99162 -0.98513 -0.54564 -0.54356 -0.54087 -0.53844 -0.53597 -0.53014 -0.52890 -0.52774 -0.52760 -0.52435 -0.52290 -0.52180 -0.52031 -0.51906 -0.51829 -0.44597 -0.43938 -0.43625 -0.42076 -0.41826 -0.41609 -0.40813 -0.40065 -0.39437 -0.39312 -0.39209 -0.38392 -0.37974 -0.37183 -0.36381 -0.33168 -0.33064 -0.33006 -0.32747 -0.32642 -0.32607 -0.32444 -0.32257 -0.32059 -0.31865 -0.31721 -0.31658 -0.31581 -0.31362 -0.31192 -0.00176 0.02407 0.02965 0.04299 0.05248 0.06144 0.07110 0.07516 0.08035 0.09203 0.09910 0.10531 0.10789 0.10923 0.11465 0.12006 0.12320 0.13159 0.13323 0.14116 0.14513 0.14854 0.14986 0.15656 0.16218 0.16794 0.17011 0.17178 0.17884 0.17989 0.18607 0.18916 0.19291 0.19609 0.20084 0.20644 0.20751 0.21022 0.21636 0.21930 0.22311 0.22628 0.23018 0.23295 0.23443 0.23600 0.24379 0.24986 0.25187 0.25568 0.25734 0.25993 0.26253 0.26708 0.26897 0.27050 0.27539 0.27596 0.28088 0.28178 0.28363 0.28715 0.29115 0.29467 0.29545 0.29778 0.29947 0.30187 0.30861 0.31684 0.32705 0.33074 0.33964 0.35336 0.36901 0.38229 0.39719 0.40300 0.42184 0.42904 0.43409 0.44895 0.45728 0.46316 0.46555 0.46921 0.47187 0.48393 0.48999 0.49231 0.50019 0.50696 0.51096 0.51436 0.52070 0.52100 0.52974 0.53189 0.53532 0.53986 0.54384 0.55195 0.55560 0.56544 0.57010 0.57330 0.57803 0.58170 0.59126 0.59386 0.59808 0.60087 0.60775 0.61252 0.61831 0.62828 0.63687 0.64031 0.64394 0.65144 0.65378 0.65798 0.65999 0.67141 0.67648 0.68714 0.69609 0.69944 0.70317 0.71514 0.71725 0.73099 0.73471 0.74099 0.74973 0.75017 0.76003 0.76537 0.77015 0.77826 0.78103 0.79109 0.80301 0.81013 0.81579 0.82077 0.82409 0.82961 0.83582 0.84571 0.85225 0.85518 0.85777 0.86159 0.86637 0.86693 0.87581 0.88212 0.88402 0.88849 0.89451 0.89643 0.89927 0.90610 0.90930 0.91304 0.92137 0.92380 0.92955 0.93335 0.94034 0.94392 0.94961 0.95608 0.95833 0.96408 0.97056 0.97248 0.98092 0.98493 0.98618 0.99298 0.99737 1.00283 1.00601 1.00769 1.01375 1.01857 1.02354 1.02612 1.03442 1.04073 1.04325 1.04621 1.05078 1.05266 1.05486 1.06320 1.06619 1.06789 1.07279 1.07711 1.08194 1.08561 1.08852 1.09698 1.10196 1.10288 1.10973 1.11669 1.12215 1.12799 1.13150 1.13386 1.14221 1.14468 1.15358 1.16274 1.16454 1.17033 1.17301 1.17864 1.18406 1.19133 1.19852 1.20586 1.21386 1.21945 1.22720 1.23376 1.23974 1.24479 1.24821 1.25129 1.25735 1.26242 1.26668 1.28310 1.28534 1.29155 1.29613 1.30589 1.30966 1.31709 1.32446 1.32906 1.33722 1.35026 1.35394 1.35869 1.36924 1.37182 1.38473 1.39224 1.39628 1.40345 1.41259 1.41406 1.41721 1.42543 1.43713 1.44236 1.44987 1.45557 1.46342 1.47253 1.48079 1.48520 1.49714 1.50869 1.51128 1.52154 1.52917 1.53467 1.54388 1.54778 1.55033 1.55666 1.56410 1.56850 1.56900 1.57723 1.58754 1.58977 1.59812 1.60339 1.60913 1.62124 1.63691 1.64051 1.65183 1.66771 1.67634 1.70264 1.71291 1.73749 1.73993 1.74482 1.77261 1.78011 1.79178 1.80687 1.81907 1.83074 1.83955 1.86077 1.86830 1.89226 1.90952 1.91435 1.93511 1.95363 1.97045 1.97436 2.01202 2.03359 2.03987 2.05208 2.06592 2.08084 2.08786 2.10269 2.12704 2.13659 2.15027 2.15692 2.18664 2.19780 2.21061 2.22925 2.23693 2.23901 2.26904 2.28186 2.28353 2.29205 2.30277 2.31725 2.33097 2.34190 2.35755 2.36560 2.37495 2.39071 2.41203 2.69897 2.72063 2.72733 2.72892 2.74231 2.74399 2.75903 2.76136 2.77259 2.78202 2.78874 2.79892 2.81401 2.81702 2.83229 2.85422 2.86624 2.87385 2.88972 2.89723 2.90897 2.92718 2.96638 2.99252 3.00603 3.02480 3.03307 3.05773 3.07597 3.10564 3.13257 3.13806 3.15290 3.15515 3.17277 3.18936 3.19072 3.19796 3.20346 3.21491 3.23130 3.23224 3.24461 3.25365 3.25888 3.26543 3.26897 3.27792 3.28653 3.29923 3.31296 3.32129 3.32528 3.33596 3.34582 3.34921 3.35656 3.36700 3.37205 3.37448 3.38120 3.38787 3.39888 3.40865 3.41338 3.42476 3.43433 3.43721 3.43999 3.44476 3.44553 3.45852 3.46221 3.46605 3.47229 3.47628 3.48434 3.49122 3.49259 3.49651 3.50161 3.50742 3.51615 3.51732 3.52156 3.52739 3.53452 3.53721 3.54864 3.55110 3.56285 3.56611 3.56945 3.57752 3.58306 3.59837 3.60906 3.61685 3.62597 3.63286 3.63745 3.63912 3.68608 3.79220 3.79932 3.82097 3.83665 3.84064 3.84529 3.84992 3.87668 3.89175 3.90456 3.95860 3.98227 3.98668 3.98995 3.99521 4.00490 4.01052 4.02563 4.03340 4.05190 4.05740 4.08303 4.10656 4.11413 4.13164 4.13663 4.14584 4.15087 4.16419 4.16648 4.17536 4.18159 4.18466 4.19291 4.20634 4.21430 4.22136 4.22731 4.23789 4.24289 4.24700 4.25352 4.25977 4.27356 4.28967 4.29418 4.32311 4.33736 4.34890 4.35682 4.36256 4.37459 4.38134 4.38881 4.39528 4.40094 4.40962 4.42369 4.42861 4.44426 4.47645 4.49498 4.64379 4.64491 4.64757 4.65649 4.66091 4.66198 4.68481 4.72616 4.73567 4.74965 4.77777 4.78859 4.81257 4.81343 4.82981 4.83758 4.85058 4.86230 4.86875 4.87624 4.88738 4.89311 4.90354 4.90391 4.92851 4.92978 4.94160 4.94755 4.96254 4.96916 5.03331 5.03701 5.04572 5.04863 5.05459 5.06398 5.07704 5.08211 5.13495 5.15352 5.16438 5.17343 5.17733 5.18709 5.19866 5.20909 5.21357 5.21469 5.22374 5.23499 5.24896 5.25530 5.26584 5.26847 5.27226 5.28007 5.28197 5.28811 5.28984 5.29362 5.29427 5.30140 5.31276 5.31506 5.32146 5.32768 5.32901 5.33714 5.34299 5.35661 5.36259 5.36922 5.37439 5.37598 5.38738 5.39004 5.39396 5.39875 5.40162 5.40595 5.41124 5.42436 5.43301 5.43642 5.44061 5.44580 5.44881 5.45711 5.46028 5.46511 5.47353 5.48029 5.48648 5.48700 5.49574 5.50345 5.52076 5.52727 5.54621 5.54831 5.55879 5.56048 5.57018 5.57742 5.57923 5.58137 5.58627 5.58891 5.59266 5.59394 5.59520 5.60017 5.60350 5.61015 5.61021 5.61900 5.62728 5.63287 5.64370 5.64613 5.65642 5.67134 5.67567 5.69491 5.70039 5.70700 5.71886 5.73199 5.74205 5.74471 5.74946 5.76817 5.79200 5.79637 5.79781 5.80732 5.81990 5.83950 5.86020 5.87666 5.89696 5.90925 5.92032 5.94009 5.94616 5.95677 5.96512 5.99565 6.01712 6.02419 6.94421 6.94536 6.95838 6.96085 6.97202 6.98129 6.98770 6.99504 7.00493 7.01057 7.01271 7.01509 7.02102 7.02383 7.03188 7.03363 7.04437 7.04767 7.06054 7.06910 7.07557 7.08506 7.09430 7.09820 7.12370 7.12473 7.13997 7.15484 7.16051 7.20521 14.36955 14.37104 14.37413 14.37901 14.38245 14.38323 14.38445 14.38874 14.39357 14.39622 14.39825 14.40243 14.40355 14.40481 14.40683 14.41033 14.41041 14.41381 14.41698 14.42022 14.42417 14.42692 14.42966 14.43655 14.43920 14.44502 14.44846 14.44980 14.45652 14.45969 14.46571 14.46865 14.47598 14.48214 14.48458 14.49240 14.49645 14.50071 14.50429 14.50988 14.51165 14.51636 14.53774 14.58998 14.60675 14.66168 14.66947 14.67417 14.67755 14.68773 14.69192 14.69396 14.69693 14.70292 14.70712 14.71617 14.71821 14.74098 14.79531 14.81377 15.05465 15.06144 15.06460 15.06748 15.06973 15.07053 15.07354 15.08067 15.08172 15.08364 15.08696 15.08855 15.08925 15.09430 15.09744 50.02394 50.02663 50.03324 50.03845 50.04017 50.05241 50.05665 50.06666 50.06919 50.08115 50.09251 50.09992 50.11077 50.11777 50.15431 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 -0.891710 0.497767 0.292706 -0.768818 0.306403 -0.794285 0.388812 0.471454 0.378820 -0.780639 0.295354 -0.807303 0.513788 -0.844471 0.433593 0.390848 -0.762697 0.353794 0.404895 -0.849497 0.427262 0.410158 -0.754253 0.319912 0.445736 -0.833803 0.412556 0.405424 -0.999385 0.507618 0.554823 -0.791662 0.312977 0.481174 -0.882555 0.406571 0.462100 -0.726793 0.428276 0.316495 -0.872462 0.432543 0.441681 0.417970 0.448823 -0.00000 1.4155 -3.9126 -0.9864 4.2761 -92.0300 -100.5767 -111.7952 2.4440 4.1404 -4.8258 9.4373 0.8906 -10.3279 2.4440 4.1404 -4.8258 55.4307 -46.7584 29.2139 70.4475 16.9654 -41.9973 -53.5907 -46.5205 -64.9159 -6.5939 -3093.9994 -2432.3281 -1134.9857 -86.5990 244.8897 -42.2302 -14.0230 -35.9622 7.2178 -866.1488 -911.5659 -564.3412 -162.7201 4.1010 117.1725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2707642 RMSD=7.108e-09 Dipole=-1.0584115,-1.1962786,0.5281766 Quadrupole=5.6211437,2.9351514,-8.5562952,-3.2650622,2.3082658,2.695246 PG=C01 [X(H30O15)] 0 1.5443078209 2.0472817625 -0.8349784209 0 -1.5914464679 3.4661253042 0.3994359611 0 0.376007512 4.4925876169 0.7965155891 0 3.9192488184 -0.8363820949 0.5217948911 0 4.8601114562 -0.9327371621 0.713639979 0 3.4165974639 0.2058362139 -1.9654741495 0 2.8584093588 0.9533770437 -1.6719955176 0 3.8605929846 -0.45515157 -0.3878238226 0 2.7645339704 -0.4686116431 -2.242849509 0 -2.4661810924 3.0479280041 0.5888283653 0 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