Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF58 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:2.8687,3.4962,-1.3224;-1.2273,2.9419,.6625;.4337,2.1461,-.3392;3.4229,-.507,.421;2.95,.0305,1.0798;2.6641,.7626,-1.9238;2.8083,1.7117,-1.7414;3.2298,-.0577,-.4289;1.7209,.6307,-1.7396;-2.1938,2.8211,.7292;-2.5611,3.7026,.8447;.603,2.8853,.2687;1.054,2.4447,1.0175;-2.5976,1.1341,-1.5264;-2.5752,1.8055,-.8215;-3.0281,.3621,-1.1071;-1.9041,-3.112,-.5741;-1.2705,-2.8364,-1.2585;-1.3494,-3.184,.224;-2.7988,.4171,2.094;-2.6795,1.3022,1.7055;-3.1782,-.1154,1.3688;-3.5694,-1.0616,-.1472;-4.4618,-1.391,-.2905;-2.9638,-1.829,-.3072;2.1361,-2.8877,-.0736;2.5877,-2.0427,.1483;1.6163,-2.6837,-.8737;-.0638,.3147,-1.0656;-.9727,.6113,-1.3194;-.1394,.0408,-.1216;.002,-3.0472,1.4949;.1541,-3.5894,2.2748;.8478,-3.0539,.9723;-.2622,-.3662,1.5867;-.201,-1.3446,1.6576;-1.1769,-.1107,1.8544;.3165,-2.1735,-2.0902;.1883,-1.2422,-1.8004;.5285,-2.1278,-3.0292;1.8337,1.1736,2.0954;1.9899,1.3297,3.0317;2.5152,3.9001,-2.1209;1.0508,.5741,2.0461;2.098,3.4256,-.7296; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372095/Gau-28066.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372095/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF58/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/ CONF58 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 R53 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 41 7 8 9 29 11 15 21 13 45 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.834 0.9621 0.975 0.9763 1.8731 0.972 0.9729 0.9805 1.7693 1.8933 0.9772 1.7967 0.97 1.9337 0.9619 1.8925 1.8697 0.9789 1.877 1.84 0.9737 0.9783 1.7194 1.8004 0.9725 0.9746 1.6853 1.9104 1.8602 0.9739 0.9764 1.7224 1.8294 0.962 0.9907 0.9834 0.9757 1.6677 1.852 0.9892 0.9859 1.74 1.7604 0.962 0.9943 1.7224 0.9828 0.9867 1.679 0.9837 0.9637 0.962 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 7 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 12 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 5 5 5 13 13 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 17 17 17 18 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 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 45 13 45 45 41 16 30 30 19 25 25 38 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 13 42 44 42 44 44 101.9339 92.4301 104.1594 103.7747 110.7605 99.8601 103.9828 103.8921 94.9369 105.8341 102.1133 113.1632 120.8769 125.6297 86.5359 89.0925 107.635 151.809 102.5008 91.4368 99.7573 162.6065 104.1205 95.7823 97.1405 103.087 107.7812 106.5241 161.069 104.2992 96.1767 95.4753 88.1975 118.0556 110.0405 119.928 113.8163 106.1267 104.4818 107.3835 97.0969 135.2058 116.7406 82.2624 104.9775 107.0392 99.6107 128.8548 104.9746 92.958 106.7225 119.9542 99.0106 107.2071 105.548 94.6721 107.2126 119.2779 120.377 101.6204 95.2739 128.5617 99.1389 119.9164 105.7154 110.6541 121.622 94.2513 121.7957 93.1103 106.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A111 A112 A113 10 4 1 4 6 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 10 4 1 4 6 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 2 5 7 8 9 15 16 19 21 22 25 27 28 30 31 34 36 37 39 44 45 2 5 7 8 9 15 16 19 21 22 25 27 28 30 31 34 36 37 39 44 45 12 41 6 6 29 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 12 12 41 6 6 29 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 12 17 1 2 2 4 1 4 1 4 1 1 10 1 2 2 2 4 2 4 2 4 17 1 2 2 4 1 4 1 4 1 1 10 1 2 2 2 4 2 4 2 4 -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 -2 169.6189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8019 173.0624 173.8925 170.7786 173.1646 170.8075 166.4804 169.6569 169.1672 178.7758 180.5318 178.8441 174.5603 177.5332 172.3451 173.9081 174.5831 177.0461 173.523 169.9594 173.8503 172.3435 179.0756 183.6902 176.9987 166.791 176.0278 185.7319 185.9876 176.7292 180.3516 175.6259 194.1766 174.0954 181.3148 174.1631 171.8993 186.1493 172.3622 191.6281 188.4908 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 43 43 45 45 7 7 7 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 2 2 11 11 21 21 2 2 11 11 15 15 2 3 45 12 12 12 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 18 18 19 19 19 18 18 18 25 25 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 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 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 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 35 35 35 6 6 6 6 12 12 12 12 12 12 6 6 6 6 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 13 13 13 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 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 41 41 41 8 9 8 9 2 3 13 2 3 13 7 9 7 9 28 34 28 34 13 42 44 13 42 44 30 31 39 30 31 39 3 13 45 3 13 45 3 13 45 16 30 16 30 16 30 22 37 22 37 22 37 41 41 41 5 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 16 22 24 16 22 24 33 34 36 33 34 36 28 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 5 13 42 5 13 42 5 13 42 -177.0613 -79.5165 -72.564 24.9808 -108.3685 -25.834 76.393 -7.646 74.8884 177.1155 47.9812 -57.0276 160.9833 55.9745 96.3671 -5.9172 -12.2829 -114.5672 -0.0903 -153.7236 94.1583 -103.4063 102.9604 -9.1577 64.3265 -90.5725 171.9918 168.4272 13.5282 -83.9075 -143.1029 115.3797 -59.3575 -17.1581 -118.6755 66.5874 70.8435 -30.6739 154.589 123.3058 26.5753 -119.5012 143.7682 10.7455 -85.9851 -111.3853 -15.8992 115.0883 -149.4256 -10.6508 84.8353 94.5635 1.4992 -92.1809 43.2989 -163.4558 -52.4301 -14.4578 108.3842 -128.2094 81.7892 -155.3688 -31.9624 -96.15 58.6497 162.7379 159.2442 -45.9561 58.1321 -15.2954 97.113 -5.0848 -101.7533 123.9133 104.7499 8.0814 -126.252 -143.3562 -17.255 82.0629 106.6836 -127.2152 -27.8973 30.5639 -69.9121 175.1615 12.8184 -108.3889 122.7244 -83.3187 155.474 26.5873 -50.8685 -163.4473 51.1849 53.7971 -58.7817 155.8505 121.9298 -97.6601 27.9182 15.5253 155.9354 -78.4862 -124.7673 -28.494 85.7609 -17.2034 79.0698 -166.6753 -89.4499 156.1426 33.1429 108.6915 -5.716 -128.7157 -2.5417 -116.9492 120.051 170.4133 68.496 -56.6375 -54.0094 -155.9267 78.9398 54.137 -47.7804 -172.9138 -52.3052 59.1962 -154.0705 167.6011 -80.8975 65.8357 52.9273 164.4287 -48.8381 -65.0341 45.6093 169.4871 45.04 155.6834 -80.4387 -173.3469 -62.7035 61.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1475.8335812813 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= 6.94D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00236 0.00302 0.00314 0.00339 0.00380 0.00393 0.00405 0.00443 0.00465 0.00507 0.00525 0.00536 0.00667 0.00781 0.00868 0.01010 0.01029 0.01289 0.01425 0.01501 0.01559 0.01643 0.01901 0.01984 0.02133 0.02421 0.02496 0.02719 0.02749 0.02869 0.03077 0.03093 0.03158 0.03255 0.03369 0.03488 0.03550 0.03733 0.03794 0.03863 0.03965 0.04008 0.04211 0.04330 0.04388 0.04457 0.04543 0.04584 0.04612 0.04715 0.04815 0.04966 0.04996 0.05041 0.05105 0.05192 0.05253 0.05285 0.05367 0.05412 0.05465 0.05536 0.05635 0.05671 0.05739 0.05820 0.05872 0.05954 0.05965 0.06072 0.06088 0.06152 0.06252 0.06291 0.06421 0.06486 0.06506 0.06657 0.06718 0.06980 0.07006 0.07085 0.07213 0.07232 0.07319 0.07555 0.07745 0.07926 0.08028 0.08373 0.08509 0.08743 0.09123 0.10025 0.10857 0.11129 0.11538 0.12346 0.36381 0.39951 0.40177 0.41425 0.42034 0.43445 0.44791 0.45450 0.45926 0.46202 0.46779 0.47766 0.48471 0.48870 0.49202 0.49556 0.50153 0.50214 0.50673 0.50906 0.51225 0.51680 0.52657 0.53242 0.54698 0.55028 0.55036 0.55052 0.55061 0.56885 -3.92306681e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A111 A112 A113 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.50020 1.82353 1.85521 1.85700 3.44698 1.85047 1.84690 1.85621 3.40413 3.52773 1.85037 3.43200 1.84381 3.52396 1.82321 3.52352 3.48181 1.85265 3.44555 3.49030 1.84719 1.85067 3.33875 3.44382 1.84888 1.84685 3.27010 3.48354 3.50983 1.84771 1.84985 3.34725 3.45426 1.82325 1.87085 1.85915 1.84883 3.27682 3.49334 1.86573 1.86538 3.35151 3.34884 1.82294 1.87168 3.36847 1.85324 1.86183 3.24666 1.86113 1.82349 1.82330 1.86621 1.95547 1.59211 1.83518 1.81969 1.93908 1.73411 1.80437 1.81838 1.63169 1.86055 1.81044 2.00193 2.15766 2.17507 1.40856 1.59792 1.89090 2.55184 1.79159 1.66667 1.78475 2.81160 1.82995 1.65862 1.69676 1.80634 1.90405 1.92536 2.91474 1.83334 1.70186 1.66317 1.42590 2.11657 1.94505 2.13626 1.96017 1.85466 1.82719 1.89791 1.72299 2.34155 2.07830 1.40954 1.83578 1.83594 1.71657 2.29730 1.79198 1.52185 1.86723 2.17598 1.70364 1.94013 1.80802 1.64152 1.87508 2.09330 2.06762 1.68271 1.70877 2.23296 1.72889 2.15147 1.85597 1.83641 2.12442 1.66145 2.19235 1.64313 1.85691 2.89815 3.06582 2.99021 3.05373 2.98265 2.98898 2.97637 2.92153 3.00072 2.99193 3.10539 3.14400 3.11368 3.03334 3.04443 2.96869 2.97988 3.01238 3.06126 3.02506 2.93728 3.04964 3.01589 3.21229 3.23430 3.09034 2.96192 3.10456 3.25744 3.19958 3.03878 3.14246 3.07092 3.32770 3.05607 3.15609 3.00867 2.99945 3.24152 2.91342 3.36682 3.24220 3.13625 -1.48416 -1.30187 0.36090 -2.03119 -0.35690 1.44455 -0.09483 1.57946 -2.90228 0.86694 -0.96414 2.84370 1.01261 1.64696 -0.17852 -0.25608 -2.08155 -0.02970 -2.68314 1.63041 -1.83729 1.79245 -0.17718 1.13055 -1.68572 2.93452 2.93126 0.11498 -1.54796 -2.60713 1.89343 -0.95746 -0.32152 -2.10414 1.32816 1.10709 -0.67554 2.75677 2.15174 0.46611 -2.02707 2.57048 0.17130 -1.51434 -1.90964 -0.23418 2.01779 -2.58994 -0.15436 1.52109 1.68360 0.00892 -1.71160 0.83440 -2.83268 -0.85042 -0.20949 1.93116 -2.13430 1.45725 -2.68528 -0.46756 -1.72174 1.07900 2.87234 2.72415 -0.75829 1.03505 -0.44162 1.60820 -0.15290 -1.70487 2.18920 1.81273 0.26076 -2.12835 -2.43684 -0.24891 1.44457 1.88012 -2.21514 -0.52166 0.65910 -1.08817 3.13677 0.15868 -1.96883 2.06984 -1.54243 2.61325 0.36873 -0.86408 -2.89559 0.86164 0.97728 -1.05423 2.70300 2.07118 -1.73022 0.54487 0.20167 2.68346 -1.32464 -2.15643 -0.43829 1.59584 -0.23628 1.48186 -2.76719 -1.53381 2.73482 0.63927 1.87348 -0.14108 -2.23663 -0.03148 -2.04604 2.14159 2.93008 1.24491 -1.01634 -1.01167 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-0.00019 0.00005 0.00012 0.00000 0.00006 0.00012 0.00001 0.00016 0.00023 0.00012 -0.00020 -0.00001 -0.00008 -0.00023 -0.00004 -0.00012 -0.00020 -0.00001 -0.00009 0.00074 -0.00001 -0.00008 0.00003 -0.00070 -0.00004 -0.00003 -0.00002 -0.00006 0.00032 -0.00007 -0.00011 -0.00000 -0.00033 -0.00001 -0.00054 -0.00007 0.00002 0.00102 -0.00056 0.00001 -0.00002 -0.00006 0.00019 -0.00001 -0.00005 -0.00079 -0.00003 0.00030 -0.00001 -0.00003 0.00077 0.00018 -0.00001 0.00004 -0.00002 -0.00003 -0.00000 0.00019 0.00004 -0.00004 -0.00059 0.00023 -0.00003 -0.00004 0.00032 -0.00002 -0.00007 0.00034 0.00006 -0.00001 -0.00001 -0.00005 0.00012 -0.00052 -0.00007 -0.00009 0.00000 0.00018 0.00042 0.00002 0.00065 0.00006 0.00014 -0.00020 0.00044 -0.00072 0.00052 0.00028 0.00032 -0.00024 0.00004 -0.00011 -0.00016 0.00049 -0.00004 -0.00004 -0.00049 0.00009 0.00074 -0.00079 0.00014 -0.00003 -0.00033 -0.00043 -0.00004 0.00002 -0.00020 -0.00025 0.00050 -0.00001 0.00001 -0.00007 0.00008 0.00030 -0.00014 0.00015 -0.00006 -0.00037 -0.00021 0.00052 0.00022 -0.00010 0.00014 -0.00054 -0.00045 -0.00017 0.00005 0.00017 -0.00008 0.00051 -0.00051 -0.00042 -0.00017 -0.00072 -0.00016 0.00134 -0.00004 0.00031 -0.00075 -0.00003 0.00051 -0.00006 -0.00001 -0.00009 -0.00049 0.00011 -0.00007 -0.00038 0.00035 0.00042 -0.00006 0.00021 0.00020 -0.00002 0.00009 0.00012 -0.00045 -0.00025 0.00020 -0.00014 0.00024 -0.00002 -0.00011 0.00012 -0.00016 -0.00041 -0.00014 0.00030 -0.00005 -0.00016 0.00019 0.00027 0.00040 -0.00007 -0.00031 -0.00015 -0.00039 0.00024 0.00020 -0.00048 0.00021 0.00009 0.00047 0.00022 0.00018 0.00033 0.00112 0.00005 0.00083 -0.00084 -0.00055 -0.00054 -0.00090 -0.00061 -0.00060 -0.00017 -0.00039 -0.00018 -0.00040 0.00006 -0.00003 0.00007 -0.00002 0.00060 0.00027 0.00053 0.00060 0.00027 0.00053 -0.00012 -0.00059 -0.00046 0.00041 -0.00006 0.00008 -0.00032 -0.00044 -0.00021 0.00031 0.00019 0.00043 0.00088 0.00076 0.00099 -0.00059 -0.00012 0.00004 0.00051 -0.00041 0.00006 -0.00007 -0.00058 0.00091 0.00040 0.00024 -0.00027 -0.00054 -0.00094 -0.00079 0.00051 0.00039 0.00052 0.00037 0.00008 -0.00019 0.00027 -0.00002 -0.00029 0.00052 0.00053 0.00028 0.00061 0.00062 0.00037 -0.00235 -0.00288 0.00070 0.00063 0.00044 0.00082 0.00074 0.00056 -0.00037 0.00056 0.00009 -0.00102 -0.00008 -0.00056 0.00224 0.00250 0.00312 -0.00032 -0.00028 -0.00054 0.00012 0.00016 -0.00010 0.00004 0.00028 0.00022 -0.00007 0.00017 0.00011 0.00005 0.00087 0.00017 0.00003 0.00086 0.00016 -0.00025 -0.00047 0.00002 -0.00023 -0.00045 0.00003 -0.00059 -0.00050 0.00000 -0.00088 -0.00078 -0.00029 -0.00047 -0.00038 0.00012 -0.00020 0.00022 -0.00116 0.00008 0.00050 -0.00088 -0.00007 0.00035 -0.00103 0.00035 0.00040 0.00006 0.00009 0.00015 -0.00020 0.00059 0.00064 0.00030 -0.00048 -0.00016 0.00037 -0.00048 -0.00017 0.00037 -0.00053 -0.00022 0.00032 3.50095 1.82352 1.85512 1.85704 3.44628 1.85043 1.84688 1.85619 3.40407 3.52805 1.85030 3.43189 1.84381 3.52363 1.82319 3.52298 3.48174 1.85267 3.44658 3.48974 1.84720 1.85065 3.33869 3.44400 1.84887 1.84680 3.26932 3.48351 3.51013 1.84770 1.84982 3.34801 3.45444 1.82323 1.87089 1.85914 1.84881 3.27682 3.49353 1.86577 1.86534 3.35091 3.34907 1.82291 1.87164 3.36879 1.85322 1.86175 3.24700 1.86118 1.82348 1.82329 1.86615 1.95560 1.59159 1.83511 1.81960 1.93908 1.73429 1.80479 1.81840 1.63234 1.86061 1.81058 2.00173 2.15810 2.17435 1.40908 1.59820 1.89122 2.55160 1.79163 1.66656 1.78459 2.81210 1.82991 1.65858 1.69628 1.80643 1.90479 1.92457 2.91488 1.83331 1.70152 1.66274 1.42586 2.11659 1.94486 2.13601 1.96068 1.85465 1.82721 1.89783 1.72307 2.34185 2.07816 1.40969 1.83573 1.83556 1.71635 2.29783 1.79220 1.52175 1.86738 2.17544 1.70319 1.93996 1.80807 1.64170 1.87500 2.09381 2.06712 1.68229 1.70860 2.23224 1.72874 2.15281 1.85593 1.83672 2.12368 1.66142 2.19285 1.64307 1.85689 2.89806 3.06533 2.99032 3.05366 2.98227 2.98933 2.97680 2.92146 3.00092 2.99213 3.10537 3.14409 3.11380 3.03289 3.04418 2.96890 2.97974 3.01262 3.06125 3.02495 2.93741 3.04949 3.01548 3.21214 3.23460 3.09029 2.96176 3.10474 3.25770 3.19998 3.03871 3.14215 3.07078 3.32731 3.05630 3.15629 3.00819 2.99966 3.24161 2.91389 3.36704 3.24238 3.13658 -1.48304 -1.30183 0.36174 -2.03203 -0.35745 1.44401 -0.09574 1.57885 -2.90288 0.86677 -0.96453 2.84352 1.01221 1.64702 -0.17855 -0.25600 -2.08157 -0.02910 -2.68287 1.63095 -1.83669 1.79272 -0.17664 1.13043 -1.68632 2.93406 2.93167 0.11492 -1.54789 -2.60746 1.89299 -0.95766 -0.32120 -2.10395 1.32859 1.10797 -0.67478 2.75776 2.15115 0.46599 -2.02703 2.57099 0.17089 -1.51427 -1.90971 -0.23476 2.01870 -2.58954 -0.15412 1.52083 1.68306 0.00799 -1.71238 0.83491 -2.83229 -0.84989 -0.20912 1.93124 -2.13449 1.45753 -2.68530 -0.46785 -1.72123 1.07953 2.87262 2.72476 -0.75767 1.03542 -0.44397 1.60532 -0.15220 -1.70424 2.18964 1.81355 0.26150 -2.12780 -2.43721 -0.24835 1.44466 1.87910 -2.21523 -0.52222 0.66135 -1.08567 3.13989 0.15837 -1.96911 2.06929 -1.54230 2.61341 0.36862 -0.86403 -2.89532 0.86186 0.97722 -1.05407 2.70311 2.07122 -1.72934 0.54505 0.20170 2.68432 -1.32448 -2.15668 -0.43876 1.59586 -0.23651 1.48141 -2.76716 -1.53441 2.73432 0.63927 1.87260 -0.14186 -2.23691 -0.03196 -2.04642 2.14172 2.92988 1.24513 -1.01749 -1.01159 -2.69634 1.32422 0.85526 -0.82949 -3.09211 -0.91514 1.03318 -2.70734 2.88141 -1.45346 1.08921 0.87350 2.82181 -0.91870 -1.08006 0.75661 3.00737 0.91583 2.75250 -1.27993 -2.91401 -1.07733 1.17342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001466 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.878915e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 41 7 8 9 29 11 15 21 13 45 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8522 0.965 0.9817 0.9827 1.8241 0.9792 0.9773 0.9823 1.8014 1.8668 0.9792 1.8161 0.9757 1.8648 0.9648 1.8646 1.8425 0.9804 1.8233 1.847 0.9775 0.9793 1.7668 1.8224 0.9784 0.9773 1.7305 1.8434 1.8573 0.9778 0.9789 1.7713 1.8279 0.9648 0.99 0.9838 0.9784 1.734 1.8486 0.9873 0.9871 1.7735 1.7721 0.9647 0.9904 1.7825 0.9807 0.9852 1.7181 0.9849 0.9649 0.9648 0.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 7 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 12 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 5 5 5 13 13 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 17 17 17 18 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 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 45 13 45 45 41 16 30 30 19 25 25 38 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 13 42 44 42 44 44 112.0404 91.2214 105.148 104.2603 111.1011 99.3571 103.3827 104.1852 93.4891 106.6019 103.7305 114.702 123.6248 124.6224 80.7044 91.5542 108.3407 146.2097 102.6507 95.493 102.2588 161.0929 104.8483 95.0319 97.2173 103.4958 109.0943 110.3149 167.0021 105.0427 97.5091 95.2924 81.6981 121.2708 111.4433 122.3989 112.3096 106.2644 104.6905 108.7421 98.7198 134.1609 119.0777 80.7605 105.1826 105.1913 98.3521 131.6258 102.6731 87.1956 106.9847 124.6742 97.6112 111.1612 103.5917 94.0524 107.4342 119.9372 118.4659 96.4125 97.9052 127.9392 99.0583 123.27 106.339 105.2185 121.7204 95.1938 125.6122 94.1441 106.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A111 A112 10 4 1 4 6 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 10 4 1 4 6 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 2 5 7 8 9 15 16 19 21 22 25 27 28 30 31 34 36 37 39 44 45 2 5 7 8 9 15 16 19 21 22 25 27 28 30 31 34 36 37 39 44 12 41 6 6 29 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 12 12 41 6 6 29 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 17 1 2 2 4 1 4 1 4 1 1 10 1 2 2 2 4 2 4 2 4 17 1 2 2 4 1 4 1 4 1 1 10 1 2 2 2 4 2 4 2 -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 -2 166.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6588 171.3266 174.9656 170.8932 171.2561 170.5337 167.3911 171.9284 171.4248 177.9259 180.1379 178.4008 173.7977 174.4328 170.0937 170.7346 172.5969 175.3975 173.3232 168.2938 174.7317 172.7977 184.0504 185.3117 177.0636 169.7056 177.878 186.6374 183.3223 174.1092 180.0498 175.9509 190.6634 175.0998 180.8308 172.3841 171.8557 185.7253 166.9267 192.9044 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 D138 D139 D140 D141 D142 D143 D144 D145 43 43 45 45 7 7 7 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 2 2 11 11 21 21 2 2 11 11 15 15 2 3 45 12 12 12 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 18 18 19 19 19 18 18 18 25 25 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 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 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 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 35 35 6 6 6 6 12 12 12 12 12 12 6 6 6 6 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 13 13 13 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 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 41 41 8 9 8 9 2 3 13 2 3 13 7 9 7 9 28 34 28 34 13 42 44 13 42 44 30 31 39 30 31 39 3 13 45 3 13 45 3 13 45 16 30 16 30 16 30 22 37 22 37 22 37 41 41 41 5 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 16 22 24 16 22 24 33 34 36 33 34 36 28 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 5 13 42 5 13 42 5 13 179.694 -85.0359 -74.5919 20.6781 -116.3787 -20.4487 82.7666 -5.4336 90.4964 -166.2883 49.6722 -55.2412 162.9319 58.0185 94.3636 -10.2282 -14.6722 -119.264 -1.7019 -153.7327 93.4158 -105.2691 102.7001 -10.1514 64.7759 -96.5847 168.1354 167.9487 6.5881 -88.6918 -149.3777 108.4853 -54.8583 -18.4215 -120.5584 76.098 63.4316 -38.7053 157.9511 123.2857 26.7061 -116.1426 147.2779 9.8145 -86.765 -109.4141 -13.4175 115.6106 -148.3928 -8.8444 87.1522 96.4632 0.5113 -98.0673 47.8076 -162.3005 -48.7252 -12.0029 110.6473 -122.2866 83.4944 -153.8555 -26.7893 -98.6487 61.8224 164.573 156.0823 -43.4466 59.304 -25.3027 92.1429 -8.7607 -97.6817 125.432 103.8616 14.9406 -121.9457 -139.6206 -14.2617 82.7676 107.7227 -126.9184 -29.8891 37.7637 -62.3474 179.7238 9.0918 -112.8055 118.5929 -88.3745 149.7281 21.1265 -49.5079 -165.9052 49.3684 55.9943 -60.403 154.8706 118.6696 -99.1342 31.2189 11.5547 153.7509 -75.896 -123.5545 -25.1122 91.435 -13.5379 84.9044 -158.5483 -87.881 156.6934 36.6272 107.3426 -8.083 -128.1492 -1.8039 -117.2295 122.7043 167.8811 71.3279 -58.2318 -57.9644 -154.5175 75.9228 49.0066 -47.5465 -177.1062 -52.4533 59.1738 -155.1222 165.0873 -83.2855 62.4184 50.0142 161.6414 -52.6547 -61.8556 43.3599 172.2881 52.5007 157.7161 -73.3557 -166.9297 -61.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0516135564 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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6.282333 3.383451 3.470145 4.807245 4.184185 5.449920 5.694649 4.937291 4.643627 3.384679 4.253128 3.820423 3.513881 3.842001 3.551174 3.499229 3.801516 4.012329 3.403332 1.771288 2.132170 2.101326 3.281678 4.149387 3.239879 4.689050 4.523779 4.597180 3.122430 3.209442 2.220754 3.263400 3.893088 3.706393 0.985236 1.584746 0.000000 6.258185 6.025245 4.553996 4.351725 4.703700 3.729455 4.603825 3.982793 3.131249 6.276689 7.202856 5.503138 5.588087 4.481200 5.108688 4.348600 2.805372 1.843412 3.062428 5.793725 5.905355 5.303904 4.485406 5.154859 3.749207 2.815916 3.195482 1.848597 2.741319 3.163649 2.971639 3.856017 4.740585 3.374019 4.124550 3.932434 4.656076 0.000000 5.431051 5.082181 3.593203 3.997181 4.210824 3.115374 3.890184 3.528826 2.358151 5.375363 6.289704 4.553758 4.704882 3.716948 4.270032 3.719162 3.065693 2.206245 3.288181 5.181960 5.169623 4.766040 4.160961 4.936279 3.585067 3.094557 3.197214 2.227228 1.773541 2.244525 2.151381 3.982513 4.921397 3.570608 3.573269 3.607384 4.075013 0.984865 0.000000 6.404557 6.562361 5.016357 4.876033 5.328680 3.804207 4.693332 4.376132 3.328835 6.826434 7.715334 5.979238 6.166521 4.816760 5.531543 4.785440 3.529111 2.552761 3.917477 6.582771 6.622937 6.050755 5.091611 5.688572 4.407600 3.482110 3.835908 2.511089 3.267138 3.604136 3.709824 4.787282 5.646803 4.261374 5.023337 4.885487 5.533522 0.964949 1.560701 0.000000 4.313903 3.806620 2.963752 2.837282 1.866793 4.228265 4.136781 3.155435 3.948219 4.536201 5.193388 2.792596 1.846987 5.726481 5.307032 5.891723 6.187804 5.974708 5.654580 4.691523 4.509092 5.240379 6.317141 7.259681 6.151790 4.606684 3.829501 4.868405 3.775083 4.437702 3.186864 4.707185 5.163487 4.530020 2.685780 3.310537 3.294406 5.607669 4.930582 6.335942 0.000000 5.005215 4.344718 3.825945 3.476745 2.511947 5.136286 5.003154 3.944056 4.904002 5.020361 5.585863 3.510251 2.533313 6.493522 5.999776 6.610994 6.832114 6.710039 6.218570 5.014804 4.890176 5.678336 6.915880 7.830584 6.778120 5.224824 4.466207 5.602832 4.696829 5.312413 4.043249 5.090555 5.393975 4.996752 3.221622 3.760477 3.722665 6.465562 5.829940 7.227499 0.964850 0.000000 0.964970 4.688465 3.421883 5.209086 5.070373 3.330980 2.388170 4.429185 3.592166 5.550983 5.821048 3.248518 3.787590 5.962340 5.742150 6.786140 8.557056 7.901612 8.575680 7.624653 6.908217 7.825601 8.264453 9.132079 8.291801 7.237799 6.477434 6.928788 4.680035 4.997851 5.257061 8.512433 9.295903 8.057608 6.466988 7.227449 6.859220 6.662393 5.820906 6.707875 5.168313 5.867039 0.000000 4.867674 3.603628 2.906806 3.064252 2.189510 4.382339 4.454976 3.381011 3.913308 4.175951 4.935278 2.959230 2.156443 5.156659 4.786017 5.188098 5.311072 5.187359 4.760775 3.867999 3.818750 4.370366 5.433062 6.362827 5.246296 4.194517 3.575097 4.402089 3.324904 3.924987 2.553918 3.881143 4.381849 3.834476 1.718059 2.365411 2.352874 5.061697 4.417104 5.868834 0.987553 1.563337 5.660047 0.000000 0.981734 3.489946 2.150618 4.224305 3.868883 2.956977 2.114727 3.592450 2.966302 4.431639 4.812664 1.823308 2.246036 5.199750 4.858120 5.913284 7.554077 7.004103 7.464491 6.292481 5.621636 6.587845 7.230087 8.141980 7.254916 6.294693 5.504649 6.076711 3.709555 4.111406 4.072799 7.262775 8.009298 6.891443 5.062497 5.866872 5.451316 5.984747 5.089955 6.244077 3.678905 4.385834 1.545987 4.160865 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:4.5122,.9229,-.8627;.8841,3.1131,.5114;1.621,1.3007,-.2337;2.3159,-2.3895,.8573;2.1941,-1.6296,1.4597;2.719,-1.1277,-1.6021;3.4069,-.4553,-1.4192;2.5298,-1.9795,-.0093;1.8784,-.641,-1.5093;.0518,3.6323,.4532;.2953,4.5579,.5752;2.1809,1.8389,.3627;2.1882,1.3085,1.1871;-1.1304,2.4326,-1.8147;-.7728,2.9757,-1.0848;-2.002,2.1227,-1.4931;-3.2714,-1.3538,-.8151;-2.5101,-1.5907,-1.3821;-3.0214,-1.7064,.0614;-2.1388,2.2707,1.5753;-1.4147,2.8254,1.2232;-2.6793,2.0328,.7946;-3.4609,1.3578,-.7137;-4.3559,1.5968,-.9834;-3.4147,.3695,-.7508;-.1087,-3.5607,.1508;.7354,-3.1469,.4409;-.3252,-3.1168,-.6938;.2924,.2157,-1.0316;-.2108,.9837,-1.3946;-.0837,.062,-.132;-2.1296,-2.4021,1.5347;-2.4438,-2.9069,2.2943;-1.4009,-2.9285,1.1189;-.687,-.0624,1.5296;-1.2673,-.8455,1.6379;-1.2507,.7392,1.6319;-.8661,-2.0323,-2.0896;-.3862,-1.209,-1.8413;-.6451,-2.2075,-3.0125;1.8558,-.0494,2.3942;1.9697,.0087,3.3506;4.7556,1.5081,-1.5903;.8821,-.0547,2.2293;3.7629,1.3704,-.4131; 0.3134704 0.2717693 0.2043038 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.88D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 -1.56969504e+00 2.93007633e+00 5.12316865e-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 0.003209609 -0.000881542 0.000281086 0.003792218 0.000577149 -0.000352350 -0.000906519 -0.003316742 -0.002239217 0.001969527 -0.002230611 0.000210876 -0.001564576 0.002110891 0.002629690 0.002512267 -0.002027241 -0.001076499 0.000967098 0.002378299 -0.000093064 -0.000172512 0.001129620 -0.002031524 -0.005281299 -0.001013181 0.001075368 -0.001862702 -0.003233679 -0.000487698 -0.001541987 0.002757709 0.000585752 -0.000507436 0.002128808 -0.000144520 0.001112484 -0.000716220 0.001644997 -0.000821967 0.001027581 -0.002881811 0.000142337 0.002250796 0.002542890 -0.001106101 -0.002142429 0.001127890 -0.002441874 -0.001240227 -0.000242613 0.003046095 0.000643910 -0.002583499 0.002328144 -0.000358057 0.002853151 -0.000778338 0.000037516 0.002771784 0.000314898 0.003111318 -0.001341222 -0.001146419 -0.001686796 -0.002452402 0.000508331 0.002673607 0.000913707 -0.002752327 -0.000972774 -0.000395145 0.000176943 -0.000970562 -0.000149051 0.001581666 -0.001831452 0.000316123 0.001347089 0.001193388 0.000438900 -0.002037396 0.000414235 -0.002531460 0.002293245 0.001410791 -0.000855780 0.001195215 -0.000437237 0.000155861 0.000243082 0.000195431 0.000795160 -0.001991666 -0.000338727 -0.000912897 0.000183834 -0.001677567 0.002297396 0.000378906 -0.000416803 0.000348482 0.000542556 0.000712807 -0.000238922 -0.000283791 -0.000715452 0.000170748 0.000213021 -0.000553090 0.000048303 -0.000249960 -0.003464935 -0.000021912 -0.000182333 0.003568835 0.000692180 0.000163109 -0.000399876 -0.001376206 0.001887512 0.000944802 -0.001904974 0.000934681 0.000644413 0.002712077 -0.000398659 0.002158260 -0.003055011 -0.001808114 -0.001066501 -0.000296753 -0.003207890 -0.000378464 0.003052108 0.005281299 0.001711729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23164360367 -1147.23164527913 -0.000001675461 -1147.23164526427 0.000000014868 -1147.23164530800 -0.000000043734 -1147.23164530838 -0.000000000378 -1147.23164530844 -0.000000000059 -1147.23164531 6 1.143318820516e+03 -5.659832739899e+03 1.894699704423e+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) PT26365.300S Thu Jul 18 10:09:37 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 -0.723662 0.386810 0.321157 -0.747671 0.361631 -0.783988 0.424287 0.377200 0.351558 -0.748018 0.357159 -0.669104 0.363352 -0.751441 0.366957 0.393671 -0.683898 0.345859 0.352522 -0.732016 0.374005 0.382812 -0.787647 0.352881 0.418480 -0.757937 0.397961 0.369331 -0.835880 0.437865 0.416118 -0.785226 0.359098 0.403182 -0.885762 0.454108 0.420332 -0.757171 0.415231 0.340157 -0.780652 0.350731 0.316483 0.433305 0.385829 -0.00000 -19.13125 -19.12930 -19.12771 -19.12734 -19.12730 -19.12532 -19.12336 -19.12310 -19.11959 -19.11637 -19.11512 -19.11425 -19.11368 -19.11217 -19.11090 -1.03252 -1.02452 -1.02145 -1.02001 -1.01621 -1.01524 -1.01244 -1.00889 -1.00738 -1.00186 -1.00109 -0.99469 -0.99350 -0.99061 -0.98784 -0.54705 -0.54663 -0.54309 -0.54257 -0.53725 -0.53322 -0.53120 -0.52969 -0.52934 -0.52547 -0.52384 -0.52238 -0.52117 -0.51874 -0.51687 -0.44727 -0.43740 -0.43607 -0.42557 -0.41995 -0.41090 -0.40157 -0.39792 -0.39555 -0.39470 -0.38979 -0.38593 -0.37888 -0.37580 -0.36317 -0.33159 -0.33032 -0.32933 -0.32792 -0.32635 -0.32623 -0.32484 -0.32208 -0.32075 -0.31912 -0.31700 -0.31632 -0.31456 -0.31409 -0.31222 -0.00047 0.02866 0.03216 0.04049 0.05679 0.06052 0.07294 0.07936 0.08021 0.09777 0.10264 0.10829 0.10883 0.11101 0.11232 0.12323 0.12644 0.13441 0.14110 0.14317 0.14719 0.15254 0.15470 0.16324 0.16437 0.16753 0.17054 0.17455 0.18306 0.18555 0.19043 0.19116 0.19743 0.19957 0.20454 0.20955 0.21085 0.21481 0.22103 0.22248 0.22766 0.23232 0.23238 0.24022 0.24113 0.24496 0.24624 0.25330 0.25856 0.25998 0.26368 0.26777 0.26906 0.27083 0.27187 0.27315 0.27779 0.27945 0.28123 0.28644 0.28825 0.29083 0.29223 0.29523 0.29616 0.29979 0.30714 0.30856 0.31490 0.32128 0.34382 0.34659 0.36806 0.36959 0.38401 0.39401 0.40662 0.42466 0.43515 0.44557 0.45084 0.46622 0.46843 0.47976 0.48996 0.49926 0.50881 0.51149 0.52231 0.52612 0.52848 0.53906 0.54205 0.54658 0.55118 0.55466 0.56352 0.57010 0.57612 0.59222 0.59481 0.60057 0.60322 0.61042 0.61801 0.62681 0.63504 0.64637 0.65559 0.65679 0.66385 0.66835 0.68019 0.68736 0.70283 0.70779 0.71605 0.73210 0.74044 0.77998 0.93312 0.94293 0.95465 0.95854 0.96746 0.97795 0.98465 0.99711 1.00096 1.00468 1.00851 1.01444 1.01977 1.03009 1.03519 1.03989 1.04526 1.04984 1.05109 1.05934 1.06268 1.07185 1.07260 1.07685 1.08339 1.08661 1.08872 1.09147 1.09700 1.10510 1.10787 1.11189 1.11217 1.12638 1.13404 1.13691 1.14108 1.14628 1.16389 1.16742 1.17414 1.18610 1.20289 1.22761 1.23676 1.24589 1.25559 1.26868 1.27644 1.28553 1.29261 1.29814 1.29972 1.31139 1.31556 1.32319 1.32689 1.33542 1.34441 1.35106 1.36728 1.36889 1.37872 1.38193 1.38997 1.39588 1.40677 1.40768 1.41261 1.42269 1.43238 1.44338 1.45416 1.46080 1.46593 1.47531 1.48482 1.49321 1.49520 1.50291 1.51445 1.52778 1.53399 1.54301 1.55482 1.55849 1.56379 1.57372 1.58527 1.58942 1.59218 1.60639 1.61621 1.61932 1.63247 1.64653 1.65896 1.67323 1.68179 1.69539 1.69947 1.70348 1.72280 1.72757 1.73603 1.75023 1.75829 1.76360 1.77621 1.77974 1.78935 1.79411 1.80243 1.80542 1.82605 1.82758 1.83784 1.85670 1.86684 1.90169 2.03124 2.04439 2.04650 2.05902 2.06526 2.06904 2.15191 2.18406 2.20398 2.23516 2.24788 2.25578 2.29638 2.30550 2.31639 2.33338 2.34220 2.35012 2.35274 2.36659 2.37378 2.38713 2.39699 2.42102 2.43988 2.44991 2.46481 2.48388 2.50512 2.52097 2.54293 2.55054 2.56017 2.56520 2.57828 2.58128 2.66693 2.67897 2.69432 2.70252 2.71333 2.71973 2.72916 2.73117 2.74501 2.74958 2.75489 2.76391 2.78061 2.79004 2.80321 2.80557 2.81721 2.83014 2.84857 2.86199 2.86733 2.87294 2.94247 2.94449 3.06914 3.07355 3.07612 3.08306 3.08770 3.09106 3.09838 3.10486 3.10808 3.11402 3.11912 3.12002 3.12601 3.12889 3.13666 3.14040 3.14543 3.15333 3.15767 3.16591 3.16816 3.17728 3.18065 3.18545 3.19069 3.19703 3.19856 3.20984 3.21567 3.22181 3.29981 3.30811 3.30884 3.31455 3.31856 3.32240 3.32714 3.33630 3.34134 3.35652 3.37086 3.37530 3.39367 3.39654 3.39962 3.68897 3.69727 3.70157 3.70889 3.72465 3.73173 3.73221 3.73923 3.74340 3.75664 3.76429 3.77009 3.78065 3.78552 3.86518 3.91049 3.91661 3.91960 3.92373 3.92857 3.93474 3.93737 3.94381 3.95426 3.96040 3.96229 3.96553 3.98779 4.00210 4.02115 5.00021 5.00867 5.01481 5.01999 5.02741 5.03894 5.04107 5.04717 5.05561 5.05970 5.06538 5.07558 5.14838 5.21229 5.24312 5.36540 5.38993 5.40757 5.42093 5.42298 5.43690 5.44680 5.45782 5.46237 5.47043 5.49945 5.51241 5.53433 5.56874 5.58676 5.65975 5.66519 5.66633 5.67288 5.67749 5.68151 5.68943 5.70712 5.72447 5.75410 5.76214 5.76824 5.78952 5.80385 5.82327 49.87220 49.89019 49.90596 49.91360 49.91660 49.92312 49.92823 49.93234 49.94280 49.94587 49.95985 49.96373 49.96636 49.97488 50.01180 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 -0.740049 0.387472 0.336337 -0.752795 0.368817 -0.779125 0.415259 0.371656 0.351057 -0.758241 0.363988 -0.684667 0.365084 -0.765118 0.375166 0.391317 -0.708424 0.363267 0.360135 -0.749702 0.382105 0.384066 -0.777080 0.356824 0.405930 -0.749177 0.386861 0.368366 -0.810469 0.439031 0.416530 -0.773224 0.363887 0.385838 -0.869953 0.441414 0.422528 -0.748020 0.394878 0.349330 -0.770162 0.354940 0.321917 0.420184 0.392019 -0.00000 -1.38762479e+00 2.92059799e+00 7.29973998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5270 7.4234 1.8554 8.4255 -119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264 -12.1743 -4.2508 16.4251 20.8194 0.9346 -3.3264 -113.2747 164.0861 37.5664 -13.1468 78.8951 -17.6080 22.3282 -49.7314 14.4408 22.2546 -3399.2959 -2577.6986 -985.0166 27.2264 -68.1340 240.7419 46.1079 81.3990 18.0570 -1008.6615 -670.0484 -634.8883 -209.1049 -64.1007 172.6311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2316453 6.094E-9 1.936E-5 -20.6336882,9.5793179,11.0543703,0.6264921,6.6325842,-1.5717235 C01 [X(H30O15)] -2.7707924 1.451577 1.0972195 0.000009495 0.000023864 0.000017703 0.000007000 0.000004463 -0.000008263 0.000004833 -0.000000003 -0.000008618 -0.000002939 -0.000000157 0.000016849 0.000006651 -0.000003045 0.000016776 -0.000001217 0.000004418 0.000006878 -0.000003995 -0.000033534 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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:2.8323,3.5,-1.3223;-1.1434,3.0043,.6264;.4393,2.0218,-.3291;3.3946,-.4316,.404;2.9164,.1009,1.0696;2.5949,.7675,-1.9888;2.7423,1.7242,-1.8411;3.1899,.008,-.4502;1.6555,.6325,-1.7623;-2.1171,2.8975,.7047;-2.4791,3.7777,.8631;.6263,2.801,.2337;1.071,2.4025,1.0113;-2.612,1.1853,-1.487;-2.5669,1.8456,-.7676;-3.0551,.4088,-1.0874;-1.8149,-3.0971,-.5147;-1.1557,-2.8228,-1.1836;-1.2835,-3.205,.2984;-2.8299,.4929,1.9783;-2.6559,1.3703,1.5835;-3.2116,-.0413,1.2522;-3.6125,-1.0805,-.1972;-4.4921,-1.4501,-.3409;-2.9752,-1.8296,-.3103;2.1313,-2.8622,-.0919;2.5734,-2.0105,.1249;1.5743,-2.6613,-.8708;-.0375,.3345,-1.0395;-.95,.6213,-1.2841;-.1117,-.0033,-.115;.0395,-3.176,1.6016;.2097,-3.754,2.355;.8719,-3.1468,1.0656;-.2757,-.4454,1.5933;-.2313,-1.4177,1.7132;-1.1917,-.1616,1.819;.296,-2.1666,-2.1111;.1979,-1.2185,-1.863;.4483,-2.1835,-3.0638;1.8122,1.1502,2.1487;1.9967,1.2825,3.0864;2.5621,4.098,-2.0298;1.0358,.5418,2.1006;2.037,3.3967,-.756; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF58 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:2.8323,3.5,-1.3223;-1.1434,3.0043,.6264;.4393,2.0218,-.3291;3.3946,-.4316,.404;2.9164,.1009,1.0696;2.5949,.7675,-1.9888;2.7423,1.7242,-1.8411;3.1899,.008,-.4502;1.6555,.6325,-1.7623;-2.1171,2.8975,.7047;-2.4791,3.7777,.8631;.6263,2.801,.2337;1.071,2.4025,1.0113;-2.612,1.1853,-1.487;-2.5669,1.8456,-.7676;-3.0551,.4088,-1.0874;-1.8149,-3.0971,-.5147;-1.1557,-2.8228,-1.1836;-1.2835,-3.205,.2984;-2.8299,.4929,1.9783;-2.6559,1.3703,1.5835;-3.2116,-.0413,1.2522;-3.6125,-1.0805,-.1972;-4.4921,-1.4501,-.3409;-2.9752,-1.8296,-.3103;2.1313,-2.8622,-.0919;2.5734,-2.0105,.1249;1.5743,-2.6613,-.8708;-.0375,.3345,-1.0395;-.95,.6213,-1.2841;-.1117,-.0033,-.115;.0395,-3.176,1.6016;.2097,-3.754,2.355;.8719,-3.1468,1.0656;-.2757,-.4454,1.5933;-.2313,-1.4177,1.7132;-1.1917,-.1616,1.819;.296,-2.1666,-2.1111;.1979,-1.2185,-1.863;.4483,-2.1835,-3.0638;1.8122,1.1502,2.1487;1.9967,1.2825,3.0864;2.5621,4.098,-2.0298;1.0358,.5418,2.1006;2.037,3.3967,-.756; Optimization 15-agua/ CONF58 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/CONF58/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 R53 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 41 7 8 9 29 11 15 21 13 45 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8522 0.965 0.9817 0.9827 1.8241 0.9792 0.9773 0.9823 1.8014 1.8668 0.9792 1.8161 0.9757 1.8648 0.9648 1.8646 1.8425 0.9804 1.8233 1.847 0.9775 0.9793 1.7668 1.8224 0.9784 0.9773 1.7305 1.8434 1.8573 0.9778 0.9789 1.7713 1.8279 0.9648 0.99 0.9838 0.9784 1.734 1.8486 0.9873 0.9871 1.7735 1.7721 0.9647 0.9904 1.7825 0.9807 0.9852 1.7181 0.9849 0.9649 0.9648 0.9876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 7 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 12 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 5 5 5 13 13 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 17 17 17 18 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 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 45 13 45 45 41 16 30 30 19 25 25 38 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 13 42 44 42 44 44 112.0404 91.2214 105.148 104.2603 111.1011 99.3571 103.3827 104.1852 93.4891 106.6019 103.7305 114.702 123.6248 124.6224 80.7044 91.5542 108.3407 146.2097 102.6507 95.493 102.2588 161.0929 104.8483 95.0319 97.2173 103.4958 109.0943 110.3149 167.0021 105.0427 97.5091 95.2924 81.6981 121.2708 111.4433 122.3989 112.3096 106.2644 104.6905 108.7421 98.7198 134.1609 119.0777 80.7605 105.1826 105.1913 98.3521 131.6258 102.6731 87.1956 106.9847 124.6742 97.6112 111.1612 103.5917 94.0524 107.4342 119.9372 118.4659 96.4125 97.9052 127.9392 99.0583 123.27 106.339 105.2185 121.7204 95.1938 125.6122 94.1441 106.3929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A111 A112 A113 10 4 1 4 6 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 10 4 1 4 6 10 14 17 10 20 17 4 26 14 29 26 32 20 29 35 1 2 5 7 8 9 15 16 19 21 22 25 27 28 30 31 34 36 37 39 44 45 2 5 7 8 9 15 16 19 21 22 25 27 28 30 31 34 36 37 39 44 45 12 41 6 6 29 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 12 12 41 6 6 29 14 23 32 20 23 23 26 38 29 35 32 35 35 38 41 12 17 1 2 2 4 1 4 1 4 1 1 10 1 2 2 2 4 2 4 2 4 17 1 2 2 4 1 4 1 4 1 1 10 1 2 2 2 4 2 4 2 4 -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 -2 166.0517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6588 171.3266 174.9656 170.8932 171.2561 170.5337 167.3911 171.9284 171.4248 177.9259 180.1379 178.4008 173.7977 174.4328 170.0937 170.7346 172.5969 175.3975 173.3232 168.2938 174.7317 172.7977 184.0504 185.3117 177.0636 169.7056 177.878 186.6374 183.3223 174.1092 180.0498 175.9509 190.6634 175.0998 180.8308 172.3841 171.8557 185.7253 166.9267 192.9044 185.7645 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 43 43 45 45 7 7 7 43 43 43 5 5 27 27 5 5 8 8 8 8 8 27 27 27 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 2 2 11 11 21 21 2 2 11 11 15 15 2 3 45 12 12 12 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 18 18 19 19 19 18 18 18 25 25 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 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 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 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 35 35 35 6 6 6 6 12 12 12 12 12 12 6 6 6 6 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 13 13 13 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 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 41 41 41 8 9 8 9 2 3 13 2 3 13 7 9 7 9 28 34 28 34 13 42 44 13 42 44 30 31 39 30 31 39 3 13 45 3 13 45 3 13 45 16 30 16 30 16 30 22 37 22 37 22 37 41 41 41 5 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 16 22 24 16 22 24 33 34 36 33 34 36 28 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 5 13 42 5 13 42 5 13 42 179.694 -85.0359 -74.5919 20.6781 -116.3787 -20.4487 82.7666 -5.4336 90.4964 -166.2883 49.6722 -55.2412 162.9319 58.0185 94.3636 -10.2282 -14.6722 -119.264 -1.7019 -153.7327 93.4158 -105.2691 102.7001 -10.1514 64.7759 -96.5847 168.1354 167.9487 6.5881 -88.6918 -149.3777 108.4853 -54.8583 -18.4215 -120.5584 76.098 63.4316 -38.7053 157.9511 123.2857 26.7061 -116.1426 147.2779 9.8145 -86.765 -109.4141 -13.4175 115.6106 -148.3928 -8.8444 87.1522 96.4632 0.5113 -98.0673 47.8076 -162.3005 -48.7252 -12.0029 110.6473 -122.2866 83.4944 -153.8555 -26.7893 -98.6487 61.8224 164.573 156.0823 -43.4466 59.304 -25.3027 92.1429 -8.7607 -97.6817 125.432 103.8616 14.9406 -121.9457 -139.6206 -14.2617 82.7676 107.7227 -126.9184 -29.8891 37.7637 -62.3474 179.7238 9.0918 -112.8055 118.5929 -88.3745 149.7281 21.1265 -49.5079 -165.9052 49.3684 55.9943 -60.403 154.8706 118.6696 -99.1342 31.2189 11.5547 153.7509 -75.896 -123.5545 -25.1122 91.435 -13.5379 84.9044 -158.5483 -87.881 156.6934 36.6272 107.3426 -8.083 -128.1492 -1.8039 -117.2295 122.7043 167.8811 71.3279 -58.2318 -57.9644 -154.5175 75.9228 49.0066 -47.5465 -177.1062 -52.4533 59.1738 -155.1222 165.0873 -83.2855 62.4184 50.0142 161.6414 -52.6547 -61.8556 43.3599 172.2881 52.5007 157.7161 -73.3557 -166.9297 -61.7142 67.214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00033 0.00057 0.00065 0.00081 0.00099 0.00113 0.00123 0.00137 0.00146 0.00162 0.00167 0.00187 0.00217 0.00233 0.00267 0.00273 0.00284 0.00322 0.00357 0.00362 0.00379 0.00390 0.00399 0.00447 0.00465 0.00473 0.00501 0.00525 0.00546 0.00573 0.00604 0.00606 0.00639 0.00661 0.00676 0.00699 0.00734 0.00754 0.00769 0.00784 0.00827 0.00832 0.00842 0.00850 0.00879 0.00893 0.00922 0.00946 0.00961 0.00972 0.00992 0.01013 0.01042 0.01069 0.01109 0.01129 0.01171 0.01199 0.01208 0.01248 0.01250 0.01290 0.01297 0.01306 0.01338 0.01396 0.01420 0.01443 0.01466 0.01491 0.01513 0.01593 0.01632 0.01695 0.01714 0.01769 0.01835 0.01871 0.01961 0.02067 0.02179 0.02854 0.03458 0.03493 0.03776 0.03967 0.04282 0.04333 0.04370 0.04533 0.04616 0.04644 0.04710 0.04794 0.04829 0.05379 0.05828 0.06242 0.29570 0.33652 0.34434 0.35728 0.36663 0.38449 0.39334 0.40257 0.40855 0.41513 0.41676 0.42489 0.43385 0.44003 0.44362 0.44983 0.45019 0.45347 0.45531 0.45949 0.46155 0.46531 0.47001 0.47378 0.52729 0.52751 0.52779 0.52801 0.52807 0.52869 Angle between quadratic step and forces= 66.63 degrees. 1 2 3 0.00185455 0.00000970 0.00000000 0.00001379 0.00000511 0.00000511 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 R53 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 A111 A112 A113 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.50020 1.82353 1.85521 1.85700 3.44698 1.85047 1.84690 1.85621 3.40413 3.52773 1.85037 3.43200 1.84381 3.52396 1.82321 3.52352 3.48181 1.85265 3.44555 3.49030 1.84719 1.85067 3.33875 3.44382 1.84888 1.84685 3.27010 3.48354 3.50983 1.84771 1.84985 3.34725 3.45426 1.82325 1.87085 1.85915 1.84883 3.27682 3.49334 1.86573 1.86538 3.35151 3.34884 1.82294 1.87168 3.36847 1.85324 1.86183 3.24666 1.86113 1.82349 1.82330 1.86621 1.95547 1.59211 1.83518 1.81969 1.93908 1.73411 1.80437 1.81838 1.63169 1.86055 1.81044 2.00193 2.15766 2.17507 1.40856 1.59792 1.89090 2.55184 1.79159 1.66667 1.78475 2.81160 1.82995 1.65862 1.69676 1.80634 1.90405 1.92536 2.91474 1.83334 1.70186 1.66317 1.42590 2.11657 1.94505 2.13626 1.96017 1.85466 1.82719 1.89791 1.72299 2.34155 2.07830 1.40954 1.83578 1.83594 1.71657 2.29730 1.79198 1.52185 1.86723 2.17598 1.70364 1.94013 1.80802 1.64152 1.87508 2.09330 2.06762 1.68271 1.70877 2.23296 1.72889 2.15147 1.85597 1.83641 2.12442 1.66145 2.19235 1.64313 1.85691 2.89815 3.06582 2.99021 3.05373 2.98265 2.98898 2.97637 2.92153 3.00072 2.99193 3.10539 3.14400 3.11368 3.03334 3.04443 2.96869 2.97988 3.01238 3.06126 3.02506 2.93728 3.04964 3.01589 3.21229 3.23430 3.09034 2.96192 3.10456 3.25744 3.19958 3.03878 3.14246 3.07092 3.32770 3.05607 3.15609 3.00867 2.99945 3.24152 2.91342 3.36682 3.24220 3.13625 -1.48416 -1.30187 0.36090 -2.03119 -0.35690 1.44455 -0.09483 1.57946 -2.90228 0.86694 -0.96414 2.84370 1.01261 1.64696 -0.17852 -0.25608 -2.08155 -0.02970 -2.68314 1.63041 -1.83729 1.79245 -0.17718 1.13055 -1.68572 2.93452 2.93126 0.11498 -1.54796 -2.60713 1.89343 -0.95746 -0.32152 -2.10414 1.32816 1.10709 -0.67554 2.75677 2.15174 0.46611 -2.02707 2.57048 0.17130 -1.51434 -1.90964 -0.23418 2.01779 -2.58994 -0.15436 1.52109 1.68360 0.00892 -1.71160 0.83440 -2.83268 -0.85042 -0.20949 1.93116 -2.13430 1.45725 -2.68528 -0.46756 -1.72174 1.07900 2.87234 2.72415 -0.75829 1.03505 -0.44162 1.60820 -0.15290 -1.70487 2.18920 1.81273 0.26076 -2.12835 -2.43684 -0.24891 1.44457 1.88012 -2.21514 -0.52166 0.65910 -1.08817 3.13677 0.15868 -1.96883 2.06984 -1.54243 2.61325 0.36873 -0.86408 -2.89559 0.86164 0.97728 -1.05423 2.70300 2.07118 -1.73022 0.54487 0.20167 2.68346 -1.32464 -2.15643 -0.43829 1.59584 -0.23628 1.48186 -2.76719 -1.53381 2.73482 0.63927 1.87348 -0.14108 -2.23663 -0.03148 -2.04604 2.14159 2.93008 1.24491 -1.01634 -1.01167 -2.69684 1.32510 0.85533 -0.82984 -3.09109 -0.91548 1.03278 -2.70739 2.88132 -1.45361 1.08941 0.87291 2.82117 -0.91900 -1.07958 0.75677 3.00699 0.91631 2.75267 -1.28030 -2.91347 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2.00068 2.16318 2.17071 1.40823 1.59854 1.89216 2.55224 1.79158 1.66649 1.78292 2.81283 1.82993 1.65965 1.69540 1.80636 1.90749 1.92243 2.91609 1.83328 1.70182 1.66157 1.42502 2.11483 1.94562 2.13526 1.96300 1.85497 1.82718 1.89764 1.72384 2.34335 2.07647 1.41009 1.83556 1.83680 1.71579 2.30438 1.79299 1.52181 1.86724 2.16806 1.70220 1.94012 1.80788 1.64264 1.87521 2.09476 2.06513 1.68166 1.71002 2.22577 1.72957 2.15840 1.85608 1.83780 2.12218 1.66057 2.19333 1.64373 1.85702 2.89764 3.06477 2.98996 3.05357 2.98239 2.98787 2.97754 2.91952 3.00161 2.99236 3.10492 3.14422 3.11390 3.03343 3.04491 2.96892 2.98003 3.01292 3.06114 3.02404 2.93722 3.04910 3.01494 3.21144 3.23383 3.09103 2.96127 3.10555 3.25911 3.19934 3.03898 3.14289 3.07088 3.32860 3.05565 3.15644 3.00754 3.00126 3.24267 2.91438 3.36727 3.24164 3.13549 -1.48344 -1.30335 0.36090 -2.03362 -0.35795 1.44334 -0.10092 1.57475 -2.90715 0.86704 -0.96438 2.84385 1.01243 1.64747 -0.17892 -0.25519 -2.08159 -0.02932 -2.68348 1.63128 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0.75570 3.00720 0.91482 2.75259 -1.27909 -2.91592 -1.07815 1.17335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.013047 0.001859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.446008e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1474.6200897242 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) -0.0515966012 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.455190 0.000000 2.982913 2.093559 0.000000 4.330608 5.696350 3.910347 0.000000 4.157162 5.010793 3.432532 0.977340 0.000000 2.822608 5.081089 2.995807 2.793425 3.146665 0.000000 1.852228 4.777592 2.771014 3.180215 3.337276 0.979175 0.000000 3.616955 5.377182 3.411161 0.982262 1.546927 1.816135 2.253959 0.000000 3.130644 4.377811 2.337448 2.974849 3.145131 0.975703 1.542410 2.113298 0.000000 5.382189 0.982684 2.893213 6.446115 5.769767 5.830549 5.609934 6.152013 5.044733 0.000000 5.750088 1.561501 3.608499 7.240817 6.532442 6.552885 6.228333 6.933445 5.820666 0.964800 0.000000 2.788557 1.824066 0.979227 4.259429 3.637860 3.598685 3.153075 3.852375 3.121876 2.785195 3.315622 0.000000 3.122806 2.326752 1.529877 3.714884 2.950670 3.741152 3.374798 3.515566 3.341772 3.240825 3.810014 0.980378 0.000000 5.918152 3.151464 3.369088 6.501520 6.186688 5.247698 5.392938 6.010266 4.311982 2.824901 3.501537 4.007213 4.613815 0.000000 5.674060 2.304795 3.043078 6.488294 6.040341 5.412733 5.417923 6.051301 4.504412 1.864567 2.529778 3.480190 4.087634 0.977491 0.000000 6.653713 3.650812 3.922727 6.673045 6.356592 5.732728 5.992328 6.290246 4.764005 3.207071 3.935180 4.584859 5.040266 0.979331 1.550873 0.000000 8.109839 6.243384 5.596332 5.923478 5.926394 6.046021 6.765466 5.890168 5.244983 6.124814 7.042855 6.427072 6.395531 4.463155 5.005990 3.762595 0.000000 7.476637 6.101712 5.171478 5.379903 5.496051 5.254079 6.025032 5.237914 4.491821 6.100130 7.036068 6.067239 6.089291 4.275241 4.894737 3.749656 0.978385 0.000000 8.032556 6.219487 5.539018 5.439380 5.400213 6.004452 6.714178 5.558308 5.254508 6.172516 7.106726 6.302634 6.123376 4.922098 5.319020 4.256528 0.977313 1.535798 0.000000 7.210888 3.313501 4.283614 6.486754 5.830944 6.726248 6.866818 6.509312 5.842159 2.812857 3.486622 4.507382 4.449638 3.540476 3.072329 3.075059 4.487003 4.877936 4.346000 0.000000 6.564994 2.423579 3.696299 6.422387 5.738156 6.379344 6.402605 6.337619 5.507012 1.842493 2.519048 3.826448 3.909346 3.076319 2.400323 2.866575 5.006720 5.243025 4.946529 0.977765 0.000000 7.462993 3.734243 4.481681 6.671833 6.132350 6.698764 6.937815 6.624161 5.764509 3.183385 3.907980 4.883147 4.936680 3.060541 2.838254 2.387552 3.796111 4.230403 3.825722 0.978897 1.552769 0.000000 7.986340 4.843595 5.104780 7.062715 6.754765 6.719902 7.138047 6.893607 5.756386 4.344445 5.100073 5.763619 5.960463 2.792609 3.159295 1.822389 2.720065 3.169291 3.191107 2.796523 3.176818 1.827914 0.000000 8.894487 5.656025 6.030953 7.986977 7.699373 7.606490 8.041273 7.819914 6.644574 5.063109 5.729821 6.678289 6.900627 3.434174 3.840599 2.465231 3.148045 3.704859 3.712603 3.451984 3.876721 2.482350 0.964820 0.000000 7.946959 5.253492 5.147033 6.560359 6.351475 6.370842 6.903703 6.434626 5.441778 4.910386 5.750160 5.891423 6.002400 3.256689 3.725995 2.370734 1.730465 2.249316 2.263615 3.263855 3.731983 2.386488 0.990013 1.563982 0.000000 6.517854 6.756848 5.174223 2.783793 3.277997 4.121621 4.946480 3.080123 3.902450 7.201203 8.139743 5.868822 5.482560 6.389624 6.685271 6.211996 3.975711 3.463755 3.454038 6.336877 6.605933 6.189526 6.014687 6.776798 5.214368 0.000000 5.703230 6.262116 4.584773 1.801386 2.338342 3.490798 4.223931 2.187512 3.374824 6.813617 7.718523 5.191709 4.745265 6.300801 6.487601 6.245238 4.565871 4.034655 4.041342 6.236830 6.395557 6.214063 6.263719 7.102978 5.568555 0.983822 0.000000 6.304602 6.459577 4.849052 3.148037 3.632615 3.748134 4.640939 3.148429 3.413276 6.856288 7.803624 5.652938 5.425659 5.718499 6.121458 5.559100 3.435564 2.752573 3.135133 6.120703 6.338115 5.854538 5.463989 6.208739 4.658649 0.978361 1.553476 0.000000 4.282024 3.335584 1.891858 3.801309 3.637056 2.831641 3.209478 3.296972 1.864801 3.733132 4.630012 2.854045 3.116288 2.748148 2.958939 3.018936 3.900033 3.352518 3.983718 4.114607 3.848274 3.932916 3.936051 4.849342 3.720850 3.977453 3.697515 3.406022 0.000000 4.753284 3.060380 2.191709 4.778485 4.556256 3.617241 3.893504 4.267369 2.649068 3.240156 4.112329 3.088628 3.539186 1.766792 2.092845 2.124948 3.894392 3.451657 4.153972 3.767441 3.419648 3.462110 3.341618 4.210280 3.325078 4.801056 4.618014 4.161519 0.987300 0.000000 4.732615 3.264892 2.109631 3.570319 3.253231 3.381033 3.756190 3.318637 2.498217 3.620500 4.566925 2.920700 2.907792 3.089761 3.142018 3.127133 3.554167 3.190816 3.434304 3.466491 3.353271 3.388148 3.663680 4.618619 3.401863 3.633850 3.361007 3.237103 0.987114 1.568321 0.000000 7.804934 6.367600 5.559179 4.496885 4.392864 5.913717 6.570270 4.926708 5.332119 6.507126 7.432525 6.159552 5.703711 5.965830 6.133797 5.445923 2.814953 3.051361 1.857322 4.672962 5.285339 4.529723 4.578651 5.223762 3.815334 2.709576 3.155846 2.955117 4.393719 4.870897 3.610462 0.000000 8.545178 7.105833 6.373105 4.998780 4.882475 6.708318 7.350585 5.559064 6.187341 7.237332 8.135154 6.902260 6.360025 6.864329 6.986803 6.311652 3.572874 3.905505 2.600098 5.236115 5.921577 5.167705 5.316927 5.889139 4.577144 3.236532 3.687822 3.668960 5.319676 5.807781 4.502373 0.964659 0.000000 7.329671 6.487664 5.370885 3.764758 3.837584 5.255429 5.972692 4.198004 4.784721 6.752584 7.695326 6.010695 5.553120 6.117218 6.333251 5.718284 3.117514 3.045527 2.288624 5.271034 5.754807 5.133594 5.096470 5.799094 4.292806 1.734018 2.251890 2.116222 4.168633 4.799848 3.498945 0.990448 1.571546 0.000000 5.807380 3.686213 3.208380 3.858144 3.280532 4.747925 5.060618 4.048634 4.018854 3.918580 4.818980 3.633331 3.203571 4.195928 4.009048 3.954872 3.720818 3.760011 3.210575 2.748270 2.993757 2.983181 3.839753 4.746435 3.581502 3.804498 3.566900 3.795265 2.756186 3.141938 1.772130 2.748753 3.429636 2.982077 0.000000 6.540881 4.644046 4.055958 3.979105 3.553635 5.144644 5.598782 4.291550 4.454461 4.816033 5.724270 4.552137 4.096693 4.762834 4.717926 4.376431 3.208055 3.349651 2.510587 3.236304 3.697128 3.315002 3.898167 4.730169 3.434105 3.305548 3.277232 3.388696 3.268794 3.695616 2.314508 1.782517 2.462608 2.150821 0.980692 0.000000 6.282333 3.383451 3.470145 4.807245 4.184185 5.449920 5.694649 4.937291 4.643627 3.384679 4.253128 3.820423 3.513881 3.842001 3.551174 3.499229 3.801516 4.012329 3.403332 1.771288 2.132170 2.101326 3.281678 4.149387 3.239879 4.689050 4.523779 4.597180 3.122430 3.209442 2.220754 3.263400 3.893088 3.706393 0.985236 1.584746 0.000000 6.258185 6.025245 4.553996 4.351725 4.703700 3.729455 4.603825 3.982793 3.131249 6.276689 7.202856 5.503138 5.588087 4.481200 5.108688 4.348600 2.805372 1.843412 3.062428 5.793725 5.905355 5.303904 4.485406 5.154859 3.749207 2.815916 3.195482 1.848597 2.741319 3.163649 2.971639 3.856017 4.740585 3.374019 4.124550 3.932434 4.656076 0.000000 5.431051 5.082181 3.593203 3.997181 4.210824 3.115374 3.890184 3.528826 2.358151 5.375363 6.289704 4.553758 4.704882 3.716948 4.270032 3.719162 3.065693 2.206245 3.288181 5.181960 5.169623 4.766040 4.160961 4.936279 3.585067 3.094557 3.197214 2.227228 1.773541 2.244525 2.151381 3.982513 4.921397 3.570608 3.573269 3.607384 4.075013 0.984865 0.000000 6.404557 6.562361 5.016357 4.876033 5.328680 3.804207 4.693332 4.376132 3.328835 6.826434 7.715334 5.979238 6.166521 4.816760 5.531543 4.785440 3.529111 2.552761 3.917477 6.582771 6.622937 6.050755 5.091611 5.688572 4.407600 3.482110 3.835908 2.511089 3.267138 3.604136 3.709824 4.787282 5.646803 4.261374 5.023337 4.885487 5.533522 0.964949 1.560701 0.000000 4.313903 3.806620 2.963752 2.837282 1.866793 4.228265 4.136781 3.155435 3.948219 4.536201 5.193388 2.792596 1.846987 5.726481 5.307032 5.891723 6.187804 5.974708 5.654580 4.691523 4.509092 5.240379 6.317141 7.259681 6.151790 4.606684 3.829501 4.868405 3.775083 4.437702 3.186864 4.707185 5.163487 4.530020 2.685780 3.310537 3.294406 5.607669 4.930582 6.335942 0.000000 5.005215 4.344718 3.825945 3.476745 2.511947 5.136286 5.003154 3.944056 4.904002 5.020361 5.585863 3.510251 2.533313 6.493522 5.999776 6.610994 6.832114 6.710039 6.218570 5.014804 4.890176 5.678336 6.915880 7.830584 6.778120 5.224824 4.466207 5.602832 4.696829 5.312413 4.043249 5.090555 5.393975 4.996752 3.221622 3.760477 3.722665 6.465562 5.829940 7.227499 0.964850 0.000000 0.964970 4.688465 3.421883 5.209086 5.070373 3.330980 2.388170 4.429185 3.592166 5.550983 5.821048 3.248518 3.787590 5.962340 5.742150 6.786140 8.557056 7.901612 8.575680 7.624653 6.908217 7.825601 8.264453 9.132079 8.291801 7.237799 6.477434 6.928788 4.680035 4.997851 5.257061 8.512433 9.295903 8.057608 6.466988 7.227449 6.859220 6.662393 5.820906 6.707875 5.168313 5.867039 0.000000 4.867674 3.603628 2.906806 3.064252 2.189510 4.382339 4.454976 3.381011 3.913308 4.175951 4.935278 2.959230 2.156443 5.156659 4.786017 5.188098 5.311072 5.187359 4.760775 3.867999 3.818750 4.370366 5.433062 6.362827 5.246296 4.194517 3.575097 4.402089 3.324904 3.924987 2.553918 3.881143 4.381849 3.834476 1.718059 2.365411 2.352874 5.061697 4.417104 5.868834 0.987553 1.563337 5.660047 0.000000 0.981734 3.489946 2.150618 4.224305 3.868883 2.956977 2.114727 3.592450 2.966302 4.431639 4.812664 1.823308 2.246036 5.199750 4.858120 5.913284 7.554077 7.004103 7.464491 6.292481 5.621636 6.587845 7.230087 8.141980 7.254916 6.294693 5.504649 6.076711 3.709555 4.111406 4.072799 7.262775 8.009298 6.891443 5.062497 5.866872 5.451316 5.984747 5.089955 6.244077 3.678905 4.385834 1.545987 4.160865 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:4.5122,.9229,-.8627;.8841,3.1131,.5114;1.621,1.3007,-.2337;2.3159,-2.3895,.8573;2.1941,-1.6296,1.4597;2.719,-1.1277,-1.6021;3.4069,-.4553,-1.4192;2.5298,-1.9795,-.0093;1.8784,-.641,-1.5093;.0518,3.6323,.4532;.2953,4.5579,.5752;2.1809,1.8389,.3627;2.1882,1.3085,1.1871;-1.1304,2.4326,-1.8147;-.7728,2.9757,-1.0848;-2.002,2.1227,-1.4931;-3.2714,-1.3538,-.8151;-2.5101,-1.5907,-1.3821;-3.0214,-1.7064,.0614;-2.1388,2.2707,1.5753;-1.4147,2.8254,1.2232;-2.6793,2.0328,.7946;-3.4609,1.3578,-.7137;-4.3559,1.5968,-.9834;-3.4147,.3695,-.7508;-.1087,-3.5607,.1508;.7354,-3.1469,.4409;-.3252,-3.1168,-.6938;.2924,.2157,-1.0316;-.2108,.9837,-1.3946;-.0837,.062,-.132;-2.1296,-2.4021,1.5347;-2.4438,-2.9069,2.2943;-1.4009,-2.9285,1.1189;-.687,-.0624,1.5296;-1.2673,-.8455,1.6379;-1.2507,.7392,1.6319;-.8661,-2.0323,-2.0896;-.3862,-1.209,-1.8413;-.6451,-2.2075,-3.0125;1.8558,-.0494,2.3942;1.9697,.0087,3.3506;4.7556,1.5081,-1.5903;.8821,-.0547,2.2293;3.7629,1.3704,-.4131; 0.3134704 0.2717693 0.2043038 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= 6.88D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23164530847 -1147.23164531 1 1.143318828016e+03 -5.659832756739e+03 1.894699713765e+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. 13754 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= 790000000 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= 6.62D+01 1.41D+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= 2.01D+00 1.38D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.01D-02 1.24D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.83D-05 6.81D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.13D-07 2.37D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.33D-10 5.87D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.09D-13 2.69D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 7.75D-16 2.11D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 6.27D-16 2.77D-09. 1 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 763 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.531 0.846 170.982 0.360 0.549 165.847 159.321 1.195 157.506 0.045 0.148 155.127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18010S Thu Jul 18 10:29:33 2024 -19.13125 -19.12930 -19.12771 -19.12734 -19.12730 -19.12532 -19.12336 -19.12310 -19.11959 -19.11637 -19.11512 -19.11425 -19.11368 -19.11217 -19.11090 -1.03252 -1.02452 -1.02145 -1.02001 -1.01621 -1.01524 -1.01244 -1.00889 -1.00738 -1.00186 -1.00109 -0.99469 -0.99350 -0.99061 -0.98784 -0.54705 -0.54663 -0.54309 -0.54257 -0.53725 -0.53322 -0.53120 -0.52969 -0.52934 -0.52547 -0.52384 -0.52238 -0.52117 -0.51874 -0.51687 -0.44727 -0.43740 -0.43607 -0.42557 -0.41995 -0.41090 -0.40157 -0.39792 -0.39555 -0.39470 -0.38979 -0.38593 -0.37888 -0.37580 -0.36317 -0.33159 -0.33032 -0.32933 -0.32792 -0.32635 -0.32623 -0.32484 -0.32208 -0.32075 -0.31912 -0.31700 -0.31632 -0.31456 -0.31409 -0.31222 -0.00047 0.02866 0.03216 0.04049 0.05679 0.06052 0.07294 0.07936 0.08021 0.09777 0.10264 0.10829 0.10883 0.11101 0.11232 0.12323 0.12644 0.13441 0.14110 0.14317 0.14719 0.15254 0.15470 0.16324 0.16437 0.16753 0.17054 0.17455 0.18306 0.18555 0.19043 0.19116 0.19743 0.19957 0.20454 0.20955 0.21085 0.21481 0.22103 0.22248 0.22766 0.23232 0.23238 0.24022 0.24113 0.24496 0.24624 0.25330 0.25856 0.25998 0.26368 0.26777 0.26906 0.27083 0.27187 0.27315 0.27779 0.27945 0.28123 0.28644 0.28825 0.29083 0.29223 0.29523 0.29616 0.29979 0.30714 0.30856 0.31490 0.32128 0.34382 0.34659 0.36806 0.36959 0.38401 0.39401 0.40662 0.42466 0.43515 0.44557 0.45084 0.46622 0.46843 0.47976 0.48996 0.49926 0.50881 0.51149 0.52230 0.52612 0.52848 0.53906 0.54205 0.54658 0.55118 0.55466 0.56352 0.57010 0.57612 0.59222 0.59481 0.60057 0.60322 0.61042 0.61801 0.62681 0.63504 0.64637 0.65559 0.65679 0.66385 0.66835 0.68019 0.68736 0.70283 0.70779 0.71605 0.73210 0.74044 0.77998 0.93312 0.94293 0.95465 0.95854 0.96746 0.97795 0.98465 0.99711 1.00096 1.00468 1.00851 1.01444 1.01977 1.03009 1.03519 1.03989 1.04526 1.04984 1.05109 1.05934 1.06268 1.07185 1.07260 1.07685 1.08339 1.08661 1.08872 1.09147 1.09700 1.10510 1.10787 1.11189 1.11217 1.12638 1.13404 1.13691 1.14108 1.14628 1.16389 1.16742 1.17414 1.18610 1.20289 1.22761 1.23676 1.24589 1.25559 1.26868 1.27644 1.28553 1.29261 1.29814 1.29972 1.31139 1.31556 1.32319 1.32689 1.33542 1.34441 1.35106 1.36728 1.36889 1.37872 1.38193 1.38997 1.39588 1.40677 1.40768 1.41261 1.42269 1.43238 1.44338 1.45416 1.46080 1.46593 1.47531 1.48482 1.49321 1.49520 1.50291 1.51445 1.52778 1.53399 1.54301 1.55482 1.55849 1.56379 1.57372 1.58527 1.58942 1.59218 1.60639 1.61621 1.61932 1.63247 1.64653 1.65896 1.67323 1.68179 1.69539 1.69947 1.70348 1.72280 1.72757 1.73603 1.75023 1.75829 1.76360 1.77621 1.77974 1.78935 1.79411 1.80243 1.80542 1.82605 1.82758 1.83784 1.85670 1.86684 1.90169 2.03124 2.04439 2.04650 2.05902 2.06526 2.06904 2.15191 2.18406 2.20398 2.23516 2.24788 2.25578 2.29638 2.30550 2.31639 2.33338 2.34220 2.35012 2.35274 2.36659 2.37378 2.38713 2.39699 2.42102 2.43988 2.44991 2.46481 2.48388 2.50512 2.52097 2.54293 2.55054 2.56017 2.56520 2.57828 2.58128 2.66693 2.67897 2.69432 2.70252 2.71333 2.71973 2.72916 2.73117 2.74501 2.74958 2.75489 2.76391 2.78061 2.79004 2.80321 2.80557 2.81721 2.83014 2.84857 2.86199 2.86733 2.87294 2.94247 2.94449 3.06914 3.07355 3.07612 3.08306 3.08770 3.09106 3.09838 3.10486 3.10808 3.11402 3.11912 3.12002 3.12601 3.12889 3.13666 3.14040 3.14543 3.15333 3.15767 3.16591 3.16816 3.17728 3.18065 3.18545 3.19069 3.19703 3.19856 3.20984 3.21567 3.22181 3.29981 3.30811 3.30884 3.31455 3.31856 3.32240 3.32714 3.33630 3.34134 3.35652 3.37086 3.37530 3.39367 3.39654 3.39962 3.68897 3.69727 3.70157 3.70889 3.72465 3.73173 3.73221 3.73923 3.74340 3.75664 3.76429 3.77009 3.78065 3.78552 3.86518 3.91049 3.91661 3.91960 3.92373 3.92857 3.93474 3.93737 3.94381 3.95426 3.96040 3.96229 3.96553 3.98779 4.00210 4.02115 5.00021 5.00867 5.01481 5.01999 5.02741 5.03894 5.04107 5.04717 5.05561 5.05970 5.06538 5.07558 5.14838 5.21229 5.24312 5.36540 5.38993 5.40757 5.42093 5.42298 5.43690 5.44680 5.45782 5.46237 5.47043 5.49945 5.51241 5.53433 5.56874 5.58676 5.65975 5.66519 5.66633 5.67288 5.67749 5.68151 5.68943 5.70712 5.72447 5.75410 5.76214 5.76824 5.78952 5.80385 5.82327 49.87220 49.89019 49.90596 49.91360 49.91660 49.92312 49.92823 49.93234 49.94280 49.94587 49.95985 49.96373 49.96636 49.97488 50.01180 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 -0.740049 0.387472 0.336337 -0.752795 0.368817 -0.779125 0.415259 0.371656 0.351057 -0.758241 0.363988 -0.684667 0.365085 -0.765118 0.375166 0.391318 -0.708424 0.363267 0.360135 -0.749702 0.382105 0.384066 -0.777080 0.356824 0.405930 -0.749178 0.386862 0.368366 -0.810469 0.439031 0.416530 -0.773224 0.363887 0.385838 -0.869953 0.441414 0.422528 -0.748020 0.394878 0.349330 -0.770162 0.354940 0.321917 0.420184 0.392019 -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 -0.026113 -0.012321 -0.012809 -0.006780 0.016755 0.001365 0.014979 0.016469 -0.014326 0.006050 0.045092 -0.023499 -0.006011 -0.003812 0.004961 0.00000 -1.38762496e+00 2.92059799e+00 7.29974003e-01 1.72530549e+02 8.46328462e-01 1.70982260e+02 3.59556059e-01 5.49479438e-01 1.65847232e+02 -10.9194 -0.0007 0.0004 0.0007 5.4719 13.7610 27.3021 47.5090 49.9797 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 25.1708 47.3840 49.9714 55.9806 57.4197 59.3217 61.1050 66.0873 66.8689 69.0299 73.7671 80.9465 85.3714 94.5270 106.4882 133.0511 145.7521 156.6113 163.7974 166.3924 169.9295 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF58/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/ CONF58 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 1474.6200897242 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) -0.0515966012 PCM SMD-Coulomb. 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0.3134704 0.2717693 0.2043038 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= 6.88D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23164530847 -1147.23164531 1 1.143318817268e+03 -5.659832753472e+03 1.894699721245e+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. PT230.100S Thu Jul 18 10:29:50 2024 -19.13125 -19.12930 -19.12771 -19.12734 -19.12730 -19.12532 -19.12336 -19.12310 -19.11959 -19.11637 -19.11512 -19.11425 -19.11368 -19.11217 -19.11090 -1.03252 -1.02452 -1.02145 -1.02001 -1.01621 -1.01524 -1.01244 -1.00889 -1.00738 -1.00186 -1.00109 -0.99469 -0.99350 -0.99061 -0.98784 -0.54705 -0.54663 -0.54309 -0.54257 -0.53725 -0.53322 -0.53120 -0.52969 -0.52934 -0.52547 -0.52384 -0.52238 -0.52117 -0.51874 -0.51687 -0.44727 -0.43740 -0.43607 -0.42557 -0.41995 -0.41090 -0.40157 -0.39792 -0.39555 -0.39470 -0.38979 -0.38593 -0.37888 -0.37580 -0.36317 -0.33159 -0.33032 -0.32933 -0.32792 -0.32635 -0.32623 -0.32484 -0.32208 -0.32075 -0.31912 -0.31700 -0.31632 -0.31456 -0.31409 -0.31222 -0.00047 0.02866 0.03216 0.04049 0.05679 0.06052 0.07294 0.07936 0.08021 0.09777 0.10264 0.10829 0.10883 0.11101 0.11232 0.12323 0.12644 0.13441 0.14110 0.14317 0.14719 0.15254 0.15470 0.16324 0.16437 0.16753 0.17054 0.17455 0.18306 0.18555 0.19043 0.19116 0.19743 0.19957 0.20454 0.20955 0.21085 0.21481 0.22103 0.22248 0.22766 0.23232 0.23238 0.24022 0.24113 0.24496 0.24624 0.25330 0.25856 0.25998 0.26368 0.26777 0.26906 0.27083 0.27187 0.27315 0.27779 0.27945 0.28123 0.28644 0.28825 0.29083 0.29223 0.29523 0.29616 0.29979 0.30714 0.30856 0.31490 0.32128 0.34382 0.34659 0.36806 0.36959 0.38401 0.39401 0.40662 0.42466 0.43515 0.44557 0.45084 0.46622 0.46843 0.47976 0.48996 0.49926 0.50881 0.51149 0.52231 0.52612 0.52848 0.53906 0.54205 0.54658 0.55118 0.55466 0.56352 0.57010 0.57612 0.59222 0.59481 0.60057 0.60322 0.61042 0.61801 0.62681 0.63504 0.64637 0.65559 0.65679 0.66385 0.66835 0.68019 0.68736 0.70283 0.70779 0.71605 0.73210 0.74044 0.77998 0.93312 0.94293 0.95465 0.95854 0.96746 0.97795 0.98465 0.99711 1.00096 1.00468 1.00851 1.01444 1.01977 1.03009 1.03519 1.03989 1.04526 1.04984 1.05109 1.05934 1.06268 1.07185 1.07260 1.07685 1.08339 1.08661 1.08872 1.09147 1.09700 1.10510 1.10787 1.11189 1.11217 1.12638 1.13404 1.13691 1.14108 1.14628 1.16389 1.16742 1.17414 1.18610 1.20289 1.22761 1.23676 1.24589 1.25559 1.26868 1.27644 1.28553 1.29261 1.29814 1.29972 1.31139 1.31556 1.32319 1.32689 1.33542 1.34441 1.35106 1.36728 1.36889 1.37872 1.38193 1.38997 1.39588 1.40677 1.40768 1.41261 1.42269 1.43238 1.44338 1.45416 1.46080 1.46593 1.47531 1.48482 1.49321 1.49520 1.50291 1.51445 1.52778 1.53399 1.54301 1.55482 1.55849 1.56379 1.57372 1.58527 1.58942 1.59218 1.60639 1.61621 1.61932 1.63247 1.64653 1.65896 1.67323 1.68179 1.69539 1.69947 1.70348 1.72280 1.72757 1.73603 1.75023 1.75829 1.76360 1.77621 1.77974 1.78935 1.79411 1.80243 1.80542 1.82605 1.82758 1.83784 1.85670 1.86684 1.90169 2.03124 2.04439 2.04650 2.05902 2.06526 2.06904 2.15191 2.18406 2.20398 2.23516 2.24788 2.25578 2.29638 2.30550 2.31639 2.33338 2.34220 2.35012 2.35274 2.36659 2.37378 2.38713 2.39699 2.42102 2.43988 2.44991 2.46481 2.48388 2.50512 2.52097 2.54293 2.55054 2.56017 2.56520 2.57828 2.58128 2.66693 2.67897 2.69432 2.70252 2.71333 2.71973 2.72916 2.73117 2.74501 2.74958 2.75489 2.76391 2.78061 2.79004 2.80321 2.80557 2.81721 2.83014 2.84857 2.86199 2.86733 2.87294 2.94247 2.94449 3.06914 3.07355 3.07612 3.08306 3.08770 3.09106 3.09838 3.10486 3.10808 3.11402 3.11912 3.12002 3.12601 3.12889 3.13666 3.14040 3.14543 3.15333 3.15767 3.16591 3.16816 3.17728 3.18065 3.18545 3.19069 3.19703 3.19856 3.20984 3.21567 3.22181 3.29981 3.30811 3.30884 3.31455 3.31856 3.32240 3.32714 3.33630 3.34134 3.35652 3.37086 3.37530 3.39367 3.39654 3.39962 3.68897 3.69727 3.70157 3.70889 3.72465 3.73173 3.73221 3.73923 3.74340 3.75664 3.76429 3.77009 3.78065 3.78552 3.86518 3.91049 3.91661 3.91960 3.92373 3.92857 3.93474 3.93737 3.94381 3.95426 3.96040 3.96229 3.96553 3.98779 4.00210 4.02115 5.00021 5.00867 5.01481 5.01999 5.02741 5.03894 5.04107 5.04717 5.05561 5.05970 5.06538 5.07558 5.14838 5.21229 5.24312 5.36540 5.38993 5.40757 5.42093 5.42298 5.43690 5.44680 5.45782 5.46237 5.47043 5.49945 5.51241 5.53433 5.56874 5.58676 5.65975 5.66519 5.66633 5.67288 5.67749 5.68151 5.68943 5.70712 5.72447 5.75410 5.76214 5.76824 5.78952 5.80385 5.82327 49.87220 49.89019 49.90596 49.91360 49.91660 49.92312 49.92823 49.93234 49.94280 49.94587 49.95985 49.96373 49.96636 49.97488 50.01180 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 -0.740049 0.387472 0.336337 -0.752795 0.368817 -0.779125 0.415259 0.371656 0.351057 -0.758241 0.363988 -0.684667 0.365084 -0.765118 0.375166 0.391317 -0.708424 0.363267 0.360135 -0.749702 0.382105 0.384066 -0.777080 0.356824 0.405930 -0.749177 0.386861 0.368366 -0.810470 0.439031 0.416530 -0.773224 0.363887 0.385838 -0.869953 0.441414 0.422528 -0.748020 0.394878 0.349330 -0.770162 0.354940 0.321917 0.420184 0.392019 -0.00000 -3.5270 7.4234 1.8554 8.4255 -119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264 -12.1743 -4.2508 16.4251 20.8194 0.9346 -3.3264 -113.2747 164.0861 37.5664 -13.1468 78.8951 -17.6080 22.3282 -49.7314 14.4408 22.2546 -3399.2960 -2577.6986 -985.0166 27.2264 -68.1340 240.7419 46.1079 81.3990 18.0570 -1008.6616 -670.0484 -634.8883 -209.1048 -64.1006 172.6311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2316453 RMSD=1.782e-09 Dipole=-2.7707922,1.4515771,1.0972195 Quadrupole=-20.6336901,9.5793203,11.0543699,0.6264893,6.6325852,-1.571724 PG=C01 [X(H30O15)] 0 2.8322500284 3.4999735163 -1.3223205327 0 -1.1433787267 3.0042982335 0.6263717281 0 0.4392835657 2.0218132337 -0.3290828951 0 3.3945978249 -0.4316496124 0.4040260194 0 2.9163987524 0.1008800072 1.0695563751 0 2.5949052106 0.7674772017 -1.9888403794 0 2.7422531699 1.7241647823 -1.8411189217 0 3.1899154778 0.0080143899 -0.4501634991 0 1.6555177158 0.6324581928 -1.7623070015 0 -2.1170935457 2.8974984446 0.7047404776 0 -2.4790912814 3.7776801361 0.8630948123 0 0.6262872779 2.8010257334 0.2337159949 0 1.0710097457 2.4025299895 1.0112530104 0 -2.612000462 1.1853355256 -1.4869788255 0 -2.5668688851 1.8456434763 -0.7676424757 0 -3.0551266964 0.4087773591 -1.0873722459 0 -1.8149123115 -3.0970807292 -0.5147073637 0 -1.1557106217 -2.822766011 -1.183617968 0 -1.2834867826 -3.2049532329 0.2983674868 0 -2.8299445404 0.4928965011 1.9782770044 0 -2.6559321253 1.3703152659 1.5834592733 0 -3.2115837777 -0.0412719819 1.2521538401 0 -3.6125056854 -1.0805047938 -0.1971650305 0 -4.4920865293 -1.4500506796 -0.3408681811 0 -2.9751584166 -1.8295736404 -0.3103465633 0 2.1312709381 -2.8621933857 -0.0919227324 0 2.5734085749 -2.0104950696 0.124942524 0 1.574254166 -2.6613202563 -0.8707503186 0 -0.0374850418 0.334476557 -1.0395138347 0 -0.9500020663 0.6212909628 -1.2840758561 0 -0.1117308324 -0.0032991193 -0.1149653971 0 0.0395417749 -3.1759904067 1.6015948203 0 0.2096571351 -3.7539639483 2.3549705946 0 0.8719156533 -3.146754039 1.0656042164 0 -0.2756527049 -0.4453809656 1.5932903157 0 -0.2312942302 -1.417705886 1.7131772983 0 -1.1917418634 -0.1616161706 1.8190093667 0 0.2959581519 -2.1665864003 -2.1111159468 0 0.1979290713 -1.2185320333 -1.8630382294 0 0.4483000504 -2.1835414286 -3.0638126671 0 1.8121764911 1.1502149911 2.1486796083 0 1.9967242831 1.2825362778 3.0864260414 0 2.5620699384 4.0980440207 -2.0297679805 0 1.035811831 0.5417710149 2.1005575748 0 2.0369932895 3.3966601368 -0.7560209763 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:2.8323,3.5,-1.3223;-1.1434,3.0043,.6264;.4393,2.0218,-.3291;3.3946,-.4316,.404;2.9164,.1009,1.0696;2.5949,.7675,-1.9888;2.7423,1.7242,-1.8411;3.1899,.008,-.4502;1.6555,.6325,-1.7623;-2.1171,2.8975,.7047;-2.4791,3.7777,.8631;.6263,2.801,.2337;1.071,2.4025,1.0113;-2.612,1.1853,-1.487;-2.5669,1.8456,-.7676;-3.0551,.4088,-1.0874;-1.8149,-3.0971,-.5147;-1.1557,-2.8228,-1.1836;-1.2835,-3.205,.2984;-2.8299,.4929,1.9783;-2.6559,1.3703,1.5835;-3.2116,-.0413,1.2522;-3.6125,-1.0805,-.1972;-4.4921,-1.4501,-.3409;-2.9752,-1.8296,-.3103;2.1313,-2.8622,-.0919;2.5734,-2.0105,.1249;1.5743,-2.6613,-.8708;-.0375,.3345,-1.0395;-.95,.6213,-1.2841;-.1117,-.0033,-.115;.0395,-3.176,1.6016;.2097,-3.754,2.355;.8719,-3.1468,1.0656;-.2757,-.4454,1.5933;-.2313,-1.4177,1.7132;-1.1917,-.1616,1.819;.296,-2.1666,-2.1111;.1979,-1.2185,-1.863;.4483,-2.1835,-3.0638;1.8122,1.1502,2.1487;1.9967,1.2825,3.0864;2.5621,4.098,-2.0298;1.0358,.5418,2.1006;2.037,3.3967,-.756; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF58/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/ CONF58 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 1474.6200897242 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) -0.0515966012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.455190 0.000000 2.982913 2.093559 0.000000 4.330608 5.696350 3.910347 0.000000 4.157162 5.010793 3.432532 0.977340 0.000000 2.822608 5.081089 2.995807 2.793425 3.146665 0.000000 1.852228 4.777592 2.771014 3.180215 3.337276 0.979175 0.000000 3.616955 5.377182 3.411161 0.982262 1.546927 1.816135 2.253959 0.000000 3.130644 4.377811 2.337448 2.974849 3.145131 0.975703 1.542410 2.113298 0.000000 5.382189 0.982684 2.893213 6.446115 5.769767 5.830549 5.609934 6.152013 5.044733 0.000000 5.750088 1.561501 3.608499 7.240817 6.532442 6.552885 6.228333 6.933445 5.820666 0.964800 0.000000 2.788557 1.824066 0.979227 4.259429 3.637860 3.598685 3.153075 3.852375 3.121876 2.785195 3.315622 0.000000 3.122806 2.326752 1.529877 3.714884 2.950670 3.741152 3.374798 3.515566 3.341772 3.240825 3.810014 0.980378 0.000000 5.918152 3.151464 3.369088 6.501520 6.186688 5.247698 5.392938 6.010266 4.311982 2.824901 3.501537 4.007213 4.613815 0.000000 5.674060 2.304795 3.043078 6.488294 6.040341 5.412733 5.417923 6.051301 4.504412 1.864567 2.529778 3.480190 4.087634 0.977491 0.000000 6.653713 3.650812 3.922727 6.673045 6.356592 5.732728 5.992328 6.290246 4.764005 3.207071 3.935180 4.584859 5.040266 0.979331 1.550873 0.000000 8.109839 6.243384 5.596332 5.923478 5.926394 6.046021 6.765466 5.890168 5.244983 6.124814 7.042855 6.427072 6.395531 4.463155 5.005990 3.762595 0.000000 7.476637 6.101712 5.171478 5.379903 5.496051 5.254079 6.025032 5.237914 4.491821 6.100130 7.036068 6.067239 6.089291 4.275241 4.894737 3.749656 0.978385 0.000000 8.032556 6.219487 5.539018 5.439380 5.400213 6.004452 6.714178 5.558308 5.254508 6.172516 7.106726 6.302634 6.123376 4.922098 5.319020 4.256528 0.977313 1.535798 0.000000 7.210888 3.313501 4.283614 6.486754 5.830944 6.726248 6.866818 6.509312 5.842159 2.812857 3.486622 4.507382 4.449638 3.540476 3.072329 3.075059 4.487003 4.877936 4.346000 0.000000 6.564994 2.423579 3.696299 6.422387 5.738156 6.379344 6.402605 6.337619 5.507012 1.842493 2.519048 3.826448 3.909346 3.076319 2.400323 2.866575 5.006720 5.243025 4.946529 0.977765 0.000000 7.462993 3.734243 4.481681 6.671833 6.132350 6.698764 6.937815 6.624161 5.764509 3.183385 3.907980 4.883147 4.936680 3.060541 2.838254 2.387552 3.796111 4.230403 3.825722 0.978897 1.552769 0.000000 7.986340 4.843595 5.104780 7.062715 6.754765 6.719902 7.138047 6.893607 5.756386 4.344445 5.100073 5.763619 5.960463 2.792609 3.159295 1.822389 2.720065 3.169291 3.191107 2.796523 3.176818 1.827914 0.000000 8.894487 5.656025 6.030953 7.986977 7.699373 7.606490 8.041273 7.819914 6.644574 5.063109 5.729821 6.678289 6.900627 3.434174 3.840599 2.465231 3.148045 3.704859 3.712603 3.451984 3.876721 2.482350 0.964820 0.000000 7.946959 5.253492 5.147033 6.560359 6.351475 6.370842 6.903703 6.434626 5.441778 4.910386 5.750160 5.891423 6.002400 3.256689 3.725995 2.370734 1.730465 2.249316 2.263615 3.263855 3.731983 2.386488 0.990013 1.563982 0.000000 6.517854 6.756848 5.174223 2.783793 3.277997 4.121621 4.946480 3.080123 3.902450 7.201203 8.139743 5.868822 5.482560 6.389624 6.685271 6.211996 3.975711 3.463755 3.454038 6.336877 6.605933 6.189526 6.014687 6.776798 5.214368 0.000000 5.703230 6.262116 4.584773 1.801386 2.338342 3.490798 4.223931 2.187512 3.374824 6.813617 7.718523 5.191709 4.745265 6.300801 6.487601 6.245238 4.565871 4.034655 4.041342 6.236830 6.395557 6.214063 6.263719 7.102978 5.568555 0.983822 0.000000 6.304602 6.459577 4.849052 3.148037 3.632615 3.748134 4.640939 3.148429 3.413276 6.856288 7.803624 5.652938 5.425659 5.718499 6.121458 5.559100 3.435564 2.752573 3.135133 6.120703 6.338115 5.854538 5.463989 6.208739 4.658649 0.978361 1.553476 0.000000 4.282024 3.335584 1.891858 3.801309 3.637056 2.831641 3.209478 3.296972 1.864801 3.733132 4.630012 2.854045 3.116288 2.748148 2.958939 3.018936 3.900033 3.352518 3.983718 4.114607 3.848274 3.932916 3.936051 4.849342 3.720850 3.977453 3.697515 3.406022 0.000000 4.753284 3.060380 2.191709 4.778485 4.556256 3.617241 3.893504 4.267369 2.649068 3.240156 4.112329 3.088628 3.539186 1.766792 2.092845 2.124948 3.894392 3.451657 4.153972 3.767441 3.419648 3.462110 3.341618 4.210280 3.325078 4.801056 4.618014 4.161519 0.987300 0.000000 4.732615 3.264892 2.109631 3.570319 3.253231 3.381033 3.756190 3.318637 2.498217 3.620500 4.566925 2.920700 2.907792 3.089761 3.142018 3.127133 3.554167 3.190816 3.434304 3.466491 3.353271 3.388148 3.663680 4.618619 3.401863 3.633850 3.361007 3.237103 0.987114 1.568321 0.000000 7.804934 6.367600 5.559179 4.496885 4.392864 5.913717 6.570270 4.926708 5.332119 6.507126 7.432525 6.159552 5.703711 5.965830 6.133797 5.445923 2.814953 3.051361 1.857322 4.672962 5.285339 4.529723 4.578651 5.223762 3.815334 2.709576 3.155846 2.955117 4.393719 4.870897 3.610462 0.000000 8.545178 7.105833 6.373105 4.998780 4.882475 6.708318 7.350585 5.559064 6.187341 7.237332 8.135154 6.902260 6.360025 6.864329 6.986803 6.311652 3.572874 3.905505 2.600098 5.236115 5.921577 5.167705 5.316927 5.889139 4.577144 3.236532 3.687822 3.668960 5.319676 5.807781 4.502373 0.964659 0.000000 7.329671 6.487664 5.370885 3.764758 3.837584 5.255429 5.972692 4.198004 4.784721 6.752584 7.695326 6.010695 5.553120 6.117218 6.333251 5.718284 3.117514 3.045527 2.288624 5.271034 5.754807 5.133594 5.096470 5.799094 4.292806 1.734018 2.251890 2.116222 4.168633 4.799848 3.498945 0.990448 1.571546 0.000000 5.807380 3.686213 3.208380 3.858144 3.280532 4.747925 5.060618 4.048634 4.018854 3.918580 4.818980 3.633331 3.203571 4.195928 4.009048 3.954872 3.720818 3.760011 3.210575 2.748270 2.993757 2.983181 3.839753 4.746435 3.581502 3.804498 3.566900 3.795265 2.756186 3.141938 1.772130 2.748753 3.429636 2.982077 0.000000 6.540881 4.644046 4.055958 3.979105 3.553635 5.144644 5.598782 4.291550 4.454461 4.816033 5.724270 4.552137 4.096693 4.762834 4.717926 4.376431 3.208055 3.349651 2.510587 3.236304 3.697128 3.315002 3.898167 4.730169 3.434105 3.305548 3.277232 3.388696 3.268794 3.695616 2.314508 1.782517 2.462608 2.150821 0.980692 0.000000 6.282333 3.383451 3.470145 4.807245 4.184185 5.449920 5.694649 4.937291 4.643627 3.384679 4.253128 3.820423 3.513881 3.842001 3.551174 3.499229 3.801516 4.012329 3.403332 1.771288 2.132170 2.101326 3.281678 4.149387 3.239879 4.689050 4.523779 4.597180 3.122430 3.209442 2.220754 3.263400 3.893088 3.706393 0.985236 1.584746 0.000000 6.258185 6.025245 4.553996 4.351725 4.703700 3.729455 4.603825 3.982793 3.131249 6.276689 7.202856 5.503138 5.588087 4.481200 5.108688 4.348600 2.805372 1.843412 3.062428 5.793725 5.905355 5.303904 4.485406 5.154859 3.749207 2.815916 3.195482 1.848597 2.741319 3.163649 2.971639 3.856017 4.740585 3.374019 4.124550 3.932434 4.656076 0.000000 5.431051 5.082181 3.593203 3.997181 4.210824 3.115374 3.890184 3.528826 2.358151 5.375363 6.289704 4.553758 4.704882 3.716948 4.270032 3.719162 3.065693 2.206245 3.288181 5.181960 5.169623 4.766040 4.160961 4.936279 3.585067 3.094557 3.197214 2.227228 1.773541 2.244525 2.151381 3.982513 4.921397 3.570608 3.573269 3.607384 4.075013 0.984865 0.000000 6.404557 6.562361 5.016357 4.876033 5.328680 3.804207 4.693332 4.376132 3.328835 6.826434 7.715334 5.979238 6.166521 4.816760 5.531543 4.785440 3.529111 2.552761 3.917477 6.582771 6.622937 6.050755 5.091611 5.688572 4.407600 3.482110 3.835908 2.511089 3.267138 3.604136 3.709824 4.787282 5.646803 4.261374 5.023337 4.885487 5.533522 0.964949 1.560701 0.000000 4.313903 3.806620 2.963752 2.837282 1.866793 4.228265 4.136781 3.155435 3.948219 4.536201 5.193388 2.792596 1.846987 5.726481 5.307032 5.891723 6.187804 5.974708 5.654580 4.691523 4.509092 5.240379 6.317141 7.259681 6.151790 4.606684 3.829501 4.868405 3.775083 4.437702 3.186864 4.707185 5.163487 4.530020 2.685780 3.310537 3.294406 5.607669 4.930582 6.335942 0.000000 5.005215 4.344718 3.825945 3.476745 2.511947 5.136286 5.003154 3.944056 4.904002 5.020361 5.585863 3.510251 2.533313 6.493522 5.999776 6.610994 6.832114 6.710039 6.218570 5.014804 4.890176 5.678336 6.915880 7.830584 6.778120 5.224824 4.466207 5.602832 4.696829 5.312413 4.043249 5.090555 5.393975 4.996752 3.221622 3.760477 3.722665 6.465562 5.829940 7.227499 0.964850 0.000000 0.964970 4.688465 3.421883 5.209086 5.070373 3.330980 2.388170 4.429185 3.592166 5.550983 5.821048 3.248518 3.787590 5.962340 5.742150 6.786140 8.557056 7.901612 8.575680 7.624653 6.908217 7.825601 8.264453 9.132079 8.291801 7.237799 6.477434 6.928788 4.680035 4.997851 5.257061 8.512433 9.295903 8.057608 6.466988 7.227449 6.859220 6.662393 5.820906 6.707875 5.168313 5.867039 0.000000 4.867674 3.603628 2.906806 3.064252 2.189510 4.382339 4.454976 3.381011 3.913308 4.175951 4.935278 2.959230 2.156443 5.156659 4.786017 5.188098 5.311072 5.187359 4.760775 3.867999 3.818750 4.370366 5.433062 6.362827 5.246296 4.194517 3.575097 4.402089 3.324904 3.924987 2.553918 3.881143 4.381849 3.834476 1.718059 2.365411 2.352874 5.061697 4.417104 5.868834 0.987553 1.563337 5.660047 0.000000 0.981734 3.489946 2.150618 4.224305 3.868883 2.956977 2.114727 3.592450 2.966302 4.431639 4.812664 1.823308 2.246036 5.199750 4.858120 5.913284 7.554077 7.004103 7.464491 6.292481 5.621636 6.587845 7.230087 8.141980 7.254916 6.294693 5.504649 6.076711 3.709555 4.111406 4.072799 7.262775 8.009298 6.891443 5.062497 5.866872 5.451316 5.984747 5.089955 6.244077 3.678905 4.385834 1.545987 4.160865 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:4.5122,.9229,-.8627;.8841,3.1131,.5114;1.621,1.3007,-.2337;2.3159,-2.3895,.8573;2.1941,-1.6296,1.4597;2.719,-1.1277,-1.6021;3.4069,-.4553,-1.4192;2.5298,-1.9795,-.0093;1.8784,-.641,-1.5093;.0518,3.6323,.4532;.2953,4.5579,.5752;2.1809,1.8389,.3627;2.1882,1.3085,1.1871;-1.1304,2.4326,-1.8147;-.7728,2.9757,-1.0848;-2.002,2.1227,-1.4931;-3.2714,-1.3538,-.8151;-2.5101,-1.5907,-1.3821;-3.0214,-1.7064,.0614;-2.1388,2.2707,1.5753;-1.4147,2.8254,1.2232;-2.6793,2.0328,.7946;-3.4609,1.3578,-.7137;-4.3559,1.5968,-.9834;-3.4147,.3695,-.7508;-.1087,-3.5607,.1508;.7354,-3.1469,.4409;-.3252,-3.1168,-.6938;.2924,.2157,-1.0316;-.2108,.9837,-1.3946;-.0837,.062,-.132;-2.1296,-2.4021,1.5347;-2.4438,-2.9069,2.2943;-1.4009,-2.9285,1.1189;-.687,-.0624,1.5296;-1.2673,-.8455,1.6379;-1.2507,.7392,1.6319;-.8661,-2.0323,-2.0896;-.3862,-1.209,-1.8413;-.6451,-2.2075,-3.0125;1.8558,-.0494,2.3942;1.9697,.0087,3.3506;4.7556,1.5081,-1.5903;.8821,-.0547,2.2293;3.7629,1.3704,-.4131; 0.3134704 0.2717693 0.2043038 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= 6.88D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23164530847 -1147.23164531 1 1.143318817268e+03 -5.659832753472e+03 1.894699721245e+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. PT17292.700S Thu Jul 18 10:49:10 2024 -19.13125 -19.12930 -19.12771 -19.12734 -19.12730 -19.12532 -19.12336 -19.12310 -19.11959 -19.11637 -19.11512 -19.11425 -19.11368 -19.11217 -19.11090 -1.03252 -1.02452 -1.02145 -1.02001 -1.01621 -1.01524 -1.01244 -1.00889 -1.00738 -1.00186 -1.00109 -0.99469 -0.99350 -0.99061 -0.98784 -0.54705 -0.54663 -0.54309 -0.54257 -0.53725 -0.53322 -0.53120 -0.52969 -0.52934 -0.52547 -0.52384 -0.52238 -0.52117 -0.51874 -0.51687 -0.44727 -0.43740 -0.43607 -0.42557 -0.41995 -0.41090 -0.40157 -0.39792 -0.39555 -0.39470 -0.38979 -0.38593 -0.37888 -0.37580 -0.36317 -0.33159 -0.33032 -0.32933 -0.32792 -0.32635 -0.32623 -0.32484 -0.32208 -0.32075 -0.31912 -0.31700 -0.31632 -0.31456 -0.31409 -0.31222 -0.00047 0.02866 0.03216 0.04049 0.05679 0.06052 0.07294 0.07936 0.08021 0.09777 0.10264 0.10829 0.10883 0.11101 0.11232 0.12323 0.12644 0.13441 0.14110 0.14317 0.14719 0.15254 0.15470 0.16324 0.16437 0.16753 0.17054 0.17455 0.18306 0.18555 0.19043 0.19116 0.19743 0.19957 0.20454 0.20955 0.21085 0.21481 0.22103 0.22248 0.22766 0.23232 0.23238 0.24022 0.24113 0.24496 0.24624 0.25330 0.25856 0.25998 0.26368 0.26777 0.26906 0.27083 0.27187 0.27315 0.27779 0.27945 0.28123 0.28644 0.28825 0.29083 0.29223 0.29523 0.29616 0.29979 0.30714 0.30856 0.31490 0.32128 0.34382 0.34659 0.36806 0.36959 0.38401 0.39401 0.40662 0.42466 0.43515 0.44557 0.45084 0.46622 0.46843 0.47976 0.48996 0.49926 0.50881 0.51149 0.52231 0.52612 0.52848 0.53906 0.54205 0.54658 0.55118 0.55466 0.56352 0.57010 0.57612 0.59222 0.59481 0.60057 0.60322 0.61042 0.61801 0.62681 0.63504 0.64637 0.65559 0.65679 0.66385 0.66835 0.68019 0.68736 0.70283 0.70779 0.71605 0.73210 0.74044 0.77998 0.93312 0.94293 0.95465 0.95854 0.96746 0.97795 0.98465 0.99711 1.00096 1.00468 1.00851 1.01444 1.01977 1.03009 1.03519 1.03989 1.04526 1.04984 1.05109 1.05934 1.06268 1.07185 1.07260 1.07685 1.08339 1.08661 1.08872 1.09147 1.09700 1.10510 1.10787 1.11189 1.11217 1.12638 1.13404 1.13691 1.14108 1.14628 1.16389 1.16742 1.17414 1.18610 1.20289 1.22761 1.23676 1.24589 1.25559 1.26868 1.27644 1.28553 1.29261 1.29814 1.29972 1.31139 1.31556 1.32319 1.32689 1.33542 1.34441 1.35106 1.36728 1.36889 1.37872 1.38193 1.38997 1.39588 1.40677 1.40768 1.41261 1.42269 1.43238 1.44338 1.45416 1.46080 1.46593 1.47531 1.48482 1.49321 1.49520 1.50291 1.51445 1.52778 1.53399 1.54301 1.55482 1.55849 1.56379 1.57372 1.58527 1.58942 1.59218 1.60639 1.61621 1.61932 1.63247 1.64653 1.65896 1.67323 1.68179 1.69539 1.69947 1.70348 1.72280 1.72757 1.73603 1.75023 1.75829 1.76360 1.77621 1.77974 1.78935 1.79411 1.80243 1.80542 1.82605 1.82758 1.83784 1.85670 1.86684 1.90169 2.03124 2.04439 2.04650 2.05902 2.06526 2.06904 2.15191 2.18406 2.20398 2.23516 2.24788 2.25578 2.29638 2.30550 2.31639 2.33338 2.34220 2.35012 2.35274 2.36659 2.37378 2.38713 2.39699 2.42102 2.43988 2.44991 2.46481 2.48388 2.50512 2.52097 2.54293 2.55054 2.56017 2.56520 2.57828 2.58128 2.66693 2.67897 2.69432 2.70252 2.71333 2.71973 2.72916 2.73117 2.74501 2.74958 2.75489 2.76391 2.78061 2.79004 2.80321 2.80557 2.81721 2.83014 2.84857 2.86199 2.86733 2.87294 2.94247 2.94449 3.06914 3.07355 3.07612 3.08306 3.08770 3.09106 3.09838 3.10486 3.10808 3.11402 3.11912 3.12002 3.12601 3.12889 3.13666 3.14040 3.14543 3.15333 3.15767 3.16591 3.16816 3.17728 3.18065 3.18545 3.19069 3.19703 3.19856 3.20984 3.21567 3.22181 3.29981 3.30811 3.30884 3.31455 3.31856 3.32240 3.32714 3.33630 3.34134 3.35652 3.37086 3.37530 3.39367 3.39654 3.39962 3.68897 3.69727 3.70157 3.70889 3.72465 3.73173 3.73221 3.73923 3.74340 3.75664 3.76429 3.77009 3.78065 3.78552 3.86518 3.91049 3.91661 3.91960 3.92373 3.92857 3.93474 3.93737 3.94381 3.95426 3.96040 3.96229 3.96553 3.98779 4.00210 4.02115 5.00021 5.00867 5.01481 5.01999 5.02741 5.03894 5.04107 5.04717 5.05561 5.05970 5.06538 5.07558 5.14838 5.21229 5.24312 5.36540 5.38993 5.40757 5.42093 5.42298 5.43690 5.44680 5.45782 5.46237 5.47043 5.49945 5.51241 5.53433 5.56874 5.58676 5.65975 5.66519 5.66633 5.67288 5.67749 5.68151 5.68943 5.70712 5.72447 5.75410 5.76214 5.76824 5.78952 5.80385 5.82327 49.87220 49.89019 49.90596 49.91360 49.91660 49.92312 49.92823 49.93234 49.94280 49.94587 49.95985 49.96373 49.96636 49.97488 50.01180 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 -0.740049 0.387472 0.336337 -0.752795 0.368817 -0.779125 0.415259 0.371656 0.351057 -0.758241 0.363988 -0.684667 0.365084 -0.765118 0.375166 0.391317 -0.708424 0.363267 0.360135 -0.749702 0.382105 0.384066 -0.777080 0.356824 0.405930 -0.749177 0.386861 0.368366 -0.810470 0.439031 0.416530 -0.773224 0.363887 0.385838 -0.869953 0.441414 0.422528 -0.748020 0.394878 0.349330 -0.770162 0.354940 0.321917 0.420184 0.392019 -0.00000 -3.5270 7.4234 1.8554 8.4255 -119.7064 -111.7828 -91.1069 20.8194 0.9346 -3.3264 -12.1743 -4.2508 16.4251 20.8194 0.9346 -3.3264 -113.2747 164.0861 37.5664 -13.1468 78.8951 -17.6080 22.3282 -49.7314 14.4408 22.2546 -3399.2960 -2577.6986 -985.0166 27.2264 -68.1340 240.7419 46.1079 81.3990 18.0570 -1008.6616 -670.0484 -634.8883 -209.1048 -64.1006 172.6311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2316453 RMSD=1.782e-09 Dipole=-2.7707922,1.4515771,1.0972195 Quadrupole=-20.6336901,9.5793203,11.0543699,0.6264893,6.6325852,-1.571724 PG=C01 [X(H30O15)] 0 2.8322500284 3.4999735163 -1.3223205327 0 -1.1433787267 3.0042982335 0.6263717281 0 0.4392835657 2.0218132337 -0.3290828951 0 3.3945978249 -0.4316496124 0.4040260194 0 2.9163987524 0.1008800072 1.0695563751 0 2.5949052106 0.7674772017 -1.9888403794 0 2.7422531699 1.7241647823 -1.8411189217 0 3.1899154778 0.0080143899 -0.4501634991 0 1.6555177158 0.6324581928 -1.7623070015 0 -2.1170935457 2.8974984446 0.7047404776 0 -2.4790912814 3.7776801361 0.8630948123 0 0.6262872779 2.8010257334 0.2337159949 0 1.0710097457 2.4025299895 1.0112530104 0 -2.612000462 1.1853355256 -1.4869788255 0 -2.5668688851 1.8456434763 -0.7676424757 0 -3.0551266964 0.4087773591 -1.0873722459 0 -1.8149123115 -3.0970807292 -0.5147073637 0 -1.1557106217 -2.822766011 -1.183617968 0 -1.2834867826 -3.2049532329 0.2983674868 0 -2.8299445404 0.4928965011 1.9782770044 0 -2.6559321253 1.3703152659 1.5834592733 0 -3.2115837777 -0.0412719819 1.2521538401 0 -3.6125056854 -1.0805047938 -0.1971650305 0 -4.4920865293 -1.4500506796 -0.3408681811 0 -2.9751584166 -1.8295736404 -0.3103465633 0 2.1312709381 -2.8621933857 -0.0919227324 0 2.5734085749 -2.0104950696 0.124942524 0 1.574254166 -2.6613202563 -0.8707503186 0 -0.0374850418 0.334476557 -1.0395138347 0 -0.9500020663 0.6212909628 -1.2840758561 0 -0.1117308324 -0.0032991193 -0.1149653971 0 0.0395417749 -3.1759904067 1.6015948203 0 0.2096571351 -3.7539639483 2.3549705946 0 0.8719156533 -3.146754039 1.0656042164 0 -0.2756527049 -0.4453809656 1.5932903157 0 -0.2312942302 -1.417705886 1.7131772983 0 -1.1917418634 -0.1616161706 1.8190093667 0 0.2959581519 -2.1665864003 -2.1111159468 0 0.1979290713 -1.2185320333 -1.8630382294 0 0.4483000504 -2.1835414286 -3.0638126671 0 1.8121764911 1.1502149911 2.1486796083 0 1.9967242831 1.2825362778 3.0864260414 0 2.5620699384 4.0980440207 -2.0297679805 0 1.035811831 0.5417710149 2.1005575748 0 2.0369932895 3.3966601368 -0.7560209763 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:2.8323,3.5,-1.3223;-1.1434,3.0043,.6264;.4393,2.0218,-.3291;3.3946,-.4316,.404;2.9164,.1009,1.0696;2.5949,.7675,-1.9888;2.7423,1.7242,-1.8411;3.1899,.008,-.4502;1.6555,.6325,-1.7623;-2.1171,2.8975,.7047;-2.4791,3.7777,.8631;.6263,2.801,.2337;1.071,2.4025,1.0113;-2.612,1.1853,-1.487;-2.5669,1.8456,-.7676;-3.0551,.4088,-1.0874;-1.8149,-3.0971,-.5147;-1.1557,-2.8228,-1.1836;-1.2835,-3.205,.2984;-2.8299,.4929,1.9783;-2.6559,1.3703,1.5835;-3.2116,-.0413,1.2522;-3.6125,-1.0805,-.1972;-4.4921,-1.4501,-.3409;-2.9752,-1.8296,-.3103;2.1313,-2.8622,-.0919;2.5734,-2.0105,.1249;1.5743,-2.6613,-.8708;-.0375,.3345,-1.0395;-.95,.6213,-1.2841;-.1117,-.0033,-.115;.0395,-3.176,1.6016;.2097,-3.754,2.355;.8719,-3.1468,1.0656;-.2757,-.4454,1.5933;-.2313,-1.4177,1.7132;-1.1917,-.1616,1.819;.296,-2.1666,-2.1111;.1979,-1.2185,-1.863;.4483,-2.1835,-3.0638;1.8122,1.1502,2.1487;1.9967,1.2825,3.0864;2.5621,4.098,-2.0298;1.0358,.5418,2.1006;2.037,3.3967,-.756; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF58/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/ CONF58 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 1474.6200897242 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) -0.0515966012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.455190 0.000000 2.982913 2.093559 0.000000 4.330608 5.696350 3.910347 0.000000 4.157162 5.010793 3.432532 0.977340 0.000000 2.822608 5.081089 2.995807 2.793425 3.146665 0.000000 1.852228 4.777592 2.771014 3.180215 3.337276 0.979175 0.000000 3.616955 5.377182 3.411161 0.982262 1.546927 1.816135 2.253959 0.000000 3.130644 4.377811 2.337448 2.974849 3.145131 0.975703 1.542410 2.113298 0.000000 5.382189 0.982684 2.893213 6.446115 5.769767 5.830549 5.609934 6.152013 5.044733 0.000000 5.750088 1.561501 3.608499 7.240817 6.532442 6.552885 6.228333 6.933445 5.820666 0.964800 0.000000 2.788557 1.824066 0.979227 4.259429 3.637860 3.598685 3.153075 3.852375 3.121876 2.785195 3.315622 0.000000 3.122806 2.326752 1.529877 3.714884 2.950670 3.741152 3.374798 3.515566 3.341772 3.240825 3.810014 0.980378 0.000000 5.918152 3.151464 3.369088 6.501520 6.186688 5.247698 5.392938 6.010266 4.311982 2.824901 3.501537 4.007213 4.613815 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2.150618 4.224305 3.868883 2.956977 2.114727 3.592450 2.966302 4.431639 4.812664 1.823308 2.246036 5.199750 4.858120 5.913284 7.554077 7.004103 7.464491 6.292481 5.621636 6.587845 7.230087 8.141980 7.254916 6.294693 5.504649 6.076711 3.709555 4.111406 4.072799 7.262775 8.009298 6.891443 5.062497 5.866872 5.451316 5.984747 5.089955 6.244077 3.678905 4.385834 1.545987 4.160865 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:4.5122,.9229,-.8627;.8841,3.1131,.5114;1.621,1.3007,-.2337;2.3159,-2.3895,.8573;2.1941,-1.6296,1.4597;2.719,-1.1277,-1.6021;3.4069,-.4553,-1.4192;2.5298,-1.9795,-.0093;1.8784,-.641,-1.5093;.0518,3.6323,.4532;.2953,4.5579,.5752;2.1809,1.8389,.3627;2.1882,1.3085,1.1871;-1.1304,2.4326,-1.8147;-.7728,2.9757,-1.0848;-2.002,2.1227,-1.4931;-3.2714,-1.3538,-.8151;-2.5101,-1.5907,-1.3821;-3.0214,-1.7064,.0614;-2.1388,2.2707,1.5753;-1.4147,2.8254,1.2232;-2.6793,2.0328,.7946;-3.4609,1.3578,-.7137;-4.3559,1.5968,-.9834;-3.4147,.3695,-.7508;-.1087,-3.5607,.1508;.7354,-3.1469,.4409;-.3252,-3.1168,-.6938;.2924,.2157,-1.0316;-.2108,.9837,-1.3946;-.0837,.062,-.132;-2.1296,-2.4021,1.5347;-2.4438,-2.9069,2.2943;-1.4009,-2.9285,1.1189;-.687,-.0624,1.5296;-1.2673,-.8455,1.6379;-1.2507,.7392,1.6319;-.8661,-2.0323,-2.0896;-.3862,-1.209,-1.8413;-.6451,-2.2075,-3.0125;1.8558,-.0494,2.3942;1.9697,.0087,3.3506;4.7556,1.5081,-1.5903;.8821,-.0547,2.2293;3.7629,1.3704,-.4131; 0.3134704 0.2717693 0.2043038 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= 3.77D-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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24338519194 -1147.27146135391 -0.028076161971 -1147.27157344592 -0.000112092007 -1147.27159343897 -0.000019993058 -1147.27160391071 -0.000010471737 -1147.27160399513 -0.000000084420 -1147.27160402008 -0.000000024952 -1147.27160402043 -0.000000000343 -1147.27160402 8 1.143214096319e+03 -5.660217344809e+03 1.895149074820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.60353 1.61060 1.62461 1.62540 1.64532 1.65643 1.66139 1.67696 1.68117 1.69711 1.70070 1.72963 1.73286 1.74369 1.75315 1.76000 1.78061 1.80602 1.81319 1.82365 1.84985 1.86641 1.88681 1.90002 1.90687 1.91501 1.91709 1.95669 1.96368 1.97526 1.99453 2.01452 2.02356 2.04413 2.06749 2.09923 2.10396 2.13486 2.14607 2.15655 2.16078 2.17583 2.21118 2.22059 2.22284 2.23814 2.25036 2.25366 2.27029 2.27944 2.28621 2.29405 2.30295 2.31364 2.33119 2.35620 2.35976 2.37726 2.39601 2.43701 2.47140 2.71060 2.72551 2.72921 2.73570 2.73779 2.75001 2.75862 2.76982 2.77163 2.79194 2.79573 2.81130 2.81643 2.83638 2.84127 2.84807 2.85726 2.87424 2.88141 2.90078 2.91133 2.91470 2.93557 2.99688 3.00337 3.04196 3.06509 3.07838 3.10768 3.12781 3.13585 3.14815 3.15846 3.16717 3.17090 3.18289 3.18663 3.20084 3.21056 3.21780 3.22817 3.24233 3.25282 3.26535 3.27283 3.28106 3.29125 3.30040 3.30371 3.31185 3.32039 3.32642 3.33554 3.33920 3.34965 3.35347 3.35682 3.36071 3.37616 3.38027 3.38750 3.39323 3.40060 3.40759 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4.92673 4.93534 4.94687 4.94999 4.95808 5.02365 5.03272 5.04381 5.05062 5.05330 5.06315 5.06785 5.07694 5.10885 5.12303 5.14867 5.15289 5.16262 5.16387 5.17077 5.18610 5.20105 5.20571 5.20813 5.21411 5.22113 5.23336 5.23879 5.24819 5.25459 5.26767 5.27190 5.28128 5.28606 5.28993 5.29364 5.29785 5.30153 5.30830 5.31730 5.32266 5.32715 5.33260 5.34351 5.34483 5.34582 5.34940 5.36412 5.37225 5.38367 5.38749 5.39282 5.40195 5.40788 5.41170 5.42067 5.42311 5.42579 5.43390 5.43664 5.44473 5.45112 5.45200 5.46185 5.46345 5.46538 5.47132 5.47532 5.48750 5.49178 5.50142 5.50347 5.51444 5.51939 5.55357 5.55820 5.56090 5.56439 5.57443 5.57578 5.57637 5.58175 5.59253 5.59342 5.59552 5.59815 5.60447 5.61113 5.61541 5.62409 5.62605 5.63576 5.63992 5.64233 5.64662 5.64785 5.65898 5.67201 5.68189 5.70516 5.71001 5.71733 5.72197 5.74554 5.75062 5.75553 5.76230 5.76767 5.78049 5.78634 5.80468 5.82092 5.83612 5.83834 5.84658 5.86197 5.87696 5.91597 5.93104 5.93638 5.94362 5.97252 5.97864 5.98010 6.00176 6.06060 6.94337 6.94560 6.96525 6.96646 6.97324 6.98094 6.98573 6.99602 6.99700 7.00304 7.01185 7.01916 7.02407 7.02850 7.03276 7.04025 7.04588 7.05519 7.06233 7.07360 7.07753 7.09126 7.09914 7.10914 7.12153 7.13671 7.14664 7.15353 7.16515 7.20685 14.35389 14.36648 14.36899 14.37303 14.37328 14.37673 14.38062 14.38412 14.38562 14.38938 14.39340 14.40065 14.40278 14.40382 14.40743 14.40950 14.41486 14.41828 14.42212 14.42468 14.43194 14.43626 14.43942 14.44333 14.44886 14.45120 14.45385 14.45970 14.46342 14.46553 14.46810 14.47881 14.48266 14.48472 14.49314 14.49875 14.50137 14.51430 14.51741 14.51860 14.52228 14.53637 14.54558 14.56874 14.65341 14.66727 14.67895 14.68205 14.68227 14.68670 14.69043 14.69469 14.70110 14.70380 14.71167 14.72187 14.72749 14.72913 14.76909 14.82440 15.06080 15.06224 15.06453 15.06711 15.07013 15.07202 15.07474 15.07652 15.07975 15.08350 15.08731 15.08854 15.09005 15.09111 15.09902 50.00768 50.02814 50.03473 50.03698 50.04424 50.04929 50.05859 50.06214 50.06778 50.07550 50.08985 50.10321 50.11180 50.12290 50.16963 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 -0.775171 0.422341 0.400449 -0.822084 0.386516 -0.834893 0.423093 0.429827 0.390719 -0.726289 0.316827 -0.761529 0.363371 -0.863328 0.405730 0.418828 -0.774146 0.386399 0.370778 -0.848689 0.406048 0.419363 -0.768178 0.306717 0.467182 -0.855850 0.438104 0.405673 -0.903637 0.490200 0.498954 -0.763905 0.322066 0.449066 -0.894953 0.434323 0.460516 -0.747332 0.449861 0.313225 -0.787511 0.309401 0.291498 0.489658 0.460760 -0.00000 -3.4332 7.0966 1.8370 8.0947 -117.6131 -110.2505 -90.2052 20.1979 0.9958 -3.1437 -11.5901 -4.2276 15.8177 20.1979 0.9958 -3.1437 -109.1658 157.9354 36.3264 -12.4562 75.4034 -16.7261 21.3780 -48.5637 14.3991 21.7556 -3346.0188 -2548.1072 -978.3917 22.5042 -66.6186 234.1326 44.3831 79.6073 18.5310 -1001.5748 -662.6846 -627.0618 -202.9838 -62.7438 166.9764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.271604 RMSD=7.247e-09 Dipole=-2.6642063,1.3731553,1.0764509 Quadrupole=-19.9454904,9.3113343,10.6341561,0.736164,6.4238355,-1.4539552 PG=C01 [X(H30O15)] 0 2.8322500284 3.4999735163 -1.3223205327 0 -1.1433787267 3.0042982335 0.6263717281 0 0.4392835657 2.0218132337 -0.3290828951 0 3.3945978249 -0.4316496124 0.4040260194 0 2.9163987524 0.1008800072 1.0695563751 0 2.5949052106 0.7674772017 -1.9888403794 0 2.7422531699 1.7241647823 -1.8411189217 0 3.1899154778 0.0080143899 -0.4501634991 0 1.6555177158 0.6324581928 -1.7623070015 0 -2.1170935457 2.8974984446 0.7047404776 0 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