Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF38 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0911,-2.2358,1.6143;-.1599,3.4952,-.3003;1.7913,2.8115,.84;3.5152,.1407,-.2382;4.45,.3222,-.3775;2.0858,1.692,-1.9512;1.9645,2.4231,-1.3164;3.0386,.6657,-.925;1.2224,1.2497,-1.9582;-1.0801,3.3548,-.6044;-1.0192,2.5545,-1.1402;1.5571,3.4811,.1499;2.0801,4.2655,.3414;-3.0455,-.4693,-1.5027;-3.7193,-.2617,-2.1567;-3.4189,-.2039,-.6281;-1.958,-3.0134,-.9258;-2.4484,-2.2075,-1.1683;-1.098,-2.8895,-1.3656;-2.2116,2.1983,1.532;-1.8477,2.7109,.7684;-2.1565,2.7733,2.3016;-3.9328,.1451,.9625;-3.3903,.9218,1.2052;-3.5333,-.5816,1.452;2.7203,-2.521,-.4144;3.0466,-1.6038,-.3419;1.9679,-2.4566,-1.0349;-.392,.2831,-1.4723;-1.3493,.1273,-1.613;-.2951,.2971,-.4902;1.5053,-3.0789,1.932;1.8083,-2.3891,2.5301;1.9548,-2.8752,1.0769;-.242,.2749,1.2406;-.5956,-.6326,1.4216;-.9553,.9053,1.4641;.5107,-2.2151,-2.0368;.6486,-2.2847,-2.9869;.2398,-1.2806,-1.878;2.1601,1.4745,1.8328;2.7525,1.0067,1.2147;-1.3986,-2.5322,.7331;1.3123,.9938,1.7413;-.1924,-2.6163,1.718; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372129/Gau-177950.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372129/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF38/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/ CONF38 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 9 10 10 12 14 14 14 14 16 17 17 17 19 20 20 20 20 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 36 43 45 10 12 12 41 5 8 27 42 7 8 9 12 29 11 21 13 15 16 18 30 23 18 19 43 38 21 22 24 37 24 25 27 28 34 38 30 31 40 35 33 34 45 36 37 44 39 40 42 44 1.689 0.9793 0.9814 0.9794 1.775 0.9897 1.7056 0.9623 0.9871 1.8092 1.8555 0.9757 1.7362 0.9701 1.8535 1.9434 0.965 1.6995 0.962 0.9616 0.9873 1.868 1.8015 1.7077 0.9741 0.9738 1.8156 1.8691 0.9891 0.9622 1.768 1.804 0.978 0.9629 0.9763 0.9774 1.7134 1.7848 0.98 0.9869 1.7346 1.7318 0.9619 0.9873 1.7726 0.9907 0.9779 1.7842 0.9626 0.9859 0.9756 0.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 43 5 5 5 8 8 27 7 7 8 6 2 2 11 2 2 2 3 3 7 15 15 15 16 16 18 18 18 19 21 21 21 22 22 24 16 16 24 27 27 28 9 9 9 30 30 31 14 33 33 34 31 31 31 36 36 37 19 19 19 28 28 39 3 3 42 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 29 11 21 21 3 7 13 7 13 13 16 18 30 18 30 30 19 43 43 22 24 37 24 37 37 24 25 25 28 34 34 30 31 40 31 40 40 29 34 45 45 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 106.0724 96.4009 105.3864 105.5445 115.1581 115.1284 110.36 95.6254 112.8534 97.2765 103.6281 102.8958 164.642 103.4167 103.17 99.3726 114.2735 90.9453 124.7421 96.5124 106.5089 120.2299 106.2285 123.1354 123.131 102.2645 108.7387 91.0382 103.118 99.397 96.1328 106.6615 118.4722 94.9479 128.1319 114.7408 86.5495 103.094 101.207 104.0634 104.0402 106.1893 102.8383 148.7174 99.2192 95.0062 103.9487 100.3026 102.1077 164.4913 104.3045 100.9287 106.1253 100.5692 101.4093 107.5797 106.7623 128.9606 108.1554 116.8916 116.8555 92.7345 115.2966 105.1988 105.4764 97.9536 98.2381 103.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 6 4 14 14 17 10 20 4 26 29 26 1 20 29 4 1 35 1 10 12 6 4 14 14 17 10 20 4 26 29 26 1 20 29 4 1 35 1 2 3 7 8 16 18 19 21 24 27 28 31 34 36 37 40 42 43 44 45 2 3 7 8 16 18 19 21 24 27 28 31 34 36 37 40 42 43 44 45 12 41 12 6 23 17 38 20 23 26 38 35 32 35 35 38 41 17 41 32 12 41 12 6 23 17 38 20 23 26 38 35 32 35 35 38 41 17 41 32 1 6 1 1 1 4 10 4 1 14 1 2 2 14 2 1 1 2 2 3 1 6 1 1 1 4 10 4 1 14 1 2 2 14 2 1 1 2 2 3 -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 -2 173.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3328 165.9628 176.2089 173.6721 167.5065 165.7607 171.572 173.1123 175.3621 174.9 181.692 179.7749 179.4052 169.7784 173.7794 172.5104 177.6723 170.0186 172.562 173.5727 182.9331 178.1958 172.965 179.9302 177.4393 177.2502 184.7352 185.0469 179.8386 176.0781 176.178 179.4818 185.6703 186.3262 176.5052 192.1718 179.9874 186.5228 177.9832 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 36 36 45 45 36 36 43 43 43 43 43 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 8 8 8 9 9 9 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 7 8 6 6 6 15 15 16 16 30 30 15 15 18 18 30 30 15 16 18 18 18 18 43 43 43 21 21 22 22 37 37 21 21 21 22 22 22 24 24 24 27 27 28 28 27 27 27 34 34 34 9 31 40 9 9 9 30 30 30 40 40 40 9 9 9 30 30 30 31 31 31 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 29 29 29 35 35 35 35 35 35 17 17 17 17 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 9 9 29 29 29 17 17 17 17 17 17 23 23 23 23 23 23 30 30 30 38 38 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 32 32 32 32 38 38 38 38 38 38 30 30 30 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 18 19 18 19 33 34 33 34 31 37 44 31 37 44 7 9 7 9 7 9 28 34 28 34 28 34 3 44 3 44 3 44 2 3 13 2 3 13 3 7 13 3 7 13 22 24 37 22 24 37 42 44 42 44 42 44 29 29 30 31 40 19 43 19 43 19 43 24 25 24 25 24 25 29 29 29 28 39 40 28 39 40 16 25 16 25 16 25 31 36 44 31 36 44 31 36 44 33 45 33 45 19 39 40 19 39 40 14 14 14 36 37 44 36 37 44 36 37 44 19 28 39 19 28 39 19 28 39 3 42 3 42 3 42 -42.5849 61.6838 -143.7257 -39.457 44.4007 -63.1241 151.8533 44.3285 -10.0603 95.2856 -129.9778 97.3538 -157.3002 -22.5637 -92.8912 162.0337 138.9759 33.9008 23.8892 -81.186 -129.3103 123.7247 -9.9219 -116.8869 94.7558 -12.2092 87.0443 -174.3329 -21.7303 76.8925 -134.4668 -35.8439 -133.3145 -19.0209 93.1049 -30.0131 84.2805 -163.5937 -74.8231 21.4595 149.2734 26.6937 122.9763 -109.2098 59.5587 -142.4103 -56.6869 164.8106 -37.1584 48.565 115.3069 11.1265 23.8135 -80.367 -99.4138 156.4058 -62.0702 38.8363 149.7118 12.1985 -90.953 104.9414 -158.3408 -133.8896 -37.1718 -25.3573 71.3605 -109.7062 143.4787 120.0787 13.2636 26.2652 -80.5499 -170.7717 64.212 -39.1144 133.8617 -78.8469 27.8177 34.3109 -178.3977 -71.7331 24.7993 128.2929 174.9177 -81.5887 -67.5955 35.8981 -39.5995 -142.6934 70.4595 -148.9613 107.9449 -38.9022 78.8591 -24.2348 -171.0819 -15.5811 90.4788 -124.5063 -18.4463 -125.3826 89.9001 -25.592 -16.2549 -160.9722 83.5356 -177.5439 -40.9333 64.4227 -142.3171 108.4504 -5.1971 58.8142 -50.4183 -164.0658 -44.476 -153.7086 92.644 175.419 57.8482 -66.7297 -31.5643 -149.1351 86.287 74.5039 -43.067 -167.6449 51.4736 -46.9256 169.8939 71.4948 -55.5258 -153.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1464.1930437949 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= 8.73D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00050 0.00071 0.00115 0.00200 0.00236 0.00285 0.00388 0.00421 0.00438 0.00480 0.00500 0.00548 0.00625 0.00653 0.00694 0.00719 0.00759 0.00828 0.00885 0.00976 0.01037 0.01115 0.01131 0.01241 0.01257 0.01360 0.01494 0.01606 0.01677 0.01736 0.01955 0.02046 0.02253 0.02434 0.02587 0.02689 0.02880 0.03077 0.03354 0.03400 0.03425 0.03610 0.03806 0.03898 0.03908 0.04040 0.04101 0.04143 0.04285 0.04386 0.04456 0.04632 0.04742 0.04855 0.04960 0.05047 0.05096 0.05226 0.05269 0.05348 0.05406 0.05468 0.05542 0.05608 0.05735 0.05819 0.05861 0.05914 0.06046 0.06089 0.06135 0.06215 0.06266 0.06328 0.06453 0.06472 0.06576 0.06672 0.06822 0.06864 0.06931 0.07093 0.07166 0.07353 0.07477 0.07600 0.07625 0.07818 0.08091 0.08205 0.08600 0.08905 0.09025 0.09185 0.09780 0.10585 0.11709 0.12098 0.38018 0.39443 0.40524 0.43125 0.43276 0.44113 0.45458 0.45938 0.47174 0.47974 0.48252 0.48393 0.49224 0.49628 0.50059 0.50245 0.50351 0.50577 0.51354 0.51456 0.52627 0.54318 0.54833 0.54954 0.55044 0.55082 0.55345 0.56304 0.56420 0.61269 -9.52367283e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 3.45270 1.85765 1.85678 1.84942 3.46100 1.86560 3.36718 1.82377 1.86569 3.41827 3.48760 1.84994 3.34516 1.83862 3.49840 3.64605 1.84476 3.33730 1.82339 1.82320 1.86544 3.49196 3.42567 3.33804 1.84783 1.84786 3.43956 3.49172 1.86649 1.82310 3.48458 3.44920 1.84642 1.83810 1.85152 1.85172 3.30852 3.40908 1.85539 1.86562 3.39249 3.32792 1.82484 1.86714 3.43253 1.85375 1.85132 3.38537 1.82411 1.86075 1.84841 1.85303 1.85779 1.48310 1.84366 1.85274 2.08431 2.14813 1.86995 1.67878 1.77461 1.69637 1.81426 1.89205 2.86828 1.80448 1.79271 1.71340 2.02430 1.45783 2.21804 1.68566 1.85953 2.13219 1.86164 2.21488 2.19374 1.75122 1.81499 1.55454 1.80687 1.69083 1.76875 1.86254 2.16590 1.61500 2.21697 2.05264 1.34240 1.76687 1.73842 1.82861 1.81219 1.87784 1.90906 2.74485 1.71277 1.41115 1.82208 1.71631 1.72737 2.91694 1.82344 1.78098 1.80686 1.71285 1.71306 1.92281 1.84441 2.27012 1.91531 1.85949 2.11548 1.64533 2.05828 1.87629 1.85012 1.69739 1.70162 1.81601 2.99332 2.95570 2.94330 3.04682 2.95222 2.92129 2.91007 2.95815 3.05068 3.01495 3.11214 3.10198 3.15458 3.08716 2.99986 2.93890 3.03495 3.07050 2.94788 2.91565 3.02675 3.21978 3.05278 3.01129 3.07226 3.01903 3.09064 3.26659 3.26432 3.13951 3.05545 3.08899 3.12988 3.21640 3.34509 3.09003 3.34866 3.22287 3.19217 3.14237 -1.00446 0.82667 -2.56840 -0.73728 0.61161 -1.25305 2.41614 0.55148 0.14456 1.89310 -1.98705 1.97499 -2.55964 -0.15661 -1.70872 2.72193 2.27277 0.42023 0.48604 -1.36650 -2.05344 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-0.00004 0.00015 0.00009 -0.00017 0.00013 0.00007 -0.00019 0.00028 0.00012 0.00013 0.00030 0.00014 0.00015 -0.00018 -0.00021 -0.00003 -0.00007 0.00007 0.00003 -0.00018 -0.00024 -0.00010 0.00048 0.00034 -0.00003 -0.00008 -0.00006 -0.00011 -0.00005 -0.00010 0.00015 0.00018 0.00022 0.00025 0.00023 0.00026 -0.00004 -0.00012 -0.00005 0.00011 0.00012 0.00017 -0.00006 -0.00005 0.00000 -0.00024 -0.00027 -0.00031 -0.00033 -0.00010 -0.00013 -0.00030 -0.00026 -0.00009 -0.00025 -0.00021 -0.00004 -0.00007 -0.00003 0.00014 0.00007 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00008 0.00007 0.00012 0.00054 -0.00004 0.00009 -0.00007 -0.00002 -0.00045 0.00014 0.00019 -0.00024 0.00004 0.00009 -0.00034 -0.00006 -0.00013 -0.00017 -0.00002 -0.00009 -0.00013 -0.00006 -0.00013 -0.00017 0.00026 0.00027 0.00010 0.00012 0.00014 0.00015 3.45289 1.85766 1.85679 1.84941 3.46100 1.86561 3.36721 1.82378 1.86571 3.41830 3.48753 1.84994 3.34515 1.83862 3.49824 3.64611 1.84474 3.33737 1.82340 1.82320 1.86546 3.49171 3.42573 3.33803 1.84784 1.84785 3.43970 3.49169 1.86647 1.82310 3.48474 3.44912 1.84641 1.83810 1.85151 1.85171 3.30840 3.40909 1.85540 1.86559 3.39243 3.32812 1.82484 1.86715 3.43252 1.85376 1.85133 3.38519 1.82411 1.86075 1.84840 1.85305 1.85779 1.48305 1.84363 1.85271 2.08437 2.14803 1.87001 1.67878 1.77463 1.69633 1.81428 1.89198 2.86834 1.80451 1.79267 1.71338 2.02444 1.45769 2.21808 1.68568 1.85952 2.13209 1.86167 2.21486 2.19377 1.75115 1.81500 1.55454 1.80690 1.69100 1.76868 1.86252 2.16612 1.61493 2.21675 2.05280 1.34248 1.76681 1.73844 1.82858 1.81220 1.87791 1.90908 2.74488 1.71277 1.41127 1.82203 1.71638 1.72749 2.91695 1.82344 1.78093 1.80694 1.71282 1.71299 1.92297 1.84437 2.26975 1.91568 1.85958 2.11542 1.64537 2.05827 1.87620 1.85013 1.69741 1.70156 1.81604 2.99334 2.95572 2.94337 3.04689 2.95220 2.92118 2.91017 2.95817 3.05052 3.01485 3.11207 3.10194 3.15450 3.08700 2.99986 2.93881 3.03504 3.07054 2.94776 2.91569 3.02672 3.21982 3.05277 3.01134 3.07230 3.01902 3.09061 3.26664 3.26440 3.13974 3.05541 3.08912 3.12994 3.21640 3.34503 3.08981 3.34873 3.22301 3.19217 3.14247 -1.00448 0.82671 -2.56839 -0.73721 0.61143 -1.25324 2.41596 0.55130 0.14453 1.89295 -1.98700 1.97494 -2.55982 -0.15659 -1.70863 2.72202 2.27279 0.42025 0.48602 -1.36652 -2.05343 2.24202 0.04500 -1.94273 1.78076 -0.20696 1.48778 -3.08797 -0.46331 1.24412 -2.34702 -0.63958 -2.42440 -0.40217 1.56092 -0.52136 1.50086 -2.81922 -1.14497 0.47981 2.65618 0.59916 2.22394 -1.88288 1.04247 -2.27539 -1.01688 2.86871 -0.44915 0.80936 1.94240 0.11700 0.49502 -1.33038 -1.69072 2.76707 -0.62945 1.16174 2.64796 -0.36034 -2.06823 1.96756 -2.54593 -2.20339 -0.43370 -0.39694 1.37276 -1.67489 2.75294 2.26460 0.40924 0.69650 -1.15885 2.89879 0.75407 -0.99857 2.34065 -1.45700 0.45165 0.63431 3.11984 -1.25470 -0.02975 1.74234 2.81506 -1.69603 -1.48576 0.28634 -0.71153 -2.42616 1.23836 -2.61657 1.95199 -0.66668 1.48007 -0.23456 -2.85322 0.06230 1.92351 -1.89789 -0.03668 -2.45758 1.35258 -0.71981 -0.48466 -2.95768 1.25311 2.90097 -0.37688 1.39575 -2.41938 1.99571 0.00325 0.79011 -1.07800 -3.07046 -0.98084 -2.84894 1.44179 3.04666 1.18831 -1.09134 -0.49363 -2.35198 1.65155 1.34315 -0.51520 -2.79485 0.88223 -0.81997 2.97292 1.27072 -0.94831 -2.65051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.000916 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.179364e-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 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 9 10 10 12 14 14 14 14 16 17 17 17 19 20 20 20 20 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 36 43 45 10 12 12 41 5 8 27 42 7 8 9 12 29 11 21 13 15 16 18 30 23 18 19 43 38 21 22 24 37 24 25 27 28 34 38 30 31 40 35 33 34 45 36 37 44 39 40 42 44 1.8271 0.983 0.9826 0.9787 1.8315 0.9872 1.7818 0.9651 0.9873 1.8089 1.8456 0.9789 1.7702 0.973 1.8513 1.9294 0.9762 1.766 0.9649 0.9648 0.9872 1.8479 1.8128 1.7664 0.9778 0.9778 1.8201 1.8477 0.9877 0.9647 1.844 1.8252 0.9771 0.9727 0.9798 0.9799 1.7508 1.804 0.9818 0.9872 1.7952 1.7611 0.9657 0.988 1.8164 0.981 0.9797 1.7915 0.9653 0.9847 0.9781 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 43 5 5 5 8 8 27 7 7 8 6 2 2 11 2 2 2 3 3 7 15 15 15 16 16 18 18 18 19 21 21 21 22 22 24 16 16 24 27 27 28 9 9 9 30 30 31 14 33 33 34 31 31 31 36 36 37 19 19 19 28 28 39 3 3 42 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 29 11 21 21 3 7 13 7 13 13 16 18 30 18 30 30 19 43 43 22 24 37 24 37 37 24 25 25 28 34 34 30 31 40 31 40 40 29 34 45 45 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 106.4437 84.9754 105.6339 106.1541 119.4223 123.0785 107.1404 96.1868 101.6779 97.1951 103.9497 108.4063 164.3401 103.3892 102.7145 98.1707 115.9841 83.5276 127.0845 96.5811 106.543 122.1655 106.6639 126.9034 125.6919 100.3378 103.9912 89.0683 103.5261 96.8777 101.342 106.7158 124.0969 92.5328 127.0231 117.6074 76.9141 101.2344 99.604 104.7716 103.8307 107.5923 109.3812 157.2685 98.1346 80.8529 104.3978 98.3376 98.971 167.1283 104.4755 102.0429 103.5255 98.1389 98.1514 110.1688 105.6768 130.0681 109.7391 106.5412 121.2082 94.2703 117.9305 107.5033 106.004 97.2536 97.4955 104.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 6 4 14 14 17 10 20 4 26 29 26 1 20 29 4 1 35 1 10 12 6 4 14 14 17 10 20 4 26 29 26 1 20 29 4 1 35 2 3 7 8 16 18 19 21 24 27 28 31 34 36 37 40 42 43 44 45 2 3 7 8 16 18 19 21 24 27 28 31 34 36 37 40 42 43 44 12 41 12 6 23 17 38 20 23 26 38 35 32 35 35 38 41 17 41 32 12 41 12 6 23 17 38 20 23 26 38 35 32 35 35 38 41 17 41 1 6 1 1 1 4 10 4 1 14 1 2 2 14 2 1 1 2 2 3 1 6 1 1 1 4 10 4 1 14 1 2 2 14 2 1 1 2 2 -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 -2 171.5044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3492 168.6389 174.5701 169.1495 167.3777 166.7347 169.4893 174.791 172.7439 178.3124 177.7306 180.7442 176.881 171.8794 168.3865 173.8899 175.9266 168.9009 167.0547 173.4198 184.48 174.9112 172.5343 176.0277 172.9777 177.0806 187.1616 187.032 179.8806 175.0646 176.9862 179.329 184.286 191.6596 177.0454 191.8642 184.6571 182.898 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 36 36 45 45 36 36 43 43 43 43 43 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 8 8 8 9 9 9 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 7 8 6 6 6 15 15 16 16 30 30 15 15 18 18 30 30 15 16 18 18 18 18 43 43 43 21 21 22 22 37 37 21 21 21 22 22 22 24 24 24 27 27 28 28 27 27 27 34 34 34 9 31 40 9 9 9 30 30 30 40 40 40 9 9 9 30 30 30 31 31 31 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 29 29 29 35 35 35 35 35 17 17 17 17 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 9 9 29 29 29 17 17 17 17 17 17 23 23 23 23 23 23 30 30 30 38 38 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 32 32 32 32 38 38 38 38 38 38 30 30 30 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 18 19 18 19 33 34 33 34 31 37 44 31 37 44 7 9 7 9 7 9 28 34 28 34 28 34 3 44 3 44 3 44 2 3 13 2 3 13 3 7 13 3 7 13 22 24 37 22 24 37 42 44 42 44 42 44 29 29 30 31 40 19 43 19 43 19 43 24 25 24 25 24 25 29 29 29 28 39 40 28 39 40 16 25 16 25 16 25 31 36 44 31 36 44 31 36 44 33 45 33 45 19 39 40 19 39 40 14 14 14 36 37 44 36 37 44 36 37 44 19 28 39 19 28 39 19 28 39 3 42 3 42 3 -57.5514 47.3644 -147.1586 -42.2428 35.0428 -71.7943 138.4348 31.5977 8.2825 108.4668 -113.8494 113.1588 -146.6568 -8.9731 -97.9024 155.955 130.22 24.0774 27.8479 -78.2947 -117.6533 128.4588 2.5719 -111.316 102.0239 -11.864 85.2493 -176.9183 -26.545 71.2874 -134.4698 -36.6374 -138.9036 -23.0464 89.4323 -29.8634 85.9938 -161.5274 -65.6103 27.4861 152.1977 34.3219 127.4183 -107.8701 59.7131 -130.3769 -58.27 164.3477 -25.7423 46.3646 111.3013 6.7156 28.3646 -76.2211 -96.8749 158.5393 -36.0548 66.5763 151.7225 -20.673 -118.5203 112.735 -145.8661 -126.2417 -24.8428 -22.7402 78.6586 -95.973 157.7214 129.7392 23.4336 39.8934 -66.4122 166.0904 43.2118 -57.211 134.1031 -83.4864 25.8676 36.3463 178.7568 -71.8892 -1.6909 99.8443 161.3085 -97.1563 -85.1219 16.4133 -40.7506 -138.9936 70.958 -149.904 111.853 -38.1954 84.8056 -13.4374 -163.4858 3.5656 110.2077 -108.7425 -2.1004 -140.8095 77.4978 -41.2443 -27.7738 -169.4666 71.7914 166.182 -21.591 79.9654 -138.616 114.3468 0.212 45.2614 -61.7758 -175.9107 -56.2003 -163.2375 82.6277 174.5645 68.0925 -62.5197 -28.2815 -134.7535 94.6343 76.9605 -29.5115 -160.1236 50.5335 -46.996 170.33 72.8005 -54.3423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0501476433 PCM SMD-Coulomb. 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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:2.3396,1.2,1.5261;-1.5805,-3.0018,-.5163;-2.9959,-1.544,.8195;-3.2484,1.6711,-.1536;-4.1284,2.0153,-.3499;-2.5881,-.3282,-1.9215;-2.8399,-1.0542,-1.3151;-3.046,1.0142,-.8623;-1.6169,-.3761,-1.9543;-.7069,-3.253,-.8789;-.3756,-2.4209,-1.2672;-3.113,-2.2128,.1028;-3.9639,-2.6392,.2612;2.997,-.9992,-1.5862;3.5278,-1.566,-2.1589;3.1632,-1.2976,-.66;3.0482,1.7673,-1.1222;3.1569,.83,-1.379;2.1868,2.0134,-1.5141;.8988,-3.0891,1.3337;.3168,-3.2837,.5598;.6215,-3.6792,2.0448;3.2508,-1.5629,1.0842;2.4792,-2.145,1.2272;2.9625,-.6878,1.3961;-1.0175,3.3328,-.0547;-1.847,2.8115,-.0676;-.4887,2.9498,-.7854;.248,-.6021,-1.5138;1.1967,-.803,-1.667;.1735,-.5005,-.5347;.2462,2.8493,2.3265;-.2983,2.1868,2.7704;-.217,3.016,1.4698;.0761,-.4293,1.2223;.8722,.1208,1.3833;.348,-1.3508,1.4139;.4309,2.0986,-2.0831;.2118,2.3026,-3.0007;.2716,1.133,-1.9742;-2.593,-.1616,1.869;-2.9012,.5448,1.2666;2.5799,1.4655,.6106;-1.6215,-.1798,1.7372;1.7026,1.8789,1.8402; 0.3096704 0.2762413 0.2148640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -1.32691208e+00 -3.42245842e+00 -1.24218943e+00 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 -0.002008850 0.000170265 0.002335462 0.002983120 0.000440026 0.000675409 0.000660002 -0.000265357 0.001142422 -0.001206547 -0.001475277 0.002220511 0.003116239 0.000250375 -0.000357184 0.002357551 -0.000295595 -0.001947052 -0.000794227 0.002607692 0.001999077 -0.000469851 0.000792053 -0.001039432 -0.004350627 -0.002369198 -0.000098177 -0.002104840 0.002229189 -0.000399791 0.000109781 -0.003996117 -0.002731498 -0.001348298 -0.000106215 -0.002341863 0.001214510 0.002507998 0.000541673 0.002404961 -0.001548563 -0.000565736 -0.002211733 0.000514978 -0.002397735 -0.001081836 0.000414338 0.000893215 -0.001399727 -0.002244512 0.001896913 -0.001793739 0.003032170 -0.001040029 0.003407492 0.000047351 -0.001832882 -0.001056959 -0.001814895 0.000205073 0.000496753 0.000773990 -0.000233885 -0.000448452 0.001663952 0.002072319 -0.002382071 -0.000183548 -0.000957203 0.001858473 0.002994017 0.000897125 0.000750822 -0.003219769 0.002027822 0.001636641 -0.003042760 0.000944229 0.001589001 0.003304361 0.000140149 -0.002618620 0.000078472 -0.002291173 0.002011869 0.002339908 -0.001720859 -0.000692568 -0.000360625 0.000013773 0.000011863 0.000366179 0.000946669 -0.001588033 -0.002506234 0.000853615 0.001235852 0.001962121 0.002920793 0.001132117 0.000190978 -0.001744453 0.001801612 0.000218879 0.000479218 -0.000227264 0.000375430 0.000323097 -0.001402700 0.001122584 0.000401583 0.000208140 -0.002901546 0.001531600 0.000508658 -0.000709756 -0.002733662 -0.000884352 0.002896554 0.000206941 0.001008833 0.001163703 0.002622554 0.002006237 -0.001610038 -0.001882600 -0.001248818 -0.000973596 -0.001746708 -0.002827844 -0.001632880 -0.000267776 0.001637428 -0.001201079 0.000038456 0.004350627 0.001718750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22850441700 -1147.22866683203 -0.000162415030 -1147.22866726683 -0.000000434800 -1147.22866847970 -0.000001212871 -1147.22866852760 -0.000000047896 -1147.22866852962 -0.000000002025 -1147.22866853028 -0.000000000658 -1147.22866853 7 1.143302241396e+03 -5.667223051588e+03 1.897983613570e+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) PT180467.500S Thu Jul 18 20:44:59 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 -0.829899 0.392532 0.401614 -0.753316 0.332891 -0.703126 0.371106 0.408623 0.344411 -0.696697 0.319945 -0.769711 0.349492 -0.785474 0.347445 0.423141 -0.720504 0.365500 0.358952 -0.812029 0.437364 0.341863 -0.676415 0.407979 0.300962 -0.783578 0.395287 0.391174 -0.825351 0.414137 0.428770 -0.729856 0.295714 0.422622 -0.879362 0.450918 0.439414 -0.772988 0.334436 0.442098 -0.709395 0.365114 0.387880 0.351937 0.424378 -0.00000 -19.13106 -19.12974 -19.12963 -19.12937 -19.12933 -19.12347 -19.12262 -19.12149 -19.11980 -19.11954 -19.11785 -19.11483 -19.11337 -19.11336 -19.11110 -1.03268 -1.02501 -1.02380 -1.01914 -1.01803 -1.01469 -1.01351 -1.00918 -1.00585 -1.00457 -1.00145 -0.99500 -0.99448 -0.99227 -0.98924 -0.54612 -0.54553 -0.54142 -0.53970 -0.53937 -0.53768 -0.53403 -0.53274 -0.52695 -0.52443 -0.52417 -0.52195 -0.52018 -0.51816 -0.51504 -0.44472 -0.44216 -0.43818 -0.42426 -0.41684 -0.41309 -0.40866 -0.39955 -0.39635 -0.39086 -0.38848 -0.38513 -0.38127 -0.37525 -0.36797 -0.33116 -0.33066 -0.32979 -0.32804 -0.32707 -0.32668 -0.32482 -0.32370 -0.32175 -0.32044 -0.31660 -0.31639 -0.31498 -0.31411 -0.31172 -0.00263 0.02831 0.03126 0.03774 0.05815 0.06211 0.07004 0.07750 0.08152 0.09389 0.10342 0.10699 0.11176 0.11328 0.11717 0.12156 0.12433 0.13602 0.14102 0.14706 0.14860 0.15172 0.15600 0.16053 0.16298 0.16416 0.16879 0.17665 0.17966 0.18295 0.18729 0.19280 0.19775 0.20073 0.20544 0.20840 0.21126 0.21635 0.22198 0.22411 0.22525 0.22837 0.23362 0.23727 0.24101 0.24751 0.24789 0.25250 0.25969 0.26223 0.26432 0.26690 0.26915 0.27190 0.27278 0.27450 0.27662 0.27836 0.28079 0.28228 0.28581 0.29018 0.29409 0.29492 0.29903 0.30128 0.30220 0.31050 0.31670 0.32281 0.34204 0.34908 0.35798 0.37015 0.37595 0.38496 0.41196 0.42777 0.43780 0.45596 0.47010 0.47158 0.47884 0.48276 0.49106 0.49281 0.50753 0.51430 0.51773 0.53370 0.53858 0.54415 0.54713 0.55086 0.55775 0.56015 0.56459 0.57123 0.57830 0.59683 0.60002 0.60193 0.60538 0.61439 0.62271 0.62384 0.62902 0.63740 0.65018 0.65407 0.65952 0.66639 0.67036 0.67837 0.68638 0.69179 0.70330 0.73256 0.73479 0.74839 0.92801 0.94013 0.96096 0.97029 0.97715 0.97776 0.98205 0.98992 0.99874 1.00136 1.00604 1.01906 1.02525 1.02889 1.03675 1.03845 1.04474 1.05068 1.05307 1.05769 1.06113 1.07058 1.07455 1.07756 1.07828 1.08251 1.08991 1.09490 1.10224 1.10415 1.10855 1.11144 1.11615 1.11999 1.12335 1.13368 1.14184 1.14675 1.15205 1.15661 1.16265 1.18429 1.19081 1.21181 1.23104 1.24379 1.25714 1.26135 1.27969 1.28316 1.29021 1.30129 1.30340 1.30854 1.31395 1.31733 1.32615 1.33753 1.34378 1.35010 1.36138 1.37111 1.37429 1.38096 1.38342 1.39339 1.40485 1.41240 1.41473 1.43165 1.43235 1.43806 1.45527 1.46053 1.46513 1.47040 1.47790 1.48445 1.50105 1.50223 1.51612 1.52339 1.53078 1.53648 1.54822 1.55444 1.56561 1.57783 1.58019 1.59460 1.60754 1.61039 1.62054 1.64092 1.64922 1.65181 1.65790 1.68991 1.69186 1.70172 1.70591 1.71092 1.71410 1.72935 1.73849 1.74989 1.75307 1.75594 1.76249 1.77156 1.77766 1.79056 1.80421 1.81430 1.82641 1.83106 1.84013 1.85734 1.86319 1.88103 2.03906 2.04290 2.04422 2.05407 2.05905 2.06900 2.16509 2.17692 2.20878 2.23379 2.25511 2.26353 2.28454 2.30505 2.31606 2.33095 2.33762 2.35740 2.36557 2.36823 2.37309 2.39026 2.39717 2.42501 2.43408 2.43698 2.45243 2.48085 2.49595 2.51529 2.54445 2.55223 2.56087 2.58381 2.59403 2.61251 2.66749 2.67898 2.68794 2.70003 2.71159 2.72927 2.73626 2.74212 2.74689 2.75188 2.76060 2.77637 2.78275 2.78907 2.79990 2.80181 2.81557 2.82535 2.84248 2.86256 2.86815 2.89702 2.93158 2.97333 3.06868 3.07646 3.07955 3.08350 3.08681 3.09460 3.09845 3.10588 3.10666 3.10847 3.11651 3.11988 3.12399 3.12624 3.13512 3.14154 3.14186 3.15282 3.15751 3.15875 3.16418 3.16869 3.17215 3.17798 3.18168 3.18708 3.20361 3.21618 3.22230 3.22625 3.29312 3.29936 3.31146 3.31826 3.32512 3.32688 3.33184 3.33703 3.34899 3.35127 3.35638 3.36923 3.37471 3.39384 3.40490 3.70571 3.70781 3.71114 3.71494 3.72007 3.72671 3.73482 3.73930 3.74470 3.74861 3.74923 3.75825 3.76994 3.80933 3.84718 3.90611 3.91463 3.92284 3.92752 3.93426 3.93464 3.94297 3.94428 3.94913 3.95447 3.96695 3.96841 3.99309 4.02811 4.04740 5.01730 5.01940 5.02334 5.03190 5.03330 5.03644 5.04672 5.05171 5.05259 5.06157 5.07593 5.08389 5.09073 5.18879 5.22997 5.36605 5.38294 5.40606 5.40785 5.42601 5.43386 5.44480 5.45589 5.46577 5.47591 5.48871 5.49894 5.53000 5.58448 5.59006 5.65540 5.66006 5.67016 5.67469 5.67542 5.68763 5.69654 5.70114 5.72146 5.72523 5.74701 5.75681 5.78647 5.80539 5.81985 49.88716 49.89826 49.90211 49.91326 49.92054 49.92577 49.92894 49.93271 49.94432 49.94709 49.95436 49.95532 49.97574 49.98146 50.00193 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 -0.835555 0.379165 0.383506 -0.749680 0.340619 -0.707500 0.364396 0.400164 0.353521 -0.735784 0.356152 -0.754445 0.358303 -0.774530 0.359678 0.403430 -0.725165 0.359162 0.361052 -0.785765 0.419720 0.346467 -0.707222 0.392234 0.347042 -0.778836 0.387162 0.391205 -0.843868 0.455233 0.413642 -0.724121 0.299298 0.419150 -0.784054 0.393467 0.399873 -0.736587 0.337423 0.394825 -0.719915 0.371488 0.398627 0.354271 0.422751 -0.00000 -2.42171929e+00 -2.75069162e+00 -1.53944014e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1554 -6.9916 -3.9129 10.1035 -105.2883 -124.1533 -103.8143 -9.8192 -12.0037 -19.0861 5.7970 -13.0680 7.2710 -9.8192 -12.0037 -19.0861 -189.7706 -111.0070 -44.3361 -45.9633 -44.3782 -46.5863 32.2431 -15.1149 1.3799 30.3199 -2752.7804 -3001.7876 -1296.6855 -108.2071 -152.5319 14.9267 -324.9185 -84.8697 -170.7440 -851.8116 -855.8673 -632.1552 77.4298 -59.4002 -92.6869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2286685 5.363E-9 2.558E-5 7.2667693,-13.8298793,6.56311,2.7834339,0.9190769,15.9131752 C01 [X(H30O15)] 0.712185 3.6381915 -1.4343151 -0.000023198 0.000004767 -0.000000896 0.000009917 0.000041378 -0.000025808 0.000014277 0.000018222 -0.000017745 -0.000040099 -0.000071087 -0.000039362 0.000004004 0.000035937 0.000029967 -0.000013222 -0.000040033 0.000000939 0.000003174 -0.000011938 -0.000024238 0.000017884 0.000004196 -0.000006265 0.000009792 0.000053173 0.000013324 0.000007137 -0.000010040 0.000013664 0.000005800 0.000009230 -0.000008749 -0.000011404 -0.000074018 0.000013951 -0.000023906 0.000020186 -0.000022537 -0.000026531 0.000026443 0.000027062 0.000014191 0.000028495 -0.000006737 0.000003955 -0.000009663 0.000004247 -0.000000523 -0.000001581 0.000013785 -0.000001676 0.000006857 0.000022402 0.000015970 -0.000002838 0.000013179 0.000056349 -0.000042747 -0.000014298 0.000013026 0.000023925 -0.000010393 -0.000042251 0.000028434 -0.000024383 0.000008232 -0.000043380 0.000029957 0.000016879 0.000024903 -0.000006696 -0.000021197 0.000034862 -0.000011544 -0.000023175 -0.000028120 -0.000017098 -0.000004377 0.000019602 0.000041658 -0.000003171 -0.000026320 -0.000003876 0.000020094 -0.000005630 0.000022933 0.000024115 -0.000076123 -0.000038685 -0.000009770 0.000008667 -0.000040899 0.000007505 0.000007514 0.000039237 -0.000005138 -0.000003088 -0.000004447 -0.000012928 0.000010952 -0.000009708 -0.000024061 0.000082797 0.000013830 0.000034341 -0.000001375 0.000026771 -0.000048619 -0.000016743 -0.000022610 0.000035099 0.000010232 0.000010789 -0.000001113 -0.000008262 0.000007086 -0.000050443 -0.000008247 -0.000006935 0.000049807 -0.000034119 0.000017616 0.000009749 0.000009102 0.000010868 -0.000011965 -0.000003253 -0.000002099 -0.000010983 -0.000008172 -0.000025704 0.000028453 0.000016901 0.000018450 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3915,-2.2551,1.5071;-.098,3.3984,-.3792;1.902,2.7668,.8514;3.645,.1223,-.2958;4.5723,.2586,-.5261;2.0229,1.6107,-1.9426;1.9149,2.3439,-1.3031;3.1194,.6232,-.9648;1.1504,1.1801,-1.9553;-.9978,3.2051,-.7121;-.8986,2.3324,-1.1381;1.6491,3.4342,.1693;2.1911,4.2151,.3348;-3.1644,-.5403,-1.4713;-3.9271,-.2832,-2.0033;-3.4159,-.396,-.5277;-1.8446,-2.9957,-1.1544;-2.4059,-2.2215,-1.359;-.9894,-2.7755,-1.5744;-2.2273,2.1957,1.5174;-1.8462,2.6784,.7445;-2.2425,2.8189,2.2537;-3.5486,-.273,1.2294;-3.1521,.6056,1.3892;-2.8585,-.9074,1.4891;2.5098,-2.4187,-.2453;2.9798,-1.5591,-.2454;1.8316,-2.315,-.9449;-.5687,.4512,-1.4699;-1.5009,.1695,-1.595;-.4136,.362,-.499;1.271,-2.703,2.1807;1.4427,-1.8763,2.6494;1.7207,-2.5902,1.3081;-.2207,.2812,1.2496;-.6413,-.5929,1.3955;-.898,.9452,1.4949;.5609,-1.9721,-2.1786;.8131,-2.0087,-3.1097;.235,-1.0563,-2.0214;2.2662,1.3249,1.8329;2.8535,.8819,1.1883;-1.5103,-2.5694,.5833;1.4039,.872,1.7198;-.4923,-2.5485,1.7731; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF38 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3915,-2.2551,1.5071;-.098,3.3984,-.3792;1.902,2.7668,.8514;3.645,.1223,-.2958;4.5723,.2586,-.5261;2.0229,1.6107,-1.9426;1.9149,2.3439,-1.3031;3.1194,.6232,-.9648;1.1504,1.1801,-1.9553;-.9978,3.2051,-.7121;-.8986,2.3324,-1.1381;1.6491,3.4342,.1693;2.1911,4.2151,.3348;-3.1644,-.5403,-1.4713;-3.9271,-.2832,-2.0033;-3.4159,-.396,-.5277;-1.8446,-2.9957,-1.1544;-2.4059,-2.2215,-1.359;-.9894,-2.7755,-1.5744;-2.2273,2.1957,1.5174;-1.8462,2.6784,.7445;-2.2425,2.8189,2.2537;-3.5486,-.273,1.2294;-3.1521,.6056,1.3892;-2.8585,-.9074,1.4891;2.5098,-2.4188,-.2453;2.9798,-1.5591,-.2454;1.8316,-2.315,-.9449;-.5687,.4512,-1.4699;-1.5009,.1695,-1.595;-.4136,.362,-.499;1.271,-2.703,2.1807;1.4427,-1.8763,2.6494;1.7207,-2.5902,1.3081;-.2207,.2812,1.2496;-.6413,-.5929,1.3955;-.898,.9452,1.4949;.5609,-1.9721,-2.1786;.8131,-2.0087,-3.1097;.235,-1.0563,-2.0214;2.2662,1.3249,1.8329;2.8535,.8819,1.1883;-1.5103,-2.5694,.5833;1.4039,.872,1.7198;-.4923,-2.5485,1.7731; Optimization 15-agua/ CONF38 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/CONF38/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 9 10 10 12 14 14 14 14 16 17 17 17 19 20 20 20 20 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 36 43 45 10 12 12 41 5 8 27 42 7 8 9 12 29 11 21 13 15 16 18 30 23 18 19 43 38 21 22 24 37 24 25 27 28 34 38 30 31 40 35 33 34 45 36 37 44 39 40 42 44 1.8271 0.983 0.9826 0.9787 1.8315 0.9872 1.7818 0.9651 0.9873 1.8089 1.8456 0.9789 1.7702 0.973 1.8513 1.9294 0.9762 1.766 0.9649 0.9648 0.9872 1.8479 1.8128 1.7664 0.9778 0.9778 1.8201 1.8477 0.9877 0.9647 1.844 1.8252 0.9771 0.9727 0.9798 0.9799 1.7508 1.804 0.9818 0.9872 1.7952 1.7611 0.9657 0.988 1.8164 0.981 0.9797 1.7915 0.9653 0.9847 0.9781 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 36 43 5 5 5 8 8 27 7 7 8 6 2 2 11 2 2 2 3 3 7 15 15 15 16 16 18 18 18 19 21 21 21 22 22 24 16 16 24 27 27 28 9 9 9 30 30 31 14 33 33 34 31 31 31 36 36 37 19 19 19 28 28 39 3 3 42 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 29 11 21 21 3 7 13 7 13 13 16 18 30 18 30 30 19 43 43 22 24 37 24 37 37 24 25 25 28 34 34 30 31 40 31 40 40 29 34 45 45 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 106.4437 84.9754 105.6339 106.1541 119.4223 123.0785 107.1404 96.1868 101.6779 97.1951 103.9497 108.4063 164.3401 103.3892 102.7145 98.1707 115.9841 83.5276 127.0845 96.5811 106.543 122.1655 106.6639 126.9034 125.6919 100.3378 103.9912 89.0683 103.5261 96.8777 101.342 106.7158 124.0969 92.5328 127.0231 117.6074 76.9141 101.2344 99.604 104.7716 103.8307 107.5923 109.3812 157.2685 98.1346 80.8529 104.3978 98.3376 98.971 167.1283 104.4755 102.0429 103.5255 98.1389 98.1514 110.1688 105.6768 130.0681 109.7391 106.5412 121.2082 94.2703 117.9305 107.5033 106.004 97.2536 97.4955 104.0495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 6 4 14 14 17 10 20 4 26 29 26 1 20 29 4 1 35 1 10 12 6 4 14 14 17 10 20 4 26 29 26 1 20 29 4 1 35 1 2 3 7 8 16 18 19 21 24 27 28 31 34 36 37 40 42 43 44 45 2 3 7 8 16 18 19 21 24 27 28 31 34 36 37 40 42 43 44 45 12 41 12 6 23 17 38 20 23 26 38 35 32 35 35 38 41 17 41 32 12 41 12 6 23 17 38 20 23 26 38 35 32 35 35 38 41 17 41 32 1 6 1 1 1 4 10 4 1 14 1 2 2 14 2 1 1 2 2 3 1 6 1 1 1 4 10 4 1 14 1 2 2 14 2 1 1 2 2 3 -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 -2 171.5044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3492 168.6389 174.5701 169.1495 167.3777 166.7347 169.4893 174.791 172.7439 178.3124 177.7306 180.7442 176.881 171.8794 168.3865 173.8899 175.9266 168.9009 167.0547 173.4198 184.48 174.9112 172.5343 176.0277 172.9777 177.0806 187.1616 187.032 179.8806 175.0646 176.9862 179.329 184.286 191.6596 177.0454 191.8642 184.6571 182.898 180.0445 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 36 36 45 45 36 36 43 43 43 43 43 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 8 8 8 9 9 9 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 7 8 6 6 6 15 15 16 16 30 30 15 15 18 18 30 30 15 16 18 18 18 18 43 43 43 21 21 22 22 37 37 21 21 21 22 22 22 24 24 24 27 27 28 28 27 27 27 34 34 34 9 31 40 9 9 9 30 30 30 40 40 40 9 9 9 30 30 30 31 31 31 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 29 29 29 35 35 35 35 35 35 17 17 17 17 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 9 9 29 29 29 17 17 17 17 17 17 23 23 23 23 23 23 30 30 30 38 38 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 32 32 32 32 38 38 38 38 38 38 30 30 30 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 18 19 18 19 33 34 33 34 31 37 44 31 37 44 7 9 7 9 7 9 28 34 28 34 28 34 3 44 3 44 3 44 2 3 13 2 3 13 3 7 13 3 7 13 22 24 37 22 24 37 42 44 42 44 42 44 29 29 30 31 40 19 43 19 43 19 43 24 25 24 25 24 25 29 29 29 28 39 40 28 39 40 16 25 16 25 16 25 31 36 44 31 36 44 31 36 44 33 45 33 45 19 39 40 19 39 40 14 14 14 36 37 44 36 37 44 36 37 44 19 28 39 19 28 39 19 28 39 3 42 3 42 3 42 -57.5514 47.3644 -147.1586 -42.2428 35.0428 -71.7943 138.4348 31.5977 8.2825 108.4668 -113.8494 113.1588 -146.6568 -8.9731 -97.9024 155.955 130.22 24.0774 27.8479 -78.2947 -117.6533 128.4588 2.5719 -111.316 102.0239 -11.864 85.2493 -176.9183 -26.545 71.2874 -134.4698 -36.6374 -138.9036 -23.0464 89.4323 -29.8634 85.9938 -161.5274 -65.6103 27.4861 152.1977 34.3219 127.4183 -107.8701 59.7131 -130.3769 -58.27 164.3477 -25.7423 46.3646 111.3013 6.7156 28.3646 -76.2211 -96.8749 158.5393 -36.0548 66.5763 151.7225 -20.673 -118.5203 112.735 -145.8661 -126.2417 -24.8428 -22.7402 78.6586 -95.973 157.7214 129.7392 23.4336 39.8934 -66.4122 166.0904 43.2118 -57.211 134.1031 -83.4864 25.8676 36.3463 178.7568 -71.8892 -1.6909 99.8443 161.3085 -97.1563 -85.1219 16.4133 -40.7506 -138.9936 70.958 -149.904 111.853 -38.1954 84.8056 -13.4374 -163.4858 3.5656 110.2077 -108.7425 -2.1004 -140.8095 77.4978 -41.2443 -27.7738 -169.4666 71.7914 166.182 -21.591 79.9654 -138.616 114.3468 0.212 45.2614 -61.7758 -175.9107 -56.2003 -163.2375 82.6277 174.5645 68.0925 -62.5197 -28.2815 -134.7535 94.6343 76.9605 -29.5115 -160.1236 50.5335 -46.996 170.33 72.8005 -54.3423 -151.8718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00022 0.00056 0.00064 0.00077 0.00081 0.00092 0.00098 0.00128 0.00144 0.00151 0.00180 0.00202 0.00234 0.00250 0.00290 0.00294 0.00325 0.00345 0.00358 0.00373 0.00412 0.00435 0.00447 0.00482 0.00486 0.00514 0.00522 0.00533 0.00576 0.00603 0.00623 0.00652 0.00682 0.00707 0.00737 0.00755 0.00798 0.00812 0.00829 0.00846 0.00877 0.00884 0.00916 0.00930 0.00963 0.00971 0.00992 0.01009 0.01026 0.01068 0.01083 0.01095 0.01155 0.01193 0.01202 0.01237 0.01246 0.01271 0.01320 0.01348 0.01360 0.01394 0.01421 0.01509 0.01528 0.01551 0.01586 0.01622 0.01660 0.01707 0.01742 0.01759 0.01774 0.01806 0.01856 0.01877 0.01951 0.02156 0.02453 0.02685 0.03293 0.03509 0.03832 0.03871 0.03999 0.04085 0.04247 0.04335 0.04476 0.04627 0.04765 0.05268 0.05541 0.05614 0.05852 0.06170 0.06391 0.06569 0.32966 0.34304 0.35479 0.37385 0.38657 0.39046 0.41159 0.42042 0.42093 0.43236 0.43651 0.43888 0.44265 0.44664 0.45049 0.45672 0.45876 0.46136 0.46289 0.46549 0.46652 0.47310 0.48269 0.48623 0.52428 0.52689 0.52760 0.52771 0.52828 0.52838 Angle between quadratic step and forces= 57.67 degrees. 1 2 3 0.00604882 0.00002684 0.00000000 0.00002140 0.00000787 0.00000787 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 3.45270 1.85765 1.85678 1.84942 3.46100 1.86560 3.36718 1.82377 1.86569 3.41827 3.48760 1.84994 3.34516 1.83862 3.49840 3.64605 1.84476 3.33730 1.82339 1.82320 1.86544 3.49196 3.42567 3.33804 1.84783 1.84786 3.43956 3.49172 1.86649 1.82310 3.48458 3.44920 1.84642 1.83810 1.85152 1.85172 3.30852 3.40908 1.85539 1.86562 3.39249 3.32792 1.82484 1.86714 3.43253 1.85375 1.85132 3.38537 1.82411 1.86075 1.84841 1.85303 1.85779 1.48310 1.84366 1.85274 2.08431 2.14813 1.86995 1.67878 1.77461 1.69637 1.81426 1.89205 2.86828 1.80448 1.79271 1.71340 2.02430 1.45783 2.21804 1.68566 1.85953 2.13219 1.86164 2.21488 2.19374 1.75122 1.81499 1.55454 1.80687 1.69083 1.76875 1.86254 2.16590 1.61500 2.21697 2.05264 1.34240 1.76687 1.73842 1.82861 1.81219 1.87784 1.90906 2.74485 1.71277 1.41115 1.82208 1.71631 1.72737 2.91694 1.82344 1.78098 1.80686 1.71285 1.71306 1.92281 1.84441 2.27012 1.91531 1.85949 2.11548 1.64533 2.05828 1.87629 1.85012 1.69739 1.70162 1.81601 2.99332 2.95570 2.94330 3.04682 2.95222 2.92129 2.91007 2.95815 3.05068 3.01495 3.11214 3.10198 3.15458 3.08716 2.99986 2.93890 3.03495 3.07050 2.94788 2.91565 3.02675 3.21978 3.05278 3.01129 3.07226 3.01903 3.09064 3.26659 3.26432 3.13951 3.05545 3.08899 3.12988 3.21640 3.34509 3.09003 3.34866 3.22287 3.19217 3.14237 -1.00446 0.82667 -2.56840 -0.73728 0.61161 -1.25305 2.41614 0.55148 0.14456 1.89310 -1.98705 1.97499 -2.55964 -0.15661 -1.70872 2.72193 2.27277 0.42023 0.48604 -1.36650 -2.05344 2.24203 0.04489 -1.94283 1.78065 -0.20707 1.48788 -3.08781 -0.46330 1.24420 -2.34694 -0.63944 -2.42433 -0.40224 1.56089 -0.52121 1.50088 -2.81919 -1.14512 0.47972 2.65635 0.59903 2.22387 -1.88269 1.04219 -2.27551 -1.01700 2.86841 -0.44929 0.80921 1.94257 0.11721 0.49506 -1.33031 -1.69079 2.76703 -0.62928 1.16198 2.64806 -0.36081 -2.06857 1.96760 -2.54584 -2.20333 -0.43359 -0.39689 1.37285 -1.67504 2.75276 2.26438 0.40899 0.69627 -1.15911 2.89882 0.75419 -0.99852 2.34054 -1.45711 0.45148 0.63436 3.11989 -1.25470 -0.02951 1.74261 2.81536 -1.69570 -1.48566 0.28647 -0.71123 -2.42590 1.23845 -2.61632 1.95220 -0.66664 1.48014 -0.23453 -2.85336 0.06223 1.92349 -1.89791 -0.03666 -2.45759 1.35259 -0.71985 -0.48474 -2.95775 1.25300 2.90042 -0.37683 1.39566 -2.41931 1.99573 0.00370 0.78996 -1.07819 -3.07022 -0.98088 -2.84903 1.44212 3.04672 1.18844 -1.09117 -0.49361 -2.35189 1.65168 1.34321 -0.51507 -2.79468 0.88198 -0.82024 2.97282 1.27061 -0.94845 -2.65066 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00001 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.038655 0.006056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.346198e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1478.7466780101 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) -0.0519038189 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.098700 0.000000 6.041247 2.431727 0.000000 5.854005 4.974903 3.368569 0.000000 6.783772 5.629479 3.913892 0.965099 0.000000 6.205086 3.184063 3.026183 2.749278 3.214674 0.000000 6.323039 2.452987 2.195625 2.990545 3.466095 0.978945 0.000000 5.894340 4.289035 3.061903 0.987283 1.560877 1.770180 2.127430 0.000000 5.500061 2.993904 3.310559 3.177352 3.821075 0.972955 1.537595 2.273285 0.000000 5.907141 0.978671 3.323448 5.588599 6.304120 3.630547 3.094295 4.866308 3.203312 0.000000 5.318435 1.534025 3.462663 5.122323 5.882639 3.114971 2.818338 4.369814 2.488808 0.976203 0.000000 6.588087 1.831484 0.987233 3.894651 4.371796 2.815156 1.851273 3.368859 3.137395 2.799125 3.068175 0.000000 7.488209 2.533096 1.564648 4.388879 4.697305 3.463800 2.502031 3.930905 3.941884 3.504968 3.906396 0.964898 0.000000 3.867127 5.109709 6.480739 6.941808 7.835025 5.635281 5.843473 6.410609 4.670321 4.393060 3.673888 6.454252 7.386267 0.000000 4.758223 5.554660 7.171471 7.772799 8.643764 6.244372 6.443663 7.180003 5.284398 4.734636 4.094137 7.045045 7.945662 0.964795 0.000000 3.419785 5.042660 6.339177 7.083703 8.014950 5.967321 6.043661 6.628693 5.037234 4.341611 3.762156 6.388270 7.310579 0.987150 1.565729 0.000000 2.799493 6.673551 7.160033 6.371414 7.222297 6.066071 6.532030 6.146014 5.200881 6.273998 5.411474 7.436454 8.396418 2.805572 3.523484 3.101619 0.000000 3.040434 6.153889 6.951735 6.575482 7.452466 5.885594 6.286146 6.227058 4.957249 5.643594 4.802019 7.124964 8.088951 1.847866 2.546856 2.245830 0.977829 0.000000 3.150852 6.351449 6.705357 5.613395 6.421642 5.333703 5.892164 5.367063 4.513469 6.042531 5.127370 6.968673 7.913879 3.120483 3.876274 3.556045 0.977844 1.536099 0.000000 4.528657 3.094771 4.221480 6.486199 7.359508 5.511609 5.013462 6.100882 4.949751 2.738800 2.972482 4.286888 4.999878 4.158845 4.629205 3.508850 5.851094 5.274205 5.983683 0.000000 5.012801 2.199416 3.750759 6.145659 6.976131 4.830149 4.295380 5.639342 4.302748 1.766023 2.135848 3.622002 4.339236 4.124024 4.544439 3.678935 5.983409 5.361658 5.988053 0.987703 0.000000 5.198761 3.444870 4.375640 6.959481 7.792521 6.104287 5.491841 6.627913 5.649180 3.239483 3.680619 4.457327 5.028782 5.099940 5.530174 4.410029 6.751466 6.203514 6.893589 0.964742 1.566661 0.000000 2.942599 5.289056 6.252387 7.364149 8.325446 6.682176 6.565961 7.076696 5.859617 4.730088 4.406373 6.471702 7.340830 2.740983 3.254852 1.766415 3.999873 3.435439 4.546772 2.814852 3.441562 3.509242 0.000000 3.361164 4.500582 5.523066 7.019551 7.965881 6.236354 5.995431 6.698763 5.479795 3.976729 3.801032 5.704440 6.533799 3.081543 3.591662 2.178858 4.598783 4.012747 4.989212 1.843963 2.533330 2.544261 0.977086 0.000000 1.992168 5.445332 6.047237 6.822188 7.786999 6.476534 6.415069 6.640753 5.682733 5.022025 4.608704 6.396073 7.285017 2.998702 3.705184 2.153980 3.518048 3.169071 4.045734 3.166828 3.799679 3.853501 0.972679 1.544486 0.000000 4.279967 6.376368 5.334948 2.783558 3.391285 4.399367 4.914870 3.184787 4.209979 6.644498 5.915076 5.930366 6.666773 6.101524 7.006076 6.267825 4.485587 5.044130 3.760133 6.844031 6.777586 7.500822 6.594205 6.623908 5.840493 0.000000 4.760713 5.836725 4.591005 1.808873 2.432818 3.720706 4.181633 2.302041 3.711267 6.223882 5.566210 5.184110 5.856570 6.347619 7.240410 6.506752 5.115213 5.539373 4.359019 6.657322 6.498192 7.258411 6.815379 6.705123 6.125308 0.979781 0.000000 4.050218 6.056947 5.390360 3.106484 3.782881 4.055015 4.673430 3.208111 3.701470 6.207394 5.393517 5.858979 6.664006 5.327928 6.197664 5.602948 3.744568 4.258685 2.926877 6.548597 6.427637 7.292876 6.151744 6.230224 5.468341 0.979886 1.542455 0.000000 4.106511 3.177619 4.105445 4.386597 5.230473 2.878253 3.127093 3.726506 1.929407 2.888340 1.938524 4.062467 5.004033 2.778564 3.478836 3.116357 3.688953 3.245131 3.255725 3.836354 3.390534 4.719333 4.085354 3.856436 3.980484 4.383364 4.258274 3.699903 0.000000 3.938766 3.724537 4.930565 5.307624 6.167206 3.822954 4.059701 4.685109 2.860247 3.201194 2.291222 4.867560 5.807042 1.812786 2.501561 2.264058 3.214166 2.567462 2.989238 3.784134 3.447733 4.730869 3.516530 3.438327 3.537554 4.960575 4.988671 4.207325 0.981829 0.000000 3.439510 3.055097 3.601130 4.070727 4.986992 3.095078 3.161690 3.573077 2.288300 2.910320 2.127480 3.760196 4.724990 3.053952 3.876096 3.096677 3.708328 3.373969 3.366369 3.273776 2.994031 4.118030 3.635797 3.335315 3.397302 4.042703 3.907699 3.522255 0.987244 1.555853 0.000000 2.782725 6.756844 5.664244 4.444257 5.195779 6.014570 6.166272 4.937037 5.674477 6.958589 6.409165 6.469427 7.219013 6.139023 7.098030 5.884320 4.573363 5.126454 4.383539 6.056084 6.382760 6.545360 5.480767 5.580129 4.555856 2.738749 3.180324 3.199051 5.163377 5.494656 4.406030 0.000000 3.079109 6.274473 5.000206 4.185576 4.943270 5.795027 5.801334 4.703324 5.534454 6.563266 6.126997 5.864693 6.559189 6.323769 7.281478 5.990908 5.150498 5.567495 4.956160 5.597495 5.932195 5.981829 5.431369 5.372172 4.559104 3.132404 3.292879 3.641729 5.141133 5.555628 4.285790 0.965664 0.000000 3.136491 6.482149 5.379456 3.692364 4.428523 5.320361 5.585859 4.177167 5.019011 6.712465 6.089079 6.131469 6.890625 5.982587 6.941554 5.879563 4.351973 4.927230 3.960786 6.207688 6.387371 6.771928 5.756804 5.827858 4.881959 1.750795 2.249930 2.272465 4.712628 5.140343 4.066494 0.988049 1.544585 0.000000 2.805384 3.519263 3.292772 4.166194 5.111360 4.122072 3.915586 4.022001 3.599934 3.605759 3.219981 3.821537 4.704153 4.091920 4.963639 3.718466 4.376576 4.224155 4.231970 2.786329 2.940075 3.396428 3.373823 2.952653 2.903185 4.120701 3.983072 3.970900 2.746930 3.121435 1.761058 3.463774 3.062847 3.466590 0.000000 1.827088 4.401763 4.248754 4.663122 5.621308 4.805906 4.737250 4.603551 4.193067 4.358212 3.878509 4.792355 5.680189 3.819321 4.737524 3.381682 3.704471 3.654181 3.702039 3.210396 3.546410 3.865300 2.929540 2.782198 2.241362 3.994446 4.091290 3.815539 3.050515 3.203625 2.133720 2.954025 2.749991 3.094485 0.980964 0.000000 3.238149 3.189194 3.401816 4.952043 5.871936 4.559734 4.206875 4.721551 4.019375 3.160427 2.976130 3.799992 4.645523 4.017678 4.787705 3.497094 4.842027 4.521766 4.824162 1.825237 2.113382 2.427806 2.929201 2.282025 2.697382 5.094851 4.933287 4.902256 3.023635 3.242333 2.133153 4.299328 3.843479 4.403532 0.979678 1.562504 0.000000 4.180488 5.702146 5.782419 4.176506 4.878326 3.876763 4.607376 3.841203 3.214640 5.602148 4.662802 5.993702 6.874302 4.053161 4.798431 4.585249 2.807710 3.088000 1.847741 6.229367 5.997162 7.103365 5.602636 5.758526 5.126197 2.781304 3.123979 1.804005 2.766012 3.029593 3.036278 4.476842 4.908773 3.726206 4.176250 4.015188 4.912608 0.000000 5.122045 6.125527 6.299247 4.525320 5.093811 3.990639 4.839712 4.104421 3.408047 6.017605 5.065773 6.408970 7.245573 4.545397 5.164326 5.210709 3.443920 3.670408 2.488823 6.951990 6.625337 7.836281 6.392522 6.541966 5.986796 3.354363 3.619529 2.411953 3.263342 3.520453 3.733716 5.355331 5.794835 4.547393 5.031453 4.941257 5.731941 0.965279 0.000000 4.066075 4.759470 5.064402 3.999407 4.772559 3.211808 3.860042 3.501019 2.417478 4.625390 3.680884 5.192638 6.096396 3.482031 4.233274 3.999505 2.972787 2.961514 2.157467 5.400146 5.092138 6.279460 5.049445 5.085958 4.681390 3.191533 3.307768 2.300546 1.795227 2.167487 2.179501 4.630634 4.893584 3.955509 3.563193 3.557796 4.201702 0.984666 1.557381 0.000000 5.128551 3.844778 1.781834 2.806950 3.466973 3.794180 3.316080 3.007912 3.951780 4.545967 4.456233 2.756323 3.256242 6.624845 7.460557 6.389108 6.670130 6.677870 6.246817 4.587992 4.464130 4.768395 6.060513 5.483870 5.600421 4.288758 3.625744 4.599377 4.439464 5.222745 3.680519 4.163617 3.404838 3.987641 2.759391 3.510443 3.204790 5.465440 6.136260 4.965121 0.000000 5.287978 4.183501 2.138177 1.845559 2.506345 3.320273 3.037414 2.184845 3.587739 4.882799 4.647022 3.000558 3.503973 6.731390 7.584243 6.624463 6.526573 6.616722 5.981418 5.258276 5.050937 5.554882 6.505593 6.015370 5.993298 3.614881 2.833646 3.976791 4.354705 5.216872 3.713651 4.042321 3.425307 3.654160 3.132934 3.798921 3.764561 4.973691 5.566986 4.573402 0.978138 0.000000 0.983028 6.207756 6.339597 5.881774 6.798965 6.027977 6.279424 5.832935 5.251937 5.940219 5.231201 6.796756 7.732505 3.327878 4.214051 3.096682 1.820135 2.166863 2.229153 4.908489 5.261053 5.688604 3.137794 3.664154 2.323892 4.107371 4.676388 3.683497 3.771735 3.499539 3.311715 3.210197 3.670022 3.311333 3.198940 2.306824 3.682169 3.503506 4.398873 3.481337 5.566830 5.596452 0.000000 4.199829 3.611675 2.142970 3.106017 3.931772 3.787101 3.400803 3.195580 3.696676 4.138290 3.949906 3.004781 3.703263 5.748648 6.604198 5.467132 5.811426 5.793357 5.466628 3.870255 3.844129 4.167933 5.106741 4.575767 4.624706 3.989194 3.500792 4.176177 3.773890 4.463104 2.913103 3.607063 2.901555 3.500955 1.791460 2.536541 2.313999 4.898689 5.654283 4.368242 0.980581 1.544014 4.650543 0.000000 0.982564 6.336718 5.902066 5.341436 6.230245 6.118118 6.260456 5.531721 5.522864 6.287772 5.697689 6.553620 7.417258 4.658232 5.584860 4.298190 3.255561 3.684864 3.391749 5.058016 5.496533 5.665971 3.848964 4.143738 2.893599 3.619848 4.136280 3.583604 4.418230 4.443986 3.693196 1.816415 2.227961 2.261656 2.890526 1.997303 3.528143 4.130043 5.082949 4.141697 4.755689 4.827410 1.566004 3.911313 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:2.3396,1.2,1.5261;-1.5805,-3.0018,-.5163;-2.9959,-1.544,.8195;-3.2484,1.6711,-.1536;-4.1284,2.0153,-.3499;-2.5881,-.3282,-1.9215;-2.8399,-1.0542,-1.3151;-3.046,1.0142,-.8623;-1.6169,-.3761,-1.9543;-.7069,-3.253,-.8789;-.3756,-2.4209,-1.2672;-3.113,-2.2128,.1028;-3.9639,-2.6392,.2612;2.997,-.9992,-1.5862;3.5278,-1.566,-2.1589;3.1632,-1.2976,-.66;3.0482,1.7673,-1.1222;3.1569,.83,-1.379;2.1868,2.0134,-1.5141;.8988,-3.0891,1.3337;.3168,-3.2837,.5598;.6215,-3.6792,2.0448;3.2508,-1.5629,1.0842;2.4792,-2.145,1.2272;2.9625,-.6878,1.3961;-1.0175,3.3328,-.0547;-1.847,2.8115,-.0676;-.4887,2.9498,-.7854;.248,-.6021,-1.5138;1.1967,-.803,-1.667;.1735,-.5005,-.5347;.2462,2.8493,2.3265;-.2983,2.1868,2.7704;-.217,3.016,1.4698;.0761,-.4293,1.2223;.8722,.1208,1.3833;.348,-1.3508,1.4139;.4309,2.0986,-2.0831;.2118,2.3026,-3.0007;.2716,1.133,-1.9742;-2.593,-.1616,1.869;-2.9012,.5448,1.2666;2.5799,1.4655,.6106;-1.6215,-.1798,1.7372;1.7026,1.8789,1.8402; 0.3096704 0.2762413 0.2148640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 524 524 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22866853021 -1147.22866853 1 1.143302271728e+03 -5.667223056423e+03 1.897983588073e+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. 13726 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= 6.54D+01 1.35D+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= 1.97D+00 1.63D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D-02 1.42D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.00D-05 5.49D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.65D-08 1.71D-05. 70 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.07D-11 6.32D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.45D-14 1.69D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 8.41D-16 2.13D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 9.51D-16 1.99D-09. 2 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.07D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 757 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.307 -0.807 169.308 -1.243 -0.529 168.124 158.374 -0.574 156.818 -1.988 -1.052 155.699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19612.300S Thu Jul 18 21:06:18 2024 -19.13106 -19.12974 -19.12963 -19.12937 -19.12933 -19.12347 -19.12262 -19.12149 -19.11980 -19.11954 -19.11785 -19.11483 -19.11337 -19.11336 -19.11110 -1.03268 -1.02501 -1.02380 -1.01914 -1.01803 -1.01469 -1.01351 -1.00918 -1.00585 -1.00457 -1.00145 -0.99500 -0.99448 -0.99227 -0.98924 -0.54612 -0.54553 -0.54142 -0.53970 -0.53937 -0.53768 -0.53403 -0.53274 -0.52695 -0.52443 -0.52417 -0.52195 -0.52018 -0.51816 -0.51504 -0.44472 -0.44216 -0.43818 -0.42426 -0.41684 -0.41309 -0.40866 -0.39955 -0.39635 -0.39086 -0.38848 -0.38513 -0.38127 -0.37525 -0.36797 -0.33116 -0.33066 -0.32979 -0.32804 -0.32707 -0.32668 -0.32482 -0.32370 -0.32175 -0.32044 -0.31660 -0.31639 -0.31498 -0.31411 -0.31172 -0.00263 0.02831 0.03126 0.03774 0.05815 0.06211 0.07004 0.07750 0.08152 0.09389 0.10342 0.10699 0.11176 0.11328 0.11717 0.12156 0.12433 0.13602 0.14102 0.14706 0.14860 0.15172 0.15600 0.16053 0.16298 0.16416 0.16879 0.17665 0.17966 0.18295 0.18729 0.19280 0.19775 0.20073 0.20544 0.20840 0.21126 0.21635 0.22198 0.22411 0.22525 0.22837 0.23362 0.23727 0.24101 0.24751 0.24789 0.25250 0.25969 0.26223 0.26432 0.26690 0.26915 0.27190 0.27278 0.27450 0.27662 0.27836 0.28079 0.28228 0.28581 0.29018 0.29409 0.29492 0.29903 0.30128 0.30220 0.31050 0.31670 0.32281 0.34204 0.34908 0.35798 0.37015 0.37595 0.38496 0.41196 0.42777 0.43780 0.45596 0.47010 0.47158 0.47884 0.48276 0.49106 0.49281 0.50753 0.51430 0.51773 0.53370 0.53858 0.54415 0.54713 0.55086 0.55775 0.56015 0.56459 0.57123 0.57830 0.59683 0.60002 0.60193 0.60538 0.61439 0.62271 0.62384 0.62902 0.63740 0.65018 0.65407 0.65952 0.66639 0.67036 0.67837 0.68638 0.69179 0.70330 0.73256 0.73479 0.74839 0.92801 0.94013 0.96096 0.97029 0.97715 0.97776 0.98205 0.98992 0.99874 1.00136 1.00604 1.01906 1.02525 1.02889 1.03675 1.03845 1.04474 1.05068 1.05307 1.05769 1.06113 1.07058 1.07455 1.07756 1.07828 1.08251 1.08991 1.09490 1.10224 1.10415 1.10855 1.11144 1.11615 1.11999 1.12335 1.13368 1.14184 1.14675 1.15205 1.15661 1.16265 1.18429 1.19081 1.21181 1.23104 1.24379 1.25714 1.26135 1.27969 1.28316 1.29021 1.30129 1.30340 1.30854 1.31395 1.31733 1.32615 1.33753 1.34378 1.35010 1.36138 1.37111 1.37429 1.38096 1.38342 1.39339 1.40485 1.41240 1.41473 1.43165 1.43235 1.43806 1.45527 1.46053 1.46513 1.47040 1.47790 1.48445 1.50105 1.50223 1.51612 1.52339 1.53078 1.53648 1.54822 1.55444 1.56561 1.57783 1.58019 1.59460 1.60754 1.61039 1.62054 1.64092 1.64922 1.65181 1.65790 1.68991 1.69186 1.70172 1.70591 1.71092 1.71410 1.72935 1.73849 1.74989 1.75307 1.75594 1.76249 1.77156 1.77766 1.79056 1.80421 1.81430 1.82641 1.83106 1.84013 1.85734 1.86319 1.88103 2.03906 2.04290 2.04422 2.05407 2.05905 2.06900 2.16509 2.17692 2.20878 2.23379 2.25511 2.26353 2.28454 2.30505 2.31606 2.33095 2.33762 2.35740 2.36557 2.36823 2.37309 2.39026 2.39717 2.42501 2.43408 2.43698 2.45243 2.48085 2.49595 2.51529 2.54445 2.55223 2.56087 2.58381 2.59403 2.61251 2.66749 2.67898 2.68794 2.70003 2.71159 2.72927 2.73626 2.74212 2.74689 2.75188 2.76060 2.77637 2.78275 2.78907 2.79990 2.80181 2.81557 2.82535 2.84248 2.86256 2.86815 2.89702 2.93158 2.97333 3.06868 3.07646 3.07955 3.08350 3.08681 3.09460 3.09845 3.10588 3.10666 3.10847 3.11651 3.11988 3.12399 3.12624 3.13512 3.14154 3.14186 3.15282 3.15751 3.15875 3.16418 3.16869 3.17215 3.17798 3.18168 3.18708 3.20361 3.21618 3.22230 3.22625 3.29312 3.29936 3.31146 3.31826 3.32512 3.32688 3.33184 3.33703 3.34899 3.35127 3.35638 3.36923 3.37471 3.39384 3.40490 3.70571 3.70781 3.71114 3.71494 3.72007 3.72671 3.73482 3.73930 3.74470 3.74861 3.74923 3.75825 3.76993 3.80933 3.84718 3.90611 3.91462 3.92284 3.92752 3.93426 3.93464 3.94297 3.94428 3.94913 3.95447 3.96695 3.96841 3.99308 4.02811 4.04740 5.01730 5.01940 5.02334 5.03190 5.03330 5.03644 5.04672 5.05171 5.05259 5.06157 5.07593 5.08389 5.09073 5.18879 5.22997 5.36605 5.38294 5.40606 5.40785 5.42601 5.43386 5.44480 5.45589 5.46577 5.47591 5.48871 5.49894 5.53000 5.58448 5.59006 5.65540 5.66006 5.67016 5.67469 5.67541 5.68763 5.69654 5.70114 5.72146 5.72523 5.74701 5.75681 5.78647 5.80539 5.81985 49.88716 49.89826 49.90211 49.91326 49.92054 49.92577 49.92894 49.93271 49.94432 49.94709 49.95436 49.95532 49.97574 49.98146 50.00193 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 -0.835555 0.379165 0.383506 -0.749680 0.340619 -0.707499 0.364395 0.400164 0.353521 -0.735784 0.356152 -0.754445 0.358303 -0.774530 0.359679 0.403430 -0.725165 0.359162 0.361052 -0.785765 0.419720 0.346467 -0.707223 0.392235 0.347042 -0.778836 0.387163 0.391206 -0.843867 0.455233 0.413642 -0.724121 0.299298 0.419149 -0.784055 0.393468 0.399874 -0.736587 0.337424 0.394825 -0.719915 0.371488 0.398627 0.354271 0.422751 -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 -0.014178 -0.008897 0.010417 -0.000468 -0.012636 -0.011421 -0.004951 -0.019579 0.032054 -0.000468 0.025008 -0.005674 0.009287 -0.004339 0.005844 -0.00000 -2.42171997e+00 -2.75069169e+00 -1.53944063e+00 1.70306604e+02 -8.07071208e-01 1.69308110e+02 -1.24280319e+00 -5.28594239e-01 1.68124054e+02 -6.2029 -0.0008 0.0005 0.0009 10.1635 11.6340 31.4529 33.7737 41.2729 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 30.9070 33.7273 41.2564 45.9642 48.6469 58.2168 61.4650 65.2011 65.4879 70.6426 75.0450 77.0257 78.2871 91.1758 100.0254 125.9368 132.7632 141.7553 149.2275 155.4812 172.7028 177.5493 184.2383 186.3928 194.1122 197.2547 201.6526 207.9398 212.5308 216.1623 219.0132 222.9417 227.4313 233.8821 235.6111 240.2745 242.3340 245.0600 257.2944 266.4098 272.4747 274.5964 278.1333 284.8896 290.1349 415.6395 421.9446 440.6084 443.7413 448.7494 462.3086 465.2490 490.9205 503.8885 514.4234 544.4203 554.9820 559.1141 573.8534 583.6619 595.7194 608.7721 614.6105 617.2840 631.5595 642.1149 657.1388 674.0037 683.7565 690.1608 694.9006 704.8551 713.2678 728.3778 743.3976 765.5327 798.1717 804.9379 808.1329 821.6280 832.6383 856.7041 898.6046 942.4180 1597.9425 1605.7972 1608.8615 1610.4187 1612.6233 1617.8573 1637.3235 1639.9824 1646.3344 1648.2011 1652.4103 1655.3672 1661.1820 1662.9838 1673.2345 3314.8495 3319.6390 3327.0588 3334.2265 3336.6601 3344.7607 3395.8927 3406.1827 3448.2673 3462.0736 3473.0181 3495.6222 3508.1936 3510.0824 3517.2174 3521.7794 3546.4837 3547.9583 3554.2479 3564.9053 3568.3225 3595.5326 3674.2394 3682.5370 3819.0772 3830.5699 3832.7634 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF38/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/ CONF38 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 1478.7466780101 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) -0.0519038189 PCM SMD-Coulomb. 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5.932195 5.981829 5.431369 5.372172 4.559104 3.132404 3.292879 3.641729 5.141133 5.555628 4.285790 0.965664 0.000000 3.136491 6.482149 5.379456 3.692364 4.428523 5.320361 5.585859 4.177167 5.019011 6.712465 6.089079 6.131469 6.890625 5.982587 6.941554 5.879563 4.351973 4.927230 3.960786 6.207688 6.387371 6.771928 5.756804 5.827858 4.881959 1.750795 2.249930 2.272465 4.712628 5.140343 4.066494 0.988049 1.544585 0.000000 2.805384 3.519263 3.292772 4.166194 5.111360 4.122072 3.915586 4.022001 3.599934 3.605759 3.219981 3.821537 4.704153 4.091920 4.963639 3.718466 4.376576 4.224155 4.231970 2.786329 2.940075 3.396428 3.373823 2.952653 2.903185 4.120701 3.983072 3.970900 2.746930 3.121435 1.761058 3.463774 3.062847 3.466590 0.000000 1.827088 4.401763 4.248754 4.663122 5.621308 4.805906 4.737250 4.603551 4.193067 4.358212 3.878509 4.792355 5.680189 3.819321 4.737524 3.381682 3.704471 3.654181 3.702039 3.210396 3.546410 3.865300 2.929540 2.782198 2.241362 3.994446 4.091290 3.815539 3.050515 3.203625 2.133720 2.954025 2.749991 3.094485 0.980964 0.000000 3.238149 3.189194 3.401816 4.952043 5.871936 4.559734 4.206875 4.721551 4.019375 3.160427 2.976130 3.799992 4.645523 4.017678 4.787705 3.497094 4.842027 4.521766 4.824162 1.825237 2.113382 2.427806 2.929201 2.282025 2.697382 5.094851 4.933287 4.902256 3.023635 3.242333 2.133153 4.299328 3.843479 4.403532 0.979678 1.562504 0.000000 4.180488 5.702146 5.782419 4.176506 4.878326 3.876763 4.607376 3.841203 3.214640 5.602148 4.662802 5.993702 6.874302 4.053161 4.798431 4.585249 2.807710 3.088000 1.847741 6.229367 5.997162 7.103365 5.602636 5.758526 5.126197 2.781304 3.123979 1.804005 2.766012 3.029593 3.036278 4.476842 4.908773 3.726206 4.176250 4.015188 4.912608 0.000000 5.122045 6.125527 6.299247 4.525320 5.093811 3.990639 4.839712 4.104421 3.408047 6.017605 5.065773 6.408970 7.245573 4.545397 5.164326 5.210709 3.443920 3.670408 2.488823 6.951990 6.625337 7.836281 6.392522 6.541966 5.986796 3.354363 3.619529 2.411953 3.263342 3.520453 3.733716 5.355331 5.794835 4.547393 5.031453 4.941257 5.731941 0.965279 0.000000 4.066075 4.759470 5.064402 3.999407 4.772559 3.211808 3.860042 3.501019 2.417478 4.625390 3.680884 5.192638 6.096396 3.482031 4.233274 3.999505 2.972787 2.961514 2.157467 5.400146 5.092138 6.279460 5.049445 5.085958 4.681390 3.191533 3.307768 2.300546 1.795227 2.167487 2.179501 4.630634 4.893584 3.955509 3.563193 3.557796 4.201702 0.984666 1.557381 0.000000 5.128551 3.844778 1.781834 2.806950 3.466973 3.794180 3.316080 3.007912 3.951780 4.545967 4.456233 2.756323 3.256242 6.624845 7.460557 6.389108 6.670130 6.677870 6.246817 4.587992 4.464130 4.768395 6.060513 5.483870 5.600421 4.288758 3.625744 4.599377 4.439464 5.222745 3.680519 4.163617 3.404838 3.987641 2.759391 3.510443 3.204790 5.465440 6.136260 4.965121 0.000000 5.287978 4.183501 2.138177 1.845559 2.506345 3.320273 3.037414 2.184845 3.587739 4.882799 4.647022 3.000558 3.503973 6.731390 7.584243 6.624463 6.526573 6.616722 5.981418 5.258276 5.050937 5.554882 6.505593 6.015370 5.993298 3.614881 2.833646 3.976791 4.354705 5.216872 3.713651 4.042321 3.425307 3.654160 3.132934 3.798921 3.764561 4.973691 5.566986 4.573402 0.978138 0.000000 0.983028 6.207756 6.339597 5.881774 6.798965 6.027977 6.279424 5.832935 5.251937 5.940219 5.231201 6.796756 7.732505 3.327878 4.214051 3.096682 1.820135 2.166863 2.229153 4.908489 5.261053 5.688604 3.137794 3.664154 2.323892 4.107371 4.676388 3.683497 3.771735 3.499539 3.311715 3.210197 3.670022 3.311333 3.198940 2.306824 3.682169 3.503506 4.398873 3.481337 5.566830 5.596452 0.000000 4.199829 3.611675 2.142970 3.106017 3.931772 3.787101 3.400803 3.195580 3.696676 4.138290 3.949906 3.004781 3.703263 5.748648 6.604198 5.467132 5.811426 5.793357 5.466628 3.870255 3.844129 4.167933 5.106741 4.575767 4.624706 3.989194 3.500792 4.176177 3.773890 4.463104 2.913103 3.607063 2.901555 3.500955 1.791460 2.536541 2.313999 4.898689 5.654283 4.368242 0.980581 1.544014 4.650543 0.000000 0.982564 6.336718 5.902066 5.341436 6.230245 6.118118 6.260456 5.531721 5.522864 6.287772 5.697689 6.553620 7.417258 4.658232 5.584860 4.298190 3.255561 3.684864 3.391749 5.058016 5.496533 5.665971 3.848964 4.143738 2.893599 3.619848 4.136280 3.583604 4.418230 4.443986 3.693196 1.816415 2.227961 2.261656 2.890526 1.997303 3.528143 4.130043 5.082949 4.141697 4.755689 4.827410 1.566004 3.911313 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:2.3396,1.2,1.5261;-1.5805,-3.0018,-.5163;-2.9959,-1.544,.8195;-3.2484,1.6711,-.1536;-4.1284,2.0153,-.3499;-2.5881,-.3282,-1.9215;-2.8399,-1.0542,-1.3151;-3.046,1.0142,-.8623;-1.6169,-.3761,-1.9543;-.7069,-3.253,-.8789;-.3756,-2.4209,-1.2672;-3.113,-2.2128,.1028;-3.9639,-2.6392,.2612;2.997,-.9992,-1.5862;3.5278,-1.566,-2.1589;3.1632,-1.2976,-.66;3.0482,1.7673,-1.1222;3.1569,.83,-1.379;2.1868,2.0134,-1.5141;.8988,-3.0891,1.3337;.3168,-3.2837,.5598;.6215,-3.6792,2.0448;3.2508,-1.5629,1.0842;2.4792,-2.145,1.2272;2.9625,-.6878,1.3961;-1.0175,3.3328,-.0547;-1.847,2.8115,-.0676;-.4887,2.9498,-.7854;.248,-.6021,-1.5138;1.1967,-.803,-1.667;.1735,-.5005,-.5347;.2462,2.8493,2.3265;-.2983,2.1868,2.7704;-.217,3.016,1.4698;.0761,-.4293,1.2223;.8722,.1208,1.3833;.348,-1.3508,1.4139;.4309,2.0986,-2.0831;.2118,2.3026,-3.0007;.2716,1.133,-1.9742;-2.593,-.1616,1.869;-2.9012,.5448,1.2666;2.5799,1.4655,.6106;-1.6215,-.1798,1.7372;1.7026,1.8789,1.8402; 0.3096704 0.2762413 0.2148640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22866853027 -1147.22866853 1 1.143302227603e+03 -5.667223043485e+03 1.897983619261e+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. PT249.800S Thu Jul 18 21:06:36 2024 -19.13106 -19.12974 -19.12963 -19.12937 -19.12933 -19.12347 -19.12262 -19.12149 -19.11980 -19.11954 -19.11785 -19.11483 -19.11337 -19.11336 -19.11110 -1.03268 -1.02501 -1.02380 -1.01914 -1.01803 -1.01469 -1.01351 -1.00918 -1.00585 -1.00457 -1.00145 -0.99500 -0.99448 -0.99227 -0.98924 -0.54612 -0.54553 -0.54142 -0.53970 -0.53937 -0.53768 -0.53403 -0.53274 -0.52695 -0.52443 -0.52417 -0.52195 -0.52018 -0.51816 -0.51504 -0.44472 -0.44216 -0.43818 -0.42426 -0.41684 -0.41309 -0.40866 -0.39955 -0.39635 -0.39086 -0.38848 -0.38513 -0.38127 -0.37525 -0.36797 -0.33116 -0.33066 -0.32979 -0.32805 -0.32707 -0.32668 -0.32482 -0.32370 -0.32175 -0.32044 -0.31660 -0.31639 -0.31498 -0.31411 -0.31172 -0.00263 0.02831 0.03126 0.03774 0.05815 0.06211 0.07004 0.07750 0.08152 0.09389 0.10342 0.10699 0.11176 0.11328 0.11717 0.12156 0.12433 0.13602 0.14102 0.14706 0.14860 0.15172 0.15600 0.16053 0.16298 0.16416 0.16879 0.17665 0.17966 0.18295 0.18729 0.19280 0.19775 0.20073 0.20544 0.20840 0.21126 0.21635 0.22198 0.22411 0.22525 0.22837 0.23362 0.23727 0.24101 0.24751 0.24789 0.25250 0.25969 0.26223 0.26432 0.26690 0.26915 0.27190 0.27278 0.27450 0.27662 0.27836 0.28079 0.28228 0.28581 0.29018 0.29409 0.29492 0.29903 0.30128 0.30220 0.31050 0.31670 0.32281 0.34204 0.34908 0.35798 0.37015 0.37595 0.38496 0.41196 0.42777 0.43780 0.45596 0.47010 0.47158 0.47884 0.48276 0.49106 0.49281 0.50753 0.51430 0.51773 0.53370 0.53858 0.54415 0.54713 0.55086 0.55775 0.56015 0.56459 0.57123 0.57830 0.59683 0.60002 0.60193 0.60538 0.61439 0.62271 0.62384 0.62902 0.63740 0.65018 0.65407 0.65952 0.66639 0.67036 0.67837 0.68638 0.69179 0.70330 0.73256 0.73479 0.74839 0.92801 0.94013 0.96096 0.97029 0.97715 0.97776 0.98205 0.98992 0.99874 1.00136 1.00604 1.01906 1.02525 1.02889 1.03675 1.03845 1.04474 1.05068 1.05307 1.05769 1.06113 1.07058 1.07455 1.07756 1.07828 1.08251 1.08991 1.09490 1.10224 1.10415 1.10855 1.11144 1.11615 1.11999 1.12335 1.13369 1.14184 1.14675 1.15205 1.15661 1.16265 1.18429 1.19081 1.21181 1.23104 1.24379 1.25714 1.26135 1.27969 1.28316 1.29021 1.30129 1.30340 1.30854 1.31395 1.31733 1.32615 1.33753 1.34378 1.35010 1.36138 1.37111 1.37429 1.38096 1.38342 1.39339 1.40485 1.41240 1.41473 1.43165 1.43235 1.43806 1.45527 1.46053 1.46513 1.47040 1.47790 1.48445 1.50105 1.50223 1.51612 1.52339 1.53078 1.53648 1.54822 1.55444 1.56561 1.57783 1.58019 1.59460 1.60754 1.61039 1.62054 1.64092 1.64922 1.65181 1.65790 1.68991 1.69186 1.70172 1.70591 1.71092 1.71410 1.72935 1.73849 1.74989 1.75307 1.75594 1.76249 1.77156 1.77766 1.79056 1.80421 1.81430 1.82641 1.83106 1.84013 1.85734 1.86319 1.88103 2.03906 2.04290 2.04422 2.05407 2.05905 2.06900 2.16509 2.17692 2.20878 2.23379 2.25511 2.26353 2.28454 2.30505 2.31606 2.33095 2.33762 2.35740 2.36557 2.36823 2.37309 2.39026 2.39717 2.42501 2.43408 2.43698 2.45243 2.48085 2.49595 2.51529 2.54445 2.55223 2.56087 2.58381 2.59403 2.61251 2.66749 2.67898 2.68794 2.70003 2.71159 2.72927 2.73626 2.74212 2.74689 2.75188 2.76060 2.77637 2.78275 2.78907 2.79990 2.80181 2.81557 2.82535 2.84248 2.86256 2.86815 2.89702 2.93158 2.97333 3.06868 3.07646 3.07955 3.08350 3.08681 3.09460 3.09845 3.10588 3.10666 3.10847 3.11651 3.11988 3.12399 3.12624 3.13512 3.14154 3.14186 3.15282 3.15751 3.15875 3.16418 3.16869 3.17215 3.17798 3.18168 3.18708 3.20361 3.21618 3.22230 3.22625 3.29312 3.29936 3.31146 3.31826 3.32512 3.32688 3.33184 3.33703 3.34899 3.35127 3.35638 3.36923 3.37471 3.39384 3.40490 3.70571 3.70781 3.71114 3.71494 3.72007 3.72671 3.73482 3.73930 3.74470 3.74861 3.74923 3.75825 3.76994 3.80933 3.84718 3.90611 3.91463 3.92284 3.92752 3.93426 3.93464 3.94297 3.94428 3.94913 3.95447 3.96695 3.96841 3.99309 4.02811 4.04740 5.01730 5.01940 5.02334 5.03190 5.03331 5.03645 5.04672 5.05171 5.05259 5.06157 5.07593 5.08389 5.09073 5.18879 5.22997 5.36605 5.38294 5.40606 5.40785 5.42601 5.43386 5.44480 5.45589 5.46577 5.47591 5.48871 5.49894 5.53000 5.58448 5.59006 5.65540 5.66006 5.67016 5.67469 5.67542 5.68763 5.69654 5.70114 5.72146 5.72523 5.74701 5.75681 5.78647 5.80539 5.81985 49.88716 49.89826 49.90211 49.91326 49.92054 49.92577 49.92894 49.93271 49.94432 49.94709 49.95436 49.95532 49.97574 49.98146 50.00193 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 -0.835555 0.379164 0.383506 -0.749680 0.340619 -0.707500 0.364396 0.400164 0.353521 -0.735784 0.356152 -0.754444 0.358303 -0.774529 0.359678 0.403430 -0.725165 0.359162 0.361052 -0.785765 0.419720 0.346467 -0.707221 0.392234 0.347041 -0.778836 0.387162 0.391205 -0.843868 0.455233 0.413643 -0.724121 0.299298 0.419150 -0.784053 0.393467 0.399873 -0.736586 0.337423 0.394824 -0.719915 0.371488 0.398627 0.354270 0.422751 -0.00000 -6.1554 -6.9916 -3.9129 10.1035 -105.2883 -124.1533 -103.8144 -9.8192 -12.0037 -19.0861 5.7970 -13.0680 7.2710 -9.8192 -12.0037 -19.0861 -189.7706 -111.0069 -44.3362 -45.9633 -44.3782 -46.5863 32.2431 -15.1148 1.3799 30.3199 -2752.7806 -3001.7877 -1296.6856 -108.2072 -152.5318 14.9267 -324.9185 -84.8697 -170.7439 -851.8116 -855.8673 -632.1553 77.4297 -59.4002 -92.6868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF38water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2286685 RMSD=6.875e-09 Dipole=0.7121846,3.6381915,-1.4343146 Quadrupole=7.2667738,-13.8298785,6.5631047,2.7834344,0.9190782,15.9131775 PG=C01 [X(H30O15)] 0 -1.3915141981 -2.2551325563 1.5070927874 0 -0.0979658841 3.3984234884 -0.3792207704 0 1.9020085063 2.7667619683 0.851390106 0 3.6450065797 0.1223183847 -0.2958381839 0 4.5722698987 0.2586213222 -0.5261012068 0 2.022860455 1.610672042 -1.9426455069 0 1.914898846 2.3439209112 -1.3030957256 0 3.1193628857 0.6232283182 -0.9648040587 0 1.1504492868 1.1801149895 -1.9553003074 0 -0.99777175 3.2051419553 -0.7120696713 0 -0.8985818266 2.3324283942 -1.1381022872 0 1.6490834868 3.434152731 0.1692998201 0 2.1911057293 4.215088452 0.3347696346 0 -3.1643915725 -0.5402932567 -1.4713132465 0 -3.9270731931 -0.2832083798 -2.0033410487 0 -3.4159018407 -0.3960028146 -0.5277092611 0 -1.8446077247 -2.9956872799 -1.1543818216 0 -2.4058647718 -2.2215485718 -1.3589506159 0 -0.9894288685 -2.775540819 -1.5743627116 0 -2.2273127494 2.1957176933 1.5173512707 0 -1.8461859633 2.6784151133 0.7444982284 0 -2.2425183031 2.8188715981 2.253676295 0 -3.5486019328 -0.273022874 1.2294155045 0 -3.152132066 0.6055941265 1.3892285842 0 -2.8585271996 -0.9074371504 1.4890699846 0 2.509835012 -2.4187497662 -0.2452821695 0 2.9798329743 -1.5590558264 -0.2453884182 0 1.8316111358 -2.315015094 -0.9448740531 0 -0.5687490445 0.4511996391 -1.4698610798 0 -1.50094865 0.1695342581 -1.5949863326 0 -0.4135758126 0.3620332912 -0.4989745847 0 1.2710453633 -2.70302004 2.1806890083 0 1.4426814598 -1.8763407031 2.6493559128 0 1.7206752504 -2.5902007932 1.3081382331 0 -0.2206742143 0.2812074582 1.2496190612 0 -0.64131804 -0.5929044903 1.3954877195 0 -0.897989567 0.9451629262 1.4949271174 0 0.5608953137 -1.9721014452 -2.1786186864 0 0.8130823953 -2.0086827353 -3.1096546412 0 0.2349639585 -1.0563360629 -2.021422549 0 2.2662179073 1.3249320495 1.8329248998 0 2.8535312698 0.8818545872 1.1883320898 0 -1.5102768635 -2.5694268466 0.5832647128 0 1.4038967333 0.8720071987 1.7197844643 0 -0.4922855634 -2.5485227493 1.7730654895 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3915,-2.2551,1.5071;-.098,3.3984,-.3792;1.902,2.7668,.8514;3.645,.1223,-.2958;4.5723,.2586,-.5261;2.0229,1.6107,-1.9426;1.9149,2.3439,-1.3031;3.1194,.6232,-.9648;1.1504,1.1801,-1.9553;-.9978,3.2051,-.7121;-.8986,2.3324,-1.1381;1.6491,3.4342,.1693;2.1911,4.2151,.3348;-3.1644,-.5403,-1.4713;-3.9271,-.2832,-2.0033;-3.4159,-.396,-.5277;-1.8446,-2.9957,-1.1544;-2.4059,-2.2215,-1.359;-.9894,-2.7755,-1.5744;-2.2273,2.1957,1.5174;-1.8462,2.6784,.7445;-2.2425,2.8189,2.2537;-3.5486,-.273,1.2294;-3.1521,.6056,1.3892;-2.8585,-.9074,1.4891;2.5098,-2.4188,-.2453;2.9798,-1.5591,-.2454;1.8316,-2.315,-.9449;-.5687,.4512,-1.4699;-1.5009,.1695,-1.595;-.4136,.362,-.499;1.271,-2.703,2.1807;1.4427,-1.8763,2.6494;1.7207,-2.5902,1.3081;-.2207,.2812,1.2496;-.6413,-.5929,1.3955;-.898,.9452,1.4949;.5609,-1.9721,-2.1786;.8131,-2.0087,-3.1097;.235,-1.0563,-2.0214;2.2662,1.3249,1.8329;2.8535,.8819,1.1883;-1.5103,-2.5694,.5833;1.4039,.872,1.7198;-.4923,-2.5485,1.7731; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF38/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/ CONF38 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 1478.7466780101 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) -0.0519038189 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.098700 0.000000 6.041247 2.431727 0.000000 5.854005 4.974903 3.368569 0.000000 6.783772 5.629479 3.913892 0.965099 0.000000 6.205086 3.184063 3.026183 2.749278 3.214674 0.000000 6.323039 2.452987 2.195625 2.990545 3.466095 0.978945 0.000000 5.894340 4.289035 3.061903 0.987283 1.560877 1.770180 2.127430 0.000000 5.500061 2.993904 3.310559 3.177352 3.821075 0.972955 1.537595 2.273285 0.000000 5.907141 0.978671 3.323448 5.588599 6.304120 3.630547 3.094295 4.866308 3.203312 0.000000 5.318435 1.534025 3.462663 5.122323 5.882639 3.114971 2.818338 4.369814 2.488808 0.976203 0.000000 6.588087 1.831484 0.987233 3.894651 4.371796 2.815156 1.851273 3.368859 3.137395 2.799125 3.068175 0.000000 7.488209 2.533096 1.564648 4.388879 4.697305 3.463800 2.502031 3.930905 3.941884 3.504968 3.906396 0.964898 0.000000 3.867127 5.109709 6.480739 6.941808 7.835025 5.635281 5.843473 6.410609 4.670321 4.393060 3.673888 6.454252 7.386267 0.000000 4.758223 5.554660 7.171471 7.772799 8.643764 6.244372 6.443663 7.180003 5.284398 4.734636 4.094137 7.045045 7.945662 0.964795 0.000000 3.419785 5.042660 6.339177 7.083703 8.014950 5.967321 6.043661 6.628693 5.037234 4.341611 3.762156 6.388270 7.310579 0.987150 1.565729 0.000000 2.799493 6.673551 7.160033 6.371414 7.222297 6.066071 6.532030 6.146014 5.200881 6.273998 5.411474 7.436454 8.396418 2.805572 3.523484 3.101619 0.000000 3.040434 6.153889 6.951735 6.575482 7.452466 5.885594 6.286146 6.227058 4.957249 5.643594 4.802019 7.124964 8.088951 1.847866 2.546856 2.245830 0.977829 0.000000 3.150852 6.351449 6.705357 5.613395 6.421642 5.333703 5.892164 5.367063 4.513469 6.042531 5.127370 6.968673 7.913879 3.120483 3.876274 3.556045 0.977844 1.536099 0.000000 4.528657 3.094771 4.221480 6.486199 7.359508 5.511609 5.013462 6.100882 4.949751 2.738800 2.972482 4.286888 4.999878 4.158845 4.629205 3.508850 5.851094 5.274205 5.983683 0.000000 5.012801 2.199416 3.750759 6.145659 6.976131 4.830149 4.295380 5.639342 4.302748 1.766023 2.135848 3.622002 4.339236 4.124024 4.544439 3.678935 5.983409 5.361658 5.988053 0.987703 0.000000 5.198761 3.444870 4.375640 6.959481 7.792521 6.104287 5.491841 6.627913 5.649180 3.239483 3.680619 4.457327 5.028782 5.099940 5.530174 4.410029 6.751466 6.203514 6.893589 0.964742 1.566661 0.000000 2.942599 5.289056 6.252387 7.364149 8.325446 6.682176 6.565961 7.076696 5.859617 4.730088 4.406373 6.471702 7.340830 2.740983 3.254852 1.766415 3.999873 3.435439 4.546772 2.814852 3.441562 3.509242 0.000000 3.361164 4.500582 5.523066 7.019551 7.965881 6.236354 5.995431 6.698763 5.479795 3.976729 3.801032 5.704440 6.533799 3.081543 3.591662 2.178858 4.598783 4.012747 4.989212 1.843963 2.533330 2.544261 0.977086 0.000000 1.992168 5.445332 6.047237 6.822188 7.786999 6.476534 6.415069 6.640753 5.682733 5.022025 4.608704 6.396073 7.285017 2.998702 3.705184 2.153980 3.518048 3.169071 4.045734 3.166828 3.799679 3.853501 0.972679 1.544486 0.000000 4.279967 6.376368 5.334948 2.783558 3.391285 4.399367 4.914870 3.184787 4.209979 6.644498 5.915076 5.930366 6.666773 6.101524 7.006076 6.267825 4.485587 5.044130 3.760133 6.844031 6.777586 7.500822 6.594205 6.623908 5.840493 0.000000 4.760713 5.836725 4.591005 1.808873 2.432818 3.720706 4.181633 2.302041 3.711267 6.223882 5.566210 5.184110 5.856570 6.347619 7.240410 6.506752 5.115213 5.539373 4.359019 6.657322 6.498192 7.258411 6.815379 6.705123 6.125308 0.979781 0.000000 4.050218 6.056947 5.390360 3.106484 3.782881 4.055015 4.673430 3.208111 3.701470 6.207394 5.393517 5.858979 6.664006 5.327928 6.197664 5.602948 3.744568 4.258685 2.926877 6.548597 6.427637 7.292876 6.151744 6.230224 5.468341 0.979886 1.542455 0.000000 4.106511 3.177619 4.105445 4.386597 5.230473 2.878253 3.127093 3.726506 1.929407 2.888340 1.938524 4.062467 5.004033 2.778564 3.478836 3.116357 3.688953 3.245131 3.255725 3.836354 3.390534 4.719333 4.085354 3.856436 3.980484 4.383364 4.258274 3.699903 0.000000 3.938766 3.724537 4.930565 5.307624 6.167206 3.822954 4.059701 4.685109 2.860247 3.201194 2.291222 4.867560 5.807042 1.812786 2.501561 2.264058 3.214166 2.567462 2.989238 3.784134 3.447733 4.730869 3.516530 3.438327 3.537554 4.960575 4.988671 4.207325 0.981829 0.000000 3.439510 3.055097 3.601130 4.070727 4.986992 3.095078 3.161690 3.573077 2.288300 2.910320 2.127480 3.760196 4.724990 3.053952 3.876096 3.096677 3.708328 3.373969 3.366369 3.273776 2.994031 4.118030 3.635797 3.335315 3.397302 4.042703 3.907699 3.522255 0.987244 1.555853 0.000000 2.782725 6.756844 5.664244 4.444257 5.195779 6.014570 6.166272 4.937037 5.674477 6.958589 6.409165 6.469427 7.219013 6.139023 7.098030 5.884320 4.573363 5.126454 4.383539 6.056084 6.382760 6.545360 5.480767 5.580129 4.555856 2.738749 3.180324 3.199051 5.163377 5.494656 4.406030 0.000000 3.079109 6.274473 5.000206 4.185576 4.943270 5.795027 5.801334 4.703324 5.534454 6.563266 6.126997 5.864693 6.559189 6.323769 7.281478 5.990908 5.150498 5.567495 4.956160 5.597495 5.932195 5.981829 5.431369 5.372172 4.559104 3.132404 3.292879 3.641729 5.141133 5.555628 4.285790 0.965664 0.000000 3.136491 6.482149 5.379456 3.692364 4.428523 5.320361 5.585859 4.177167 5.019011 6.712465 6.089079 6.131469 6.890625 5.982587 6.941554 5.879563 4.351973 4.927230 3.960786 6.207688 6.387371 6.771928 5.756804 5.827858 4.881959 1.750795 2.249930 2.272465 4.712628 5.140343 4.066494 0.988049 1.544585 0.000000 2.805384 3.519263 3.292772 4.166194 5.111360 4.122072 3.915586 4.022001 3.599934 3.605759 3.219981 3.821537 4.704153 4.091920 4.963639 3.718466 4.376576 4.224155 4.231970 2.786329 2.940075 3.396428 3.373823 2.952653 2.903185 4.120701 3.983072 3.970900 2.746930 3.121435 1.761058 3.463774 3.062847 3.466590 0.000000 1.827088 4.401763 4.248754 4.663122 5.621308 4.805906 4.737250 4.603551 4.193067 4.358212 3.878509 4.792355 5.680189 3.819321 4.737524 3.381682 3.704471 3.654181 3.702039 3.210396 3.546410 3.865300 2.929540 2.782198 2.241362 3.994446 4.091290 3.815539 3.050515 3.203625 2.133720 2.954025 2.749991 3.094485 0.980964 0.000000 3.238149 3.189194 3.401816 4.952043 5.871936 4.559734 4.206875 4.721551 4.019375 3.160427 2.976130 3.799992 4.645523 4.017678 4.787705 3.497094 4.842027 4.521766 4.824162 1.825237 2.113382 2.427806 2.929201 2.282025 2.697382 5.094851 4.933287 4.902256 3.023635 3.242333 2.133153 4.299328 3.843479 4.403532 0.979678 1.562504 0.000000 4.180488 5.702146 5.782419 4.176506 4.878326 3.876763 4.607376 3.841203 3.214640 5.602148 4.662802 5.993702 6.874302 4.053161 4.798431 4.585249 2.807710 3.088000 1.847741 6.229367 5.997162 7.103365 5.602636 5.758526 5.126197 2.781304 3.123979 1.804005 2.766012 3.029593 3.036278 4.476842 4.908773 3.726206 4.176250 4.015188 4.912608 0.000000 5.122045 6.125527 6.299247 4.525320 5.093811 3.990639 4.839712 4.104421 3.408047 6.017605 5.065773 6.408970 7.245573 4.545397 5.164326 5.210709 3.443920 3.670408 2.488823 6.951990 6.625337 7.836281 6.392522 6.541966 5.986796 3.354363 3.619529 2.411953 3.263342 3.520453 3.733716 5.355331 5.794835 4.547393 5.031453 4.941257 5.731941 0.965279 0.000000 4.066075 4.759470 5.064402 3.999407 4.772559 3.211808 3.860042 3.501019 2.417478 4.625390 3.680884 5.192638 6.096396 3.482031 4.233274 3.999505 2.972787 2.961514 2.157467 5.400146 5.092138 6.279460 5.049445 5.085958 4.681390 3.191533 3.307768 2.300546 1.795227 2.167487 2.179501 4.630634 4.893584 3.955509 3.563193 3.557796 4.201702 0.984666 1.557381 0.000000 5.128551 3.844778 1.781834 2.806950 3.466973 3.794180 3.316080 3.007912 3.951780 4.545967 4.456233 2.756323 3.256242 6.624845 7.460557 6.389108 6.670130 6.677870 6.246817 4.587992 4.464130 4.768395 6.060513 5.483870 5.600421 4.288758 3.625744 4.599377 4.439464 5.222745 3.680519 4.163617 3.404838 3.987641 2.759391 3.510443 3.204790 5.465440 6.136260 4.965121 0.000000 5.287978 4.183501 2.138177 1.845559 2.506345 3.320273 3.037414 2.184845 3.587739 4.882799 4.647022 3.000558 3.503973 6.731390 7.584243 6.624463 6.526573 6.616722 5.981418 5.258276 5.050937 5.554882 6.505593 6.015370 5.993298 3.614881 2.833646 3.976791 4.354705 5.216872 3.713651 4.042321 3.425307 3.654160 3.132934 3.798921 3.764561 4.973691 5.566986 4.573402 0.978138 0.000000 0.983028 6.207756 6.339597 5.881774 6.798965 6.027977 6.279424 5.832935 5.251937 5.940219 5.231201 6.796756 7.732505 3.327878 4.214051 3.096682 1.820135 2.166863 2.229153 4.908489 5.261053 5.688604 3.137794 3.664154 2.323892 4.107371 4.676388 3.683497 3.771735 3.499539 3.311715 3.210197 3.670022 3.311333 3.198940 2.306824 3.682169 3.503506 4.398873 3.481337 5.566830 5.596452 0.000000 4.199829 3.611675 2.142970 3.106017 3.931772 3.787101 3.400803 3.195580 3.696676 4.138290 3.949906 3.004781 3.703263 5.748648 6.604198 5.467132 5.811426 5.793357 5.466628 3.870255 3.844129 4.167933 5.106741 4.575767 4.624706 3.989194 3.500792 4.176177 3.773890 4.463104 2.913103 3.607063 2.901555 3.500955 1.791460 2.536541 2.313999 4.898689 5.654283 4.368242 0.980581 1.544014 4.650543 0.000000 0.982564 6.336718 5.902066 5.341436 6.230245 6.118118 6.260456 5.531721 5.522864 6.287772 5.697689 6.553620 7.417258 4.658232 5.584860 4.298190 3.255561 3.684864 3.391749 5.058016 5.496533 5.665971 3.848964 4.143738 2.893599 3.619848 4.136280 3.583604 4.418230 4.443986 3.693196 1.816415 2.227961 2.261656 2.890526 1.997303 3.528143 4.130043 5.082949 4.141697 4.755689 4.827410 1.566004 3.911313 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:2.3396,1.2,1.5261;-1.5805,-3.0018,-.5163;-2.9959,-1.544,.8195;-3.2484,1.6711,-.1536;-4.1284,2.0153,-.3499;-2.5881,-.3282,-1.9215;-2.8399,-1.0542,-1.3151;-3.046,1.0142,-.8623;-1.6169,-.3761,-1.9543;-.7069,-3.253,-.8789;-.3756,-2.4209,-1.2672;-3.113,-2.2128,.1028;-3.9639,-2.6392,.2612;2.997,-.9992,-1.5862;3.5278,-1.566,-2.1589;3.1632,-1.2976,-.66;3.0482,1.7673,-1.1222;3.1569,.83,-1.379;2.1868,2.0134,-1.5141;.8988,-3.0891,1.3337;.3168,-3.2837,.5598;.6215,-3.6792,2.0448;3.2508,-1.5629,1.0842;2.4792,-2.145,1.2272;2.9625,-.6878,1.3961;-1.0175,3.3328,-.0547;-1.847,2.8115,-.0676;-.4887,2.9498,-.7854;.248,-.6021,-1.5138;1.1967,-.803,-1.667;.1735,-.5005,-.5347;.2462,2.8493,2.3265;-.2983,2.1868,2.7704;-.217,3.016,1.4698;.0761,-.4293,1.2223;.8722,.1208,1.3833;.348,-1.3508,1.4139;.4309,2.0986,-2.0831;.2118,2.3026,-3.0007;.2716,1.133,-1.9742;-2.593,-.1616,1.869;-2.9012,.5448,1.2666;2.5799,1.4655,.6106;-1.6215,-.1798,1.7372;1.7026,1.8789,1.8402; 0.3096704 0.2762413 0.2148640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22866853027 -1147.22866853 1 1.143302227603e+03 -5.667223043485e+03 1.897983619261e+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. PT17922.300S Thu Jul 18 21:26:36 2024 -19.13106 -19.12974 -19.12963 -19.12937 -19.12933 -19.12347 -19.12262 -19.12149 -19.11980 -19.11954 -19.11785 -19.11483 -19.11337 -19.11336 -19.11110 -1.03268 -1.02501 -1.02380 -1.01914 -1.01803 -1.01469 -1.01351 -1.00918 -1.00585 -1.00457 -1.00145 -0.99500 -0.99448 -0.99227 -0.98924 -0.54612 -0.54553 -0.54142 -0.53970 -0.53937 -0.53768 -0.53403 -0.53274 -0.52695 -0.52443 -0.52417 -0.52195 -0.52018 -0.51816 -0.51504 -0.44472 -0.44216 -0.43818 -0.42426 -0.41684 -0.41309 -0.40866 -0.39955 -0.39635 -0.39086 -0.38848 -0.38513 -0.38127 -0.37525 -0.36797 -0.33116 -0.33066 -0.32979 -0.32805 -0.32707 -0.32668 -0.32482 -0.32370 -0.32175 -0.32044 -0.31660 -0.31639 -0.31498 -0.31411 -0.31172 -0.00263 0.02831 0.03126 0.03774 0.05815 0.06211 0.07004 0.07750 0.08152 0.09389 0.10342 0.10699 0.11176 0.11328 0.11717 0.12156 0.12433 0.13602 0.14102 0.14706 0.14860 0.15172 0.15600 0.16053 0.16298 0.16416 0.16879 0.17665 0.17966 0.18295 0.18729 0.19280 0.19775 0.20073 0.20544 0.20840 0.21126 0.21635 0.22198 0.22411 0.22525 0.22837 0.23362 0.23727 0.24101 0.24751 0.24789 0.25250 0.25969 0.26223 0.26432 0.26690 0.26915 0.27190 0.27278 0.27450 0.27662 0.27836 0.28079 0.28228 0.28581 0.29018 0.29409 0.29492 0.29903 0.30128 0.30220 0.31050 0.31670 0.32281 0.34204 0.34908 0.35798 0.37015 0.37595 0.38496 0.41196 0.42777 0.43780 0.45596 0.47010 0.47158 0.47884 0.48276 0.49106 0.49281 0.50753 0.51430 0.51773 0.53370 0.53858 0.54415 0.54713 0.55086 0.55775 0.56015 0.56459 0.57123 0.57830 0.59683 0.60002 0.60193 0.60538 0.61439 0.62271 0.62384 0.62902 0.63740 0.65018 0.65407 0.65952 0.66639 0.67036 0.67837 0.68638 0.69179 0.70330 0.73256 0.73479 0.74839 0.92801 0.94013 0.96096 0.97029 0.97715 0.97776 0.98205 0.98992 0.99874 1.00136 1.00604 1.01906 1.02525 1.02889 1.03675 1.03845 1.04474 1.05068 1.05307 1.05769 1.06113 1.07058 1.07455 1.07756 1.07828 1.08251 1.08991 1.09490 1.10224 1.10415 1.10855 1.11144 1.11615 1.11999 1.12335 1.13369 1.14184 1.14675 1.15205 1.15661 1.16265 1.18429 1.19081 1.21181 1.23104 1.24379 1.25714 1.26135 1.27969 1.28316 1.29021 1.30129 1.30340 1.30854 1.31395 1.31733 1.32615 1.33753 1.34378 1.35010 1.36138 1.37111 1.37429 1.38096 1.38342 1.39339 1.40485 1.41240 1.41473 1.43165 1.43235 1.43806 1.45527 1.46053 1.46513 1.47040 1.47790 1.48445 1.50105 1.50223 1.51612 1.52339 1.53078 1.53648 1.54822 1.55444 1.56561 1.57783 1.58019 1.59460 1.60754 1.61039 1.62054 1.64092 1.64922 1.65181 1.65790 1.68991 1.69186 1.70172 1.70591 1.71092 1.71410 1.72935 1.73849 1.74989 1.75307 1.75594 1.76249 1.77156 1.77766 1.79056 1.80421 1.81430 1.82641 1.83106 1.84013 1.85734 1.86319 1.88103 2.03906 2.04290 2.04422 2.05407 2.05905 2.06900 2.16509 2.17692 2.20878 2.23379 2.25511 2.26353 2.28454 2.30505 2.31606 2.33095 2.33762 2.35740 2.36557 2.36823 2.37309 2.39026 2.39717 2.42501 2.43408 2.43698 2.45243 2.48085 2.49595 2.51529 2.54445 2.55223 2.56087 2.58381 2.59403 2.61251 2.66749 2.67898 2.68794 2.70003 2.71159 2.72927 2.73626 2.74212 2.74689 2.75188 2.76060 2.77637 2.78275 2.78907 2.79990 2.80181 2.81557 2.82535 2.84248 2.86256 2.86815 2.89702 2.93158 2.97333 3.06868 3.07646 3.07955 3.08350 3.08681 3.09460 3.09845 3.10588 3.10666 3.10847 3.11651 3.11988 3.12399 3.12624 3.13512 3.14154 3.14186 3.15282 3.15751 3.15875 3.16418 3.16869 3.17215 3.17798 3.18168 3.18708 3.20361 3.21618 3.22230 3.22625 3.29312 3.29936 3.31146 3.31826 3.32512 3.32688 3.33184 3.33703 3.34899 3.35127 3.35638 3.36923 3.37471 3.39384 3.40490 3.70571 3.70781 3.71114 3.71494 3.72007 3.72671 3.73482 3.73930 3.74470 3.74861 3.74923 3.75825 3.76994 3.80933 3.84718 3.90611 3.91463 3.92284 3.92752 3.93426 3.93464 3.94297 3.94428 3.94913 3.95447 3.96695 3.96841 3.99309 4.02811 4.04740 5.01730 5.01940 5.02334 5.03190 5.03331 5.03645 5.04672 5.05171 5.05259 5.06157 5.07593 5.08389 5.09073 5.18879 5.22997 5.36605 5.38294 5.40606 5.40785 5.42601 5.43386 5.44480 5.45589 5.46577 5.47591 5.48871 5.49894 5.53000 5.58448 5.59006 5.65540 5.66006 5.67016 5.67469 5.67542 5.68763 5.69654 5.70114 5.72146 5.72523 5.74701 5.75681 5.78647 5.80539 5.81985 49.88716 49.89826 49.90211 49.91326 49.92054 49.92577 49.92894 49.93271 49.94432 49.94709 49.95436 49.95532 49.97574 49.98146 50.00193 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 -0.835555 0.379164 0.383506 -0.749680 0.340619 -0.707500 0.364396 0.400164 0.353521 -0.735784 0.356152 -0.754444 0.358303 -0.774529 0.359678 0.403430 -0.725165 0.359162 0.361052 -0.785765 0.419720 0.346467 -0.707221 0.392234 0.347041 -0.778836 0.387162 0.391205 -0.843868 0.455233 0.413643 -0.724121 0.299298 0.419150 -0.784053 0.393467 0.399873 -0.736586 0.337423 0.394824 -0.719915 0.371488 0.398627 0.354270 0.422751 -0.00000 -6.1554 -6.9916 -3.9129 10.1035 -105.2883 -124.1533 -103.8144 -9.8192 -12.0037 -19.0861 5.7970 -13.0680 7.2710 -9.8192 -12.0037 -19.0861 -189.7706 -111.0069 -44.3362 -45.9633 -44.3782 -46.5863 32.2431 -15.1148 1.3799 30.3199 -2752.7806 -3001.7877 -1296.6856 -108.2072 -152.5318 14.9267 -324.9185 -84.8697 -170.7439 -851.8116 -855.8673 -632.1553 77.4297 -59.4002 -92.6868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2286685 RMSD=6.875e-09 Dipole=0.7121846,3.6381915,-1.4343146 Quadrupole=7.2667738,-13.8298785,6.5631047,2.7834344,0.9190782,15.9131775 PG=C01 [X(H30O15)] 0 -1.3915141981 -2.2551325563 1.5070927874 0 -0.0979658841 3.3984234884 -0.3792207704 0 1.9020085063 2.7667619683 0.851390106 0 3.6450065797 0.1223183847 -0.2958381839 0 4.5722698987 0.2586213222 -0.5261012068 0 2.022860455 1.610672042 -1.9426455069 0 1.914898846 2.3439209112 -1.3030957256 0 3.1193628857 0.6232283182 -0.9648040587 0 1.1504492868 1.1801149895 -1.9553003074 0 -0.99777175 3.2051419553 -0.7120696713 0 -0.8985818266 2.3324283942 -1.1381022872 0 1.6490834868 3.434152731 0.1692998201 0 2.1911057293 4.215088452 0.3347696346 0 -3.1643915725 -0.5402932567 -1.4713132465 0 -3.9270731931 -0.2832083798 -2.0033410487 0 -3.4159018407 -0.3960028146 -0.5277092611 0 -1.8446077247 -2.9956872799 -1.1543818216 0 -2.4058647718 -2.2215485718 -1.3589506159 0 -0.9894288685 -2.775540819 -1.5743627116 0 -2.2273127494 2.1957176933 1.5173512707 0 -1.8461859633 2.6784151133 0.7444982284 0 -2.2425183031 2.8188715981 2.253676295 0 -3.5486019328 -0.273022874 1.2294155045 0 -3.152132066 0.6055941265 1.3892285842 0 -2.8585271996 -0.9074371504 1.4890699846 0 2.509835012 -2.4187497662 -0.2452821695 0 2.9798329743 -1.5590558264 -0.2453884182 0 1.8316111358 -2.315015094 -0.9448740531 0 -0.5687490445 0.4511996391 -1.4698610798 0 -1.50094865 0.1695342581 -1.5949863326 0 -0.4135758126 0.3620332912 -0.4989745847 0 1.2710453633 -2.70302004 2.1806890083 0 1.4426814598 -1.8763407031 2.6493559128 0 1.7206752504 -2.5902007932 1.3081382331 0 -0.2206742143 0.2812074582 1.2496190612 0 -0.64131804 -0.5929044903 1.3954877195 0 -0.897989567 0.9451629262 1.4949271174 0 0.5608953137 -1.9721014452 -2.1786186864 0 0.8130823953 -2.0086827353 -3.1096546412 0 0.2349639585 -1.0563360629 -2.021422549 0 2.2662179073 1.3249320495 1.8329248998 0 2.8535312698 0.8818545872 1.1883320898 0 -1.5102768635 -2.5694268466 0.5832647128 0 1.4038967333 0.8720071987 1.7197844643 0 -0.4922855634 -2.5485227493 1.7730654895 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3915,-2.2551,1.5071;-.098,3.3984,-.3792;1.902,2.7668,.8514;3.645,.1223,-.2958;4.5723,.2586,-.5261;2.0229,1.6107,-1.9426;1.9149,2.3439,-1.3031;3.1194,.6232,-.9648;1.1504,1.1801,-1.9553;-.9978,3.2051,-.7121;-.8986,2.3324,-1.1381;1.6491,3.4342,.1693;2.1911,4.2151,.3348;-3.1644,-.5403,-1.4713;-3.9271,-.2832,-2.0033;-3.4159,-.396,-.5277;-1.8446,-2.9957,-1.1544;-2.4059,-2.2215,-1.359;-.9894,-2.7755,-1.5744;-2.2273,2.1957,1.5174;-1.8462,2.6784,.7445;-2.2425,2.8189,2.2537;-3.5486,-.273,1.2294;-3.1521,.6056,1.3892;-2.8585,-.9074,1.4891;2.5098,-2.4188,-.2453;2.9798,-1.5591,-.2454;1.8316,-2.315,-.9449;-.5687,.4512,-1.4699;-1.5009,.1695,-1.595;-.4136,.362,-.499;1.271,-2.703,2.1807;1.4427,-1.8763,2.6494;1.7207,-2.5902,1.3081;-.2207,.2812,1.2496;-.6413,-.5929,1.3955;-.898,.9452,1.4949;.5609,-1.9721,-2.1786;.8131,-2.0087,-3.1097;.235,-1.0563,-2.0214;2.2662,1.3249,1.8329;2.8535,.8819,1.1883;-1.5103,-2.5694,.5833;1.4039,.872,1.7198;-.4923,-2.5485,1.7731; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF38/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/ CONF38 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 1478.7466780101 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) -0.0519038189 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.098700 0.000000 6.041247 2.431727 0.000000 5.854005 4.974903 3.368569 0.000000 6.783772 5.629479 3.913892 0.965099 0.000000 6.205086 3.184063 3.026183 2.749278 3.214674 0.000000 6.323039 2.452987 2.195625 2.990545 3.466095 0.978945 0.000000 5.894340 4.289035 3.061903 0.987283 1.560877 1.770180 2.127430 0.000000 5.500061 2.993904 3.310559 3.177352 3.821075 0.972955 1.537595 2.273285 0.000000 5.907141 0.978671 3.323448 5.588599 6.304120 3.630547 3.094295 4.866308 3.203312 0.000000 5.318435 1.534025 3.462663 5.122323 5.882639 3.114971 2.818338 4.369814 2.488808 0.976203 0.000000 6.588087 1.831484 0.987233 3.894651 4.371796 2.815156 1.851273 3.368859 3.137395 2.799125 3.068175 0.000000 7.488209 2.533096 1.564648 4.388879 4.697305 3.463800 2.502031 3.930905 3.941884 3.504968 3.906396 0.964898 0.000000 3.867127 5.109709 6.480739 6.941808 7.835025 5.635281 5.843473 6.410609 4.670321 4.393060 3.673888 6.454252 7.386267 0.000000 4.758223 5.554660 7.171471 7.772799 8.643764 6.244372 6.443663 7.180003 5.284398 4.734636 4.094137 7.045045 7.945662 0.964795 0.000000 3.419785 5.042660 6.339177 7.083703 8.014950 5.967321 6.043661 6.628693 5.037234 4.341611 3.762156 6.388270 7.310579 0.987150 1.565729 0.000000 2.799493 6.673551 7.160033 6.371414 7.222297 6.066071 6.532030 6.146014 5.200881 6.273998 5.411474 7.436454 8.396418 2.805572 3.523484 3.101619 0.000000 3.040434 6.153889 6.951735 6.575482 7.452466 5.885594 6.286146 6.227058 4.957249 5.643594 4.802019 7.124964 8.088951 1.847866 2.546856 2.245830 0.977829 0.000000 3.150852 6.351449 6.705357 5.613395 6.421642 5.333703 5.892164 5.367063 4.513469 6.042531 5.127370 6.968673 7.913879 3.120483 3.876274 3.556045 0.977844 1.536099 0.000000 4.528657 3.094771 4.221480 6.486199 7.359508 5.511609 5.013462 6.100882 4.949751 2.738800 2.972482 4.286888 4.999878 4.158845 4.629205 3.508850 5.851094 5.274205 5.983683 0.000000 5.012801 2.199416 3.750759 6.145659 6.976131 4.830149 4.295380 5.639342 4.302748 1.766023 2.135848 3.622002 4.339236 4.124024 4.544439 3.678935 5.983409 5.361658 5.988053 0.987703 0.000000 5.198761 3.444870 4.375640 6.959481 7.792521 6.104287 5.491841 6.627913 5.649180 3.239483 3.680619 4.457327 5.028782 5.099940 5.530174 4.410029 6.751466 6.203514 6.893589 0.964742 1.566661 0.000000 2.942599 5.289056 6.252387 7.364149 8.325446 6.682176 6.565961 7.076696 5.859617 4.730088 4.406373 6.471702 7.340830 2.740983 3.254852 1.766415 3.999873 3.435439 4.546772 2.814852 3.441562 3.509242 0.000000 3.361164 4.500582 5.523066 7.019551 7.965881 6.236354 5.995431 6.698763 5.479795 3.976729 3.801032 5.704440 6.533799 3.081543 3.591662 2.178858 4.598783 4.012747 4.989212 1.843963 2.533330 2.544261 0.977086 0.000000 1.992168 5.445332 6.047237 6.822188 7.786999 6.476534 6.415069 6.640753 5.682733 5.022025 4.608704 6.396073 7.285017 2.998702 3.705184 2.153980 3.518048 3.169071 4.045734 3.166828 3.799679 3.853501 0.972679 1.544486 0.000000 4.279967 6.376368 5.334948 2.783558 3.391285 4.399367 4.914870 3.184787 4.209979 6.644498 5.915076 5.930366 6.666773 6.101524 7.006076 6.267825 4.485587 5.044130 3.760133 6.844031 6.777586 7.500822 6.594205 6.623908 5.840493 0.000000 4.760713 5.836725 4.591005 1.808873 2.432818 3.720706 4.181633 2.302041 3.711267 6.223882 5.566210 5.184110 5.856570 6.347619 7.240410 6.506752 5.115213 5.539373 4.359019 6.657322 6.498192 7.258411 6.815379 6.705123 6.125308 0.979781 0.000000 4.050218 6.056947 5.390360 3.106484 3.782881 4.055015 4.673430 3.208111 3.701470 6.207394 5.393517 5.858979 6.664006 5.327928 6.197664 5.602948 3.744568 4.258685 2.926877 6.548597 6.427637 7.292876 6.151744 6.230224 5.468341 0.979886 1.542455 0.000000 4.106511 3.177619 4.105445 4.386597 5.230473 2.878253 3.127093 3.726506 1.929407 2.888340 1.938524 4.062467 5.004033 2.778564 3.478836 3.116357 3.688953 3.245131 3.255725 3.836354 3.390534 4.719333 4.085354 3.856436 3.980484 4.383364 4.258274 3.699903 0.000000 3.938766 3.724537 4.930565 5.307624 6.167206 3.822954 4.059701 4.685109 2.860247 3.201194 2.291222 4.867560 5.807042 1.812786 2.501561 2.264058 3.214166 2.567462 2.989238 3.784134 3.447733 4.730869 3.516530 3.438327 3.537554 4.960575 4.988671 4.207325 0.981829 0.000000 3.439510 3.055097 3.601130 4.070727 4.986992 3.095078 3.161690 3.573077 2.288300 2.910320 2.127480 3.760196 4.724990 3.053952 3.876096 3.096677 3.708328 3.373969 3.366369 3.273776 2.994031 4.118030 3.635797 3.335315 3.397302 4.042703 3.907699 3.522255 0.987244 1.555853 0.000000 2.782725 6.756844 5.664244 4.444257 5.195779 6.014570 6.166272 4.937037 5.674477 6.958589 6.409165 6.469427 7.219013 6.139023 7.098030 5.884320 4.573363 5.126454 4.383539 6.056084 6.382760 6.545360 5.480767 5.580129 4.555856 2.738749 3.180324 3.199051 5.163377 5.494656 4.406030 0.000000 3.079109 6.274473 5.000206 4.185576 4.943270 5.795027 5.801334 4.703324 5.534454 6.563266 6.126997 5.864693 6.559189 6.323769 7.281478 5.990908 5.150498 5.567495 4.956160 5.597495 5.932195 5.981829 5.431369 5.372172 4.559104 3.132404 3.292879 3.641729 5.141133 5.555628 4.285790 0.965664 0.000000 3.136491 6.482149 5.379456 3.692364 4.428523 5.320361 5.585859 4.177167 5.019011 6.712465 6.089079 6.131469 6.890625 5.982587 6.941554 5.879563 4.351973 4.927230 3.960786 6.207688 6.387371 6.771928 5.756804 5.827858 4.881959 1.750795 2.249930 2.272465 4.712628 5.140343 4.066494 0.988049 1.544585 0.000000 2.805384 3.519263 3.292772 4.166194 5.111360 4.122072 3.915586 4.022001 3.599934 3.605759 3.219981 3.821537 4.704153 4.091920 4.963639 3.718466 4.376576 4.224155 4.231970 2.786329 2.940075 3.396428 3.373823 2.952653 2.903185 4.120701 3.983072 3.970900 2.746930 3.121435 1.761058 3.463774 3.062847 3.466590 0.000000 1.827088 4.401763 4.248754 4.663122 5.621308 4.805906 4.737250 4.603551 4.193067 4.358212 3.878509 4.792355 5.680189 3.819321 4.737524 3.381682 3.704471 3.654181 3.702039 3.210396 3.546410 3.865300 2.929540 2.782198 2.241362 3.994446 4.091290 3.815539 3.050515 3.203625 2.133720 2.954025 2.749991 3.094485 0.980964 0.000000 3.238149 3.189194 3.401816 4.952043 5.871936 4.559734 4.206875 4.721551 4.019375 3.160427 2.976130 3.799992 4.645523 4.017678 4.787705 3.497094 4.842027 4.521766 4.824162 1.825237 2.113382 2.427806 2.929201 2.282025 2.697382 5.094851 4.933287 4.902256 3.023635 3.242333 2.133153 4.299328 3.843479 4.403532 0.979678 1.562504 0.000000 4.180488 5.702146 5.782419 4.176506 4.878326 3.876763 4.607376 3.841203 3.214640 5.602148 4.662802 5.993702 6.874302 4.053161 4.798431 4.585249 2.807710 3.088000 1.847741 6.229367 5.997162 7.103365 5.602636 5.758526 5.126197 2.781304 3.123979 1.804005 2.766012 3.029593 3.036278 4.476842 4.908773 3.726206 4.176250 4.015188 4.912608 0.000000 5.122045 6.125527 6.299247 4.525320 5.093811 3.990639 4.839712 4.104421 3.408047 6.017605 5.065773 6.408970 7.245573 4.545397 5.164326 5.210709 3.443920 3.670408 2.488823 6.951990 6.625337 7.836281 6.392522 6.541966 5.986796 3.354363 3.619529 2.411953 3.263342 3.520453 3.733716 5.355331 5.794835 4.547393 5.031453 4.941257 5.731941 0.965279 0.000000 4.066075 4.759470 5.064402 3.999407 4.772559 3.211808 3.860042 3.501019 2.417478 4.625390 3.680884 5.192638 6.096396 3.482031 4.233274 3.999505 2.972787 2.961514 2.157467 5.400146 5.092138 6.279460 5.049445 5.085958 4.681390 3.191533 3.307768 2.300546 1.795227 2.167487 2.179501 4.630634 4.893584 3.955509 3.563193 3.557796 4.201702 0.984666 1.557381 0.000000 5.128551 3.844778 1.781834 2.806950 3.466973 3.794180 3.316080 3.007912 3.951780 4.545967 4.456233 2.756323 3.256242 6.624845 7.460557 6.389108 6.670130 6.677870 6.246817 4.587992 4.464130 4.768395 6.060513 5.483870 5.600421 4.288758 3.625744 4.599377 4.439464 5.222745 3.680519 4.163617 3.404838 3.987641 2.759391 3.510443 3.204790 5.465440 6.136260 4.965121 0.000000 5.287978 4.183501 2.138177 1.845559 2.506345 3.320273 3.037414 2.184845 3.587739 4.882799 4.647022 3.000558 3.503973 6.731390 7.584243 6.624463 6.526573 6.616722 5.981418 5.258276 5.050937 5.554882 6.505593 6.015370 5.993298 3.614881 2.833646 3.976791 4.354705 5.216872 3.713651 4.042321 3.425307 3.654160 3.132934 3.798921 3.764561 4.973691 5.566986 4.573402 0.978138 0.000000 0.983028 6.207756 6.339597 5.881774 6.798965 6.027977 6.279424 5.832935 5.251937 5.940219 5.231201 6.796756 7.732505 3.327878 4.214051 3.096682 1.820135 2.166863 2.229153 4.908489 5.261053 5.688604 3.137794 3.664154 2.323892 4.107371 4.676388 3.683497 3.771735 3.499539 3.311715 3.210197 3.670022 3.311333 3.198940 2.306824 3.682169 3.503506 4.398873 3.481337 5.566830 5.596452 0.000000 4.199829 3.611675 2.142970 3.106017 3.931772 3.787101 3.400803 3.195580 3.696676 4.138290 3.949906 3.004781 3.703263 5.748648 6.604198 5.467132 5.811426 5.793357 5.466628 3.870255 3.844129 4.167933 5.106741 4.575767 4.624706 3.989194 3.500792 4.176177 3.773890 4.463104 2.913103 3.607063 2.901555 3.500955 1.791460 2.536541 2.313999 4.898689 5.654283 4.368242 0.980581 1.544014 4.650543 0.000000 0.982564 6.336718 5.902066 5.341436 6.230245 6.118118 6.260456 5.531721 5.522864 6.287772 5.697689 6.553620 7.417258 4.658232 5.584860 4.298190 3.255561 3.684864 3.391749 5.058016 5.496533 5.665971 3.848964 4.143738 2.893599 3.619848 4.136280 3.583604 4.418230 4.443986 3.693196 1.816415 2.227961 2.261656 2.890526 1.997303 3.528143 4.130043 5.082949 4.141697 4.755689 4.827410 1.566004 3.911313 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:2.3396,1.2,1.5261;-1.5805,-3.0018,-.5163;-2.9959,-1.544,.8195;-3.2484,1.6711,-.1536;-4.1284,2.0153,-.3499;-2.5881,-.3282,-1.9215;-2.8399,-1.0542,-1.3151;-3.046,1.0142,-.8623;-1.6169,-.3761,-1.9543;-.7069,-3.253,-.8789;-.3756,-2.4209,-1.2672;-3.113,-2.2128,.1028;-3.9639,-2.6392,.2612;2.997,-.9992,-1.5862;3.5278,-1.566,-2.1589;3.1632,-1.2976,-.66;3.0482,1.7673,-1.1222;3.1569,.83,-1.379;2.1868,2.0134,-1.5141;.8988,-3.0891,1.3337;.3168,-3.2837,.5598;.6215,-3.6792,2.0448;3.2508,-1.5629,1.0842;2.4792,-2.145,1.2272;2.9625,-.6878,1.3961;-1.0175,3.3328,-.0547;-1.847,2.8115,-.0676;-.4887,2.9498,-.7854;.248,-.6021,-1.5138;1.1967,-.803,-1.667;.1735,-.5005,-.5347;.2462,2.8493,2.3265;-.2983,2.1868,2.7704;-.217,3.016,1.4698;.0761,-.4293,1.2223;.8722,.1208,1.3833;.348,-1.3508,1.4139;.4309,2.0986,-2.0831;.2118,2.3026,-3.0007;.2716,1.133,-1.9742;-2.593,-.1616,1.869;-2.9012,.5448,1.2666;2.5799,1.4655,.6106;-1.6215,-.1798,1.7372;1.7026,1.8789,1.8402; 0.3096704 0.2762413 0.2148640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.55D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24039855599 -1147.26892572068 -0.028527164697 -1147.26904243173 -0.000116711047 -1147.26906299950 -0.000020567773 -1147.26907363839 -0.000010638888 -1147.26907372940 -0.000000091010 -1147.26907374910 -0.000000019696 -1147.26907374963 -0.000000000537 -1147.26907375 8 1.143198209289e+03 -5.667665470811e+03 1.898489659681e+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. PT3996.900S Thu Jul 18 21:30:50 2024 -19.13072 -19.12940 -19.12924 -19.12897 -19.12895 -19.12304 -19.12207 -19.12136 -19.11967 -19.11930 -19.11775 -19.11446 -19.11330 -19.11330 -19.11105 -1.03163 -1.02403 -1.02283 -1.01819 -1.01703 -1.01362 -1.01242 -1.00807 -1.00478 -1.00350 -1.00037 -0.99391 -0.99338 -0.99123 -0.98810 -0.54494 -0.54441 -0.54032 -0.53860 -0.53826 -0.53655 -0.53291 -0.53159 -0.52580 -0.52347 -0.52307 -0.52084 -0.51917 -0.51706 -0.51383 -0.44469 -0.44211 -0.43817 -0.42433 -0.41685 -0.41312 -0.40866 -0.39954 -0.39636 -0.39095 -0.38853 -0.38519 -0.38139 -0.37539 -0.36816 -0.33136 -0.33083 -0.33000 -0.32821 -0.32721 -0.32676 -0.32492 -0.32377 -0.32199 -0.32061 -0.31678 -0.31656 -0.31519 -0.31430 -0.31192 -0.00336 0.02691 0.02990 0.03671 0.05655 0.06035 0.06875 0.07629 0.08030 0.09244 0.10220 0.10567 0.11055 0.11230 0.11643 0.12019 0.12275 0.13466 0.13965 0.14565 0.14741 0.14973 0.15425 0.15843 0.16064 0.16154 0.16677 0.17333 0.17697 0.17931 0.18427 0.18958 0.19407 0.19709 0.20260 0.20488 0.20756 0.21268 0.21796 0.21920 0.22038 0.22509 0.22977 0.23315 0.23629 0.24398 0.24477 0.24869 0.25511 0.25926 0.25996 0.26147 0.26391 0.26670 0.26904 0.26959 0.27184 0.27423 0.27671 0.27848 0.28228 0.28688 0.28984 0.29137 0.29440 0.29756 0.29983 0.30494 0.30817 0.31607 0.33289 0.34159 0.34832 0.35546 0.35908 0.37819 0.38384 0.40537 0.41478 0.42654 0.43735 0.45208 0.45464 0.45807 0.46896 0.47223 0.48365 0.48689 0.49013 0.49997 0.50829 0.51415 0.51872 0.51981 0.52441 0.52594 0.52882 0.53647 0.54050 0.54511 0.54966 0.55588 0.55783 0.56259 0.56611 0.57584 0.57933 0.58171 0.58401 0.59198 0.60304 0.60681 0.61232 0.61338 0.61698 0.62427 0.62886 0.63092 0.64016 0.65317 0.65731 0.66296 0.67216 0.67377 0.68011 0.68101 0.69264 0.70199 0.71189 0.71787 0.72770 0.72828 0.73527 0.74089 0.74552 0.75298 0.75935 0.76167 0.76884 0.77563 0.77964 0.78860 0.79630 0.80300 0.81128 0.81408 0.82786 0.82850 0.84130 0.84414 0.85035 0.85755 0.86218 0.86430 0.86853 0.87408 0.87510 0.88662 0.89014 0.89255 0.89477 0.89835 0.90804 0.91258 0.91492 0.91765 0.92511 0.92711 0.92816 0.93429 0.93883 0.94423 0.94836 0.95098 0.95760 0.95947 0.96710 0.97285 0.97827 0.98538 0.98890 0.99039 0.99781 1.00428 1.00693 1.01043 1.01710 1.01908 1.02336 1.02721 1.03129 1.03293 1.04038 1.04496 1.04715 1.05210 1.05571 1.06232 1.06636 1.07018 1.07619 1.08049 1.08439 1.08942 1.09383 1.09506 1.10298 1.10829 1.11513 1.12057 1.13000 1.13102 1.13444 1.13695 1.14725 1.15031 1.15390 1.15995 1.16296 1.16948 1.17505 1.18696 1.19430 1.20229 1.20698 1.21541 1.21927 1.22509 1.22901 1.23946 1.24373 1.25174 1.25671 1.26283 1.26833 1.27348 1.28293 1.28914 1.29305 1.30076 1.30364 1.31195 1.31360 1.32314 1.32646 1.33922 1.34235 1.35336 1.36281 1.36370 1.37709 1.38269 1.38614 1.39485 1.39564 1.40184 1.40520 1.41345 1.42231 1.43254 1.43613 1.44842 1.45007 1.46029 1.46817 1.46884 1.47929 1.48117 1.49553 1.50094 1.50656 1.51551 1.52078 1.53019 1.53891 1.54451 1.55562 1.55750 1.56205 1.57210 1.57406 1.58028 1.58872 1.59835 1.60364 1.62279 1.63020 1.63172 1.64257 1.64639 1.67200 1.68086 1.68572 1.69898 1.70973 1.71579 1.72124 1.74491 1.75700 1.77668 1.79596 1.80124 1.81611 1.82336 1.82886 1.84881 1.86621 1.87453 1.88227 1.89626 1.90641 1.94515 1.96272 1.98528 2.00720 2.01872 2.03991 2.05703 2.07070 2.07795 2.08907 2.11492 2.12739 2.12972 2.14863 2.15286 2.18849 2.20706 2.21742 2.22909 2.23452 2.25225 2.26136 2.27117 2.28200 2.28980 2.31534 2.32456 2.33346 2.34306 2.34675 2.35867 2.38843 2.40488 2.42773 2.70193 2.71558 2.72746 2.73056 2.74296 2.75116 2.75284 2.77182 2.77735 2.78663 2.79069 2.79804 2.81158 2.83662 2.84818 2.85701 2.87062 2.88102 2.88624 2.89667 2.91188 2.92526 2.93968 2.97016 2.97954 3.01597 3.04845 3.07216 3.09461 3.11320 3.11745 3.12455 3.15295 3.15635 3.17038 3.19340 3.19745 3.20706 3.21154 3.23457 3.23819 3.24487 3.25954 3.26458 3.27351 3.27752 3.28082 3.29225 3.30630 3.30946 3.31346 3.31881 3.32379 3.33303 3.34344 3.34764 3.36137 3.36563 3.37074 3.38102 3.38506 3.38789 3.40215 3.40568 3.41093 3.41631 3.43018 3.44279 3.44857 3.45107 3.45353 3.46107 3.46615 3.47006 3.47162 3.47704 3.48422 3.49124 3.49626 3.50424 3.51246 3.51299 3.51689 3.52250 3.53173 3.53469 3.54137 3.55646 3.56392 3.57098 3.57602 3.58159 3.58760 3.59238 3.59784 3.60376 3.61771 3.62160 3.62399 3.63426 3.63969 3.64474 3.66811 3.71086 3.81638 3.83138 3.84346 3.84809 3.86133 3.86309 3.88158 3.88329 3.93475 3.93601 3.95508 3.98370 3.98761 4.00158 4.01043 4.03372 4.04876 4.05132 4.05517 4.05904 4.07813 4.10652 4.12288 4.12568 4.13304 4.14158 4.15010 4.16182 4.16387 4.17372 4.17956 4.18501 4.19166 4.19852 4.21097 4.21245 4.22676 4.23715 4.24363 4.25292 4.25499 4.27615 4.27924 4.29993 4.31905 4.31994 4.33654 4.34162 4.35136 4.35942 4.37458 4.38653 4.39928 4.40234 4.40715 4.41541 4.42926 4.44984 4.45950 4.48034 4.51217 4.64248 4.64749 4.65143 4.65660 4.66292 4.67659 4.72643 4.72850 4.74356 4.76101 4.77005 4.77353 4.79283 4.82945 4.83681 4.85663 4.86259 4.86678 4.87336 4.88346 4.88888 4.89346 4.90066 4.90887 4.91805 4.93201 4.94890 4.96926 5.00981 5.02025 5.02197 5.02864 5.03111 5.04028 5.04279 5.05022 5.06110 5.08011 5.10053 5.14717 5.15401 5.16949 5.17551 5.17849 5.18440 5.18852 5.19347 5.20180 5.21392 5.22692 5.23271 5.23990 5.24488 5.25282 5.25873 5.27274 5.28060 5.28306 5.28648 5.29575 5.30065 5.30706 5.31085 5.31355 5.32176 5.32347 5.32965 5.33610 5.33937 5.34340 5.35134 5.35947 5.36025 5.36538 5.36957 5.37781 5.37812 5.38802 5.39389 5.39797 5.40620 5.41446 5.42225 5.42521 5.43178 5.43607 5.44152 5.44318 5.45300 5.46293 5.46606 5.47443 5.47703 5.48711 5.50027 5.50129 5.51325 5.52196 5.53102 5.54404 5.55531 5.56268 5.56638 5.57166 5.57834 5.58655 5.59089 5.59262 5.59546 5.59958 5.60279 5.60317 5.61289 5.61581 5.62057 5.62350 5.63378 5.63727 5.64986 5.65078 5.66444 5.67465 5.69336 5.69887 5.71585 5.71762 5.73034 5.73722 5.74770 5.75345 5.76258 5.77373 5.77885 5.78564 5.80235 5.82747 5.83472 5.84113 5.86350 5.87062 5.88368 5.91578 5.93126 5.93313 5.94212 5.96402 5.97723 5.98368 6.00187 6.05120 6.95185 6.95423 6.96062 6.96745 6.97373 6.98117 6.98909 6.99756 7.00397 7.00826 7.01280 7.02331 7.02514 7.02915 7.03895 7.04694 7.05195 7.06022 7.06621 7.07348 7.07872 7.09021 7.09898 7.10619 7.11095 7.11943 7.13500 7.15955 7.18096 7.19345 14.36476 14.36836 14.37198 14.37385 14.37853 14.38250 14.38424 14.38627 14.38909 14.39145 14.39605 14.39792 14.39919 14.40013 14.40173 14.40589 14.40869 14.41141 14.41442 14.41957 14.42956 14.42992 14.43496 14.44119 14.44208 14.44578 14.44950 14.45354 14.45591 14.46051 14.46851 14.47097 14.47837 14.48045 14.48812 14.49104 14.49638 14.51029 14.51351 14.52326 14.53530 14.54149 14.54975 14.57029 14.59807 14.66735 14.67619 14.67882 14.68125 14.68455 14.69286 14.69713 14.70030 14.70063 14.70476 14.70717 14.71430 14.73229 14.74445 14.81378 15.05768 15.06243 15.06478 15.06721 15.07052 15.07616 15.08351 15.08506 15.08776 15.09047 15.09307 15.09405 15.09812 15.12002 15.13650 50.01880 50.02582 50.03160 50.03758 50.03994 50.04424 50.06376 50.06735 50.07240 50.08163 50.08553 50.09104 50.11376 50.12087 50.15547 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 -0.911055 0.394678 0.429431 -0.756212 0.303296 -0.769546 0.398328 0.459781 0.350093 -0.791740 0.383680 -0.727725 0.312441 -0.756150 0.323005 0.449911 -0.796671 0.379416 0.397220 -0.758840 0.455777 0.283400 -0.750201 0.404971 0.342720 -0.892444 0.435133 0.448673 -0.930856 0.432128 0.554891 -0.766778 0.281311 0.492213 -0.823525 0.453052 0.398669 -0.760546 0.298188 0.459215 -0.824252 0.396659 0.437011 0.409637 0.451610 -0.00000 -5.8765 -6.7935 -3.7991 9.7528 -103.6347 -121.8086 -102.6525 -9.4606 -11.6138 -18.4810 5.7305 -12.4433 6.7128 -9.4606 -11.6138 -18.4810 -183.5854 -107.5194 -42.9915 -43.9498 -43.4990 -44.7305 31.3354 -14.5260 1.6694 29.8381 -2720.5149 -2952.6162 -1285.3581 -106.3268 -147.5857 17.7154 -313.3006 -82.4372 -165.7078 -841.6414 -844.5127 -625.0417 75.2545 -57.1406 -89.8102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2690737 RMSD=7.062e-09 Dipole=0.656155,3.5150203,-1.3917981 Quadrupole=7.1090251,-13.221856,6.1128309,2.6849171,0.8703276,15.4213322 PG=C01 [X(H30O15)] 0 -1.3915141981 -2.2551325563 1.5070927874 0 -0.0979658841 3.3984234884 -0.3792207704 0 1.9020085063 2.7667619683 0.851390106 0 3.6450065797 0.1223183847 -0.2958381839 0 4.5722698987 0.2586213222 -0.5261012068 0 2.022860455 1.610672042 -1.9426455069 0 1.914898846 2.3439209112 -1.3030957256 0 3.1193628857 0.6232283182 -0.9648040587 0 1.1504492868 1.1801149895 -1.9553003074 0 -0.99777175 3.2051419553 -0.7120696713 0 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