Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF83 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3653,1.4961,-1.7155;-1.0588,-1.0003,-.5638;-1.5098,2.7602,2.8197;-.4731,-1.9159,2.8577;-1.1669,-1.2158,2.7671;-1.0086,-2.5974,-1.0744;-1.3321,-3.0569,-.2691;-.4138,-2.1071,3.7992;-.0348,-2.683,-1.0322;-.9635,-.0752,-.213;-.0964,-.0824,.2093;-2.0887,2.4008,3.5135;-1.492,2.2215,4.2465;-.3448,2.8184,1.3014;-.7413,1.9685,1.0831;-.5218,3.3586,.4953;1.7418,-2.5077,-.7984;2.2563,-3.3203,-.8249;2.0477,-1.9666,-1.574;-.3093,1.6038,-2.3047;-.6223,1.0375,-1.5667;.6633,1.6301,-2.1662;-1.8213,-3.7463,1.2945;-2.7277,-3.4354,1.3916;-1.3085,-3.1704,1.8976;1.8819,-1.0696,1.5727;1.8603,-1.5808,.74;1.0647,-1.3191,2.0423;-.835,4.0396,-1.0723;-.677,3.2213,-1.5887;-1.7898,4.157,-1.0968;-2.3729,-.1264,2.2987;-2.276,.7432,2.7343;-2.0285,-.0019,1.3972;2.4362,-1.0111,-2.8765;1.5689,-.9681,-3.327;2.531,-.1249,-2.4752;-.1605,-.7592,-3.9026;-.5958,-1.3894,-3.319;-.2868,.0977,-3.4545;2.2154,1.5571,.9237;2.0505,.6224,1.1855;2.9158,2.2333,-1.9978;1.378,2.0232,1.0935;2.3435,1.5296,-.7207; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372156/Gau-255038.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372156/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF83/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/ CONF83 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 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 20 23 23 26 26 26 29 29 32 32 35 35 36 38 38 41 41 41 22 37 43 45 6 10 12 14 5 8 25 28 32 7 9 23 17 11 21 34 13 33 15 16 44 29 18 19 27 35 21 22 30 40 24 25 27 28 42 30 31 33 34 36 37 38 39 40 42 44 45 1.7658 1.7978 0.9624 0.9955 1.6775 0.9939 0.9724 1.9146 0.9898 0.9625 1.7871 1.8401 1.6913 0.9821 0.9784 1.7774 1.8005 0.9645 1.7853 1.9319 0.9621 1.8411 0.9629 0.9865 1.9088 1.7376 0.9622 0.9939 1.8 1.6615 0.9816 0.9827 1.8068 1.8949 0.9632 0.979 0.9773 0.975 1.744 0.9804 0.9623 0.9774 0.973 0.9783 0.9774 1.8347 0.9629 0.9753 0.9846 0.9733 1.6496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 37 37 43 12 5 5 5 8 8 25 2 2 7 2 2 2 11 11 21 3 3 13 3 3 3 15 15 16 9 9 9 18 18 19 21 21 21 22 22 30 7 7 24 27 27 28 16 16 30 5 5 33 10 19 19 36 36 36 39 42 42 44 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 38 38 38 41 41 41 37 43 45 43 45 45 14 8 25 28 25 28 28 7 9 9 11 21 34 21 34 34 13 33 33 15 16 44 16 44 44 18 19 27 19 27 27 22 30 40 30 40 40 24 25 25 28 42 42 30 31 31 33 34 34 32 36 37 37 39 40 40 44 45 45 92.833 114.7277 103.3829 120.9303 117.0408 106.246 159.9246 105.8542 96.8736 108.4085 114.5124 116.5142 112.3513 100.7155 95.7361 104.5699 103.5191 109.3128 106.0667 99.4822 97.5256 135.5379 104.074 95.2403 102.5733 84.4019 123.7487 128.53 102.9512 88.8118 107.5184 116.2207 104.7929 103.0687 105.8845 115.0402 111.491 103.0051 98.8371 90.0827 96.9826 95.4579 162.6384 102.8543 99.763 103.9435 104.9535 108.6887 115.8598 96.8362 104.4569 104.3763 112.2676 94.9675 105.3068 164.2498 100.3048 102.839 103.6047 99.2915 94.4672 103.7639 105.3097 105.21 104.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 4 6 6 14 17 10 1 4 17 4 20 12 35 1 20 26 14 1 6 4 6 6 14 17 10 1 4 17 4 20 12 35 1 20 26 14 1 2 5 7 9 16 19 21 22 25 27 28 30 33 36 37 40 42 44 45 2 5 7 9 16 19 21 22 25 27 28 30 33 36 37 40 42 44 45 10 32 23 17 29 35 20 20 23 26 26 29 32 38 35 38 41 41 41 10 32 23 17 29 35 20 20 23 26 26 29 32 38 35 38 41 41 41 4 1 3 3 1 2 14 3 2 1 2 5 1 3 2 2 3 2 2 4 1 3 3 1 2 14 3 2 1 2 5 1 3 2 2 3 2 2 -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 -2 175.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4034 174.4331 168.4787 173.2807 175.4622 180.5113 174.6233 172.5619 179.8655 178.7438 172.1821 178.9288 170.1608 170.2635 172.1406 184.9171 174.5259 176.8504 173.3466 170.2213 183.371 182.2369 172.2964 180.7237 171.8316 187.3005 184.259 177.4315 184.371 176.263 180.9611 180.7148 175.147 189.0671 180.3889 178.3355 181.1378 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 37 37 37 43 43 43 45 45 45 22 22 43 43 45 45 22 22 37 37 43 43 5 5 8 8 28 28 5 5 8 8 25 25 8 8 25 25 28 28 7 7 7 9 9 9 14 14 12 12 12 2 2 2 7 7 7 2 2 9 9 2 2 2 11 11 11 34 34 34 2 11 21 3 3 13 13 3 3 15 15 44 44 3 3 15 15 16 16 9 9 18 18 19 19 9 9 18 18 27 27 21 21 22 22 40 40 21 21 22 22 30 30 27 27 28 28 5 33 19 19 37 37 1 1 1 1 1 1 1 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 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 32 32 35 35 35 35 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 41 41 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 10 10 10 10 10 10 12 12 14 14 14 17 17 17 17 17 17 23 23 23 23 20 20 20 20 20 20 20 20 20 34 34 34 32 32 32 32 29 29 29 29 29 29 41 41 41 41 41 41 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 34 34 38 38 38 38 21 30 40 21 30 40 21 30 40 19 36 19 36 19 36 42 44 42 44 42 44 7 24 7 24 7 24 27 42 27 42 27 42 33 34 33 34 33 34 11 21 34 11 21 34 13 33 15 16 44 18 19 27 18 19 27 24 25 24 25 22 30 40 22 30 40 22 30 40 32 32 32 5 34 5 34 30 31 30 31 30 31 42 45 42 45 42 45 28 42 28 42 28 42 36 37 36 37 36 37 16 31 16 31 16 31 36 39 36 39 36 39 44 45 44 45 10 10 39 40 39 40 79.6884 179.8155 -11.0399 -153.5086 -53.3816 115.763 -38.3657 61.7614 -129.094 -91.2169 10.8289 149.1414 -108.8128 13.406 115.4519 85.6589 -24.4403 -13.4193 -123.5184 -153.4139 96.487 80.1301 -24.2539 -169.6688 85.9472 -31.6699 -136.0539 -102.889 16.4614 136.7655 -103.8841 2.8044 122.1548 58.8895 166.7257 176.2475 -75.9163 -69.9017 37.9345 84.4655 -172.0085 -16.2298 -20.9578 82.5682 -121.6531 90.6913 -13.6892 21.4808 123.3306 -62.5102 167.541 -74.2001 41.0428 66.9277 -174.8134 -59.5705 65.8344 -40.4614 163.4212 57.1254 -97.5582 163.5627 -2.216 9.3504 -89.5288 104.6925 118.7418 19.8627 -145.9161 69.2681 -37.1971 -149.0271 88.6716 -13.1322 -16.9755 -118.7792 -124.7928 -18.9997 -36.4661 69.327 54.1914 159.9845 49.6333 158.6711 -30.7518 78.2861 -133.4182 -24.3804 27.8967 -95.8154 -99.3872 136.9006 139.4131 15.7009 -4.5488 101.5888 118.6833 -135.1791 -113.9444 -7.8068 31.2297 -74.2565 -72.6022 -178.0884 147.1624 41.6762 -89.8676 9.2421 13.0476 112.1572 150.3723 -110.518 108.3358 -2.0208 -9.8659 -120.2224 -3.0773 111.6399 -7.7305 96.4283 -112.0008 -7.8421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1440.3162214330 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= 1.31D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00159 0.00205 0.00274 0.00322 0.00346 0.00377 0.00419 0.00426 0.00479 0.00482 0.00493 0.00545 0.00574 0.00641 0.00769 0.00812 0.00842 0.00893 0.00931 0.01053 0.01152 0.01174 0.01361 0.01479 0.01614 0.01754 0.01803 0.02250 0.02543 0.02594 0.02807 0.02936 0.03154 0.03278 0.03375 0.03486 0.03699 0.03809 0.03849 0.03950 0.04110 0.04175 0.04361 0.04501 0.04553 0.04567 0.04771 0.04804 0.04869 0.04969 0.05109 0.05137 0.05217 0.05316 0.05325 0.05485 0.05605 0.05642 0.05712 0.05753 0.05856 0.05974 0.06036 0.06151 0.06221 0.06276 0.06400 0.06422 0.06511 0.06581 0.06652 0.06801 0.06829 0.06933 0.06976 0.07075 0.07217 0.07487 0.07583 0.07705 0.07740 0.07831 0.07899 0.08208 0.08430 0.08509 0.08587 0.09263 0.09506 0.09730 0.09996 0.10356 0.10742 0.11471 0.12060 0.13237 0.15252 0.18925 0.40428 0.40974 0.42656 0.44581 0.44952 0.46686 0.46972 0.47868 0.48374 0.48580 0.49376 0.49656 0.49971 0.50171 0.50575 0.50947 0.51236 0.51566 0.51992 0.52298 0.53616 0.54805 0.54914 0.54957 0.54974 0.55021 0.55218 0.55455 0.55672 0.63912 -1.10146322e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.44464 3.44362 1.82349 1.87004 3.41497 1.86200 1.85533 3.40169 1.86783 1.82411 3.42476 3.45100 3.31233 1.85694 1.85262 3.40898 3.44837 1.85244 3.44862 3.52115 1.82362 3.48781 1.83581 1.85655 3.53756 3.44139 1.82337 1.87150 3.39307 3.26671 1.85597 1.85425 3.40345 3.54904 1.82403 1.85548 1.85300 1.85132 3.45378 1.85991 1.82385 1.85163 1.84998 1.85198 1.84987 3.52577 1.83858 1.84919 1.84844 1.84983 3.29712 1.48542 2.08937 1.73830 2.14230 2.09516 1.85576 2.90303 1.85677 1.70751 1.79789 2.04495 2.12572 1.86566 1.70936 1.70055 1.82454 1.78952 1.73657 1.82472 1.91533 1.70004 2.41855 1.83592 1.62643 1.94604 1.70450 2.16111 2.13467 1.80977 1.60063 1.89223 2.11837 1.74319 1.59669 1.86000 2.15254 1.94890 1.80046 1.75460 1.54088 1.75475 1.77316 2.68055 1.94849 1.79003 1.82995 1.85626 2.06946 2.32659 1.58170 1.92803 1.83599 2.01204 1.62173 1.82382 2.94042 1.71839 1.83098 1.82489 1.73553 1.57138 1.82016 1.81491 1.79179 1.80968 3.00129 2.96239 3.06137 2.99964 2.94219 2.96903 3.24157 2.97227 3.02990 3.03092 2.94641 2.97589 3.02425 2.99246 3.04980 3.00179 3.11655 2.97221 3.03944 2.92167 2.93441 3.29267 3.23721 2.97001 3.17568 3.08049 3.30401 3.14290 3.01621 3.08344 3.00605 3.22422 3.18117 3.10920 3.32748 3.27721 3.16737 3.16384 1.46541 -3.04000 -0.09115 -2.61587 -0.83809 2.11075 -0.62414 1.15364 -2.18071 -1.72258 0.05376 2.43683 -2.07001 -0.02427 1.75207 1.47152 -0.40059 -0.06044 -1.93254 -2.63570 1.77538 1.38666 -0.62714 -2.92206 1.34732 -0.45485 -2.46865 -2.18790 0.52276 2.02866 -1.54386 -0.42609 2.28457 1.04104 2.88149 -3.12758 -1.28712 -1.25616 0.58429 1.46501 -2.88200 -0.25703 -0.36823 1.56794 -2.09028 2.01381 0.03643 0.16819 2.12621 -1.52356 2.87367 -1.37270 0.57880 1.14885 -3.09752 -1.14602 1.27518 -0.66404 2.99328 1.05406 -1.81082 2.65134 -0.05215 0.04128 -1.77975 1.79995 2.30270 0.48166 -2.22182 1.63060 -0.20300 -2.49733 1.58494 -0.13085 -0.27998 -1.99577 -2.31915 -0.49475 -0.48830 1.33610 1.13663 2.96102 1.08764 2.91992 -0.62352 1.20876 -2.43799 -0.60572 0.95081 -1.88099 -1.31458 2.13680 2.70013 -0.13167 -0.09094 1.76730 2.11309 -2.31186 -1.71414 0.14410 0.36041 -1.54976 -1.46503 2.90798 2.16593 0.25575 -1.62804 0.08979 0.16407 1.88191 2.77768 -1.78767 2.09067 0.23868 -0.68119 -2.53317 -0.36994 1.67307 0.04528 1.86355 -1.80974 0.00852 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 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0.00021 0.00005 0.00058 0.00042 0.00003 -0.00035 0.00125 0.00086 -0.00001 -0.00010 -0.00030 -0.00024 -0.00040 -0.00034 3.44449 3.44383 1.82348 1.87005 3.41502 1.86197 1.85531 3.40194 1.86787 1.82410 3.42472 3.45138 3.31177 1.85692 1.85262 3.40927 3.44833 1.85240 3.44856 3.52100 1.82362 3.48766 1.83579 1.85656 3.53769 3.44137 1.82337 1.87146 3.39289 3.26697 1.85592 1.85427 3.40337 3.54957 1.82403 1.85548 1.85301 1.85129 3.45426 1.85992 1.82385 1.85165 1.84997 1.85194 1.84985 3.52620 1.83858 1.84917 1.84843 1.84981 3.29693 1.48556 2.08920 1.73829 2.14225 2.09519 1.85580 2.90317 1.85676 1.70757 1.79750 2.04471 2.12559 1.86631 1.70982 1.70073 1.82460 1.78955 1.73679 1.82451 1.91555 1.69994 2.41842 1.83591 1.62613 1.94617 1.70421 2.16143 2.13453 1.80980 1.60060 1.89219 2.11851 1.74304 1.59660 1.85996 2.15250 1.94909 1.80044 1.75423 1.54103 1.75480 1.77309 2.68070 1.94846 1.78990 1.82997 1.85635 2.06900 2.32668 1.58182 1.92806 1.83598 2.01192 1.62181 1.82385 2.94043 1.71859 1.83106 1.82485 1.73538 1.57157 1.82020 1.81491 1.79184 1.80998 3.00136 2.96241 3.06102 2.99946 2.94194 2.96902 3.24194 2.97203 3.02969 3.03113 2.94654 2.97599 3.02447 2.99225 3.04968 3.00192 3.11653 2.97198 3.03943 2.92153 2.93459 3.29264 3.23746 2.97031 3.17562 3.08056 3.30406 3.14266 3.01671 3.08404 3.00628 3.22408 3.18113 3.10935 3.32761 3.27688 3.16741 3.16375 1.46555 -3.04028 -0.09113 -2.61571 -0.83836 2.11079 -0.62404 1.15331 -2.18073 -1.72267 0.05387 2.43685 -2.06980 -0.02429 1.75226 1.47159 -0.40061 -0.06054 -1.93274 -2.63579 1.77519 1.38672 -0.62699 -2.92200 1.34748 -0.45452 -2.46823 -2.18763 0.52183 2.02919 -1.54453 -0.42569 2.28377 1.04086 2.88138 -3.12794 -1.28742 -1.25586 0.58466 1.46519 -2.88157 -0.25672 -0.36818 1.56825 -2.09009 2.01399 0.03657 0.16743 2.12538 -1.52408 2.87362 -1.37288 0.57878 1.14829 -3.09821 -1.14655 1.27501 -0.66409 2.99336 1.05425 -1.81070 2.65143 -0.05213 0.04153 -1.77953 1.80010 2.30313 0.48208 -2.22149 1.63024 -0.20332 -2.49775 1.58555 -0.13040 -0.27927 -1.99522 -2.31926 -0.49482 -0.48849 1.33595 1.13641 2.96085 1.08731 2.91966 -0.62344 1.20891 -2.43790 -0.60555 0.95030 -1.88084 -1.31521 2.13683 2.69950 -0.13164 -0.09088 1.76739 2.11322 -2.31169 -1.71395 0.14432 0.36008 -1.55020 -1.46531 2.90760 2.16511 0.25484 -1.62785 0.08982 0.16428 1.88195 2.77826 -1.78725 2.09070 0.23833 -0.67994 -2.53231 -0.36995 1.67297 0.04498 1.86331 -1.81014 0.00819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001715 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.332781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 20 23 23 26 26 26 29 29 32 32 35 35 36 38 38 41 41 41 22 37 43 45 6 10 12 14 5 8 25 28 32 7 9 23 17 11 21 34 13 33 15 16 44 29 18 19 27 35 21 22 30 40 24 25 27 28 42 30 31 33 34 36 37 38 39 40 42 44 45 1.8228 1.8223 0.9649 0.9896 1.8071 0.9853 0.9818 1.8001 0.9884 0.9653 1.8123 1.8262 1.7528 0.9827 0.9804 1.804 1.8248 0.9803 1.8249 1.8633 0.965 1.8457 0.9715 0.9824 1.872 1.8211 0.9649 0.9904 1.7955 1.7287 0.9821 0.9812 1.801 1.8781 0.9652 0.9819 0.9806 0.9797 1.8277 0.9842 0.9651 0.9798 0.979 0.98 0.9789 1.8658 0.9729 0.9786 0.9782 0.9789 1.7448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 37 37 43 12 5 5 5 8 8 25 2 2 7 2 2 2 11 11 21 3 3 13 3 3 3 15 15 16 9 9 9 18 18 19 21 21 21 22 22 30 7 7 24 27 27 28 16 16 30 5 5 33 10 19 19 36 36 36 39 42 42 44 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 38 38 38 41 41 41 37 43 45 43 45 45 14 8 25 28 25 28 28 7 9 9 11 21 34 21 34 34 13 33 33 15 16 44 16 44 44 18 19 27 19 27 27 22 30 40 30 40 40 24 25 25 28 42 42 30 31 31 33 34 34 32 36 37 37 39 40 40 44 45 45 85.108 119.7123 99.5974 122.7447 120.0436 106.3273 166.3314 106.3849 97.8332 103.0115 117.1668 121.795 106.8944 97.939 97.4344 104.5385 102.5321 99.4981 104.5489 109.7402 97.4053 138.5727 105.1904 93.1875 111.5001 97.6604 123.8228 122.3076 103.6923 91.7093 108.4169 121.3738 99.8772 91.4836 106.5704 123.3313 111.664 103.1587 100.531 88.2857 100.54 101.5948 153.5839 111.6404 102.5612 104.8484 106.3561 118.5711 133.3038 90.6249 110.4682 105.1945 115.2813 92.9183 104.4972 168.4738 98.4563 104.9073 104.5583 99.4388 90.0333 104.2874 103.9869 102.6622 103.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 6 6 14 17 10 1 4 17 4 20 12 35 1 20 26 14 1 6 4 6 6 14 17 10 1 4 17 4 20 12 35 1 20 26 14 2 5 7 9 16 19 21 22 25 27 28 30 33 36 37 40 42 44 45 2 5 7 9 16 19 21 22 25 27 28 30 33 36 37 40 42 44 10 32 23 17 29 35 20 20 23 26 26 29 32 38 35 38 41 41 41 10 32 23 17 29 35 20 20 23 26 26 29 32 38 35 38 41 41 4 1 3 3 1 2 14 3 2 1 2 5 1 3 2 2 3 2 2 4 1 3 3 1 2 14 3 2 1 2 5 1 3 2 2 3 2 -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 -2 171.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7322 175.4035 171.8666 168.5749 170.1128 185.7282 170.2986 173.6006 173.6587 168.8167 170.5061 173.2765 171.4554 174.7408 171.9898 178.5651 170.2952 174.1469 167.3996 168.1294 188.6563 185.4783 170.1689 181.9529 176.4988 189.3059 180.0747 172.8163 176.6682 172.2337 184.7342 182.2678 178.144 190.6503 187.7702 181.477 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 37 37 37 43 43 43 45 45 45 22 22 43 43 45 45 22 22 37 37 43 43 5 5 8 8 28 28 5 5 8 8 25 25 8 8 25 25 28 28 7 7 7 9 9 9 14 14 12 12 12 2 2 2 7 7 7 2 2 9 9 2 2 2 11 11 11 34 34 34 2 11 21 3 3 13 13 3 3 15 15 44 44 3 3 15 15 16 16 9 9 18 18 19 19 9 9 18 18 27 27 21 21 22 22 40 40 21 21 22 22 30 30 27 27 28 28 5 33 19 19 37 1 1 1 1 1 1 1 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 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 32 32 35 35 35 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 41 41 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 10 10 10 10 10 10 12 12 14 14 14 17 17 17 17 17 17 23 23 23 23 20 20 20 20 20 20 20 20 20 34 34 34 32 32 32 32 29 29 29 29 29 29 41 41 41 41 41 41 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 34 34 38 38 38 21 30 40 21 30 40 21 30 40 19 36 19 36 19 36 42 44 42 44 42 44 7 24 7 24 7 24 27 42 27 42 27 42 33 34 33 34 33 34 11 21 34 11 21 34 13 33 15 16 44 18 19 27 18 19 27 24 25 24 25 22 30 40 22 30 40 22 30 40 32 32 32 5 34 5 34 30 31 30 31 30 31 42 45 42 45 42 45 28 42 28 42 28 42 36 37 36 37 36 37 16 31 16 31 16 31 36 39 36 39 36 39 44 45 44 45 10 10 39 40 39 83.962 -174.179 -5.2227 -149.8783 -48.0192 120.937 -35.7606 66.0984 -124.9453 -98.6966 3.0804 139.62 -118.6031 -1.3907 100.3863 84.3117 -22.952 -3.4628 -110.7265 -151.0145 101.7218 79.4498 -35.9326 -167.4216 77.196 -26.0611 -141.4435 -125.3574 29.952 116.2338 -88.4568 -24.413 130.8965 59.6471 165.0974 -179.1969 -73.7466 -71.9727 33.4775 83.939 -165.1264 -14.7269 -21.0982 89.8363 -119.7642 115.383 2.0871 9.6368 121.8226 -87.2936 164.6491 -78.6502 33.1626 65.8242 -177.4751 -65.6623 73.0625 -38.0468 171.5025 60.3932 -103.7521 151.9104 -2.988 2.3653 -101.9722 103.1294 131.9348 27.5974 -127.3011 93.4264 -11.6313 -143.0865 90.8105 -7.4969 -16.0416 -114.3491 -132.8774 -28.3471 -27.9773 76.553 65.1239 169.6542 62.3174 167.2991 -35.725 69.2567 -139.6868 -34.705 54.4776 -107.773 -75.3198 122.4296 154.7062 -7.5444 -5.2104 101.2588 121.0711 -132.4596 -98.2129 8.2564 20.6502 -88.7945 -83.9403 166.615 124.0984 14.6536 -93.2799 5.1447 9.4008 107.8254 159.1493 -102.4261 119.7867 13.6755 -39.0291 -145.1402 -21.1961 95.86 2.5945 106.7736 -103.6907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0492480396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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:2.3653,1.4961,-1.7155;-1.0587,-1.0003,-.5638;-1.5098,2.7602,2.8197;-.4731,-1.9159,2.8577;-1.1669,-1.2158,2.7671;-1.0085,-2.5974,-1.0745;-1.3321,-3.0569,-.269;-.4138,-2.1071,3.7992;-.0348,-2.683,-1.0323;-.9635,-.0752,-.2129;-.0964,-.0824,.2093;-2.0887,2.4008,3.5135;-1.4919,2.2215,4.2465;-.3448,2.8184,1.3014;-.7413,1.9685,1.0831;-.5218,3.3586,.4953;1.7418,-2.5077,-.7984;2.2563,-3.3203,-.8249;2.0477,-1.9666,-1.574;-.3093,1.6038,-2.3048;-.6223,1.0375,-1.5667;.6633,1.6301,-2.1662;-1.8213,-3.7463,1.2945;-2.7277,-3.4354,1.3916;-1.3085,-3.1704,1.8976;1.8819,-1.0696,1.5727;1.8603,-1.5808,.74;1.0647,-1.3191,2.0423;-.835,4.0396,-1.0723;-.677,3.2213,-1.5887;-1.7898,4.157,-1.0968;-2.3729,-.1264,2.2987;-2.276,.7433,2.7343;-2.0285,-.0019,1.3972;2.4362,-1.0111,-2.8765;1.5689,-.9682,-3.327;2.531,-.1249,-2.4752;-.1605,-.7592,-3.9026;-.5958,-1.3893,-3.319;-.2868,.0977,-3.4545;2.2154,1.5571,.9237;2.0505,.6224,1.1855;2.9158,2.2333,-1.9978;1.378,2.0232,1.0935;2.3435,1.5296,-.7207; 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0.2825043 0.2759560 0.1893995 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= 1.31D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 -2.07746159e+00 -2.17601092e-01 5.20730991e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000185799 -0.001239843 -0.001120678 -0.000075660 0.000535774 -0.000170893 0.002342005 0.001917798 -0.003172447 0.002152317 -0.000501744 -0.001675210 -0.000853674 0.000537049 0.000201923 -0.002337706 -0.000491359 -0.002958761 -0.000046539 -0.000953715 0.000768554 0.000602612 -0.000885729 0.002738825 0.002689861 -0.000276698 0.000154291 -0.003149913 0.002574985 0.001283758 0.003622422 -0.000108828 0.002003514 -0.002867820 -0.001085492 -0.000302852 0.001463647 -0.000277070 0.003750218 0.001477334 0.000958921 0.002316226 -0.001775100 -0.004701857 -0.001231580 0.000474698 0.000626401 -0.000232879 -0.001514103 0.000955465 0.001351605 0.001477800 -0.002601859 0.000219492 0.000567634 -0.000367614 -0.000347963 -0.000860470 0.001048269 -0.002051542 -0.001128685 -0.001363053 0.001371283 0.001484071 -0.000008422 -0.000290941 -0.000345400 -0.002614943 -0.002003076 -0.002852411 -0.000124752 0.000368255 0.001968951 0.002137302 0.002259092 0.001717823 0.002375150 0.000566210 0.000033774 -0.001913498 -0.002664556 -0.002921992 -0.001290584 0.002184100 0.001671406 0.002456040 0.000403295 0.000737943 -0.003123477 -0.001907013 -0.003333717 0.001579243 -0.000229066 -0.002198802 -0.001147864 0.000762037 -0.000420425 0.002438621 0.001158210 0.001928198 0.000148712 -0.003940112 0.001915204 -0.001104955 -0.001322468 -0.001682516 -0.000073866 -0.001539242 0.000273019 0.002788944 0.001064337 0.001565557 -0.000602550 -0.002702468 -0.002151080 -0.003366976 0.002196289 -0.000321095 0.004038856 0.001484117 0.001597611 0.000179174 0.001011714 -0.000141599 -0.001694570 0.000543992 0.001701608 0.001685494 -0.000931233 -0.002790606 0.002542834 0.000833093 0.000489616 0.000396286 -0.000199448 0.004701857 0.001773699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22645602076 -1147.22645649940 -0.000000478643 -1147.22645649406 0.000000005346 -1147.22645650818 -0.000000014123 -1147.22645650820 -0.000000000020 -1147.22645651 5 1.143296671503e+03 -5.612037291904e+03 1.870354134677e+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) PT53744.300S Fri Jul 19 00:14:28 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 -0.816454 0.487661 0.366912 -0.775145 0.454255 -0.856288 0.459311 0.341054 0.382923 -0.759405 0.309302 -0.676792 0.302258 -0.732524 0.314142 0.438399 -0.802932 0.336632 0.454176 -0.793229 0.387054 0.406845 -0.699016 0.302562 0.387170 -0.795404 0.404033 0.393806 -0.734825 0.417764 0.313410 -0.838028 0.460982 0.360618 -0.775284 0.390890 0.395461 -0.722688 0.336777 0.389358 -0.810260 0.409624 0.335491 0.383303 0.466101 -0.00000 -19.13076 -19.12849 -19.12829 -19.12665 -19.12599 -19.12453 -19.12361 -19.12327 -19.11997 -19.11845 -19.11730 -19.11683 -19.11612 -19.11532 -19.11492 -1.03217 -1.02494 -1.02314 -1.01880 -1.01705 -1.01478 -1.01239 -1.01206 -1.00611 -1.00323 -0.99988 -0.99895 -0.99697 -0.99285 -0.98938 -0.54713 -0.54465 -0.54275 -0.53807 -0.53421 -0.53315 -0.53145 -0.53041 -0.52892 -0.52778 -0.52604 -0.52434 -0.52048 -0.51715 -0.51259 -0.44327 -0.43857 -0.43371 -0.42618 -0.41531 -0.41294 -0.40751 -0.40541 -0.39807 -0.39554 -0.39127 -0.38462 -0.38284 -0.38228 -0.36513 -0.33054 -0.32986 -0.32853 -0.32785 -0.32664 -0.32467 -0.32336 -0.32242 -0.32180 -0.32010 -0.31906 -0.31668 -0.31615 -0.31570 -0.31436 -0.00176 0.02624 0.02932 0.04688 0.05452 0.06081 0.06820 0.07334 0.08396 0.09615 0.09879 0.10397 0.10597 0.11281 0.11862 0.12358 0.12588 0.13263 0.13551 0.13779 0.14437 0.14925 0.15722 0.15895 0.16516 0.16550 0.16734 0.17413 0.17601 0.18402 0.18442 0.18876 0.19214 0.19805 0.19849 0.20184 0.20212 0.20884 0.21188 0.21775 0.22572 0.22885 0.23187 0.23552 0.23772 0.23873 0.24847 0.24957 0.25336 0.25480 0.25900 0.26141 0.26606 0.26841 0.27334 0.27362 0.27753 0.27844 0.28056 0.28137 0.28464 0.28809 0.28947 0.29120 0.30119 0.30397 0.30818 0.31115 0.31491 0.32702 0.33200 0.34400 0.34714 0.37072 0.37856 0.38919 0.39782 0.41944 0.43585 0.44423 0.45875 0.46228 0.46518 0.48226 0.49405 0.49687 0.50414 0.50801 0.51704 0.52512 0.52684 0.53465 0.54009 0.54893 0.55513 0.56321 0.56848 0.56963 0.57882 0.58142 0.59183 0.59392 0.60128 0.60808 0.61650 0.62125 0.62745 0.64150 0.64492 0.65425 0.66190 0.67178 0.67792 0.68028 0.68778 0.69191 0.70930 0.71106 0.73833 0.75645 0.93421 0.94512 0.95451 0.96303 0.96486 0.97052 0.98202 0.98563 0.99094 0.99930 1.00204 1.00617 1.01604 1.01815 1.02461 1.03215 1.03612 1.04388 1.05149 1.05580 1.06043 1.06352 1.06892 1.07078 1.07568 1.08474 1.08673 1.09131 1.09517 1.10269 1.10577 1.10977 1.12014 1.12362 1.13001 1.13453 1.13860 1.14117 1.14957 1.16644 1.17115 1.17919 1.19496 1.20295 1.23734 1.24938 1.26192 1.26826 1.27261 1.27321 1.28354 1.29211 1.29577 1.30990 1.31652 1.32147 1.32519 1.34062 1.34229 1.34803 1.35172 1.35916 1.36214 1.36798 1.38028 1.38152 1.38877 1.39834 1.40534 1.41825 1.42748 1.43558 1.44808 1.45310 1.45855 1.46649 1.47462 1.48122 1.48785 1.49078 1.50352 1.50800 1.52135 1.53652 1.54171 1.54803 1.56668 1.57649 1.57951 1.59045 1.59494 1.59968 1.61131 1.61548 1.62854 1.63442 1.64542 1.64840 1.66250 1.67296 1.68524 1.69738 1.70402 1.71725 1.72416 1.73051 1.75094 1.76597 1.76984 1.77219 1.78216 1.78732 1.78900 1.80064 1.81118 1.83163 1.83953 1.84949 1.86152 1.88982 2.02411 2.03239 2.03494 2.04926 2.05180 2.06279 2.15344 2.20041 2.21092 2.22183 2.25095 2.26220 2.28776 2.29673 2.31109 2.31768 2.32837 2.34651 2.35521 2.37129 2.37661 2.38894 2.39934 2.40871 2.42094 2.44112 2.46957 2.48223 2.49623 2.53336 2.56443 2.56955 2.57398 2.57529 2.59368 2.60297 2.67918 2.68387 2.69463 2.69812 2.70399 2.71657 2.71977 2.72278 2.73783 2.74124 2.75285 2.76641 2.77498 2.78456 2.79829 2.80646 2.80978 2.82206 2.83942 2.84929 2.85848 2.87905 2.93307 2.93935 3.05908 3.07320 3.07579 3.08232 3.08920 3.09384 3.09529 3.09796 3.10429 3.11218 3.11369 3.11902 3.12529 3.12908 3.13249 3.13692 3.14435 3.14734 3.15412 3.15781 3.16390 3.16748 3.16953 3.18131 3.18295 3.19189 3.19620 3.20121 3.21169 3.22953 3.29871 3.31020 3.31243 3.31647 3.31765 3.32437 3.33295 3.34831 3.35058 3.35319 3.36636 3.36670 3.37293 3.39477 3.41786 3.68922 3.69468 3.70013 3.71146 3.71506 3.72327 3.72890 3.73600 3.74248 3.75214 3.76556 3.77910 3.78301 3.80153 3.86049 3.89990 3.90591 3.90719 3.92260 3.92868 3.93313 3.93479 3.94171 3.94900 3.95419 3.95617 3.96570 3.97665 4.00589 4.07628 5.00344 5.00744 5.01781 5.02651 5.02836 5.03103 5.04110 5.04594 5.05790 5.05981 5.07171 5.11019 5.14185 5.21311 5.25661 5.35284 5.38091 5.38848 5.40826 5.41580 5.42877 5.44173 5.45148 5.45865 5.46820 5.47450 5.47580 5.51221 5.54470 5.57812 5.65054 5.66024 5.66394 5.66952 5.67765 5.68552 5.70018 5.70441 5.71863 5.74252 5.75023 5.75979 5.79337 5.80880 5.82106 49.87618 49.88040 49.88539 49.90745 49.90895 49.92078 49.92590 49.93573 49.93962 49.94856 49.95329 49.95949 49.96355 49.97287 49.99437 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 -0.790000 0.455149 0.399129 -0.739995 0.404853 -0.847803 0.455234 0.350359 0.384572 -0.777446 0.347633 -0.720619 0.311127 -0.759817 0.349252 0.424026 -0.783243 0.356540 0.416279 -0.769108 0.379478 0.390958 -0.710794 0.310314 0.388229 -0.795860 0.407187 0.400049 -0.743543 0.411642 0.318636 -0.811659 0.437740 0.361810 -0.762189 0.370009 0.402091 -0.750499 0.379259 0.376924 -0.756694 0.375114 0.347523 0.381627 0.426526 -0.00000 -2.05437672e+00 -7.59583100e-02 1.26095539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2217 -0.1931 3.2050 6.1299 -109.4963 -112.8964 -112.3216 16.1800 -0.1942 -12.5704 2.0751 -1.3250 -0.7502 16.1800 -0.1942 -12.5704 -109.7664 -31.4837 -20.5885 0.4768 6.3351 104.7614 -32.6755 8.5868 29.3283 -31.2905 -3193.2052 -3376.7714 -1316.3030 457.5702 -117.4964 -130.9080 -221.7208 81.4647 -147.3493 -1124.0881 -715.2995 -587.1204 124.8491 3.3231 104.5003 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2264565 7.95E-9 1.318E-5 0.1835032,2.8582143,-3.0417175,-2.3244156,0.0694299,-14.8245075 C01[X(H30O15)] 0.1195356 -0.4024575 2.3748644 0.000023353 0.000015254 0.000009491 -0.000000653 0.000013357 0.000011183 0.000010161 -0.000001400 0.000031783 -0.000022371 -0.000013994 0.000027834 0.000006765 0.000017482 -0.000019071 -0.000000639 0.000004625 0.000006446 0.000000173 0.000004709 -0.000010041 0.000000120 -0.000001460 -0.000016665 -0.000001194 -0.000003371 0.000003791 0.000042757 -0.000014591 -0.000002424 -0.000033811 0.000005012 -0.000014619 0.000004909 0.000002882 -0.000011842 -0.000001189 0.000001679 -0.000007990 -0.000006115 -0.000008835 -0.000035026 -0.000002133 0.000014838 0.000014561 -0.000004514 -0.000001710 0.000013676 0.000033732 -0.000004817 -0.000025274 -0.000017134 0.000006420 0.000007936 -0.000012280 -0.000001687 0.000009499 -0.000007363 0.000013493 0.000007551 0.000006233 0.000014205 -0.000010207 0.000008095 -0.000005045 0.000001049 -0.000002891 0.000021855 0.000018186 0.000008763 -0.000002421 -0.000007329 -0.000011632 -0.000014879 -0.000001222 0.000004517 -0.000013001 0.000017408 -0.000014188 -0.000001742 -0.000012671 0.000005570 0.000028026 -0.000012414 -0.000007089 -0.000003576 -0.000004608 0.000004944 -0.000002257 0.000006756 0.000011784 -0.000000308 0.000005310 0.000009469 0.000013054 -0.000008592 0.000007880 -0.000017217 -0.000000467 -0.000015361 -0.000021152 0.000014281 -0.000008752 0.000007317 0.000011150 0.000017598 -0.000002922 0.000005945 -0.000008879 -0.000021768 -0.000016691 0.000007765 0.000017232 0.000004355 -0.000006063 -0.000005873 -0.000002330 -0.000016899 -0.000017180 -0.000004145 -0.000016088 0.000011586 -0.000006779 -0.000002727 -0.000004307 -0.000006912 -0.000011748 -0.000010762 -0.000002381 0.000030479 -0.000010240 0.000007611 -0.000013356 -0.000006513 0.000003901 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:2.5224,1.5696,-1.7325;-.9692,-.8254,-.4557;-1.4282,2.6731,2.6486;-.5328,-2.1313,2.9167;-1.1943,-1.3972,2.8964;-.8905,-2.4804,-1.177;-1.309,-2.9715,-.4359;-.4612,-2.4079,3.8387;.0715,-2.6258,-1.0563;-.784,.0112,.0309;.0546,-.1941,.4952;-1.9967,2.4358,3.4132;-1.4145,2.472,4.182;-.4698,2.7059,1.1252;-.7784,1.8603,.7599;-.6248,3.345,.3953;1.8795,-2.5875,-.8122;2.4097,-3.3924,-.8581;2.1438,-2.0305,-1.5872;-.2256,1.6197,-2.1954;-.4512,1.1151,-1.3836;.7531,1.6785,-2.1572;-1.8278,-3.7908,1.0853;-2.7708,-3.6691,1.2513;-1.3796,-3.2585,1.778;1.5107,-.9739,1.4055;1.704,-1.6055,.6807;.8883,-1.4293,2.0096;-.8298,4.1454,-1.2275;-.676,3.2865,-1.6827;-1.7589,4.3531,-1.3864;-2.3368,-.1684,2.3892;-2.2374,.702,2.828;-1.9044,-.0547,1.5183;2.3211,-.9528,-2.9271;1.3901,-.9489,-3.2331;2.4515,-.07,-2.5246;-.4475,-.8684,-3.5456;-.7584,-1.431,-2.8152;-.4708,.0384,-3.1786;2.1867,1.7088,.9741;2.0005,.7743,1.1952;3.1273,2.2634,-2.0219;1.316,2.1489,1.0545;2.4608,1.6471,-.7479; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF83 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5224,1.5696,-1.7325;-.9692,-.8254,-.4557;-1.4282,2.6731,2.6486;-.5328,-2.1313,2.9167;-1.1943,-1.3972,2.8964;-.8905,-2.4804,-1.177;-1.309,-2.9715,-.4359;-.4612,-2.4079,3.8387;.0715,-2.6258,-1.0563;-.784,.0112,.0309;.0546,-.1941,.4952;-1.9967,2.4358,3.4132;-1.4145,2.472,4.182;-.4698,2.7059,1.1252;-.7784,1.8603,.7599;-.6248,3.345,.3953;1.8795,-2.5875,-.8122;2.4097,-3.3924,-.8581;2.1438,-2.0305,-1.5872;-.2256,1.6197,-2.1954;-.4512,1.1151,-1.3836;.7531,1.6785,-2.1572;-1.8278,-3.7908,1.0853;-2.7708,-3.6691,1.2513;-1.3796,-3.2585,1.778;1.5107,-.9739,1.4055;1.704,-1.6055,.6807;.8883,-1.4293,2.0096;-.8298,4.1454,-1.2275;-.676,3.2865,-1.6827;-1.7589,4.3531,-1.3864;-2.3368,-.1684,2.3892;-2.2374,.702,2.828;-1.9044,-.0547,1.5183;2.3211,-.9528,-2.9271;1.3901,-.9489,-3.2331;2.4515,-.07,-2.5246;-.4475,-.8684,-3.5456;-.7584,-1.431,-2.8152;-.4708,.0384,-3.1786;2.1867,1.7088,.9741;2.0005,.7743,1.1952;3.1273,2.2634,-2.0219;1.316,2.1489,1.0545;2.4608,1.6471,-.7479; Optimization 15-agua/ CONF83 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/CONF83/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 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 20 23 23 26 26 26 29 29 32 32 35 35 36 38 38 41 41 41 22 37 43 45 6 10 12 14 5 8 25 28 32 7 9 23 17 11 21 34 13 33 15 16 44 29 18 19 27 35 21 22 30 40 24 25 27 28 42 30 31 33 34 36 37 38 39 40 42 44 45 1.8228 1.8223 0.9649 0.9896 1.8071 0.9853 0.9818 1.8001 0.9884 0.9653 1.8123 1.8262 1.7528 0.9827 0.9804 1.804 1.8248 0.9803 1.8249 1.8633 0.965 1.8457 0.9715 0.9824 1.872 1.8211 0.9649 0.9904 1.7955 1.7287 0.9821 0.9812 1.801 1.8781 0.9652 0.9819 0.9806 0.9797 1.8277 0.9842 0.9651 0.9798 0.979 0.98 0.9789 1.8658 0.9729 0.9786 0.9782 0.9789 1.7448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 37 37 43 12 5 5 5 8 8 25 2 2 7 2 2 2 11 11 21 3 3 13 3 3 3 15 15 16 9 9 9 18 18 19 21 21 21 22 22 30 7 7 24 27 27 28 16 16 30 5 5 33 10 19 19 36 36 36 39 42 42 44 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 38 38 38 41 41 41 37 43 45 43 45 45 14 8 25 28 25 28 28 7 9 9 11 21 34 21 34 34 13 33 33 15 16 44 16 44 44 18 19 27 19 27 27 22 30 40 30 40 40 24 25 25 28 42 42 30 31 31 33 34 34 32 36 37 37 39 40 40 44 45 45 85.108 119.7123 99.5974 122.7447 120.0436 106.3273 166.3314 106.3849 97.8332 103.0115 117.1668 121.795 106.8944 97.939 97.4344 104.5385 102.5321 99.4981 104.5489 109.7402 97.4053 138.5727 105.1904 93.1875 111.5001 97.6604 123.8228 122.3076 103.6923 91.7093 108.4169 121.3738 99.8772 91.4836 106.5704 123.3313 111.664 103.1587 100.531 88.2857 100.54 101.5948 153.5839 111.6404 102.5612 104.8484 106.3561 118.5711 133.3038 90.6249 110.4682 105.1945 115.2813 92.9183 104.4972 168.4738 98.4563 104.9073 104.5583 99.4388 90.0333 104.2874 103.9869 102.6622 103.6868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 4 6 6 14 17 10 1 4 17 4 20 12 35 1 20 26 14 1 6 4 6 6 14 17 10 1 4 17 4 20 12 35 1 20 26 14 1 2 5 7 9 16 19 21 22 25 27 28 30 33 36 37 40 42 44 45 2 5 7 9 16 19 21 22 25 27 28 30 33 36 37 40 42 44 45 10 32 23 17 29 35 20 20 23 26 26 29 32 38 35 38 41 41 41 10 32 23 17 29 35 20 20 23 26 26 29 32 38 35 38 41 41 41 4 1 3 3 1 2 14 3 2 1 2 5 1 3 2 2 3 2 2 4 1 3 3 1 2 14 3 2 1 2 5 1 3 2 2 3 2 2 -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 -2 171.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7322 175.4035 171.8666 168.5749 170.1128 185.7282 170.2986 173.6006 173.6587 168.8167 170.5061 173.2765 171.4554 174.7408 171.9898 178.5651 170.2952 174.1469 167.3996 168.1294 188.6563 185.4783 170.1689 181.9529 176.4988 189.3059 180.0747 172.8163 176.6682 172.2337 184.7342 182.2678 178.144 190.6503 187.7702 181.477 181.2747 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 37 37 37 43 43 43 45 45 45 22 22 43 43 45 45 22 22 37 37 43 43 5 5 8 8 28 28 5 5 8 8 25 25 8 8 25 25 28 28 7 7 7 9 9 9 14 14 12 12 12 2 2 2 7 7 7 2 2 9 9 2 2 2 11 11 11 34 34 34 2 11 21 3 3 13 13 3 3 15 15 44 44 3 3 15 15 16 16 9 9 18 18 19 19 9 9 18 18 27 27 21 21 22 22 40 40 21 21 22 22 30 30 27 27 28 28 5 33 19 19 37 37 1 1 1 1 1 1 1 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 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 32 32 35 35 35 35 20 20 20 20 20 20 20 20 20 35 35 35 35 35 35 41 41 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 10 10 10 10 10 10 12 12 14 14 14 17 17 17 17 17 17 23 23 23 23 20 20 20 20 20 20 20 20 20 34 34 34 32 32 32 32 29 29 29 29 29 29 41 41 41 41 41 41 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 34 34 38 38 38 38 21 30 40 21 30 40 21 30 40 19 36 19 36 19 36 42 44 42 44 42 44 7 24 7 24 7 24 27 42 27 42 27 42 33 34 33 34 33 34 11 21 34 11 21 34 13 33 15 16 44 18 19 27 18 19 27 24 25 24 25 22 30 40 22 30 40 22 30 40 32 32 32 5 34 5 34 30 31 30 31 30 31 42 45 42 45 42 45 28 42 28 42 28 42 36 37 36 37 36 37 16 31 16 31 16 31 36 39 36 39 36 39 44 45 44 45 10 10 39 40 39 40 83.962 -174.179 -5.2227 -149.8783 -48.0192 120.937 -35.7606 66.0984 -124.9453 -98.6966 3.0804 139.62 -118.6031 -1.3907 100.3863 84.3117 -22.952 -3.4628 -110.7265 -151.0145 101.7218 79.4498 -35.9326 -167.4216 77.196 -26.0611 -141.4435 -125.3574 29.952 116.2338 -88.4568 -24.413 130.8965 59.6471 165.0974 -179.1969 -73.7466 -71.9727 33.4775 83.939 -165.1264 -14.7269 -21.0982 89.8363 -119.7642 115.383 2.0871 9.6368 121.8226 -87.2936 164.6491 -78.6502 33.1626 65.8242 -177.4751 -65.6623 73.0625 -38.0468 171.5025 60.3932 -103.7521 151.9104 -2.988 2.3653 -101.9722 103.1294 131.9348 27.5974 -127.3011 93.4264 -11.6313 -143.0865 90.8105 -7.4969 -16.0416 -114.3491 -132.8774 -28.3471 -27.9773 76.553 65.1239 169.6542 62.3174 167.2991 -35.725 69.2567 -139.6868 -34.705 54.4776 -107.773 -75.3198 122.4296 154.7062 -7.5444 -5.2104 101.2588 121.0711 -132.4596 -98.2129 8.2564 20.6502 -88.7945 -83.9403 166.615 124.0984 14.6536 -93.2799 5.1447 9.4008 107.8254 159.1493 -102.4261 119.7867 13.6755 -39.0291 -145.1402 -21.1961 95.86 2.5945 106.7736 -103.6907 0.4884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00024 0.00056 0.00080 0.00085 0.00090 0.00099 0.00103 0.00116 0.00148 0.00160 0.00194 0.00214 0.00223 0.00252 0.00256 0.00286 0.00307 0.00317 0.00339 0.00367 0.00394 0.00428 0.00447 0.00474 0.00493 0.00533 0.00546 0.00577 0.00606 0.00613 0.00630 0.00667 0.00682 0.00691 0.00735 0.00772 0.00800 0.00811 0.00835 0.00871 0.00919 0.00933 0.00946 0.00981 0.01005 0.01028 0.01051 0.01058 0.01085 0.01103 0.01110 0.01148 0.01185 0.01197 0.01218 0.01274 0.01293 0.01305 0.01342 0.01365 0.01395 0.01428 0.01478 0.01515 0.01556 0.01586 0.01626 0.01669 0.01721 0.01768 0.01800 0.01867 0.01884 0.01934 0.02080 0.02111 0.02241 0.02502 0.02879 0.03114 0.03171 0.03836 0.04020 0.04077 0.04307 0.04336 0.04590 0.04627 0.04794 0.05244 0.05324 0.05576 0.06084 0.06276 0.06600 0.06763 0.07011 0.07530 0.34273 0.36597 0.37649 0.39967 0.40469 0.41809 0.42401 0.42750 0.43231 0.43694 0.44048 0.44693 0.44908 0.45237 0.45532 0.45780 0.46138 0.46355 0.46802 0.47141 0.47295 0.47548 0.48281 0.49474 0.52652 0.52690 0.52692 0.52717 0.52737 0.52793 Angle between quadratic step and forces= 75.96 degrees. 1 2 3 0.00228148 0.00000437 0.00000000 0.00000607 0.00000096 0.00000096 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 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 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 3.44464 3.44362 1.82349 1.87004 3.41497 1.86200 1.85533 3.40169 1.86783 1.82411 3.42476 3.45100 3.31233 1.85694 1.85262 3.40898 3.44837 1.85244 3.44862 3.52115 1.82362 3.48781 1.83581 1.85655 3.53756 3.44139 1.82337 1.87150 3.39307 3.26671 1.85597 1.85425 3.40345 3.54904 1.82403 1.85548 1.85300 1.85132 3.45378 1.85991 1.82385 1.85163 1.84998 1.85198 1.84987 3.52577 1.83858 1.84919 1.84844 1.84983 3.29712 1.48542 2.08937 1.73830 2.14230 2.09516 1.85576 2.90303 1.85677 1.70751 1.79789 2.04495 2.12572 1.86566 1.70936 1.70055 1.82454 1.78952 1.73657 1.82472 1.91533 1.70004 2.41855 1.83592 1.62643 1.94604 1.70450 2.16111 2.13467 1.80977 1.60063 1.89223 2.11837 1.74319 1.59669 1.86000 2.15254 1.94890 1.80046 1.75460 1.54088 1.75475 1.77316 2.68055 1.94849 1.79003 1.82995 1.85626 2.06946 2.32659 1.58170 1.92803 1.83599 2.01204 1.62173 1.82382 2.94042 1.71839 1.83098 1.82489 1.73553 1.57138 1.82016 1.81491 1.79179 1.80968 3.00129 2.96239 3.06137 2.99964 2.94219 2.96903 3.24157 2.97227 3.02990 3.03092 2.94641 2.97589 3.02425 2.99246 3.04980 3.00179 3.11655 2.97221 3.03944 2.92167 2.93441 3.29267 3.23721 2.97001 3.17568 3.08049 3.30401 3.14290 3.01621 3.08344 3.00605 3.22422 3.18117 3.10920 3.32748 3.27721 3.16737 3.16384 1.46541 -3.04000 -0.09115 -2.61587 -0.83809 2.11075 -0.62414 1.15364 -2.18071 -1.72258 0.05376 2.43683 -2.07001 -0.02427 1.75207 1.47152 -0.40059 -0.06044 -1.93254 -2.63570 1.77538 1.38666 -0.62714 -2.92206 1.34732 -0.45485 -2.46865 -2.18790 0.52276 2.02866 -1.54386 -0.42609 2.28457 1.04104 2.88149 -3.12758 -1.28712 -1.25616 0.58429 1.46501 -2.88200 -0.25703 -0.36823 1.56794 -2.09028 2.01381 0.03643 0.16819 2.12621 -1.52356 2.87367 -1.37270 0.57880 1.14885 -3.09752 -1.14602 1.27518 -0.66404 2.99328 1.05406 -1.81082 2.65134 -0.05215 0.04128 -1.77975 1.79995 2.30270 0.48166 -2.22182 1.63060 -0.20300 -2.49733 1.58494 -0.13085 -0.27998 -1.99577 -2.31915 -0.49475 -0.48830 1.33610 1.13663 2.96102 1.08764 2.91992 -0.62352 1.20876 -2.43799 -0.60572 0.95081 -1.88099 -1.31458 2.13680 2.70013 -0.13167 -0.09094 1.76730 2.11309 -2.31186 -1.71414 0.14410 0.36041 -1.54976 -1.46503 2.90798 2.16593 0.25575 -1.62804 0.08979 0.16407 1.88191 2.77768 -1.78767 2.09067 0.23868 -0.68119 -2.53317 -0.36994 1.67307 0.04528 1.86355 -1.80974 0.00852 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.016990 0.002282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.838854e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1451.1964134782 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) -0.0503761131 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.422340 0.000000 6.001581 4.699625 0.000000 6.681672 3.642646 4.894403 0.000000 6.636379 3.407940 4.084454 0.988413 0.000000 5.325267 1.807123 6.440731 4.124119 4.225916 0.000000 6.081300 2.172977 6.433493 3.542405 3.687274 0.982650 0.000000 7.467237 4.604820 5.307280 0.965275 1.564286 5.034597 4.394208 0.000000 4.905569 2.164550 6.637270 4.049029 4.328479 0.980365 1.552540 4.928769 0.000000 4.058385 0.985326 3.788545 3.602882 3.219092 2.770992 3.064298 4.522738 2.977814 0.000000 3.763381 1.533286 3.880220 3.156146 2.961880 2.986137 3.231222 4.043003 2.884585 0.980271 0.000000 6.902887 5.163246 0.981798 4.821611 3.950028 6.816369 6.672904 5.099051 7.062114 4.334638 4.431506 0.000000 7.162008 5.707796 1.546513 4.854757 4.083109 7.315732 7.139189 4.983975 7.458916 4.866673 4.781029 0.965018 0.000000 4.290797 3.901073 1.800098 5.158606 4.527337 5.689894 5.947623 5.789077 5.786064 2.925358 3.013544 2.763844 3.207929 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4.852224 6.041382 5.583195 6.211550 4.689079 3.118440 2.241214 3.498653 0.972937 0.000000 3.659876 2.899803 6.466414 6.470255 6.284105 3.244562 4.157512 7.431512 3.449075 3.224896 3.718486 7.178238 7.809667 5.063412 4.350310 4.871327 4.244964 5.045065 3.694550 1.878069 2.093175 2.287077 5.889388 6.217737 6.021942 5.095561 4.725153 5.560498 4.561023 3.581816 4.846344 5.875841 6.296048 4.911729 2.973311 2.107306 2.996577 0.978552 1.540806 0.000000 2.730892 4.292536 4.098917 5.090656 4.977239 5.625444 6.009437 5.671302 5.233056 3.549157 2.897569 4.896718 4.882769 2.841467 2.976661 3.303982 4.662999 5.424808 4.532634 3.984133 3.587469 3.444046 6.809801 7.319519 6.167533 2.799963 3.362072 3.550447 4.459108 4.212167 5.303937 5.097878 4.901305 4.488076 4.724557 5.039680 3.933914 5.831699 5.735084 5.205504 0.000000 3.078312 3.755470 4.180173 4.221761 4.220910 4.957651 5.257820 4.813960 4.511179 3.113108 2.283475 4.863902 4.844130 3.136617 3.015162 3.760345 3.917404 4.663105 3.953399 4.143289 3.574543 3.689479 5.958848 6.520175 5.294179 1.827659 2.452759 2.599270 5.024413 4.664393 5.797007 4.596392 4.542153 4.004981 4.480930 4.790777 3.841027 5.582685 5.344028 5.077287 0.978154 0.000000 0.964947 5.364238 6.537188 7.556393 7.501055 6.273772 7.042787 8.309330 5.845854 4.958356 4.670845 7.471630 7.691573 4.799979 4.812018 4.592514 5.152865 5.818678 4.426511 3.418580 3.812070 2.448962 8.417874 8.983136 8.077322 4.984020 4.929349 5.907837 4.453326 3.953066 5.352142 7.431607 7.398630 6.574581 3.437000 3.847546 2.480743 4.990901 5.420036 4.385729 3.188850 3.719804 0.000000 3.091608 4.043388 3.216640 5.020508 4.718978 5.592724 5.943956 5.627999 5.366703 3.166640 2.719062 4.076709 4.164308 1.871996 2.134621 2.373108 5.122073 5.963197 5.013127 3.635737 3.183736 3.294415 6.720416 7.112668 6.085203 3.148486 3.792859 3.728120 3.714582 3.571269 4.502355 4.527100 4.226755 3.929624 5.146204 5.290073 4.361544 5.777076 5.665127 5.056233 0.978886 1.542031 3.571866 0.000000 0.989581 4.238330 5.264293 6.055293 5.992320 5.334023 5.969990 6.783624 4.905243 3.716395 3.274908 6.148569 6.324680 3.635612 3.579226 3.702703 4.274880 5.040987 3.785546 3.051714 3.027685 2.214370 7.164015 7.721976 6.722643 3.522691 3.632265 4.420517 4.159249 3.660635 5.053219 6.012856 5.979358 5.204473 3.395312 3.749947 2.470965 4.755356 4.910422 4.134056 1.744759 2.179260 1.564378 2.193317 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:2.9521,1.094,1.3572;-.2116,-.8132,-1.074;-2.5466,3.1089,.0445;-3.1186,-1.6672,.9481;-3.3012,-.8927,.3619;.1824,-2.5536,-1.3599;-.7366,-2.9016,-1.3651;-3.9234,-1.8175,1.4594;.5175,-2.757,-.4613;-.4077,.0655,-.6736;-.4378,-.1394,.2845;-3.517,3.0267,-.0798;-3.8941,3.123,.8033;-.7674,2.8526,.139;-.7365,1.9917,-.3101;-.1101,3.3941,-.3508;1.1823,-2.8296,1.2365;1.3476,-3.6728,1.6756;2.0669,-2.4089,1.0907;2.0382,1.2984,-1.268;1.1489,.9314,-1.0703;2.4852,1.2836,-.3946;-2.4288,-3.4569,-1.0784;-3.0058,-3.2384,-1.8207;-2.7251,-2.8708,-.3484;-.6476,-.8986,1.9982;-.0313,-1.6384,1.8127;-1.5407,-1.2142,1.7483;1.3188,3.9745,-1.3192;1.6473,3.0509,-1.4083;1.0425,4.2314,-2.2075;-3.216,.3407,-.8806;-3.4067,1.253,-.5784;-2.2391,.2971,-.9272;3.4802,-1.546,.5946;3.297,-1.5104,-.3675;3.3377,-.629,.9062;2.6959,-1.3277,-2.1244;1.8266,-1.7565,-2.0409;2.514,-.3797,-1.9641;.4799,1.6353,2.3832;.0498,.7586,2.3267;3.6038,1.6902,1.7456;.0627,2.1504,1.6629;2.0862,1.3127,1.7833; 0.2825043 0.2759560 0.1893995 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= 1.31D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22645650823 -1147.22645651 1 1.143296674557e+03 -5.612037283433e+03 1.870354123152e+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. 13775 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= 780000000 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= 6.60D+01 1.27D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.30D+00 1.43D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.40D-02 1.23D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.97D-05 6.11D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.26D-07 2.06D-05. 72 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.50D-10 5.66D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.08D-13 2.43D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.41D-15 2.59D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.14D-15 3.06D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 7.99D-16 2.81D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.11D-15 2.58D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.78D-15 3.00D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 3.92D-16 1.32D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 2.20D-15 3.95D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 7.43D-16 1.95D-09. 3 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 2.26D-15 3.87D-09. 3 vectors produced by pass 16 Test12= 3.26D-14 1.00D-09 XBig12= 4.22D-16 1.34D-09. 3 vectors produced by pass 17 Test12= 3.26D-14 1.00D-09 XBig12= 1.99D-15 3.55D-09. 3 vectors produced by pass 18 Test12= 3.26D-14 1.00D-09 XBig12= 1.46D-15 2.74D-09. 3 vectors produced by pass 19 Test12= 3.26D-14 1.00D-09 XBig12= 2.60D-15 3.90D-09. 3 vectors produced by pass 20 Test12= 3.26D-14 1.00D-09 XBig12= 7.13D-16 2.07D-09. 3 vectors produced by pass 21 Test12= 3.26D-14 1.00D-09 XBig12= 1.68D-15 3.10D-09. 3 vectors produced by pass 22 Test12= 3.26D-14 1.00D-09 XBig12= 1.12D-15 2.38D-09. 3 vectors produced by pass 23 Test12= 3.26D-14 1.00D-09 XBig12= 2.53D-15 4.47D-09. 3 vectors produced by pass 24 Test12= 3.26D-14 1.00D-09 XBig12= 9.99D-16 2.11D-09. 3 vectors produced by pass 25 Test12= 3.26D-14 1.00D-09 XBig12= 1.93D-15 3.30D-09. 1 vectors produced by pass 26 Test12= 3.26D-14 1.00D-09 XBig12= 4.20D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 810 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.393 0.819 171.418 -1.427 -0.916 163.855 158.724 0.949 158.611 -0.900 -0.581 152.703 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19261.900S Fri Jul 19 00:35:37 2024 -19.13076 -19.12849 -19.12829 -19.12665 -19.12599 -19.12453 -19.12361 -19.12327 -19.11997 -19.11845 -19.11730 -19.11683 -19.11611 -19.11532 -19.11492 -1.03217 -1.02494 -1.02314 -1.01880 -1.01705 -1.01478 -1.01239 -1.01206 -1.00611 -1.00323 -0.99988 -0.99895 -0.99697 -0.99285 -0.98938 -0.54713 -0.54465 -0.54275 -0.53807 -0.53421 -0.53315 -0.53145 -0.53041 -0.52892 -0.52778 -0.52604 -0.52434 -0.52048 -0.51715 -0.51259 -0.44327 -0.43857 -0.43371 -0.42618 -0.41531 -0.41294 -0.40751 -0.40541 -0.39807 -0.39554 -0.39127 -0.38462 -0.38284 -0.38228 -0.36513 -0.33054 -0.32986 -0.32853 -0.32785 -0.32664 -0.32467 -0.32336 -0.32242 -0.32180 -0.32010 -0.31906 -0.31668 -0.31615 -0.31570 -0.31436 -0.00176 0.02624 0.02932 0.04688 0.05452 0.06081 0.06820 0.07334 0.08396 0.09615 0.09879 0.10397 0.10597 0.11281 0.11862 0.12358 0.12588 0.13263 0.13551 0.13779 0.14437 0.14925 0.15722 0.15895 0.16516 0.16550 0.16734 0.17413 0.17601 0.18402 0.18442 0.18876 0.19214 0.19805 0.19849 0.20184 0.20212 0.20884 0.21188 0.21775 0.22572 0.22885 0.23187 0.23552 0.23772 0.23873 0.24846 0.24957 0.25336 0.25480 0.25900 0.26141 0.26606 0.26841 0.27334 0.27362 0.27753 0.27844 0.28056 0.28137 0.28464 0.28809 0.28947 0.29120 0.30119 0.30397 0.30818 0.31115 0.31491 0.32702 0.33200 0.34400 0.34714 0.37072 0.37856 0.38919 0.39782 0.41944 0.43585 0.44423 0.45875 0.46228 0.46518 0.48226 0.49405 0.49687 0.50414 0.50801 0.51704 0.52512 0.52684 0.53465 0.54009 0.54893 0.55513 0.56321 0.56848 0.56963 0.57882 0.58142 0.59183 0.59392 0.60128 0.60808 0.61650 0.62125 0.62745 0.64150 0.64492 0.65425 0.66190 0.67178 0.67792 0.68028 0.68778 0.69191 0.70930 0.71106 0.73833 0.75645 0.93421 0.94512 0.95451 0.96303 0.96486 0.97052 0.98202 0.98563 0.99094 0.99930 1.00204 1.00617 1.01604 1.01815 1.02461 1.03215 1.03612 1.04388 1.05149 1.05580 1.06043 1.06352 1.06892 1.07078 1.07568 1.08474 1.08673 1.09131 1.09517 1.10269 1.10577 1.10977 1.12014 1.12362 1.13001 1.13453 1.13860 1.14117 1.14957 1.16644 1.17115 1.17919 1.19496 1.20295 1.23734 1.24938 1.26192 1.26826 1.27261 1.27321 1.28354 1.29211 1.29577 1.30990 1.31652 1.32147 1.32519 1.34062 1.34229 1.34803 1.35172 1.35916 1.36214 1.36798 1.38028 1.38152 1.38877 1.39834 1.40534 1.41825 1.42748 1.43558 1.44808 1.45310 1.45855 1.46649 1.47462 1.48122 1.48785 1.49078 1.50352 1.50800 1.52135 1.53652 1.54171 1.54803 1.56668 1.57649 1.57951 1.59045 1.59494 1.59968 1.61131 1.61548 1.62854 1.63442 1.64542 1.64840 1.66250 1.67296 1.68524 1.69738 1.70402 1.71725 1.72416 1.73051 1.75094 1.76597 1.76984 1.77219 1.78216 1.78732 1.78900 1.80064 1.81118 1.83163 1.83953 1.84949 1.86152 1.88982 2.02411 2.03239 2.03494 2.04926 2.05180 2.06279 2.15344 2.20041 2.21092 2.22183 2.25095 2.26220 2.28776 2.29673 2.31109 2.31768 2.32837 2.34651 2.35521 2.37129 2.37661 2.38894 2.39934 2.40871 2.42094 2.44112 2.46957 2.48223 2.49623 2.53336 2.56443 2.56955 2.57398 2.57529 2.59368 2.60297 2.67918 2.68387 2.69463 2.69812 2.70398 2.71657 2.71977 2.72278 2.73783 2.74124 2.75285 2.76641 2.77498 2.78456 2.79829 2.80646 2.80978 2.82206 2.83942 2.84929 2.85848 2.87905 2.93307 2.93935 3.05908 3.07320 3.07579 3.08232 3.08920 3.09384 3.09529 3.09796 3.10429 3.11218 3.11369 3.11902 3.12529 3.12908 3.13249 3.13692 3.14435 3.14734 3.15412 3.15781 3.16390 3.16748 3.16953 3.18131 3.18295 3.19189 3.19620 3.20121 3.21169 3.22953 3.29871 3.31020 3.31243 3.31647 3.31765 3.32437 3.33295 3.34831 3.35058 3.35319 3.36636 3.36670 3.37293 3.39477 3.41786 3.68922 3.69468 3.70013 3.71146 3.71506 3.72327 3.72890 3.73600 3.74248 3.75214 3.76556 3.77910 3.78301 3.80153 3.86049 3.89990 3.90591 3.90719 3.92260 3.92868 3.93313 3.93479 3.94171 3.94900 3.95419 3.95617 3.96570 3.97665 4.00589 4.07628 5.00344 5.00744 5.01781 5.02651 5.02836 5.03103 5.04110 5.04594 5.05790 5.05981 5.07171 5.11019 5.14185 5.21311 5.25661 5.35284 5.38091 5.38848 5.40826 5.41580 5.42877 5.44173 5.45148 5.45865 5.46820 5.47450 5.47580 5.51221 5.54470 5.57812 5.65054 5.66024 5.66394 5.66952 5.67765 5.68552 5.70018 5.70441 5.71863 5.74252 5.75023 5.75979 5.79337 5.80880 5.82106 49.87618 49.88040 49.88539 49.90745 49.90895 49.92078 49.92590 49.93573 49.93962 49.94856 49.95329 49.95949 49.96355 49.97287 49.99437 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 -0.790001 0.455149 0.399129 -0.739993 0.404853 -0.847803 0.455234 0.350358 0.384573 -0.777445 0.347633 -0.720619 0.311127 -0.759819 0.349252 0.424026 -0.783243 0.356540 0.416279 -0.769108 0.379478 0.390958 -0.710794 0.310314 0.388229 -0.795860 0.407188 0.400049 -0.743542 0.411641 0.318636 -0.811659 0.437740 0.361811 -0.762189 0.370009 0.402091 -0.750500 0.379259 0.376924 -0.756694 0.375114 0.347524 0.381627 0.426526 -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 -0.015951 0.015218 -0.007996 0.025336 -0.010363 0.013460 -0.010424 0.001328 -0.012251 0.011376 -0.013265 -0.012109 0.009912 0.005684 0.000047 0.00000 -2.05437628e+00 -7.59585215e-02 1.26095641e+00 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Gaussian 16 19-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/CONF83/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/ CONF83 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 1451.1964134782 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) -0.0503761131 PCM SMD-Coulomb. 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4.960906 6.437163 6.790375 7.254010 5.850559 0.980028 0.000000 1.822286 4.068508 7.024225 6.539351 6.666423 4.335360 5.188793 7.378479 3.788455 4.123886 3.857527 7.830930 8.147832 5.437047 4.994655 5.445372 3.098036 3.717163 2.194816 3.182901 3.336503 2.465132 6.722230 7.381374 6.584615 4.141009 3.631954 4.985072 5.497251 4.664336 6.211821 6.861795 7.157718 5.943071 0.978908 1.549520 0.000000 4.248694 3.133932 7.202223 6.585092 6.506649 2.899148 3.851691 7.543101 3.090993 3.698426 4.127367 7.857605 8.473996 5.881532 5.108037 5.771887 3.980236 4.664460 3.449826 2.839512 2.933961 3.139340 5.647152 6.020971 5.909501 5.325293 4.799442 5.741040 5.536960 4.559086 5.800450 6.267486 6.803839 5.331778 2.838161 1.865757 3.175598 0.000000 4.575963 2.445158 6.866307 5.778973 5.728352 1.950001 2.887489 6.731860 2.282532 3.190813 3.626341 7.434986 8.038987 5.720541 4.859477 5.756373 3.508335 4.208847 3.207904 3.158333 2.937080 3.519440 4.682523 5.059232 4.982329 4.813744 4.279728 5.098138 5.798518 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3.574543 3.689479 5.958848 6.520175 5.294179 1.827659 2.452759 2.599270 5.024413 4.664393 5.797007 4.596392 4.542153 4.004981 4.480930 4.790777 3.841027 5.582685 5.344028 5.077287 0.978154 0.000000 0.964947 5.364238 6.537188 7.556393 7.501055 6.273772 7.042787 8.309330 5.845854 4.958356 4.670845 7.471630 7.691573 4.799979 4.812018 4.592514 5.152865 5.818678 4.426511 3.418580 3.812070 2.448962 8.417874 8.983136 8.077322 4.984020 4.929349 5.907837 4.453326 3.953066 5.352142 7.431607 7.398630 6.574581 3.437000 3.847546 2.480743 4.990901 5.420036 4.385729 3.188850 3.719804 0.000000 3.091608 4.043388 3.216640 5.020508 4.718978 5.592724 5.943956 5.627999 5.366703 3.166640 2.719062 4.076709 4.164308 1.871996 2.134621 2.373108 5.122073 5.963197 5.013127 3.635737 3.183736 3.294415 6.720416 7.112668 6.085203 3.148486 3.792859 3.728120 3.714582 3.571269 4.502355 4.527100 4.226755 3.929624 5.146204 5.290073 4.361544 5.777076 5.665127 5.056233 0.978886 1.542031 3.571866 0.000000 0.989581 4.238330 5.264293 6.055293 5.992320 5.334023 5.969990 6.783624 4.905243 3.716395 3.274908 6.148569 6.324680 3.635612 3.579226 3.702703 4.274880 5.040987 3.785546 3.051714 3.027685 2.214370 7.164015 7.721976 6.722643 3.522691 3.632265 4.420517 4.159249 3.660635 5.053219 6.012856 5.979358 5.204473 3.395312 3.749947 2.470965 4.755356 4.910422 4.134056 1.744759 2.179260 1.564378 2.193317 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:2.9521,1.094,1.3572;-.2116,-.8132,-1.074;-2.5466,3.1089,.0445;-3.1186,-1.6672,.9481;-3.3012,-.8927,.3619;.1824,-2.5536,-1.3599;-.7366,-2.9016,-1.3651;-3.9234,-1.8175,1.4594;.5175,-2.757,-.4613;-.4077,.0655,-.6736;-.4378,-.1394,.2845;-3.517,3.0267,-.0798;-3.8941,3.123,.8033;-.7674,2.8526,.139;-.7365,1.9917,-.3101;-.1101,3.3941,-.3508;1.1823,-2.8296,1.2365;1.3476,-3.6728,1.6756;2.0669,-2.4089,1.0907;2.0382,1.2984,-1.268;1.1489,.9314,-1.0703;2.4852,1.2836,-.3946;-2.4288,-3.4569,-1.0784;-3.0058,-3.2384,-1.8207;-2.7251,-2.8708,-.3484;-.6476,-.8986,1.9982;-.0313,-1.6384,1.8127;-1.5407,-1.2142,1.7483;1.3188,3.9745,-1.3192;1.6473,3.0509,-1.4083;1.0425,4.2314,-2.2075;-3.216,.3407,-.8806;-3.4067,1.253,-.5784;-2.2391,.2971,-.9272;3.4802,-1.546,.5946;3.297,-1.5104,-.3675;3.3377,-.629,.9062;2.6959,-1.3277,-2.1244;1.8266,-1.7565,-2.0409;2.514,-.3797,-1.9641;.4799,1.6353,2.3832;.0498,.7586,2.3267;3.6038,1.6902,1.7456;.0627,2.1504,1.6629;2.0862,1.3127,1.7833; 0.2825043 0.2759560 0.1893995 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= 1.31D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22645650822 -1147.22645651 1 1.143296671100e+03 -5.612037282570e+03 1.870354125746e+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. PT235.400S Fri Jul 19 00:35:54 2024 -19.13076 -19.12849 -19.12829 -19.12665 -19.12599 -19.12453 -19.12362 -19.12327 -19.11997 -19.11844 -19.11730 -19.11683 -19.11612 -19.11532 -19.11492 -1.03217 -1.02494 -1.02314 -1.01880 -1.01705 -1.01478 -1.01239 -1.01206 -1.00611 -1.00323 -0.99988 -0.99895 -0.99697 -0.99285 -0.98938 -0.54713 -0.54465 -0.54275 -0.53807 -0.53421 -0.53315 -0.53145 -0.53041 -0.52892 -0.52778 -0.52604 -0.52434 -0.52048 -0.51715 -0.51259 -0.44327 -0.43857 -0.43371 -0.42618 -0.41531 -0.41294 -0.40751 -0.40541 -0.39807 -0.39554 -0.39127 -0.38462 -0.38284 -0.38228 -0.36513 -0.33054 -0.32986 -0.32853 -0.32785 -0.32664 -0.32467 -0.32336 -0.32242 -0.32180 -0.32010 -0.31906 -0.31668 -0.31615 -0.31570 -0.31436 -0.00176 0.02624 0.02932 0.04688 0.05452 0.06081 0.06820 0.07334 0.08396 0.09615 0.09879 0.10397 0.10597 0.11281 0.11862 0.12358 0.12588 0.13263 0.13551 0.13779 0.14437 0.14925 0.15722 0.15895 0.16516 0.16550 0.16734 0.17413 0.17601 0.18402 0.18442 0.18876 0.19214 0.19805 0.19849 0.20184 0.20212 0.20884 0.21188 0.21775 0.22572 0.22885 0.23187 0.23552 0.23772 0.23873 0.24847 0.24957 0.25336 0.25480 0.25900 0.26141 0.26606 0.26841 0.27334 0.27362 0.27753 0.27844 0.28056 0.28137 0.28464 0.28809 0.28947 0.29120 0.30119 0.30397 0.30818 0.31115 0.31491 0.32702 0.33200 0.34400 0.34714 0.37072 0.37856 0.38919 0.39782 0.41944 0.43585 0.44423 0.45875 0.46228 0.46518 0.48226 0.49405 0.49687 0.50414 0.50801 0.51704 0.52512 0.52684 0.53465 0.54009 0.54893 0.55513 0.56321 0.56848 0.56963 0.57882 0.58142 0.59183 0.59392 0.60128 0.60808 0.61650 0.62125 0.62745 0.64150 0.64492 0.65425 0.66190 0.67178 0.67791 0.68028 0.68778 0.69191 0.70930 0.71106 0.73833 0.75645 0.93421 0.94512 0.95451 0.96303 0.96486 0.97052 0.98202 0.98563 0.99094 0.99930 1.00204 1.00617 1.01604 1.01815 1.02461 1.03215 1.03612 1.04388 1.05149 1.05580 1.06043 1.06352 1.06892 1.07078 1.07568 1.08474 1.08673 1.09131 1.09517 1.10269 1.10577 1.10977 1.12014 1.12362 1.13001 1.13453 1.13860 1.14117 1.14957 1.16644 1.17115 1.17919 1.19496 1.20295 1.23734 1.24938 1.26192 1.26826 1.27261 1.27321 1.28354 1.29211 1.29577 1.30990 1.31652 1.32147 1.32519 1.34062 1.34229 1.34803 1.35172 1.35916 1.36214 1.36798 1.38028 1.38152 1.38877 1.39834 1.40534 1.41825 1.42748 1.43558 1.44808 1.45310 1.45855 1.46649 1.47462 1.48122 1.48785 1.49078 1.50352 1.50800 1.52135 1.53652 1.54171 1.54803 1.56668 1.57649 1.57951 1.59045 1.59494 1.59968 1.61131 1.61548 1.62854 1.63442 1.64542 1.64840 1.66250 1.67296 1.68524 1.69738 1.70402 1.71725 1.72416 1.73051 1.75094 1.76597 1.76984 1.77219 1.78216 1.78732 1.78900 1.80064 1.81118 1.83163 1.83953 1.84949 1.86152 1.88982 2.02411 2.03239 2.03494 2.04926 2.05180 2.06279 2.15344 2.20041 2.21092 2.22183 2.25095 2.26220 2.28776 2.29673 2.31109 2.31768 2.32837 2.34651 2.35521 2.37129 2.37661 2.38894 2.39934 2.40871 2.42094 2.44112 2.46957 2.48223 2.49623 2.53336 2.56443 2.56955 2.57398 2.57529 2.59368 2.60297 2.67918 2.68387 2.69463 2.69812 2.70399 2.71657 2.71977 2.72278 2.73783 2.74124 2.75285 2.76641 2.77498 2.78456 2.79829 2.80646 2.80978 2.82206 2.83942 2.84929 2.85848 2.87905 2.93307 2.93935 3.05908 3.07320 3.07579 3.08232 3.08920 3.09384 3.09529 3.09796 3.10429 3.11218 3.11369 3.11902 3.12529 3.12908 3.13249 3.13692 3.14435 3.14734 3.15412 3.15781 3.16390 3.16748 3.16953 3.18131 3.18295 3.19189 3.19620 3.20121 3.21169 3.22953 3.29871 3.31020 3.31243 3.31647 3.31765 3.32437 3.33295 3.34831 3.35058 3.35319 3.36636 3.36670 3.37293 3.39477 3.41786 3.68922 3.69468 3.70013 3.71146 3.71506 3.72327 3.72890 3.73600 3.74248 3.75214 3.76556 3.77910 3.78301 3.80153 3.86049 3.89990 3.90591 3.90719 3.92260 3.92868 3.93313 3.93479 3.94171 3.94900 3.95419 3.95617 3.96570 3.97665 4.00589 4.07628 5.00344 5.00744 5.01781 5.02651 5.02836 5.03103 5.04110 5.04594 5.05790 5.05981 5.07171 5.11019 5.14186 5.21311 5.25661 5.35284 5.38091 5.38848 5.40826 5.41580 5.42877 5.44173 5.45148 5.45865 5.46820 5.47450 5.47580 5.51221 5.54470 5.57812 5.65054 5.66024 5.66394 5.66952 5.67765 5.68552 5.70018 5.70441 5.71863 5.74252 5.75023 5.75979 5.79337 5.80880 5.82106 49.87618 49.88040 49.88539 49.90745 49.90895 49.92078 49.92590 49.93573 49.93962 49.94856 49.95329 49.95949 49.96355 49.97287 49.99437 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 -0.790000 0.455149 0.399129 -0.739996 0.404854 -0.847802 0.455234 0.350359 0.384572 -0.777446 0.347633 -0.720619 0.311127 -0.759817 0.349251 0.424026 -0.783243 0.356540 0.416279 -0.769108 0.379478 0.390958 -0.710794 0.310314 0.388229 -0.795860 0.407187 0.400049 -0.743544 0.411642 0.318636 -0.811659 0.437740 0.361810 -0.762189 0.370009 0.402091 -0.750499 0.379259 0.376924 -0.756695 0.375114 0.347523 0.381627 0.426525 -0.00000 -5.2217 -0.1931 3.2050 6.1299 -109.4963 -112.8964 -112.3216 16.1799 -0.1942 -12.5704 2.0751 -1.3250 -0.7502 16.1799 -0.1942 -12.5704 -109.7665 -31.4837 -20.5885 0.4767 6.3351 104.7614 -32.6755 8.5868 29.3283 -31.2905 -3193.2048 -3376.7714 -1316.3030 457.5704 -117.4966 -130.9081 -221.7208 81.4646 -147.3494 -1124.0881 -715.2995 -587.1204 124.8491 3.3230 104.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Wavefunction 15-agua/ CONF83water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2264565 RMSD=7.419e-09 Dipole=0.1195349,-0.4024576,2.3748647 Quadrupole=0.183503,2.8582076,-3.0417106,-2.3244152,0.0694319,-14.824503 PG=C01 [X(H30O15)] 0 2.5223788619 1.5695544225 -1.7324699985 0 -0.9692184007 -0.8253682464 -0.4556843984 0 -1.4282076259 2.6730567192 2.6486402396 0 -0.5327576992 -2.1312630735 2.916704859 0 -1.1943024775 -1.3971609478 2.8963959415 0 -0.8904874637 -2.4804175508 -1.1770075505 0 -1.3090426595 -2.9715172956 -0.4359044571 0 -0.4611679283 -2.4078630841 3.8387264139 0 0.0715035765 -2.6257583544 -1.0563264242 0 -0.7840210255 0.0111552952 0.0309349722 0 0.0545761024 -0.1940515868 0.4952368626 0 -1.9966767292 2.4358366123 3.4131636759 0 -1.4145363908 2.472021866 4.1819703581 0 -0.4698181344 2.7058731555 1.1252347498 0 -0.7784061451 1.8602811845 0.7598657547 0 -0.624772327 3.3449691508 0.395340115 0 1.879491326 -2.5875420986 -0.8121594549 0 2.4097145313 -3.392375457 -0.8580855748 0 2.1438478651 -2.0305490089 -1.5871914377 0 -0.2256386758 1.6197256279 -2.1954401404 0 -0.4512095304 1.1150630137 -1.3836343535 0 0.7530828104 1.6784557399 -2.1572235753 0 -1.8278170231 -3.7907638527 1.0852658145 0 -2.7708484396 -3.669100572 1.2513137717 0 -1.3796260201 -3.2584954035 1.7780126398 0 1.5106923752 -0.9739084512 1.4054583359 0 1.7040371978 -1.6055120818 0.6807485492 0 0.8883203114 -1.4293335038 2.0096142588 0 -0.8298172695 4.1454282087 -1.2275088412 0 -0.6759678952 3.2864521182 -1.6826775905 0 -1.7588591119 4.3530830208 -1.3864291867 0 -2.3368211647 -0.1684360986 2.3892266329 0 -2.2374174089 0.702029083 2.8279761796 0 -1.904392274 -0.0547157427 1.5183382786 0 2.321112733 -0.9527865179 -2.9270792965 0 1.3900865991 -0.9489096868 -3.2330691222 0 2.4515389688 -0.0700077821 -2.5246466108 0 -0.4475459245 -0.8683806558 -3.5455936027 0 -0.7584086722 -1.4310224085 -2.8152474867 0 -0.4707991364 0.0384473808 -3.1785981493 0 2.1866648973 1.7087786397 0.9741300969 0 2.0005010289 0.7742948328 1.1951930949 0 3.1273146739 2.2633769791 -2.0219277056 0 1.3159953593 2.1488896251 1.0544730023 0 2.4607582453 1.6471474152 -0.7478625043 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5224,1.5696,-1.7325;-.9692,-.8254,-.4557;-1.4282,2.6731,2.6486;-.5328,-2.1313,2.9167;-1.1943,-1.3972,2.8964;-.8905,-2.4804,-1.177;-1.309,-2.9715,-.4359;-.4612,-2.4079,3.8387;.0715,-2.6258,-1.0563;-.784,.0112,.0309;.0546,-.1941,.4952;-1.9967,2.4358,3.4132;-1.4145,2.472,4.182;-.4698,2.7059,1.1252;-.7784,1.8603,.7599;-.6248,3.345,.3953;1.8795,-2.5875,-.8122;2.4097,-3.3924,-.8581;2.1438,-2.0305,-1.5872;-.2256,1.6197,-2.1954;-.4512,1.1151,-1.3836;.7531,1.6785,-2.1572;-1.8278,-3.7908,1.0853;-2.7708,-3.6691,1.2513;-1.3796,-3.2585,1.778;1.5107,-.9739,1.4055;1.704,-1.6055,.6807;.8883,-1.4293,2.0096;-.8298,4.1454,-1.2275;-.676,3.2865,-1.6827;-1.7589,4.3531,-1.3864;-2.3368,-.1684,2.3892;-2.2374,.702,2.828;-1.9044,-.0547,1.5183;2.3211,-.9528,-2.9271;1.3901,-.9489,-3.2331;2.4515,-.07,-2.5246;-.4475,-.8684,-3.5456;-.7584,-1.431,-2.8152;-.4708,.0384,-3.1786;2.1867,1.7088,.9741;2.0005,.7743,1.1952;3.1273,2.2634,-2.0219;1.316,2.1489,1.0545;2.4608,1.6471,-.7479; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF83/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/ CONF83 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 1451.1964134782 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) -0.0503761131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.422340 0.000000 6.001581 4.699625 0.000000 6.681672 3.642646 4.894403 0.000000 6.636379 3.407940 4.084454 0.988413 0.000000 5.325267 1.807123 6.440731 4.124119 4.225916 0.000000 6.081300 2.172977 6.433493 3.542405 3.687274 0.982650 0.000000 7.467237 4.604820 5.307280 0.965275 1.564286 5.034597 4.394208 0.000000 4.905569 2.164550 6.637270 4.049029 4.328479 0.980365 1.552540 4.928769 0.000000 4.058385 0.985326 3.788545 3.602882 3.219092 2.770992 3.064298 4.522738 2.977814 0.000000 3.763381 1.533286 3.880220 3.156146 2.961880 2.986137 3.231222 4.043003 2.884585 0.980271 0.000000 6.902887 5.163246 0.981798 4.821611 3.950028 6.816369 6.672904 5.099051 7.062114 4.334638 4.431506 0.000000 7.162008 5.707796 1.546513 4.854757 4.083109 7.315732 7.139189 4.983975 7.458916 4.866673 4.781029 0.965018 0.000000 4.290797 3.901073 1.800098 5.158606 4.527337 5.689894 5.947623 5.789077 5.786064 2.925358 3.013544 2.763844 3.207929 0.000000 4.146256 2.954096 2.156459 4.543647 3.917737 4.754546 5.005768 5.272293 4.913802 1.987621 2.232526 2.975809 3.534075 0.971466 0.000000 4.193356 4.270199 2.484821 6.029500 5.391423 6.039703 6.407589 6.706620 6.183989 3.357449 3.605019 3.437427 3.965392 0.982446 1.536483 0.000000 4.306011 3.368602 7.112799 4.464478 4.961713 2.795956 3.233536 5.209771 1.824801 3.815539 3.281524 7.623147 7.835250 6.106799 5.414685 6.551647 0.000000 5.039642 4.262469 7.988507 4.949504 5.573684 3.438708 3.766233 5.592072 2.468650 4.751245 4.196121 8.463327 8.626599 7.029502 6.353919 7.494731 0.964885 0.000000 3.622863 3.524762 7.268133 5.240176 5.625565 3.094806 3.759433 6.030676 2.220519 3.919095 3.474807 7.880108 8.137473 6.051628 5.402481 6.363323 0.990354 1.567435 0.000000 2.787196 3.091625 5.101058 6.348091 5.997225 4.276728 5.034803 7.258658 4.405679 2.802862 3.257000 5.937933 6.543031 3.502317 3.016165 3.138139 4.903686 5.818484 4.394194 0.000000 3.028279 2.212396 4.431829 5.388710 5.018179 3.628104 4.281846 6.299536 3.791320 1.824933 2.345156 5.209816 5.809070 2.970765 2.292815 2.857859 4.412260 5.364521 4.082969 0.982138 0.000000 1.822823 3.482914 5.370623 6.473955 6.228226 4.578032 5.370061 7.356889 4.494751 3.151288 3.321105 6.258116 6.746384 3.650425 3.299686 3.345345 4.612671 5.490493 4.001985 0.981227 1.538237 0.000000 7.456330 3.450404 6.662192 2.790213 3.067714 2.777314 1.803954 3.370711 3.090481 4.081141 4.102180 6.649675 6.998776 6.637172 5.756862 7.269250 4.334986 4.678889 5.100442 6.527128 5.661948 6.862007 0.000000 8.022763 3.774457 6.631603 3.185518 3.217686 3.293246 2.338847 3.690535 3.806932 4.356729 4.542097 6.522514 6.938423 6.778711 5.897916 7.384816 5.201284 5.600391 5.907301 6.806606 5.933961 7.254831 0.965237 0.000000 7.131563 3.328355 5.995303 1.812308 2.179379 3.094641 2.233555 2.411158 3.246477 3.754683 3.618462 5.956500 6.214424 6.068572 5.253567 6.788765 4.216754 4.618013 5.024671 6.396644 5.475946 6.663934 0.981877 1.543214 0.000000 4.164049 3.104170 4.845925 2.792673 3.117537 3.834627 3.915605 3.444598 3.295490 2.850504 1.885989 5.287616 5.304754 4.188286 3.699918 4.922728 2.767247 3.432325 3.236252 4.765318 3.998987 4.505742 4.379822 5.061562 3.702982 0.000000 4.071161 3.007723 5.655944 3.206114 3.654159 3.308818 3.491638 3.912123 2.592971 3.037483 2.178843 6.123224 6.213722 4.848841 4.263861 5.478328 1.795534 2.461478 2.348966 4.732681 4.038353 4.443292 4.172883 4.960700 3.666786 0.980566 0.000000 5.066228 3.145302 4.754394 1.826193 2.263788 3.797827 3.631432 2.474730 3.390961 2.964271 2.124709 5.023216 5.024227 4.441464 3.893766 5.262062 3.207222 3.793663 3.856789 5.312264 4.447744 5.199921 3.715935 4.356730 2.922850 0.979675 1.569177 0.000000 4.257620 5.032292 4.189329 7.527257 6.918073 6.626316 7.176852 8.291458 6.833056 4.321804 4.751956 5.081349 5.692508 2.781604 3.028894 1.821103 7.269509 8.212766 6.864019 2.771479 3.057913 3.075044 8.326348 8.424905 8.009590 6.214347 6.567738 6.671501 0.000000 3.630377 4.300997 4.438742 7.108197 6.570602 5.792970 6.412286 7.934562 5.992100 3.698069 4.170241 5.332487 5.966815 2.874707 2.830278 2.079472 6.464672 7.403251 6.019218 1.801027 2.203378 2.202960 7.686043 7.834318 7.436925 5.698135 5.931401 6.190206 0.984220 0.000000 5.118278 5.320355 4.383333 7.878263 7.192122 6.891637 7.399703 8.642722 7.222425 4.670286 5.244583 5.173827 5.887616 3.268544 3.432482 2.340331 7.857459 8.811826 7.484797 3.236743 3.492095 3.749348 8.510950 8.505130 8.251887 6.845542 7.195119 7.209508 0.965140 1.548586 0.000000 6.604606 3.224192 2.994488 2.717640 1.752808 4.489450 4.110348 3.261006 4.869322 2.829307 3.050678 2.818933 3.322131 3.653085 3.033013 4.387563 5.820502 6.593059 6.273417 5.354791 4.408785 5.799028 3.883382 3.706464 3.292153 4.052153 4.616559 3.483605 5.827629 5.592414 5.918932 0.000000 6.648754 3.837147 2.138208 3.307761 2.345073 5.289809 5.000974 3.721305 5.611871 3.226935 3.390851 1.845668 2.375565 3.168458 2.783405 3.937445 6.404749 7.207429 6.793833 5.488546 4.593343 5.894804 4.836321 4.677306 4.186166 4.345187 5.046820 3.870744 5.503208 5.428017 5.596465 0.979843 0.000000 5.727330 2.316295 2.990832 2.854621 2.050714 3.765225 3.561072 3.606161 4.140450 1.863314 2.214432 3.130772 3.703957 3.135823 2.347411 3.802159 5.115096 5.949696 5.471424 4.406145 3.449865 4.855493 3.761844 3.726369 3.256841 3.538426 4.015880 3.151217 5.131822 4.787372 5.280866 0.978966 1.548780 0.000000 2.798179 4.117075 7.634972 6.609326 6.816779 3.963683 4.843475 7.458851 3.370355 4.395553 4.174340 8.385986 8.730577 6.131585 5.577986 6.179597 2.709306 3.200028 1.728668 3.693109 3.787347 3.158296 6.431691 7.124984 6.414799 4.407733 3.717964 5.162454 6.229662 5.338743 6.868189 7.111586 7.525907 6.198642 0.000000 3.142697 3.646292 7.460290 6.550955 6.667109 3.431315 4.381823 7.454259 3.047735 4.037597 4.031583 8.191403 8.634321 5.984271 5.342045 5.971801 2.964024 3.556784 2.108794 3.207044 3.327276 2.909685 6.089257 6.694961 6.173851 4.640162 3.980912 5.288507 5.907836 4.960906 6.437163 6.790375 7.254010 5.850559 0.980028 0.000000 1.822286 4.068508 7.024225 6.539351 6.666423 4.335360 5.188793 7.378479 3.788455 4.123886 3.857527 7.830930 8.147832 5.437047 4.994655 5.445372 3.098036 3.717163 2.194816 3.182901 3.336503 2.465132 6.722230 7.381374 6.584615 4.141009 3.631954 4.985072 5.497251 4.664336 6.211821 6.861795 7.157718 5.943071 0.978908 1.549520 0.000000 4.248694 3.133932 7.202223 6.585092 6.506649 2.899148 3.851691 7.543101 3.090993 3.698426 4.127367 7.857605 8.473996 5.881532 5.108037 5.771887 3.980236 4.664460 3.449826 2.839512 2.933961 3.139340 5.647152 6.020971 5.909501 5.325293 4.799442 5.741040 5.536960 4.559086 5.800450 6.267486 6.803839 5.331778 2.838161 1.865757 3.175598 0.000000 4.575963 2.445158 6.866307 5.778973 5.728352 1.950001 2.887489 6.731860 2.282532 3.190813 3.626341 7.434986 8.038987 5.720541 4.859477 5.756373 3.508335 4.208847 3.207904 3.158333 2.937080 3.519440 4.682523 5.059232 4.982329 4.813744 4.279728 5.098138 5.798518 4.852224 6.041382 5.583195 6.211550 4.689079 3.118440 2.241214 3.498653 0.972937 0.000000 3.659876 2.899803 6.466414 6.470255 6.284105 3.244562 4.157512 7.431512 3.449075 3.224896 3.718486 7.178238 7.809667 5.063412 4.350310 4.871327 4.244964 5.045065 3.694550 1.878069 2.093175 2.287077 5.889388 6.217737 6.021942 5.095561 4.725153 5.560498 4.561023 3.581816 4.846344 5.875841 6.296048 4.911729 2.973311 2.107306 2.996577 0.978552 1.540806 0.000000 2.730892 4.292536 4.098917 5.090656 4.977239 5.625444 6.009437 5.671302 5.233056 3.549157 2.897569 4.896718 4.882769 2.841467 2.976661 3.303982 4.662999 5.424808 4.532634 3.984133 3.587469 3.444046 6.809801 7.319519 6.167533 2.799963 3.362072 3.550447 4.459108 4.212167 5.303937 5.097878 4.901305 4.488076 4.724557 5.039680 3.933914 5.831699 5.735084 5.205504 0.000000 3.078312 3.755470 4.180173 4.221761 4.220910 4.957651 5.257820 4.813960 4.511179 3.113108 2.283475 4.863902 4.844130 3.136617 3.015162 3.760345 3.917404 4.663105 3.953399 4.143289 3.574543 3.689479 5.958848 6.520175 5.294179 1.827659 2.452759 2.599270 5.024413 4.664393 5.797007 4.596392 4.542153 4.004981 4.480930 4.790777 3.841027 5.582685 5.344028 5.077287 0.978154 0.000000 0.964947 5.364238 6.537188 7.556393 7.501055 6.273772 7.042787 8.309330 5.845854 4.958356 4.670845 7.471630 7.691573 4.799979 4.812018 4.592514 5.152865 5.818678 4.426511 3.418580 3.812070 2.448962 8.417874 8.983136 8.077322 4.984020 4.929349 5.907837 4.453326 3.953066 5.352142 7.431607 7.398630 6.574581 3.437000 3.847546 2.480743 4.990901 5.420036 4.385729 3.188850 3.719804 0.000000 3.091608 4.043388 3.216640 5.020508 4.718978 5.592724 5.943956 5.627999 5.366703 3.166640 2.719062 4.076709 4.164308 1.871996 2.134621 2.373108 5.122073 5.963197 5.013127 3.635737 3.183736 3.294415 6.720416 7.112668 6.085203 3.148486 3.792859 3.728120 3.714582 3.571269 4.502355 4.527100 4.226755 3.929624 5.146204 5.290073 4.361544 5.777076 5.665127 5.056233 0.978886 1.542031 3.571866 0.000000 0.989581 4.238330 5.264293 6.055293 5.992320 5.334023 5.969990 6.783624 4.905243 3.716395 3.274908 6.148569 6.324680 3.635612 3.579226 3.702703 4.274880 5.040987 3.785546 3.051714 3.027685 2.214370 7.164015 7.721976 6.722643 3.522691 3.632265 4.420517 4.159249 3.660635 5.053219 6.012856 5.979358 5.204473 3.395312 3.749947 2.470965 4.755356 4.910422 4.134056 1.744759 2.179260 1.564378 2.193317 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:2.9521,1.094,1.3572;-.2116,-.8132,-1.074;-2.5466,3.1089,.0445;-3.1186,-1.6672,.9481;-3.3012,-.8927,.3619;.1824,-2.5536,-1.3599;-.7366,-2.9016,-1.3651;-3.9234,-1.8175,1.4594;.5175,-2.757,-.4613;-.4077,.0655,-.6736;-.4378,-.1394,.2845;-3.517,3.0267,-.0798;-3.8941,3.123,.8033;-.7674,2.8526,.139;-.7365,1.9917,-.3101;-.1101,3.3941,-.3508;1.1823,-2.8296,1.2365;1.3476,-3.6728,1.6756;2.0669,-2.4089,1.0907;2.0382,1.2984,-1.268;1.1489,.9314,-1.0703;2.4852,1.2836,-.3946;-2.4288,-3.4569,-1.0784;-3.0058,-3.2384,-1.8207;-2.7251,-2.8708,-.3484;-.6476,-.8986,1.9982;-.0313,-1.6384,1.8127;-1.5407,-1.2142,1.7483;1.3188,3.9745,-1.3192;1.6473,3.0509,-1.4083;1.0425,4.2314,-2.2075;-3.216,.3407,-.8806;-3.4067,1.253,-.5784;-2.2391,.2971,-.9272;3.4802,-1.546,.5946;3.297,-1.5104,-.3675;3.3377,-.629,.9062;2.6959,-1.3277,-2.1244;1.8266,-1.7565,-2.0409;2.514,-.3797,-1.9641;.4799,1.6353,2.3832;.0498,.7586,2.3267;3.6038,1.6902,1.7456;.0627,2.1504,1.6629;2.0862,1.3127,1.7833; 0.2825043 0.2759560 0.1893995 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= 1.31D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22645650822 -1147.22645651 1 1.143296671100e+03 -5.612037282570e+03 1.870354125746e+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. PT20333.700S Fri Jul 19 00:58:36 2024 -19.13076 -19.12849 -19.12829 -19.12665 -19.12599 -19.12453 -19.12362 -19.12327 -19.11997 -19.11844 -19.11730 -19.11683 -19.11612 -19.11532 -19.11492 -1.03217 -1.02494 -1.02314 -1.01880 -1.01705 -1.01478 -1.01239 -1.01206 -1.00611 -1.00323 -0.99988 -0.99895 -0.99697 -0.99285 -0.98938 -0.54713 -0.54465 -0.54275 -0.53807 -0.53421 -0.53315 -0.53145 -0.53041 -0.52892 -0.52778 -0.52604 -0.52434 -0.52048 -0.51715 -0.51259 -0.44327 -0.43857 -0.43371 -0.42618 -0.41531 -0.41294 -0.40751 -0.40541 -0.39807 -0.39554 -0.39127 -0.38462 -0.38284 -0.38228 -0.36513 -0.33054 -0.32986 -0.32853 -0.32785 -0.32664 -0.32467 -0.32336 -0.32242 -0.32180 -0.32010 -0.31906 -0.31668 -0.31615 -0.31570 -0.31436 -0.00176 0.02624 0.02932 0.04688 0.05452 0.06081 0.06820 0.07334 0.08396 0.09615 0.09879 0.10397 0.10597 0.11281 0.11862 0.12358 0.12588 0.13263 0.13551 0.13779 0.14437 0.14925 0.15722 0.15895 0.16516 0.16550 0.16734 0.17413 0.17601 0.18402 0.18442 0.18876 0.19214 0.19805 0.19849 0.20184 0.20212 0.20884 0.21188 0.21775 0.22572 0.22885 0.23187 0.23552 0.23772 0.23873 0.24847 0.24957 0.25336 0.25480 0.25900 0.26141 0.26606 0.26841 0.27334 0.27362 0.27753 0.27844 0.28056 0.28137 0.28464 0.28809 0.28947 0.29120 0.30119 0.30397 0.30818 0.31115 0.31491 0.32702 0.33200 0.34400 0.34714 0.37072 0.37856 0.38919 0.39782 0.41944 0.43585 0.44423 0.45875 0.46228 0.46518 0.48226 0.49405 0.49687 0.50414 0.50801 0.51704 0.52512 0.52684 0.53465 0.54009 0.54893 0.55513 0.56321 0.56848 0.56963 0.57882 0.58142 0.59183 0.59392 0.60128 0.60808 0.61650 0.62125 0.62745 0.64150 0.64492 0.65425 0.66190 0.67178 0.67791 0.68028 0.68778 0.69191 0.70930 0.71106 0.73833 0.75645 0.93421 0.94512 0.95451 0.96303 0.96486 0.97052 0.98202 0.98563 0.99094 0.99930 1.00204 1.00617 1.01604 1.01815 1.02461 1.03215 1.03612 1.04388 1.05149 1.05580 1.06043 1.06352 1.06892 1.07078 1.07568 1.08474 1.08673 1.09131 1.09517 1.10269 1.10577 1.10977 1.12014 1.12362 1.13001 1.13453 1.13860 1.14117 1.14957 1.16644 1.17115 1.17919 1.19496 1.20295 1.23734 1.24938 1.26192 1.26826 1.27261 1.27321 1.28354 1.29211 1.29577 1.30990 1.31652 1.32147 1.32519 1.34062 1.34229 1.34803 1.35172 1.35916 1.36214 1.36798 1.38028 1.38152 1.38877 1.39834 1.40534 1.41825 1.42748 1.43558 1.44808 1.45310 1.45855 1.46649 1.47462 1.48122 1.48785 1.49078 1.50352 1.50800 1.52135 1.53652 1.54171 1.54803 1.56668 1.57649 1.57951 1.59045 1.59494 1.59968 1.61131 1.61548 1.62854 1.63442 1.64542 1.64840 1.66250 1.67296 1.68524 1.69738 1.70402 1.71725 1.72416 1.73051 1.75094 1.76597 1.76984 1.77219 1.78216 1.78732 1.78900 1.80064 1.81118 1.83163 1.83953 1.84949 1.86152 1.88982 2.02411 2.03239 2.03494 2.04926 2.05180 2.06279 2.15344 2.20041 2.21092 2.22183 2.25095 2.26220 2.28776 2.29673 2.31109 2.31768 2.32837 2.34651 2.35521 2.37129 2.37661 2.38894 2.39934 2.40871 2.42094 2.44112 2.46957 2.48223 2.49623 2.53336 2.56443 2.56955 2.57398 2.57529 2.59368 2.60297 2.67918 2.68387 2.69463 2.69812 2.70399 2.71657 2.71977 2.72278 2.73783 2.74124 2.75285 2.76641 2.77498 2.78456 2.79829 2.80646 2.80978 2.82206 2.83942 2.84929 2.85848 2.87905 2.93307 2.93935 3.05908 3.07320 3.07579 3.08232 3.08920 3.09384 3.09529 3.09796 3.10429 3.11218 3.11369 3.11902 3.12529 3.12908 3.13249 3.13692 3.14435 3.14734 3.15412 3.15781 3.16390 3.16748 3.16953 3.18131 3.18295 3.19189 3.19620 3.20121 3.21169 3.22953 3.29871 3.31020 3.31243 3.31647 3.31765 3.32437 3.33295 3.34831 3.35058 3.35319 3.36636 3.36670 3.37293 3.39477 3.41786 3.68922 3.69468 3.70013 3.71146 3.71506 3.72327 3.72890 3.73600 3.74248 3.75214 3.76556 3.77910 3.78301 3.80153 3.86049 3.89990 3.90591 3.90719 3.92260 3.92868 3.93313 3.93479 3.94171 3.94900 3.95419 3.95617 3.96570 3.97665 4.00589 4.07628 5.00344 5.00744 5.01781 5.02651 5.02836 5.03103 5.04110 5.04594 5.05790 5.05981 5.07171 5.11019 5.14186 5.21311 5.25661 5.35284 5.38091 5.38848 5.40826 5.41580 5.42877 5.44173 5.45148 5.45865 5.46820 5.47450 5.47580 5.51221 5.54470 5.57812 5.65054 5.66024 5.66394 5.66952 5.67765 5.68552 5.70018 5.70441 5.71863 5.74252 5.75023 5.75979 5.79337 5.80880 5.82106 49.87618 49.88040 49.88539 49.90745 49.90895 49.92078 49.92590 49.93573 49.93962 49.94856 49.95329 49.95949 49.96355 49.97287 49.99437 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 -0.790000 0.455149 0.399129 -0.739996 0.404854 -0.847802 0.455234 0.350359 0.384572 -0.777446 0.347633 -0.720619 0.311127 -0.759817 0.349251 0.424026 -0.783243 0.356540 0.416279 -0.769108 0.379478 0.390958 -0.710794 0.310314 0.388229 -0.795860 0.407187 0.400049 -0.743544 0.411642 0.318636 -0.811659 0.437740 0.361810 -0.762189 0.370009 0.402091 -0.750499 0.379259 0.376924 -0.756695 0.375114 0.347523 0.381627 0.426525 -0.00000 -5.2217 -0.1931 3.2050 6.1299 -109.4963 -112.8964 -112.3216 16.1799 -0.1942 -12.5704 2.0751 -1.3250 -0.7502 16.1799 -0.1942 -12.5704 -109.7665 -31.4837 -20.5885 0.4767 6.3351 104.7614 -32.6755 8.5868 29.3283 -31.2905 -3193.2048 -3376.7714 -1316.3030 457.5704 -117.4966 -130.9081 -221.7208 81.4646 -147.3494 -1124.0881 -715.2995 -587.1204 124.8491 3.3230 104.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Wavefunction 15-agua/ CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2264565 RMSD=7.419e-09 Dipole=0.1195349,-0.4024576,2.3748647 Quadrupole=0.183503,2.8582076,-3.0417106,-2.3244152,0.0694319,-14.824503 PG=C01 [X(H30O15)] 0 2.5223788619 1.5695544225 -1.7324699985 0 -0.9692184007 -0.8253682464 -0.4556843984 0 -1.4282076259 2.6730567192 2.6486402396 0 -0.5327576992 -2.1312630735 2.916704859 0 -1.1943024775 -1.3971609478 2.8963959415 0 -0.8904874637 -2.4804175508 -1.1770075505 0 -1.3090426595 -2.9715172956 -0.4359044571 0 -0.4611679283 -2.4078630841 3.8387264139 0 0.0715035765 -2.6257583544 -1.0563264242 0 -0.7840210255 0.0111552952 0.0309349722 0 0.0545761024 -0.1940515868 0.4952368626 0 -1.9966767292 2.4358366123 3.4131636759 0 -1.4145363908 2.472021866 4.1819703581 0 -0.4698181344 2.7058731555 1.1252347498 0 -0.7784061451 1.8602811845 0.7598657547 0 -0.624772327 3.3449691508 0.395340115 0 1.879491326 -2.5875420986 -0.8121594549 0 2.4097145313 -3.392375457 -0.8580855748 0 2.1438478651 -2.0305490089 -1.5871914377 0 -0.2256386758 1.6197256279 -2.1954401404 0 -0.4512095304 1.1150630137 -1.3836343535 0 0.7530828104 1.6784557399 -2.1572235753 0 -1.8278170231 -3.7907638527 1.0852658145 0 -2.7708484396 -3.669100572 1.2513137717 0 -1.3796260201 -3.2584954035 1.7780126398 0 1.5106923752 -0.9739084512 1.4054583359 0 1.7040371978 -1.6055120818 0.6807485492 0 0.8883203114 -1.4293335038 2.0096142588 0 -0.8298172695 4.1454282087 -1.2275088412 0 -0.6759678952 3.2864521182 -1.6826775905 0 -1.7588591119 4.3530830208 -1.3864291867 0 -2.3368211647 -0.1684360986 2.3892266329 0 -2.2374174089 0.702029083 2.8279761796 0 -1.904392274 -0.0547157427 1.5183382786 0 2.321112733 -0.9527865179 -2.9270792965 0 1.3900865991 -0.9489096868 -3.2330691222 0 2.4515389688 -0.0700077821 -2.5246466108 0 -0.4475459245 -0.8683806558 -3.5455936027 0 -0.7584086722 -1.4310224085 -2.8152474867 0 -0.4707991364 0.0384473808 -3.1785981493 0 2.1866648973 1.7087786397 0.9741300969 0 2.0005010289 0.7742948328 1.1951930949 0 3.1273146739 2.2633769791 -2.0219277056 0 1.3159953593 2.1488896251 1.0544730023 0 2.4607582453 1.6471474152 -0.7478625043 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5224,1.5696,-1.7325;-.9692,-.8254,-.4557;-1.4282,2.6731,2.6486;-.5328,-2.1313,2.9167;-1.1943,-1.3972,2.8964;-.8905,-2.4804,-1.177;-1.309,-2.9715,-.4359;-.4612,-2.4079,3.8387;.0715,-2.6258,-1.0563;-.784,.0112,.0309;.0546,-.1941,.4952;-1.9967,2.4358,3.4132;-1.4145,2.472,4.182;-.4698,2.7059,1.1252;-.7784,1.8603,.7599;-.6248,3.345,.3953;1.8795,-2.5875,-.8122;2.4097,-3.3924,-.8581;2.1438,-2.0305,-1.5872;-.2256,1.6197,-2.1954;-.4512,1.1151,-1.3836;.7531,1.6785,-2.1572;-1.8278,-3.7908,1.0853;-2.7708,-3.6691,1.2513;-1.3796,-3.2585,1.778;1.5107,-.9739,1.4055;1.704,-1.6055,.6807;.8883,-1.4293,2.0096;-.8298,4.1454,-1.2275;-.676,3.2865,-1.6827;-1.7589,4.3531,-1.3864;-2.3368,-.1684,2.3892;-2.2374,.702,2.828;-1.9044,-.0547,1.5183;2.3211,-.9528,-2.9271;1.3901,-.9489,-3.2331;2.4515,-.07,-2.5246;-.4475,-.8684,-3.5456;-.7584,-1.431,-2.8152;-.4708,.0384,-3.1786;2.1867,1.7088,.9741;2.0005,.7743,1.1952;3.1273,2.2634,-2.0219;1.316,2.1489,1.0545;2.4608,1.6471,-.7479; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF83/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/ CONF83 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 1451.1964134782 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) -0.0503761131 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.422340 0.000000 6.001581 4.699625 0.000000 6.681672 3.642646 4.894403 0.000000 6.636379 3.407940 4.084454 0.988413 0.000000 5.325267 1.807123 6.440731 4.124119 4.225916 0.000000 6.081300 2.172977 6.433493 3.542405 3.687274 0.982650 0.000000 7.467237 4.604820 5.307280 0.965275 1.564286 5.034597 4.394208 0.000000 4.905569 2.164550 6.637270 4.049029 4.328479 0.980365 1.552540 4.928769 0.000000 4.058385 0.985326 3.788545 3.602882 3.219092 2.770992 3.064298 4.522738 2.977814 0.000000 3.763381 1.533286 3.880220 3.156146 2.961880 2.986137 3.231222 4.043003 2.884585 0.980271 0.000000 6.902887 5.163246 0.981798 4.821611 3.950028 6.816369 6.672904 5.099051 7.062114 4.334638 4.431506 0.000000 7.162008 5.707796 1.546513 4.854757 4.083109 7.315732 7.139189 4.983975 7.458916 4.866673 4.781029 0.965018 0.000000 4.290797 3.901073 1.800098 5.158606 4.527337 5.689894 5.947623 5.789077 5.786064 2.925358 3.013544 2.763844 3.207929 0.000000 4.146256 2.954096 2.156459 4.543647 3.917737 4.754546 5.005768 5.272293 4.913802 1.987621 2.232526 2.975809 3.534075 0.971466 0.000000 4.193356 4.270199 2.484821 6.029500 5.391423 6.039703 6.407589 6.706620 6.183989 3.357449 3.605019 3.437427 3.965392 0.982446 1.536483 0.000000 4.306011 3.368602 7.112799 4.464478 4.961713 2.795956 3.233536 5.209771 1.824801 3.815539 3.281524 7.623147 7.835250 6.106799 5.414685 6.551647 0.000000 5.039642 4.262469 7.988507 4.949504 5.573684 3.438708 3.766233 5.592072 2.468650 4.751245 4.196121 8.463327 8.626599 7.029502 6.353919 7.494731 0.964885 0.000000 3.622863 3.524762 7.268133 5.240176 5.625565 3.094806 3.759433 6.030676 2.220519 3.919095 3.474807 7.880108 8.137473 6.051628 5.402481 6.363323 0.990354 1.567435 0.000000 2.787196 3.091625 5.101058 6.348091 5.997225 4.276728 5.034803 7.258658 4.405679 2.802862 3.257000 5.937933 6.543031 3.502317 3.016165 3.138139 4.903686 5.818484 4.394194 0.000000 3.028279 2.212396 4.431829 5.388710 5.018179 3.628104 4.281846 6.299536 3.791320 1.824933 2.345156 5.209816 5.809070 2.970765 2.292815 2.857859 4.412260 5.364521 4.082969 0.982138 0.000000 1.822823 3.482914 5.370623 6.473955 6.228226 4.578032 5.370061 7.356889 4.494751 3.151288 3.321105 6.258116 6.746384 3.650425 3.299686 3.345345 4.612671 5.490493 4.001985 0.981227 1.538237 0.000000 7.456330 3.450404 6.662192 2.790213 3.067714 2.777314 1.803954 3.370711 3.090481 4.081141 4.102180 6.649675 6.998776 6.637172 5.756862 7.269250 4.334986 4.678889 5.100442 6.527128 5.661948 6.862007 0.000000 8.022763 3.774457 6.631603 3.185518 3.217686 3.293246 2.338847 3.690535 3.806932 4.356729 4.542097 6.522514 6.938423 6.778711 5.897916 7.384816 5.201284 5.600391 5.907301 6.806606 5.933961 7.254831 0.965237 0.000000 7.131563 3.328355 5.995303 1.812308 2.179379 3.094641 2.233555 2.411158 3.246477 3.754683 3.618462 5.956500 6.214424 6.068572 5.253567 6.788765 4.216754 4.618013 5.024671 6.396644 5.475946 6.663934 0.981877 1.543214 0.000000 4.164049 3.104170 4.845925 2.792673 3.117537 3.834627 3.915605 3.444598 3.295490 2.850504 1.885989 5.287616 5.304754 4.188286 3.699918 4.922728 2.767247 3.432325 3.236252 4.765318 3.998987 4.505742 4.379822 5.061562 3.702982 0.000000 4.071161 3.007723 5.655944 3.206114 3.654159 3.308818 3.491638 3.912123 2.592971 3.037483 2.178843 6.123224 6.213722 4.848841 4.263861 5.478328 1.795534 2.461478 2.348966 4.732681 4.038353 4.443292 4.172883 4.960700 3.666786 0.980566 0.000000 5.066228 3.145302 4.754394 1.826193 2.263788 3.797827 3.631432 2.474730 3.390961 2.964271 2.124709 5.023216 5.024227 4.441464 3.893766 5.262062 3.207222 3.793663 3.856789 5.312264 4.447744 5.199921 3.715935 4.356730 2.922850 0.979675 1.569177 0.000000 4.257620 5.032292 4.189329 7.527257 6.918073 6.626316 7.176852 8.291458 6.833056 4.321804 4.751956 5.081349 5.692508 2.781604 3.028894 1.821103 7.269509 8.212766 6.864019 2.771479 3.057913 3.075044 8.326348 8.424905 8.009590 6.214347 6.567738 6.671501 0.000000 3.630377 4.300997 4.438742 7.108197 6.570602 5.792970 6.412286 7.934562 5.992100 3.698069 4.170241 5.332487 5.966815 2.874707 2.830278 2.079472 6.464672 7.403251 6.019218 1.801027 2.203378 2.202960 7.686043 7.834318 7.436925 5.698135 5.931401 6.190206 0.984220 0.000000 5.118278 5.320355 4.383333 7.878263 7.192122 6.891637 7.399703 8.642722 7.222425 4.670286 5.244583 5.173827 5.887616 3.268544 3.432482 2.340331 7.857459 8.811826 7.484797 3.236743 3.492095 3.749348 8.510950 8.505130 8.251887 6.845542 7.195119 7.209508 0.965140 1.548586 0.000000 6.604606 3.224192 2.994488 2.717640 1.752808 4.489450 4.110348 3.261006 4.869322 2.829307 3.050678 2.818933 3.322131 3.653085 3.033013 4.387563 5.820502 6.593059 6.273417 5.354791 4.408785 5.799028 3.883382 3.706464 3.292153 4.052153 4.616559 3.483605 5.827629 5.592414 5.918932 0.000000 6.648754 3.837147 2.138208 3.307761 2.345073 5.289809 5.000974 3.721305 5.611871 3.226935 3.390851 1.845668 2.375565 3.168458 2.783405 3.937445 6.404749 7.207429 6.793833 5.488546 4.593343 5.894804 4.836321 4.677306 4.186166 4.345187 5.046820 3.870744 5.503208 5.428017 5.596465 0.979843 0.000000 5.727330 2.316295 2.990832 2.854621 2.050714 3.765225 3.561072 3.606161 4.140450 1.863314 2.214432 3.130772 3.703957 3.135823 2.347411 3.802159 5.115096 5.949696 5.471424 4.406145 3.449865 4.855493 3.761844 3.726369 3.256841 3.538426 4.015880 3.151217 5.131822 4.787372 5.280866 0.978966 1.548780 0.000000 2.798179 4.117075 7.634972 6.609326 6.816779 3.963683 4.843475 7.458851 3.370355 4.395553 4.174340 8.385986 8.730577 6.131585 5.577986 6.179597 2.709306 3.200028 1.728668 3.693109 3.787347 3.158296 6.431691 7.124984 6.414799 4.407733 3.717964 5.162454 6.229662 5.338743 6.868189 7.111586 7.525907 6.198642 0.000000 3.142697 3.646292 7.460290 6.550955 6.667109 3.431315 4.381823 7.454259 3.047735 4.037597 4.031583 8.191403 8.634321 5.984271 5.342045 5.971801 2.964024 3.556784 2.108794 3.207044 3.327276 2.909685 6.089257 6.694961 6.173851 4.640162 3.980912 5.288507 5.907836 4.960906 6.437163 6.790375 7.254010 5.850559 0.980028 0.000000 1.822286 4.068508 7.024225 6.539351 6.666423 4.335360 5.188793 7.378479 3.788455 4.123886 3.857527 7.830930 8.147832 5.437047 4.994655 5.445372 3.098036 3.717163 2.194816 3.182901 3.336503 2.465132 6.722230 7.381374 6.584615 4.141009 3.631954 4.985072 5.497251 4.664336 6.211821 6.861795 7.157718 5.943071 0.978908 1.549520 0.000000 4.248694 3.133932 7.202223 6.585092 6.506649 2.899148 3.851691 7.543101 3.090993 3.698426 4.127367 7.857605 8.473996 5.881532 5.108037 5.771887 3.980236 4.664460 3.449826 2.839512 2.933961 3.139340 5.647152 6.020971 5.909501 5.325293 4.799442 5.741040 5.536960 4.559086 5.800450 6.267486 6.803839 5.331778 2.838161 1.865757 3.175598 0.000000 4.575963 2.445158 6.866307 5.778973 5.728352 1.950001 2.887489 6.731860 2.282532 3.190813 3.626341 7.434986 8.038987 5.720541 4.859477 5.756373 3.508335 4.208847 3.207904 3.158333 2.937080 3.519440 4.682523 5.059232 4.982329 4.813744 4.279728 5.098138 5.798518 4.852224 6.041382 5.583195 6.211550 4.689079 3.118440 2.241214 3.498653 0.972937 0.000000 3.659876 2.899803 6.466414 6.470255 6.284105 3.244562 4.157512 7.431512 3.449075 3.224896 3.718486 7.178238 7.809667 5.063412 4.350310 4.871327 4.244964 5.045065 3.694550 1.878069 2.093175 2.287077 5.889388 6.217737 6.021942 5.095561 4.725153 5.560498 4.561023 3.581816 4.846344 5.875841 6.296048 4.911729 2.973311 2.107306 2.996577 0.978552 1.540806 0.000000 2.730892 4.292536 4.098917 5.090656 4.977239 5.625444 6.009437 5.671302 5.233056 3.549157 2.897569 4.896718 4.882769 2.841467 2.976661 3.303982 4.662999 5.424808 4.532634 3.984133 3.587469 3.444046 6.809801 7.319519 6.167533 2.799963 3.362072 3.550447 4.459108 4.212167 5.303937 5.097878 4.901305 4.488076 4.724557 5.039680 3.933914 5.831699 5.735084 5.205504 0.000000 3.078312 3.755470 4.180173 4.221761 4.220910 4.957651 5.257820 4.813960 4.511179 3.113108 2.283475 4.863902 4.844130 3.136617 3.015162 3.760345 3.917404 4.663105 3.953399 4.143289 3.574543 3.689479 5.958848 6.520175 5.294179 1.827659 2.452759 2.599270 5.024413 4.664393 5.797007 4.596392 4.542153 4.004981 4.480930 4.790777 3.841027 5.582685 5.344028 5.077287 0.978154 0.000000 0.964947 5.364238 6.537188 7.556393 7.501055 6.273772 7.042787 8.309330 5.845854 4.958356 4.670845 7.471630 7.691573 4.799979 4.812018 4.592514 5.152865 5.818678 4.426511 3.418580 3.812070 2.448962 8.417874 8.983136 8.077322 4.984020 4.929349 5.907837 4.453326 3.953066 5.352142 7.431607 7.398630 6.574581 3.437000 3.847546 2.480743 4.990901 5.420036 4.385729 3.188850 3.719804 0.000000 3.091608 4.043388 3.216640 5.020508 4.718978 5.592724 5.943956 5.627999 5.366703 3.166640 2.719062 4.076709 4.164308 1.871996 2.134621 2.373108 5.122073 5.963197 5.013127 3.635737 3.183736 3.294415 6.720416 7.112668 6.085203 3.148486 3.792859 3.728120 3.714582 3.571269 4.502355 4.527100 4.226755 3.929624 5.146204 5.290073 4.361544 5.777076 5.665127 5.056233 0.978886 1.542031 3.571866 0.000000 0.989581 4.238330 5.264293 6.055293 5.992320 5.334023 5.969990 6.783624 4.905243 3.716395 3.274908 6.148569 6.324680 3.635612 3.579226 3.702703 4.274880 5.040987 3.785546 3.051714 3.027685 2.214370 7.164015 7.721976 6.722643 3.522691 3.632265 4.420517 4.159249 3.660635 5.053219 6.012856 5.979358 5.204473 3.395312 3.749947 2.470965 4.755356 4.910422 4.134056 1.744759 2.179260 1.564378 2.193317 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:2.9521,1.094,1.3572;-.2116,-.8132,-1.074;-2.5466,3.1089,.0445;-3.1186,-1.6672,.9481;-3.3012,-.8927,.3619;.1824,-2.5536,-1.3599;-.7366,-2.9016,-1.3651;-3.9234,-1.8175,1.4594;.5175,-2.757,-.4613;-.4077,.0655,-.6736;-.4378,-.1394,.2845;-3.517,3.0267,-.0798;-3.8941,3.123,.8033;-.7674,2.8526,.139;-.7365,1.9917,-.3101;-.1101,3.3941,-.3508;1.1823,-2.8296,1.2365;1.3476,-3.6728,1.6756;2.0669,-2.4089,1.0907;2.0382,1.2984,-1.268;1.1489,.9314,-1.0703;2.4852,1.2836,-.3946;-2.4288,-3.4569,-1.0784;-3.0058,-3.2384,-1.8207;-2.7251,-2.8708,-.3484;-.6476,-.8986,1.9982;-.0313,-1.6384,1.8127;-1.5407,-1.2142,1.7483;1.3188,3.9745,-1.3192;1.6473,3.0509,-1.4083;1.0425,4.2314,-2.2075;-3.216,.3407,-.8806;-3.4067,1.253,-.5784;-2.2391,.2971,-.9272;3.4802,-1.546,.5946;3.297,-1.5104,-.3675;3.3377,-.629,.9062;2.6959,-1.3277,-2.1244;1.8266,-1.7565,-2.0409;2.514,-.3797,-1.9641;.4799,1.6353,2.3832;.0498,.7586,2.3267;3.6038,1.6902,1.7456;.0627,2.1504,1.6629;2.0862,1.3127,1.7833; 0.2825043 0.2759560 0.1893995 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= 7.81D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23799057872 -1147.26697853294 -0.028987954226 -1147.26709999511 -0.000121462169 -1147.26712272013 -0.000022725022 -1147.26713444939 -0.000011729256 -1147.26713454128 -0.000000091889 -1147.26713456474 -0.000000023461 -1147.26713456511 -0.000000000373 -1147.26713457 8 1.143189519079e+03 -5.612468323683e+03 1.870851640823e+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. PT3787.400S Fri Jul 19 01:02:36 2024 -19.13042 -19.12812 -19.12796 -19.12633 -19.12536 -19.12437 -19.12340 -19.12313 -19.11969 -19.11824 -19.11713 -19.11658 -19.11603 -19.11511 -19.11475 -1.03109 -1.02394 -1.02214 -1.01786 -1.01597 -1.01367 -1.01130 -1.01099 -1.00496 -1.00214 -0.99873 -0.99784 -0.99591 -0.99176 -0.98823 -0.54602 -0.54350 -0.54167 -0.53701 -0.53307 -0.53200 -0.53033 -0.52928 -0.52779 -0.52666 -0.52499 -0.52323 -0.51934 -0.51598 -0.51136 -0.44316 -0.43854 -0.43363 -0.42620 -0.41537 -0.41297 -0.40759 -0.40565 -0.39807 -0.39573 -0.39133 -0.38480 -0.38298 -0.38240 -0.36523 -0.33071 -0.32999 -0.32867 -0.32791 -0.32676 -0.32490 -0.32351 -0.32263 -0.32193 -0.32027 -0.31917 -0.31687 -0.31632 -0.31589 -0.31448 -0.00252 0.02502 0.02808 0.04539 0.05294 0.05918 0.06665 0.07209 0.08265 0.09509 0.09759 0.10305 0.10487 0.11170 0.11731 0.12214 0.12447 0.13119 0.13403 0.13618 0.14242 0.14758 0.15558 0.15724 0.16334 0.16359 0.16447 0.17278 0.17360 0.18114 0.18250 0.18630 0.18963 0.19448 0.19527 0.19704 0.19866 0.20621 0.20806 0.21403 0.22253 0.22461 0.22811 0.23293 0.23328 0.23642 0.24348 0.24669 0.24762 0.25143 0.25566 0.25846 0.26144 0.26488 0.26831 0.27020 0.27214 0.27401 0.27692 0.27782 0.28036 0.28320 0.28483 0.28667 0.29643 0.29804 0.30186 0.30447 0.30812 0.31634 0.31986 0.32906 0.33452 0.35405 0.36747 0.37137 0.37966 0.40232 0.41175 0.41896 0.43833 0.44369 0.45258 0.45890 0.46366 0.47426 0.47800 0.48261 0.49280 0.49653 0.49881 0.50062 0.50969 0.51314 0.52364 0.52797 0.53085 0.53370 0.53496 0.54133 0.54244 0.55172 0.55210 0.56353 0.56614 0.56911 0.57728 0.57919 0.58429 0.58664 0.59996 0.61027 0.61131 0.61628 0.62406 0.63009 0.63610 0.64053 0.65158 0.65697 0.66736 0.66841 0.67464 0.68031 0.68579 0.68649 0.69184 0.69704 0.71026 0.71533 0.72182 0.72652 0.73099 0.73365 0.74343 0.74901 0.75692 0.75921 0.76151 0.77241 0.77611 0.78404 0.78838 0.80033 0.80546 0.80997 0.81306 0.81822 0.82200 0.82526 0.83539 0.83973 0.84882 0.85319 0.86279 0.86581 0.87083 0.87345 0.88415 0.88706 0.88926 0.89359 0.90125 0.90343 0.91286 0.91569 0.91890 0.92875 0.92920 0.93298 0.93728 0.94736 0.94914 0.95364 0.95583 0.96360 0.96897 0.97343 0.97816 0.97970 0.98584 0.99170 0.99357 0.99698 1.00219 1.00567 1.01058 1.01693 1.02079 1.02400 1.02976 1.03220 1.03615 1.04207 1.04584 1.04727 1.05118 1.05683 1.05983 1.06694 1.07261 1.07468 1.07670 1.08160 1.08889 1.09260 1.09824 1.10316 1.10443 1.10691 1.11535 1.11866 1.13014 1.13375 1.14027 1.14340 1.14701 1.14911 1.16152 1.16626 1.17227 1.17608 1.18327 1.19034 1.19816 1.20073 1.20956 1.21385 1.21990 1.22670 1.22799 1.23363 1.24099 1.24597 1.25402 1.26245 1.26491 1.26772 1.27747 1.28603 1.29729 1.30346 1.30698 1.31179 1.31862 1.32312 1.33512 1.34348 1.34669 1.35397 1.36072 1.36387 1.37179 1.38048 1.38590 1.39466 1.40222 1.40656 1.41096 1.42298 1.43106 1.43459 1.43943 1.44751 1.45611 1.46780 1.48006 1.49047 1.50309 1.50651 1.51279 1.51838 1.52312 1.53321 1.53826 1.54705 1.55307 1.55663 1.56273 1.57301 1.57737 1.58654 1.59323 1.59807 1.61281 1.61639 1.62491 1.63274 1.63323 1.64674 1.65853 1.67163 1.67692 1.68343 1.69547 1.70654 1.71645 1.73278 1.74255 1.75609 1.76536 1.79342 1.80038 1.80775 1.83206 1.84461 1.85559 1.86266 1.88010 1.88539 1.89194 1.92397 1.95925 1.97114 1.99337 1.99889 2.01290 2.04532 2.08338 2.08600 2.10204 2.12516 2.13369 2.14353 2.15366 2.17785 2.19156 2.20727 2.21554 2.22466 2.23540 2.24758 2.25840 2.27670 2.28471 2.29893 2.30428 2.31568 2.33632 2.34441 2.34554 2.35529 2.38087 2.38457 2.42815 2.70724 2.72374 2.73154 2.73704 2.74016 2.74679 2.75607 2.75776 2.76641 2.78268 2.78897 2.79747 2.80955 2.82210 2.83491 2.85447 2.86749 2.87012 2.89484 2.89856 2.90010 2.91103 2.93954 2.95730 2.97156 2.99034 3.00569 3.05783 3.06453 3.10215 3.12579 3.14194 3.15074 3.15362 3.16713 3.17509 3.19779 3.20090 3.20246 3.22234 3.22737 3.24384 3.24568 3.25940 3.26265 3.26644 3.27669 3.28192 3.28347 3.29174 3.30152 3.30567 3.31255 3.31868 3.33069 3.33554 3.34963 3.36293 3.36580 3.36769 3.37551 3.38414 3.39668 3.40356 3.41126 3.41697 3.42044 3.42535 3.43148 3.43654 3.43783 3.44699 3.45812 3.46241 3.46605 3.47375 3.48398 3.49250 3.49385 3.50285 3.50458 3.50957 3.51713 3.52551 3.53318 3.54139 3.54951 3.55211 3.56093 3.56736 3.57901 3.58405 3.58708 3.59886 3.60037 3.60667 3.61931 3.62924 3.63993 3.64683 3.66511 3.67793 3.70770 3.77686 3.79852 3.80664 3.81370 3.82287 3.84035 3.85297 3.86107 3.90820 3.91367 3.92552 3.95662 3.95967 3.96149 4.00381 4.00770 4.02556 4.03116 4.04063 4.04475 4.05398 4.07457 4.09063 4.12269 4.12880 4.13556 4.14059 4.15247 4.15839 4.16866 4.18152 4.18714 4.18930 4.19858 4.20635 4.21614 4.22526 4.23381 4.23483 4.23679 4.25146 4.26807 4.27877 4.28714 4.29889 4.31338 4.32447 4.33478 4.34890 4.35118 4.35947 4.36772 4.37656 4.38256 4.38974 4.40198 4.41960 4.43508 4.44608 4.46369 4.46687 4.47947 4.63826 4.64338 4.64711 4.65135 4.65547 4.66086 4.71589 4.72788 4.75057 4.76501 4.76853 4.79466 4.80024 4.82254 4.83828 4.85359 4.86777 4.87689 4.88355 4.89049 4.90068 4.91025 4.91850 4.92756 4.93248 4.94211 4.96368 4.97556 4.99182 5.01367 5.02139 5.02935 5.03977 5.04193 5.04561 5.04792 5.05182 5.05544 5.06407 5.07222 5.10692 5.11441 5.14582 5.16561 5.17780 5.18562 5.19680 5.20123 5.20276 5.20572 5.21695 5.22716 5.24021 5.24523 5.25084 5.25830 5.26344 5.27517 5.28541 5.28616 5.28811 5.29101 5.30103 5.30340 5.30601 5.31547 5.32352 5.33165 5.33487 5.34365 5.34728 5.35971 5.36114 5.36755 5.37078 5.37428 5.38468 5.38743 5.39695 5.39971 5.40491 5.40828 5.41438 5.42193 5.42285 5.43087 5.43442 5.43963 5.44277 5.45014 5.45630 5.46337 5.46837 5.47859 5.49192 5.51471 5.51697 5.52690 5.54246 5.56312 5.56587 5.57598 5.57777 5.58121 5.58340 5.58659 5.58887 5.59330 5.59617 5.59768 5.60266 5.60420 5.61354 5.62002 5.62218 5.62377 5.62715 5.63795 5.64126 5.65531 5.66022 5.67113 5.67992 5.69094 5.70242 5.71531 5.72288 5.72869 5.73371 5.73924 5.75315 5.76701 5.76999 5.79012 5.79766 5.81925 5.82861 5.84767 5.86847 5.88367 5.88975 5.90740 5.91814 5.93692 5.94651 5.95074 5.97354 6.00544 6.02675 6.04958 6.93984 6.94927 6.95120 6.95754 6.96782 6.97852 6.98633 6.99085 6.99585 7.00472 7.00712 7.01219 7.01869 7.03100 7.03190 7.03826 7.04654 7.05220 7.06132 7.07023 7.07864 7.08991 7.09663 7.10268 7.12342 7.12637 7.13550 7.15130 7.15589 7.18876 14.35329 14.35803 14.36831 14.37202 14.37364 14.37779 14.38067 14.38334 14.38370 14.38608 14.38981 14.39101 14.39424 14.39836 14.40087 14.40433 14.40557 14.40790 14.41002 14.41357 14.41369 14.42162 14.42429 14.43169 14.43883 14.44212 14.44678 14.44808 14.45822 14.46022 14.46817 14.47072 14.47459 14.47799 14.48786 14.49663 14.49928 14.50349 14.51939 14.52753 14.53880 14.54231 14.54320 14.54847 14.60683 14.66612 14.67717 14.67942 14.68118 14.68467 14.68583 14.69354 14.69893 14.70336 14.71231 14.71569 14.72013 14.76085 14.76314 14.79759 15.05592 15.05868 15.06443 15.06671 15.06843 15.07199 15.07844 15.08336 15.08686 15.08768 15.09067 15.09339 15.09798 15.13336 15.15816 50.00638 50.01614 50.02022 50.02752 50.04243 50.04773 50.05074 50.05974 50.06571 50.07606 50.08099 50.09600 50.10378 50.13147 50.14135 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 -0.790154 0.438736 0.482521 -0.752266 0.471747 -0.881024 0.469660 0.305048 0.430307 -0.838460 0.438482 -0.775136 0.282633 -0.810888 0.396936 0.427882 -0.789784 0.312496 0.477878 -0.839950 0.460147 0.396470 -0.750363 0.288753 0.452108 -0.885626 0.438048 0.430931 -0.795063 0.489796 0.290164 -0.925552 0.464995 0.444114 -0.851610 0.412871 0.431436 -0.763495 0.352030 0.392331 -0.835068 0.401462 0.300121 0.413514 0.490818 -0.00000 -4.9939 -0.2330 3.1587 5.9136 -107.7082 -110.7587 -110.9767 15.6568 0.0272 -12.0661 2.1064 -0.9442 -1.1622 15.6568 0.0272 -12.0661 -106.2976 -30.0836 -19.5955 1.1282 6.3877 101.1122 -31.3620 7.7016 28.5059 -29.3530 -3151.8561 -3325.0504 -1302.9746 434.5460 -111.4948 -123.2422 -216.4035 79.1420 -139.6841 -1108.1180 -705.5266 -582.8637 120.8300 6.0567 101.0361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 19-Jul-2024 0 Single Point 15-agua/ CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2671346 RMSD=6.761e-09 Dipole=0.1479535,-0.4036035,2.2865193 Quadrupole=0.0729125,3.0128008,-3.0857132,-2.178706,-0.1808232,-14.2737718 PG=C01 [X(H30O15)] 0 2.5223788619 1.5695544225 -1.7324699985 0 -0.9692184007 -0.8253682464 -0.4556843984 0 -1.4282076259 2.6730567192 2.6486402396 0 -0.5327576992 -2.1312630735 2.916704859 0 -1.1943024775 -1.3971609478 2.8963959415 0 -0.8904874637 -2.4804175508 -1.1770075505 0 -1.3090426595 -2.9715172956 -0.4359044571 0 -0.4611679283 -2.4078630841 3.8387264139 0 0.0715035765 -2.6257583544 -1.0563264242 0 -0.7840210255 0.0111552952 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