Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF96 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:-.169,.1783,1.6582;-3.0072,1.6684,-1.5297;-.5329,4.3952,-.6244;1.7171,2.009,-1.238;1.9272,1.5657,-.3968;3.0476,.1312,-2.8624;2.3495,-.3731,-3.2919;.927,2.559,-1.0605;2.5743,.8584,-2.4209;-2.4939,2.0405,-2.2722;-1.8985,2.6788,-1.8401;-.5901,3.4394,-.7196;-.9917,3.1047,.1243;1.3386,-3.0494,-.2276;.5416,-2.4815,-.3824;1.1776,-3.879,-.6879;-3.7652,1.0851,.0296;-3.6349,.1211,.2045;-4.6991,1.2583,.182;2.4513,.5005,1.0515;3.1394,.8851,1.6031;2.8863,-.2154,.5179;-1.7429,2.3921,1.4465;-2.5266,1.9929,1.0218;-1.1521,1.6264,1.6074;3.504,-1.3569,-.5421;2.787,-2.0203,-.5226;3.3839,-.8816,-1.3894;-.7342,-1.3974,-.4694;-.5093,-.7894,.2757;-.6652,-.8342,-1.2816;1.7456,-2.9132,2.4749;2.2637,-2.102,2.502;1.5825,-3.0535,1.518;-3.2744,-1.5193,.4881;-2.386,-1.5589,.0683;-3.0852,-1.5681,1.4312;-.4596,.2366,-2.5682;-1.2268,.851,-2.51;.2799,.7486,-2.2102;-.6074,-1.8753,3.3506;-.4577,-1.596,4.2592;.8024,.2745,1.5683;.2262,-2.3294,3.0869;-.3307,-.5047,2.3504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372149/Gau-234296.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372149/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF96/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/ CONF96 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 4 4 4 5 6 6 6 8 10 10 11 12 13 14 14 14 14 15 17 17 17 18 20 20 20 22 23 23 26 26 29 29 29 31 32 32 32 35 35 38 38 41 41 41 25 30 43 45 10 17 12 5 8 9 20 7 9 28 12 11 39 12 13 23 15 16 27 34 29 18 19 24 35 21 22 43 26 24 25 27 28 30 31 36 38 33 34 44 36 37 39 40 42 44 45 1.751 1.7214 0.9802 0.9858 0.9763 1.8292 0.9622 0.9738 0.9789 1.8596 1.8727 0.9623 0.9735 1.819 1.7869 0.974 1.7541 1.8831 0.9927 1.6794 0.9908 0.9622 1.8011 1.7626 1.6765 0.9883 0.962 1.8284 1.7033 0.9622 0.9932 1.7427 1.6757 0.9767 0.9804 0.977 0.9789 0.9877 0.9907 1.7446 1.6864 0.963 0.9807 1.7389 0.9834 0.9632 0.9847 0.968 0.9623 0.9852 1.7192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 30 30 43 5 5 8 7 7 9 2 2 11 10 3 3 3 8 8 11 15 15 15 16 16 27 2 2 2 18 18 19 5 5 5 21 21 22 13 13 24 22 22 27 15 15 15 30 30 31 33 33 34 18 18 36 31 31 39 42 42 44 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 11 12 12 12 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 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 30 43 45 43 45 45 8 9 9 9 28 28 11 39 39 12 8 11 13 11 13 13 16 27 34 27 34 34 18 19 24 19 24 24 21 22 43 22 43 43 24 25 25 27 28 28 30 31 36 31 36 36 34 44 44 36 37 37 39 40 40 44 45 45 109.3049 118.199 120.0826 100.2181 98.1651 107.155 105.8597 99.69 146.6232 103.9523 101.7579 97.9632 103.5181 102.9655 93.6096 162.447 117.2451 120.0913 105.9531 106.1051 109.8488 95.0827 106.5491 107.0836 105.5083 123.2837 119.6635 92.9931 114.0333 118.6796 91.3473 105.9978 107.3959 118.8314 114.5918 96.721 92.1981 106.4341 123.9557 118.6995 100.9534 101.0139 103.6353 100.3309 99.879 104.8902 100.6989 110.9235 130.1429 104.632 92.2937 111.7926 103.7341 100.218 104.2444 99.1404 104.6839 103.7932 104.8408 98.4422 104.08 104.7703 107.0296 94.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 4 4 4 12 14 17 20 17 1 14 6 1 29 14 29 10 1 32 1 10 4 4 4 12 14 17 20 17 1 14 6 1 29 14 29 10 1 32 1 2 5 8 9 13 15 18 22 24 25 27 28 30 31 34 36 39 43 44 45 2 5 8 9 13 15 18 22 24 25 27 28 30 31 34 36 39 43 44 45 17 20 12 6 23 29 35 26 23 23 26 26 29 38 32 35 38 20 41 41 17 20 12 6 23 29 35 26 23 23 26 26 29 38 32 35 38 20 41 41 5 17 1 14 2 5 1 4 6 4 1 1 2 5 1 2 1 3 1 14 5 17 1 14 2 5 1 4 6 4 1 1 2 5 1 2 1 3 1 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.5219 176.4126 169.0531 173.9257 174.9585 175.9151 173.338 169.3705 176.3562 169.4873 174.1521 182.1128 174.357 173.4737 176.6751 175.4071 172.4275 171.2408 171.6411 174.9751 171.5211 182.9868 186.9496 177.3382 186.1962 182.3031 182.6876 181.5156 172.0063 176.4176 182.4465 183.9877 181.543 185.4929 189.9816 184.3646 189.5686 180.8288 183.7087 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 25 25 25 30 30 30 45 45 45 30 30 43 43 45 45 25 25 25 43 43 43 45 45 45 25 25 30 30 43 43 5 5 8 8 5 5 5 9 9 9 8 8 8 9 9 9 7 7 9 9 11 11 11 39 39 39 2 39 2 2 11 11 10 10 10 3 3 8 8 11 11 15 15 16 16 34 34 16 16 16 27 27 27 34 34 34 15 15 16 16 27 27 2 2 18 18 19 19 2 2 19 19 24 24 5 5 21 21 43 43 15 15 30 30 31 31 15 15 30 30 36 36 33 33 34 34 1 1 1 1 1 1 1 1 1 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 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 6 6 6 6 12 12 12 12 12 12 20 20 20 20 20 20 26 26 26 26 17 17 17 17 17 17 11 11 38 38 38 38 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 5 21 22 5 21 22 5 21 22 13 24 13 24 13 24 15 31 36 15 31 36 15 31 36 42 44 42 44 42 44 7 28 7 28 3 11 13 3 11 13 21 22 43 21 22 43 22 27 22 27 18 19 24 18 19 24 12 12 31 40 31 40 3 8 13 24 25 24 25 24 25 22 28 22 28 22 28 30 31 36 30 31 36 30 31 36 33 44 33 44 33 44 13 25 13 25 13 25 36 37 36 37 36 37 27 28 27 28 27 28 18 37 18 37 18 37 39 40 39 40 39 40 42 45 42 45 -44.8568 75.3353 -141.5387 69.1702 -170.6378 -27.5118 170.0877 -69.7203 73.4057 -68.5862 34.1108 43.3457 146.0428 -179.2276 -76.5306 167.506 51.6306 -61.4451 41.8257 -74.0496 172.8746 -67.1422 176.9825 63.9067 -65.9147 -172.7007 178.7634 71.9774 77.2741 -29.512 106.8896 4.8281 -27.1884 -129.2499 105.8533 -116.3245 -15.4601 -120.5562 17.266 118.1304 -96.264 153.5352 34.4473 106.4257 -3.7751 -122.863 -111.1127 -8.7488 -5.4723 96.8916 -118.0398 113.186 -9.6711 -22.6272 -151.4014 85.7415 57.8122 -46.4513 -5.5614 -107.1043 98.6575 -2.8855 -165.9767 58.1309 -54.2328 118.5577 -135.7199 -111.7858 -6.0634 -4.1944 101.528 51.2819 -50.1265 176.4052 74.9967 -54.8908 -156.2993 162.3902 -88.3342 62.5157 -62.219 47.0566 -162.0934 34.0458 143.3213 -65.8287 -85.0671 17.7044 154.1572 -103.0712 22.783 125.5546 4.1121 -98.2542 118.8477 16.4814 -119.8535 137.7802 32.374 138.8081 165.8816 -87.6843 -65.5931 40.841 -101.0533 5.5678 141.6344 -111.7445 -7.2466 99.3746 168.301 62.391 65.2483 -40.6616 -39.9826 -145.8925 -177.671 -71.2484 -71.5429 34.8798 25.8677 132.2904 -65.6107 41.7666 -171.7174 -64.3401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1453.6287392833 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.33D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00111 0.00234 0.00243 0.00280 0.00295 0.00325 0.00333 0.00367 0.00417 0.00429 0.00466 0.00482 0.00517 0.00578 0.00627 0.00682 0.00846 0.00864 0.00945 0.01069 0.01173 0.01298 0.01481 0.01540 0.01752 0.01833 0.02173 0.02291 0.02582 0.02814 0.02935 0.03093 0.03357 0.03376 0.03512 0.03611 0.03776 0.03856 0.03975 0.04084 0.04242 0.04322 0.04421 0.04477 0.04522 0.04577 0.04799 0.04915 0.04939 0.05037 0.05111 0.05118 0.05243 0.05354 0.05415 0.05483 0.05611 0.05629 0.05767 0.05904 0.05955 0.06005 0.06156 0.06191 0.06244 0.06359 0.06413 0.06540 0.06592 0.06696 0.06721 0.06826 0.06897 0.07006 0.07053 0.07193 0.07249 0.07412 0.07473 0.07730 0.07842 0.07998 0.08094 0.08209 0.08422 0.08589 0.08715 0.08877 0.09261 0.09345 0.09656 0.09942 0.10234 0.11421 0.12052 0.12172 0.13073 0.13860 0.39066 0.41061 0.42086 0.43942 0.45338 0.46265 0.46820 0.47274 0.47540 0.47756 0.48589 0.48691 0.49107 0.49616 0.49911 0.50503 0.50799 0.51103 0.51330 0.51514 0.52119 0.54037 0.54791 0.54868 0.54994 0.55004 0.55014 0.55121 0.55320 0.55612 -4.07018602e-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 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.37292 3.35803 1.84662 1.85564 1.85100 3.43565 1.82328 1.84366 1.85521 3.44661 3.61998 1.82433 1.84819 3.47760 3.37816 1.84618 3.43247 3.55023 1.87304 3.26073 1.86745 1.82336 3.46768 3.47675 3.29990 1.86642 1.82345 3.45645 3.29982 1.82433 1.87640 3.47211 3.24594 1.85085 1.85343 1.84947 1.85175 1.86188 1.86853 3.31594 3.29385 1.84043 1.85106 3.35931 1.86542 1.82396 1.85724 1.84937 1.82370 1.86276 3.41775 1.75779 2.10827 2.14451 1.75262 1.78035 1.84008 1.86882 1.89316 2.51937 1.82559 1.88972 1.64581 1.81490 1.77897 1.64444 2.87938 2.12544 2.16826 1.85761 1.75922 1.84147 1.62782 1.85626 1.89275 1.81118 2.17973 2.16799 1.51061 1.96386 2.09536 1.53463 1.85465 1.91854 2.08325 1.86717 1.55456 1.36795 1.86230 2.22626 2.19376 1.79574 1.79810 1.83287 1.73188 1.80274 1.85459 1.75857 1.82894 2.38951 1.82295 1.78046 1.81931 1.79860 1.73188 1.86117 1.75701 1.91288 1.83691 1.85208 1.69071 1.80803 1.83657 1.95898 1.56000 3.01946 3.27751 3.08502 2.90984 3.00806 3.01621 3.04906 3.10294 3.04988 3.07379 2.95875 3.05366 3.16171 3.05848 2.97341 3.02828 3.04121 3.18872 2.94135 2.93624 3.12396 2.90622 3.31637 3.23225 3.04055 3.21856 3.22045 3.29697 3.09306 3.09126 2.98487 3.31232 3.10627 3.14937 3.29018 3.14500 3.25312 3.25011 3.14033 3.11127 -0.61076 1.17750 -2.02475 1.25953 3.04779 -0.15446 3.07956 -1.41536 1.66557 -1.43172 0.42278 0.45268 2.30718 2.90297 -1.52571 2.89812 1.01338 -0.88398 0.72913 -1.15561 -3.05297 -1.15943 -3.04417 1.34166 -1.22482 -3.05433 3.13763 1.30812 1.35645 -0.47306 2.17603 0.29765 -0.98538 -2.86376 1.63741 -2.17114 -0.50742 -1.61481 0.85984 2.52355 -1.44356 2.99556 0.77088 1.66110 -0.18297 -2.40765 -2.13825 -0.34523 -0.28156 1.51145 -2.15202 1.89859 -0.23571 -0.47466 -2.70724 1.44165 0.92879 -0.87607 -0.13312 -1.87154 1.69262 -0.04580 -2.76852 1.05204 -0.80622 2.13667 -2.26460 -1.83293 0.04898 -0.07481 1.80711 1.00675 -0.82333 -3.01051 1.44261 -0.77353 -2.60360 2.66076 -1.75014 0.58627 -1.21253 0.65975 2.99616 0.34088 2.21316 -1.73362 -1.19499 0.57121 2.95794 -1.55904 0.68276 2.44896 0.13726 -1.71649 2.10109 0.24734 -2.00654 2.42289 0.90336 2.82019 -3.03495 -1.11811 -0.73562 1.18122 -1.69551 0.19524 2.71235 -1.68009 -0.38318 1.50757 3.08866 1.11269 0.96532 -1.01065 -0.91483 -2.89080 -3.12290 -1.27613 -1.30014 0.54663 0.55603 2.40280 -1.40039 0.53453 3.04529 -1.30297 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00009 0.00007 -0.00038 0.00011 -0.00026 0.00045 0.00025 0.00028 0.00020 0.00021 0.00007 0.00043 -0.00011 0.00018 0.00002 -0.00023 0.00025 -0.00014 -0.00033 -0.00017 -0.00011 0.00023 -0.00002 -0.00033 -0.00024 0.00002 -0.00026 0.00014 -0.00051 -0.00035 -0.00014 0.00012 -0.00017 -0.00012 -0.00018 0.00008 0.00006 0.00010 -0.00009 0.00070 -0.00055 0.00021 0.00011 0.00060 0.00003 -0.00013 0.00004 -0.00002 -0.00003 -0.00009 0.00027 0.00015 -0.00033 -0.00056 0.00013 0.00009 0.00047 -0.00008 -0.00092 0.00034 -0.00114 -0.00044 0.00082 -0.00066 0.00027 0.00153 0.00005 0.00024 0.00027 0.00079 0.00082 -0.00054 -0.00050 0.00031 0.00011 -0.00027 0.00042 0.00022 -0.00017 0.00020 -0.00000 -0.00039 -0.00010 0.00021 -0.00091 -0.00059 -0.00145 -0.00113 -0.00003 -0.00021 0.00114 0.00097 0.00027 0.00026 0.00032 -0.00068 -0.00070 -0.00064 -0.00019 -0.00069 -0.00013 0.00049 -0.00000 0.00055 -0.00037 0.00038 -0.00019 0.00056 0.00009 -0.00000 -0.00003 0.00029 0.00020 0.00017 0.00037 -0.00017 -0.00033 -0.00046 -0.00019 -0.00031 0.00007 0.00020 -0.00005 -0.00023 -0.00028 -0.00005 -0.00010 -0.00028 -0.00034 -0.00005 -0.00029 -0.00016 -0.00039 -0.00047 -0.00071 0.00024 0.00036 0.00118 0.00026 0.00038 0.00120 -0.00040 -0.00028 0.00054 -0.00022 0.00018 -0.00096 -0.00056 -0.00043 -0.00003 0.00005 0.00037 -0.00004 0.00028 0.00015 0.00048 0.00005 0.00061 -0.00004 0.00052 0.00002 0.00059 0.00013 0.00026 -0.00076 -0.00063 0.00047 0.00060 0.00003 -0.00036 0.00037 -0.00002 0.00018 -0.00021 -0.00046 -0.00039 -0.00027 -0.00020 -0.00041 -0.00035 0.00060 0.00084 0.00020 0.00043 0.00003 -0.00015 -0.00003 -0.00000 -0.00001 0.00006 0.00001 -0.00000 0.00002 -0.00005 0.00025 0.00000 0.00001 -0.00000 -0.00025 0.00001 0.00029 -0.00022 0.00003 0.00000 0.00005 0.00000 0.00012 0.00030 -0.00018 0.00002 0.00001 0.00008 -0.00006 0.00000 -0.00000 0.00010 -0.00025 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00005 0.00017 0.00038 0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 0.00005 0.00001 0.00003 -0.00009 0.00000 0.00011 -0.00018 0.00017 0.00004 -0.00005 -0.00005 0.00001 0.00004 -0.00000 0.00006 -0.00007 -0.00003 0.00015 0.00015 0.00002 0.00013 0.00007 0.00004 -0.00021 -0.00009 0.00003 0.00003 0.00013 -0.00008 -0.00014 0.00008 -0.00001 -0.00014 0.00008 -0.00001 -0.00011 0.00014 0.00007 -0.00010 -0.00003 0.00004 -0.00011 0.00016 -0.00005 0.00002 0.00004 0.00001 -0.00008 0.00006 0.00010 -0.00008 0.00015 -0.00005 0.00003 0.00013 -0.00015 -0.00009 -0.00033 0.00020 -0.00007 0.00014 -0.00019 0.00005 -0.00003 0.00001 0.00011 0.00010 0.00013 -0.00003 0.00009 0.00008 -0.00002 0.00002 -0.00007 0.00015 0.00008 -0.00016 -0.00004 0.00009 0.00005 0.00008 -0.00000 -0.00001 -0.00007 -0.00034 -0.00028 0.00007 -0.00004 0.00015 -0.00011 -0.00025 -0.00022 0.00008 -0.00045 -0.00020 0.00003 0.00003 0.00000 0.00026 0.00013 -0.00018 -0.00007 -0.00033 0.00016 0.00004 0.00010 -0.00020 -0.00009 -0.00004 -0.00023 0.00002 0.00003 -0.00015 0.00009 0.00014 -0.00004 0.00020 -0.00007 -0.00004 0.00017 0.00020 -0.00005 -0.00002 0.00015 0.00005 0.00013 -0.00002 -0.00012 -0.00003 -0.00000 -0.00010 -0.00002 0.00041 0.00024 0.00039 0.00022 0.00022 0.00005 0.00007 0.00001 0.00030 0.00024 -0.00009 -0.00009 -0.00010 0.00007 0.00007 0.00006 -0.00023 -0.00010 -0.00004 -0.00016 -0.00003 0.00003 0.00015 0.00012 0.00013 0.00010 -0.00010 0.00017 0.00004 0.00008 0.00035 0.00022 -0.00007 -0.00026 -0.00004 0.00005 -0.00005 0.00004 0.00013 0.00012 0.00023 -0.00004 -0.00001 0.00007 0.00011 -0.00013 -0.00010 -0.00018 -0.00024 -0.00022 -0.00028 -0.00012 -0.00018 0.00018 0.00022 -0.00009 -0.00005 -0.00001 -0.00032 -0.00002 0.00002 -0.00029 -0.00022 -0.00055 -0.00016 -0.00050 -0.00007 -0.00040 -0.00005 -0.00007 -0.00021 -0.00023 -0.00016 -0.00017 0.00014 -0.00005 0.00002 -0.00016 0.00007 -0.00011 -0.00018 -0.00008 -0.00007 0.00003 -0.00010 -0.00001 -0.00025 -0.00028 -0.00019 -0.00022 -0.00020 -0.00023 0.00003 0.00004 -0.00001 0.00000 0.00011 0.00012 0.00015 0.00031 0.00032 0.00047 0.00035 -0.00155 0.00004 0.00003 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00001 0.00064 0.00001 -0.00000 -0.00018 -0.00013 0.00000 -0.00022 -0.00030 0.00007 -0.00031 -0.00003 0.00000 0.00034 0.00036 0.00053 0.00004 -0.00000 0.00029 -0.00026 -0.00003 -0.00005 -0.00067 -0.00023 -0.00003 -0.00003 -0.00003 0.00001 0.00016 -0.00007 -0.00004 0.00040 -0.00008 -0.00006 0.00121 -0.00002 -0.00002 0.00000 -0.00009 0.00003 -0.00009 -0.00005 0.00027 -0.00021 -0.00057 0.00054 0.00062 -0.00011 0.00007 -0.00067 0.00066 0.00008 0.00014 0.00022 0.00006 0.00063 0.00028 0.00009 0.00018 0.00015 -0.00011 -0.00045 0.00017 0.00007 0.00008 0.00004 0.00052 -0.00025 0.00032 -0.00065 -0.00024 -0.00008 0.00014 0.00007 0.00002 0.00009 0.00072 -0.00012 0.00031 0.00034 0.00012 -0.00051 0.00010 -0.00023 -0.00000 0.00069 0.00010 -0.00000 0.00001 0.00022 -0.00044 0.00015 -0.00015 0.00030 0.00015 -0.00005 0.00040 0.00014 0.00021 0.00024 -0.00006 0.00015 0.00003 -0.00012 0.00035 -0.00001 -0.00035 -0.00008 -0.00003 0.00021 -0.00001 -0.00039 -0.00009 0.00010 -0.00042 0.00010 -0.00042 -0.00030 -0.00006 0.00012 -0.00018 -0.00018 -0.00052 -0.00020 0.00014 0.00006 0.00005 0.00059 -0.00081 -0.00000 0.00019 0.00015 -0.00018 -0.00009 0.00007 -0.00001 0.00023 0.00004 0.00010 0.00009 -0.00066 -0.00041 0.00016 0.00020 0.00026 -0.00017 -0.00096 0.00013 -0.00113 -0.00040 0.00068 -0.00057 0.00041 0.00150 0.00024 0.00018 0.00023 0.00096 0.00102 -0.00058 -0.00052 0.00047 0.00016 -0.00014 0.00040 0.00010 -0.00021 0.00020 -0.00010 -0.00041 0.00031 0.00045 -0.00052 -0.00037 -0.00122 -0.00108 0.00003 -0.00021 0.00145 0.00121 0.00018 0.00017 0.00022 -0.00061 -0.00062 -0.00057 -0.00042 -0.00078 -0.00018 0.00035 -0.00002 0.00058 -0.00022 0.00050 -0.00007 0.00065 -0.00001 0.00017 0.00001 0.00037 0.00055 0.00039 0.00031 -0.00044 -0.00037 -0.00041 -0.00023 -0.00027 0.00020 0.00032 0.00018 -0.00027 -0.00029 0.00003 0.00001 -0.00041 -0.00043 -0.00023 -0.00053 -0.00038 -0.00068 -0.00059 -0.00089 0.00042 0.00058 0.00109 0.00021 0.00037 0.00088 -0.00042 -0.00025 0.00025 -0.00044 -0.00037 -0.00113 -0.00106 -0.00049 -0.00042 -0.00001 0.00030 -0.00025 0.00006 -0.00001 0.00030 0.00018 0.00056 -0.00002 0.00036 0.00010 0.00047 -0.00005 0.00018 -0.00082 -0.00059 0.00036 0.00059 -0.00022 -0.00064 0.00018 -0.00024 -0.00002 -0.00044 -0.00043 -0.00035 -0.00027 -0.00020 -0.00031 -0.00023 0.00075 0.00115 0.00051 0.00091 3.37327 3.35648 1.84666 1.85566 1.85101 3.43570 1.82330 1.84364 1.85521 3.44662 3.62061 1.82434 1.84819 3.47743 3.37803 1.84618 3.43225 3.54993 1.87311 3.26042 1.86741 1.82336 3.46802 3.47712 3.30043 1.86645 1.82344 3.45674 3.29955 1.82430 1.87634 3.47144 3.24571 1.85082 1.85340 1.84944 1.85176 1.86205 1.86846 3.31590 3.29425 1.84035 1.85100 3.36052 1.86540 1.82394 1.85724 1.84927 1.82372 1.86267 3.41770 1.75806 2.10806 2.14394 1.75317 1.78098 1.83996 1.86889 1.89249 2.52002 1.82567 1.88986 1.64603 1.81496 1.77960 1.64472 2.87948 2.12562 2.16842 1.85750 1.75877 1.84164 1.62789 1.85634 1.89278 1.81169 2.17948 2.16830 1.50996 1.96362 2.09528 1.53476 1.85472 1.91856 2.08334 1.86789 1.55444 1.36827 1.86264 2.22639 2.19324 1.79584 1.79788 1.83287 1.73257 1.80285 1.85459 1.75858 1.82917 2.38907 1.82310 1.78031 1.81961 1.79875 1.73183 1.86157 1.75714 1.91309 1.83715 1.85202 1.69086 1.80806 1.83645 1.95934 1.55999 3.01911 3.27743 3.08499 2.91005 3.00806 3.01582 3.04897 3.10305 3.04946 3.07389 2.95834 3.05336 3.16165 3.05861 2.97324 3.02810 3.04069 3.18851 2.94148 2.93630 3.12401 2.90681 3.31557 3.23225 3.04074 3.21871 3.22027 3.29688 3.09313 3.09125 2.98510 3.31236 3.10637 3.14946 3.28952 3.14459 3.25328 3.25031 3.14059 3.11110 -0.61172 1.17763 -2.02588 1.25912 3.04848 -0.15504 3.07997 -1.41386 1.66582 -1.43154 0.42301 0.45364 2.30820 2.90239 -1.52624 2.89859 1.01354 -0.88412 0.72953 -1.15551 -3.05317 -1.15923 -3.04427 1.34125 -1.22451 -3.05388 3.13711 1.30774 1.35523 -0.47415 2.17606 0.29744 -0.98393 -2.86255 1.63759 -2.17097 -0.50720 -1.61541 0.85922 2.52298 -1.44397 2.99478 0.77070 1.66145 -0.18299 -2.40706 -2.13847 -0.34474 -0.28163 1.51210 -2.15204 1.89876 -0.23570 -0.47430 -2.70669 1.44204 0.92910 -0.87651 -0.13350 -1.87195 1.69239 -0.04607 -2.76832 1.05236 -0.80605 2.13640 -2.26489 -1.83291 0.04899 -0.07522 1.80668 1.00652 -0.82386 -3.01089 1.44193 -0.77412 -2.60450 2.66118 -1.74956 0.58736 -1.21232 0.66012 2.99704 0.34046 2.21290 -1.73336 -1.19543 0.57085 2.95681 -1.56010 0.68226 2.44854 0.13726 -1.71619 2.10084 0.24740 -2.00655 2.42319 0.90354 2.82076 -3.03496 -1.11775 -0.73552 1.18169 -1.69556 0.19542 2.71152 -1.68068 -0.38282 1.50816 3.08844 1.11205 0.96550 -1.01089 -0.91485 -2.89124 -3.12333 -1.27648 -1.30041 0.54644 0.55572 2.40257 -1.39964 0.53568 3.04580 -1.30207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001766 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.943069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 10 10 11 12 13 14 14 14 14 15 17 17 17 18 20 20 20 22 23 23 26 26 29 29 29 31 32 32 32 35 35 38 38 41 41 41 25 30 43 45 10 17 12 5 8 9 20 7 9 28 12 11 39 12 13 23 15 16 27 34 29 18 19 24 35 21 22 43 26 24 25 27 28 30 31 36 38 33 34 44 36 37 39 40 42 44 45 1.7849 1.777 0.9772 0.982 0.9795 1.8181 0.9648 0.9756 0.9817 1.8239 1.9156 0.9654 0.978 1.8403 1.7876 0.977 1.8164 1.8787 0.9912 1.7255 0.9882 0.9649 1.835 1.8398 1.7462 0.9877 0.9649 1.8291 1.7462 0.9654 0.9929 1.8374 1.7177 0.9794 0.9808 0.9787 0.9799 0.9853 0.9888 1.7547 1.743 0.9739 0.9795 1.7777 0.9871 0.9652 0.9828 0.9786 0.9651 0.9857 1.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 30 30 43 5 5 8 7 7 9 2 2 11 10 3 3 3 8 8 11 15 15 15 16 16 27 2 2 2 18 18 19 5 5 5 21 21 22 13 13 24 22 22 27 15 15 15 30 30 31 33 33 34 18 18 36 31 31 39 42 42 44 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 11 12 12 12 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 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 30 43 45 43 45 45 8 9 9 9 28 28 11 39 39 12 8 11 13 11 13 13 16 27 34 27 34 34 18 19 24 19 24 24 21 22 43 22 43 43 24 25 25 27 28 28 30 31 36 31 36 36 34 44 44 36 37 37 39 40 40 44 45 45 100.7142 120.7951 122.8713 100.4178 102.0066 105.4286 107.0752 108.4703 144.349 104.5987 108.2731 94.298 103.9862 101.9273 94.2196 164.9766 121.779 124.2324 106.4332 100.7959 105.5084 93.2673 106.3557 108.4464 103.7728 124.8894 124.2165 86.5516 112.5208 120.0555 87.9275 106.2638 109.9242 119.3613 106.9811 89.0696 78.378 106.7017 127.5555 125.6931 102.8881 103.0237 105.0155 99.2294 103.2896 106.2603 100.7589 104.7908 136.9088 104.4476 102.0127 104.2388 103.052 99.2295 106.6373 100.6691 109.5998 105.2471 106.1166 96.8707 103.5924 105.2279 112.2414 89.3813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 12 14 17 20 17 1 14 6 1 29 14 29 10 1 32 1 10 4 4 4 12 14 17 20 17 1 14 6 1 29 14 29 10 1 32 2 5 8 9 13 15 18 22 24 25 27 28 30 31 34 36 39 43 44 45 2 5 8 9 13 15 18 22 24 25 27 28 30 31 34 36 39 43 44 17 20 12 6 23 29 35 26 23 23 26 26 29 38 32 35 38 20 41 41 17 20 12 6 23 29 35 26 23 23 26 26 29 38 32 35 38 20 41 5 17 1 14 2 5 1 4 6 4 1 1 2 5 1 2 1 3 1 14 5 17 1 14 2 5 1 4 6 4 1 1 2 5 1 2 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.7873 176.7588 166.7214 172.3494 172.8161 174.6984 177.7855 174.7454 176.1153 169.5241 174.9616 181.1527 175.2382 170.364 173.5076 174.2484 182.7 168.5268 168.2343 178.9897 166.5141 190.0141 185.1944 174.2104 184.4099 184.5181 188.9024 177.2193 177.1163 171.0206 189.7818 177.9762 180.4456 188.5132 180.1953 186.3901 186.2176 179.9276 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 25 25 25 30 30 30 45 45 45 30 30 43 43 45 45 25 25 25 43 43 43 45 45 45 25 25 30 30 43 43 5 5 8 8 5 5 5 9 9 9 8 8 8 9 9 9 7 7 9 9 11 11 11 39 39 39 2 39 2 2 11 11 10 10 10 3 3 8 8 11 11 15 15 16 16 34 34 16 16 16 27 27 27 34 34 34 15 15 16 16 27 27 2 2 18 18 19 19 2 2 19 19 24 24 5 5 21 21 43 43 15 15 30 30 31 31 15 15 30 30 36 36 33 33 34 1 1 1 1 1 1 1 1 1 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 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 6 6 6 6 12 12 12 12 12 12 20 20 20 20 20 20 26 26 26 26 17 17 17 17 17 17 11 11 38 38 38 38 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 5 21 22 5 21 22 5 21 22 13 24 13 24 13 24 15 31 36 15 31 36 15 31 36 42 44 42 44 42 44 7 28 7 28 3 11 13 3 11 13 21 22 43 21 22 43 22 27 22 27 18 19 24 18 19 24 12 12 31 40 31 40 3 8 13 24 25 24 25 24 25 22 28 22 28 22 28 30 31 36 30 31 36 30 31 36 33 44 33 44 33 44 13 25 13 25 13 25 36 37 36 37 36 37 27 28 27 28 27 28 18 37 18 37 18 37 39 40 39 40 39 40 42 45 42 -34.9943 67.4658 -116.0099 72.1655 174.6256 -8.8501 176.446 -81.094 95.4304 -82.0317 24.2234 25.9366 132.1917 166.3279 -87.417 166.0501 58.0624 -50.6481 41.7762 -66.2116 -174.9221 -66.4304 -174.4181 76.8713 -70.1768 -175.0002 179.7729 74.9495 77.7189 -27.1045 124.6773 17.0539 -56.4581 -164.0815 93.8165 -124.3969 -29.0731 -92.5216 49.265 144.5888 -82.7099 171.6331 44.1683 95.1739 -10.4832 -137.948 -122.5126 -19.7804 -16.1323 86.5999 -123.3019 108.7812 -13.5054 -27.1962 -155.1132 82.6002 53.2159 -50.1954 -7.6274 -107.2316 96.98 -2.6242 -158.6244 60.2777 -46.1931 122.4224 -129.7518 -105.0194 2.8063 -4.2861 103.5397 57.6824 -47.1731 -172.4893 82.6552 -44.3201 -149.1755 152.4505 -100.2759 33.5906 -69.4729 37.8008 171.6672 19.5309 126.8046 -99.3289 -68.4681 32.7281 169.4773 -89.3265 39.1191 140.3153 7.8646 -98.3475 120.3836 14.1715 -114.9664 138.8215 51.7586 161.5852 -173.8896 -64.0631 -42.1479 67.6787 -97.1457 11.1865 155.406 -96.2619 -21.9548 86.3773 176.9669 63.7523 55.3086 -57.9061 -52.4159 -165.6305 -178.929 -73.1167 -74.4924 31.3198 31.8582 137.6704 -80.2365 30.6264 174.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0492986464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1885,-1.3574,1.2357;-3.7414,.5099,-.6327;-2.8608,2.1584,2.712;.0754,2.3365,.9899;.6917,1.6629,1.3337;1.6307,3.8383,-.7612;1.1755,3.8233,-1.6124;-.7922,2.1809,1.4223;.9943,3.4404,-.1342;-3.5887,1.4769,-.6652;-3.316,1.7037,.2451;-2.4632,1.7829,1.9172;-2.4775,.7988,2.0346;2.69,-.6385,-1.9336;1.7118,-.7588,-1.8617;2.9281,-.8822,-2.8364;-3.8383,-1.2962,-.4486;-3.2725,-1.774,-1.1022;-4.6961,-1.7378,-.46;2.2097,.5451,1.6743;2.604,.8494,2.5013;2.6938,1.0066,.9405;-2.4439,-.9246,1.9569;-2.9433,-1.1161,1.1364;-1.5081,-1.1177,1.7357;3.3802,1.6566,-.4937;3.1422,.9425,-1.1192;2.792,2.4119,-.7027;.0146,-.9272,-1.4868;.0564,-1.0962,-.517;-.3526,-.0122,-1.5622;3.5708,-1.7697,.4755;3.1902,-1.0713,1.0377;3.3455,-1.472,-.4301;-2.1236,-2.4742,-2.2151;-1.3101,-1.966,-1.9818;-1.9366,-3.3852,-1.9569;-.9484,1.6258,-1.5614;-1.9034,1.5686,-1.3364;-.5302,1.9021,-.7209;1.6982,-3.6842,1.1037;1.9338,-4.0694,1.9566;.8743,-.6988,1.4613;2.4521,-3.0939,.8691;.6388,-2.2289,1.279; 0.3146975 0.2412290 0.1915914 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. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.43D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 45 MxSgA2= 45. 1 2.37919605e-01 -1.87618455e+00 1.91923428e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001415108 0.001214189 0.000155880 -0.002083934 -0.000802518 0.002469231 0.000377630 0.002858601 0.000099573 0.000638626 -0.001289511 -0.003878348 0.000779823 -0.001533925 0.003395664 0.002935347 -0.000529815 -0.000102639 -0.002180839 -0.001978492 -0.002333724 -0.001952658 0.001301300 0.000579389 -0.001809523 0.003141764 0.002013324 -0.000994133 -0.000484178 -0.002938758 0.002493107 0.002212165 0.001505434 0.000213724 -0.001123908 -0.002766983 -0.000344195 0.000190315 0.000565444 0.002172632 -0.000206340 0.000970971 -0.001420579 0.000707797 -0.000483823 -0.000215219 -0.002373744 -0.001281962 0.001786011 0.001939520 -0.001172043 -0.000398575 -0.000974838 0.000317373 -0.002880336 0.000859641 0.000287261 -0.001382738 0.000837527 -0.000830343 0.001708785 0.001013978 0.001825858 0.000470004 -0.000004203 0.000339271 -0.000308422 0.002426145 0.001721102 -0.002262569 -0.001173245 -0.001399074 0.001543886 -0.002306064 0.000634751 0.002220094 -0.000587531 0.000620188 -0.001909660 -0.002250646 0.000448790 0.000383466 0.000867568 -0.001982812 -0.000669185 -0.000831405 -0.000689092 0.000112787 0.000402913 0.000561546 -0.000236530 -0.000722749 0.000672195 -0.000501650 -0.002235067 0.002221552 0.002498278 0.002755168 0.000393868 -0.000199232 -0.000384512 -0.002868116 -0.002596091 -0.001034702 -0.000790437 0.002564268 -0.000155552 -0.001659510 -0.000109213 -0.000666572 0.003345811 0.000279544 -0.001462372 -0.002627753 -0.000985640 0.000655953 -0.000191104 0.003680242 0.002302249 0.000862314 -0.002459519 -0.000646102 -0.000356107 -0.000317196 0.000492397 0.003260661 0.001464566 0.000353675 -0.000215655 0.001361589 -0.000973670 -0.000448762 -0.000051664 0.000198795 -0.000250403 0.003878348 0.001591208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22701017199 -1147.22701255688 -0.000002384889 -1147.22701252751 0.000000029371 -1147.22701259978 -0.000000072273 -1147.22701260039 -0.000000000615 -1147.22701260050 -0.000000000103 -1147.22701260 6 1.143306007656e+03 -5.597034327784e+03 1.863470391861e+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) PT48170.300S Thu Jul 18 22:32:16 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 -0.844088 0.393069 0.334921 -0.805977 0.400341 -0.685030 0.307271 0.415179 0.379466 -0.736576 0.354741 -0.776858 0.424055 -0.780844 0.419493 0.343990 -0.795240 0.433375 0.347323 -0.764488 0.334715 0.407252 -0.736914 0.376303 0.378881 -0.810473 0.402150 0.429688 -0.873718 0.416523 0.480643 -0.657220 0.287445 0.389775 -0.683227 0.378532 0.299534 -0.781625 0.413389 0.333664 -0.776871 0.328788 0.418087 0.426338 0.454218 -0.00000 -19.13248 -19.12822 -19.12797 -19.12736 -19.12503 -19.12333 -19.12272 -19.12213 -19.12016 -19.11807 -19.11773 -19.11547 -19.11279 -19.11274 -19.11264 -1.03072 -1.02440 -1.02206 -1.01870 -1.01745 -1.01424 -1.01313 -1.00905 -1.00713 -1.00238 -0.99966 -0.99582 -0.99424 -0.99284 -0.98735 -0.54721 -0.54227 -0.53973 -0.53930 -0.53795 -0.53628 -0.53022 -0.52961 -0.52821 -0.52700 -0.52637 -0.52500 -0.52104 -0.52014 -0.51751 -0.44389 -0.43635 -0.43055 -0.42419 -0.41255 -0.41090 -0.40972 -0.40142 -0.39927 -0.39468 -0.39284 -0.38212 -0.37961 -0.37663 -0.36539 -0.33188 -0.32976 -0.32807 -0.32648 -0.32566 -0.32557 -0.32389 -0.32210 -0.31991 -0.31881 -0.31835 -0.31737 -0.31619 -0.31456 -0.31194 -0.00218 0.02562 0.03131 0.03943 0.05691 0.06044 0.06752 0.07343 0.08077 0.09616 0.10112 0.10229 0.10834 0.11135 0.11481 0.12176 0.12698 0.12850 0.13500 0.14317 0.14577 0.14705 0.15190 0.15564 0.15760 0.16441 0.16993 0.17272 0.17611 0.18160 0.18396 0.18649 0.19283 0.19579 0.20089 0.20308 0.20962 0.21322 0.21784 0.21906 0.22243 0.22456 0.22741 0.23164 0.23413 0.24266 0.24646 0.24971 0.25339 0.25558 0.25985 0.26135 0.26799 0.27105 0.27157 0.27675 0.27852 0.27938 0.28380 0.28684 0.28959 0.29281 0.29786 0.29979 0.30032 0.30326 0.30555 0.31140 0.31360 0.32091 0.33980 0.34049 0.34575 0.36470 0.37207 0.37924 0.39520 0.40452 0.41301 0.44022 0.44810 0.45260 0.46057 0.46913 0.47975 0.48491 0.50152 0.50557 0.51410 0.51775 0.52868 0.53492 0.53922 0.55346 0.55518 0.56219 0.56658 0.57360 0.58309 0.58782 0.59482 0.59905 0.60306 0.61168 0.61365 0.61474 0.62663 0.63053 0.64047 0.65055 0.65782 0.67114 0.67568 0.68234 0.69267 0.69973 0.70826 0.71710 0.72933 0.75155 0.94342 0.94838 0.95714 0.96251 0.96904 0.97468 0.98166 0.99446 0.99815 1.00295 1.00343 1.01533 1.02074 1.02534 1.02713 1.03200 1.04155 1.04930 1.05266 1.05818 1.06545 1.06752 1.07106 1.07322 1.07879 1.08524 1.09000 1.09729 1.09994 1.10540 1.11089 1.11163 1.11561 1.12707 1.13098 1.14007 1.14160 1.15181 1.16157 1.16840 1.16979 1.17945 1.19703 1.20846 1.23183 1.23793 1.25001 1.26726 1.27450 1.27678 1.27941 1.28900 1.29209 1.29622 1.31889 1.32246 1.32591 1.33228 1.33871 1.34094 1.34973 1.35623 1.36083 1.36778 1.38544 1.38822 1.39436 1.39752 1.40684 1.41523 1.43169 1.43420 1.44337 1.45156 1.45637 1.46456 1.46826 1.47863 1.47959 1.48473 1.50374 1.50768 1.52908 1.53081 1.54775 1.56227 1.56695 1.57891 1.58070 1.58330 1.59575 1.60220 1.61661 1.62233 1.62612 1.64335 1.64953 1.65444 1.66860 1.67123 1.67738 1.69584 1.69919 1.70923 1.72584 1.73127 1.74666 1.74964 1.75340 1.76982 1.78192 1.79042 1.80434 1.81219 1.81550 1.82306 1.83698 1.84767 1.86714 1.86961 2.02128 2.02775 2.03377 2.03863 2.04684 2.05801 2.06629 2.15095 2.21548 2.22260 2.23550 2.26941 2.27874 2.29733 2.30044 2.30703 2.32713 2.33885 2.35514 2.36044 2.36890 2.37650 2.39607 2.41286 2.42018 2.45630 2.46597 2.47602 2.51107 2.54909 2.55858 2.57786 2.59261 2.59516 2.60752 2.62340 2.65102 2.67888 2.68470 2.70516 2.71363 2.71980 2.72769 2.73146 2.73873 2.75518 2.76152 2.76779 2.77807 2.79095 2.79954 2.81296 2.83734 2.84272 2.85260 2.86357 2.87333 2.88906 2.89621 2.92323 3.06372 3.06651 3.07957 3.08311 3.08513 3.09172 3.09675 3.09969 3.10240 3.10798 3.10863 3.11257 3.11584 3.12635 3.12985 3.13286 3.13685 3.13912 3.14883 3.15260 3.16049 3.16281 3.16772 3.17470 3.17889 3.18394 3.18853 3.19364 3.20240 3.20570 3.29732 3.30220 3.31134 3.31485 3.31641 3.32092 3.32293 3.33133 3.34024 3.35126 3.35797 3.36275 3.36887 3.37547 3.38702 3.68465 3.68786 3.70351 3.70733 3.71530 3.72660 3.72734 3.73696 3.74118 3.74880 3.76027 3.77754 3.78707 3.79735 3.82054 3.90365 3.91254 3.91844 3.92410 3.92600 3.92971 3.93255 3.93702 3.94526 3.95125 3.96067 3.96442 3.97469 4.00200 4.00699 5.00509 5.00868 5.01697 5.02494 5.03019 5.03397 5.03952 5.04500 5.05373 5.05839 5.07921 5.09195 5.11454 5.12841 5.25990 5.36341 5.37794 5.38442 5.40133 5.41767 5.43424 5.44445 5.45395 5.46012 5.47894 5.48521 5.50148 5.51643 5.55888 5.57059 5.64596 5.66099 5.66614 5.67026 5.67361 5.68732 5.69090 5.70954 5.71594 5.74373 5.75596 5.76638 5.78151 5.78788 5.81159 49.87300 49.88614 49.88901 49.90444 49.91201 49.92123 49.92798 49.93184 49.93699 49.93957 49.95126 49.96324 49.97533 49.98353 49.99035 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 -0.813803 0.393021 0.345712 -0.793431 0.382795 -0.696974 0.308628 0.424306 0.386340 -0.746959 0.358607 -0.766120 0.406454 -0.760824 0.384974 0.355388 -0.774680 0.424628 0.347538 -0.732456 0.331821 0.400543 -0.757706 0.384900 0.394021 -0.810785 0.397356 0.429334 -0.817715 0.406667 0.443234 -0.699997 0.326232 0.384431 -0.732571 0.405304 0.312974 -0.803072 0.403999 0.360015 -0.753709 0.324970 0.391570 0.406781 0.438261 -0.00000 -3.40187998e-01 -1.74448432e+00 1.89181264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8647 -4.4340 4.8085 6.5977 -117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642 -9.8785 -7.1783 17.0568 2.5159 -5.1837 9.1642 -135.6963 -95.1965 42.8411 -61.3119 -73.7858 35.4267 79.8022 14.6146 22.8887 -33.9050 -3949.1539 -2782.0912 -1182.2189 246.2574 -81.9940 -63.5689 -45.3171 -106.2197 32.8477 -1133.7108 -701.8017 -511.0258 175.4249 22.8474 -134.2463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2270126 7.031E-9 2.008E-5 -3.2841728,9.3812661,-6.0970934,6.6504001,0.6980748,8.5844625 C01 [X(H30O15)] -0.5957504 0.7265952 2.4197209 0.000012033 -0.000011363 -0.000085631 -0.000009844 0.000008249 -0.000012554 -0.000008618 0.000006574 0.000008585 0.000001283 0.000013331 0.000003357 0.000008011 0.000000003 -0.000021994 -0.000004839 -0.000003391 -0.000002737 0.000005551 -0.000000772 -0.000004541 -0.000034043 -0.000002719 -0.000008483 0.000010385 -0.000003648 0.000017466 0.000012351 -0.000005590 0.000032138 0.000016720 -0.000000347 -0.000010314 0.000009512 -0.000000067 -0.000025359 -0.000000560 -0.000003514 0.000017743 -0.000018666 -0.000008682 0.000003531 -0.000030752 0.000000950 0.000016138 0.000016297 0.000002804 -0.000014954 0.000004222 0.000030441 0.000012772 -0.000002081 -0.000024053 -0.000022354 -0.000008110 -0.000013091 -0.000004267 0.000035972 0.000011416 0.000026750 -0.000004623 -0.000001288 0.000000695 -0.000028094 -0.000015465 -0.000012613 0.000001214 -0.000010845 -0.000006864 0.000007599 0.000013696 0.000006370 -0.000015538 0.000007098 0.000009961 -0.000025985 0.000016332 0.000003685 0.000026799 -0.000003450 0.000001142 0.000011049 -0.000007670 0.000009582 0.000044098 0.000014547 -0.000059504 0.000010835 0.000018522 0.000050133 -0.000027962 -0.000035250 0.000045120 -0.000013150 -0.000025274 -0.000039272 -0.000007362 -0.000001455 0.000021796 0.000035935 0.000010957 0.000026806 0.000013233 0.000005859 0.000011753 -0.000032363 0.000004094 -0.000008090 -0.000001562 -0.000010451 -0.000005970 0.000018412 0.000058101 0.000002059 0.000027837 -0.000033017 -0.000025713 -0.000027120 -0.000015303 -0.000016285 -0.000004068 0.000024784 -0.000021300 0.000000090 -0.000005482 0.000012891 -0.000008094 -0.000013873 0.000023265 -0.000000677 0.000013551 0.000020365 -0.000015324 -0.000005248 0.000024696 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:-.1631,.1438,1.8296;-2.9452,1.8234,-1.6143;-.395,4.4442,-.4706;1.5507,1.7077,-1.0575;1.8086,1.3073,-.206;3.0462,.3059,-2.9387;2.4163,-.0513,-3.5773;.9005,2.4157,-.8579;2.5175,.9147,-2.3852;-2.34,2.1556,-2.309;-1.732,2.7501,-1.828;-.5029,3.497,-.6193;-.9798,3.1412,.1734;1.2737,-3.1287,-.1818;.4443,-2.5979,-.265;1.0718,-4.0048,-.5321;-3.887,1.1869,-.1953;-3.8688,.2009,-.1408;-4.8075,1.4475,-.0702;2.5675,.2105,1.169;3.288,.7151,1.5667;2.9735,-.3614,.4662;-1.8524,2.2866,1.3921;-2.5985,1.8951,.8927;-1.2613,1.5318,1.599;3.429,-1.4515,-.7807;2.6865,-2.0855,-.7139;3.2757,-.9346,-1.5989;-.8994,-1.4827,-.2775;-.6614,-.8994,.4801;-.753,-.9201,-1.0774;2.1304,-2.4271,2.3937;2.3465,-1.5067,2.16;1.8289,-2.8065,1.5424;-3.6303,-1.5282,-.0898;-2.6453,-1.5781,-.1305;-3.8654,-1.8618,.7849;-.4008,.149,-2.4082;-1.1336,.8034,-2.4338;.3289,.6374,-1.9761;-.1671,-1.8296,3.7832;.0824,-1.5327,4.6669;.793,.2263,1.6454;.6715,-2.1391,3.3677;-.2298,-.4671,2.5955; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF96 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:-.1631,.1438,1.8296;-2.9452,1.8234,-1.6143;-.395,4.4442,-.4706;1.5507,1.7077,-1.0575;1.8086,1.3073,-.206;3.0462,.3059,-2.9387;2.4163,-.0513,-3.5773;.9005,2.4157,-.8579;2.5175,.9147,-2.3852;-2.34,2.1556,-2.309;-1.7321,2.7501,-1.828;-.5029,3.497,-.6193;-.9798,3.1412,.1734;1.2737,-3.1287,-.1818;.4443,-2.5979,-.265;1.0718,-4.0048,-.5321;-3.887,1.1869,-.1953;-3.8688,.2009,-.1408;-4.8075,1.4475,-.0702;2.5675,.2105,1.169;3.288,.7151,1.5667;2.9735,-.3614,.4662;-1.8524,2.2866,1.3921;-2.5985,1.8951,.8927;-1.2613,1.5318,1.599;3.429,-1.4515,-.7807;2.6865,-2.0855,-.7139;3.2757,-.9346,-1.5989;-.8994,-1.4827,-.2775;-.6614,-.8994,.4801;-.753,-.9201,-1.0774;2.1304,-2.4271,2.3937;2.3465,-1.5067,2.16;1.8289,-2.8065,1.5424;-3.6303,-1.5282,-.0898;-2.6453,-1.5781,-.1305;-3.8654,-1.8618,.7849;-.4008,.149,-2.4082;-1.1336,.8034,-2.4338;.3289,.6374,-1.9761;-.1671,-1.8296,3.7832;.0824,-1.5327,4.6669;.793,.2263,1.6454;.6715,-2.1391,3.3677;-.2298,-.4671,2.5955; Optimization 15-agua/ CONF96 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/CONF96/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 4 4 4 5 6 6 6 8 10 10 11 12 13 14 14 14 14 15 17 17 17 18 20 20 20 22 23 23 26 26 29 29 29 31 32 32 32 35 35 38 38 41 41 41 25 30 43 45 10 17 12 5 8 9 20 7 9 28 12 11 39 12 13 23 15 16 27 34 29 18 19 24 35 21 22 43 26 24 25 27 28 30 31 36 38 33 34 44 36 37 39 40 42 44 45 1.7849 1.777 0.9772 0.982 0.9795 1.8181 0.9648 0.9756 0.9817 1.8239 1.9156 0.9654 0.978 1.8403 1.7876 0.977 1.8164 1.8787 0.9912 1.7255 0.9882 0.9649 1.835 1.8398 1.7462 0.9877 0.9649 1.8291 1.7462 0.9654 0.9929 1.8374 1.7177 0.9794 0.9808 0.9787 0.9799 0.9853 0.9888 1.7547 1.743 0.9739 0.9795 1.7777 0.9871 0.9652 0.9828 0.9786 0.9651 0.9857 1.8086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 25 30 30 43 5 5 8 7 7 9 2 2 11 10 3 3 3 8 8 11 15 15 15 16 16 27 2 2 2 18 18 19 5 5 5 21 21 22 13 13 24 22 22 27 15 15 15 30 30 31 33 33 34 18 18 36 31 31 39 42 42 44 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 11 12 12 12 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 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 30 43 45 43 45 45 8 9 9 9 28 28 11 39 39 12 8 11 13 11 13 13 16 27 34 27 34 34 18 19 24 19 24 24 21 22 43 22 43 43 24 25 25 27 28 28 30 31 36 31 36 36 34 44 44 36 37 37 39 40 40 44 45 45 100.7142 120.7951 122.8713 100.4178 102.0066 105.4286 107.0752 108.4703 144.349 104.5987 108.2731 94.298 103.9862 101.9273 94.2196 164.9766 121.779 124.2324 106.4332 100.7959 105.5084 93.2673 106.3557 108.4464 103.7728 124.8894 124.2165 86.5516 112.5208 120.0555 87.9275 106.2638 109.9242 119.3613 106.9811 89.0696 78.378 106.7017 127.5555 125.6931 102.8881 103.0237 105.0155 99.2294 103.2896 106.2603 100.7589 104.7908 136.9088 104.4476 102.0127 104.2388 103.052 99.2295 106.6373 100.6691 109.5998 105.2471 106.1166 96.8707 103.5924 105.2279 112.2414 89.3813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 4 4 4 12 14 17 20 17 1 14 6 1 29 14 29 10 1 32 1 10 4 4 4 12 14 17 20 17 1 14 6 1 29 14 29 10 1 32 1 2 5 8 9 13 15 18 22 24 25 27 28 30 31 34 36 39 43 44 45 2 5 8 9 13 15 18 22 24 25 27 28 30 31 34 36 39 43 44 45 17 20 12 6 23 29 35 26 23 23 26 26 29 38 32 35 38 20 41 41 17 20 12 6 23 29 35 26 23 23 26 26 29 38 32 35 38 20 41 41 5 17 1 14 2 5 1 4 6 4 1 1 2 5 1 2 1 3 1 14 5 17 1 14 2 5 1 4 6 4 1 1 2 5 1 2 1 3 1 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.7873 176.7588 166.7214 172.3494 172.8161 174.6984 177.7855 174.7454 176.1153 169.5241 174.9616 181.1527 175.2382 170.364 173.5076 174.2484 182.7 168.5268 168.2343 178.9897 166.5141 190.0141 185.1944 174.2104 184.4099 184.5181 188.9024 177.2193 177.1163 171.0206 189.7818 177.9762 180.4456 188.5132 180.1953 186.3901 186.2176 179.9276 178.2628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 25 25 25 30 30 30 45 45 45 30 30 43 43 45 45 25 25 25 43 43 43 45 45 45 25 25 30 30 43 43 5 5 8 8 5 5 5 9 9 9 8 8 8 9 9 9 7 7 9 9 11 11 11 39 39 39 2 39 2 2 11 11 10 10 10 3 3 8 8 11 11 15 15 16 16 34 34 16 16 16 27 27 27 34 34 34 15 15 16 16 27 27 2 2 18 18 19 19 2 2 19 19 24 24 5 5 21 21 43 43 15 15 30 30 31 31 15 15 30 30 36 36 33 33 34 34 1 1 1 1 1 1 1 1 1 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 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 6 6 6 6 12 12 12 12 12 12 20 20 20 20 20 20 26 26 26 26 17 17 17 17 17 17 11 11 38 38 38 38 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 5 21 22 5 21 22 5 21 22 13 24 13 24 13 24 15 31 36 15 31 36 15 31 36 42 44 42 44 42 44 7 28 7 28 3 11 13 3 11 13 21 22 43 21 22 43 22 27 22 27 18 19 24 18 19 24 12 12 31 40 31 40 3 8 13 24 25 24 25 24 25 22 28 22 28 22 28 30 31 36 30 31 36 30 31 36 33 44 33 44 33 44 13 25 13 25 13 25 36 37 36 37 36 37 27 28 27 28 27 28 18 37 18 37 18 37 39 40 39 40 39 40 42 45 42 45 -34.9943 67.4658 -116.0099 72.1655 174.6256 -8.8501 176.446 -81.094 95.4304 -82.0317 24.2234 25.9366 132.1917 166.3279 -87.417 166.0501 58.0624 -50.6481 41.7762 -66.2116 -174.9221 -66.4304 -174.4181 76.8713 -70.1768 -175.0002 179.7729 74.9495 77.7189 -27.1045 124.6773 17.0539 -56.4581 -164.0815 93.8165 -124.3969 -29.0731 -92.5216 49.265 144.5888 -82.7099 171.6331 44.1683 95.1739 -10.4832 -137.948 -122.5126 -19.7804 -16.1323 86.5999 -123.3019 108.7812 -13.5054 -27.1962 -155.1132 82.6002 53.2159 -50.1954 -7.6274 -107.2316 96.98 -2.6242 -158.6244 60.2777 -46.1931 122.4224 -129.7518 -105.0194 2.8063 -4.2861 103.5397 57.6824 -47.1731 -172.4893 82.6552 -44.3201 -149.1755 152.4505 -100.2759 33.5906 -69.4729 37.8008 171.6672 19.5309 126.8046 -99.3289 -68.4681 32.7281 169.4773 -89.3265 39.1191 140.3153 7.8646 -98.3475 120.3836 14.1715 -114.9664 138.8215 51.7586 161.5852 -173.8896 -64.0631 -42.1479 67.6787 -97.1457 11.1865 155.406 -96.2619 -21.9548 86.3773 176.9669 63.7523 55.3086 -57.9061 -52.4159 -165.6305 -178.929 -73.1167 -74.4924 31.3198 31.8582 137.6704 -80.2365 30.6264 174.4821 -74.6549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00057 0.00071 0.00081 0.00087 0.00088 0.00100 0.00120 0.00150 0.00158 0.00160 0.00175 0.00199 0.00232 0.00243 0.00268 0.00282 0.00302 0.00326 0.00356 0.00406 0.00423 0.00434 0.00450 0.00481 0.00498 0.00554 0.00568 0.00586 0.00624 0.00638 0.00661 0.00685 0.00725 0.00743 0.00781 0.00786 0.00824 0.00856 0.00871 0.00926 0.00948 0.00954 0.00993 0.01011 0.01018 0.01053 0.01072 0.01074 0.01106 0.01131 0.01158 0.01195 0.01207 0.01229 0.01263 0.01271 0.01319 0.01327 0.01354 0.01374 0.01430 0.01443 0.01485 0.01496 0.01520 0.01558 0.01592 0.01654 0.01707 0.01769 0.01800 0.01843 0.01893 0.01960 0.01966 0.02125 0.02191 0.02408 0.02824 0.03151 0.03435 0.03574 0.03677 0.04290 0.04350 0.04390 0.04579 0.04929 0.04938 0.05277 0.05365 0.05483 0.06372 0.06484 0.06707 0.07133 0.08216 0.09380 0.33985 0.35225 0.36610 0.39696 0.40787 0.41594 0.42240 0.42654 0.43291 0.43434 0.43747 0.44664 0.44783 0.45212 0.45349 0.45874 0.46480 0.46578 0.46838 0.47093 0.47381 0.47821 0.48211 0.52606 0.52635 0.52660 0.52739 0.52742 0.52769 0.52776 Angle between quadratic step and forces= 65.93 degrees. 1 2 3 0.00223555 0.00000724 0.00000000 0.00000537 0.00000282 0.00000282 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 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.37292 3.35803 1.84662 1.85564 1.85100 3.43565 1.82328 1.84366 1.85521 3.44661 3.61998 1.82433 1.84819 3.47760 3.37816 1.84618 3.43247 3.55023 1.87304 3.26073 1.86745 1.82336 3.46768 3.47675 3.29990 1.86642 1.82345 3.45645 3.29982 1.82433 1.87640 3.47211 3.24594 1.85085 1.85343 1.84947 1.85175 1.86188 1.86853 3.31594 3.29385 1.84043 1.85106 3.35931 1.86542 1.82396 1.85724 1.84937 1.82370 1.86276 3.41775 1.75779 2.10827 2.14451 1.75262 1.78035 1.84008 1.86882 1.89316 2.51937 1.82559 1.88972 1.64581 1.81490 1.77897 1.64444 2.87938 2.12544 2.16826 1.85761 1.75922 1.84147 1.62782 1.85626 1.89275 1.81118 2.17973 2.16799 1.51061 1.96386 2.09536 1.53463 1.85465 1.91854 2.08325 1.86717 1.55456 1.36795 1.86230 2.22626 2.19376 1.79574 1.79810 1.83287 1.73188 1.80274 1.85459 1.75857 1.82894 2.38951 1.82295 1.78046 1.81931 1.79860 1.73188 1.86117 1.75701 1.91288 1.83691 1.85208 1.69071 1.80803 1.83657 1.95898 1.56000 3.01946 3.27751 3.08502 2.90984 3.00806 3.01621 3.04906 3.10294 3.04988 3.07379 2.95875 3.05366 3.16171 3.05848 2.97341 3.02828 3.04121 3.18872 2.94135 2.93624 3.12396 2.90622 3.31637 3.23225 3.04055 3.21856 3.22045 3.29697 3.09306 3.09126 2.98487 3.31232 3.10627 3.14937 3.29018 3.14500 3.25312 3.25011 3.14033 3.11127 -0.61076 1.17750 -2.02475 1.25953 3.04779 -0.15446 3.07956 -1.41536 1.66557 -1.43172 0.42278 0.45268 2.30718 2.90297 -1.52571 2.89812 1.01338 -0.88398 0.72913 -1.15561 -3.05297 -1.15943 -3.04417 1.34166 -1.22482 -3.05433 3.13763 1.30812 1.35645 -0.47306 2.17603 0.29765 -0.98538 -2.86376 1.63741 -2.17114 -0.50742 -1.61481 0.85984 2.52355 -1.44356 2.99556 0.77088 1.66110 -0.18297 -2.40765 -2.13825 -0.34523 -0.28156 1.51145 -2.15202 1.89859 -0.23571 -0.47466 -2.70724 1.44165 0.92879 -0.87607 -0.13312 -1.87154 1.69262 -0.04580 -2.76852 1.05204 -0.80622 2.13667 -2.26460 -1.83293 0.04898 -0.07481 1.80711 1.00675 -0.82333 -3.01051 1.44261 -0.77353 -2.60360 2.66076 -1.75014 0.58627 -1.21253 0.65975 2.99616 0.34088 2.21316 -1.73362 -1.19499 0.57121 2.95794 -1.55904 0.68276 2.44896 0.13726 -1.71649 2.10109 0.24734 -2.00654 2.42289 0.90336 2.82019 -3.03495 -1.11811 -0.73562 1.18122 -1.69551 0.19524 2.71235 -1.68009 -0.38318 1.50757 3.08866 1.11269 0.96532 -1.01065 -0.91483 -2.89080 -3.12290 -1.27613 -1.30014 0.54663 0.55603 2.40280 -1.40039 0.53453 3.04529 -1.30297 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 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1.44427 0.92438 -0.88363 -0.13335 -1.87050 1.69277 -0.04438 -2.76396 1.05802 -0.80115 2.13508 -2.26692 -1.83226 0.04893 -0.07683 1.80436 1.00745 -0.82334 -3.01426 1.43814 -0.77404 -2.60482 2.66643 -1.74435 0.59343 -1.21252 0.65989 2.99767 0.34009 2.21249 -1.73291 -1.19493 0.56984 2.95351 -1.56490 0.68231 2.44708 0.13760 -1.71430 2.09824 0.24634 -2.00673 2.42456 0.90393 2.82175 -3.03739 -1.11958 -0.73488 1.18293 -1.69574 0.19555 2.71276 -1.67914 -0.38421 1.50707 3.08430 1.10643 0.96266 -1.01521 -0.91721 -2.89509 -3.12233 -1.27618 -1.29984 0.54630 0.55548 2.40162 -1.39954 0.53726 3.04615 -1.30024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.011728 0.002238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.462276e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1443.0649892850 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) -0.0488257997 PCM SMD-Coulomb. 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0.3146975 0.2412290 0.1915914 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.43D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22701260047 -1147.22701260 1 1.143306018015e+03 -5.597034364534e+03 1.863470418252e+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= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.60D+01 1.21D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.95D+00 1.41D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.98D-02 1.26D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.81D-05 5.02D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.83D-08 1.89D-05. 72 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.07D-10 5.10D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.08D-14 2.03D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 7.71D-16 1.98D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 7.62D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 757 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.163 -0.100 170.930 -1.935 0.195 164.875 156.811 0.289 157.311 -1.232 0.597 154.635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17654.700S Thu Jul 18 22:50:49 2024 -19.13248 -19.12822 -19.12797 -19.12736 -19.12503 -19.12333 -19.12272 -19.12213 -19.12016 -19.11807 -19.11773 -19.11547 -19.11279 -19.11274 -19.11264 -1.03072 -1.02440 -1.02206 -1.01870 -1.01745 -1.01424 -1.01313 -1.00905 -1.00713 -1.00238 -0.99966 -0.99582 -0.99424 -0.99284 -0.98735 -0.54721 -0.54227 -0.53973 -0.53930 -0.53795 -0.53628 -0.53022 -0.52961 -0.52821 -0.52700 -0.52637 -0.52500 -0.52104 -0.52014 -0.51751 -0.44389 -0.43635 -0.43055 -0.42419 -0.41255 -0.41090 -0.40972 -0.40143 -0.39927 -0.39468 -0.39284 -0.38212 -0.37961 -0.37663 -0.36539 -0.33188 -0.32976 -0.32807 -0.32648 -0.32566 -0.32557 -0.32389 -0.32210 -0.31991 -0.31881 -0.31835 -0.31737 -0.31619 -0.31456 -0.31194 -0.00218 0.02562 0.03131 0.03943 0.05691 0.06044 0.06752 0.07343 0.08077 0.09616 0.10112 0.10229 0.10834 0.11135 0.11481 0.12176 0.12698 0.12850 0.13500 0.14317 0.14577 0.14705 0.15190 0.15564 0.15760 0.16441 0.16993 0.17272 0.17611 0.18160 0.18396 0.18649 0.19283 0.19579 0.20089 0.20308 0.20962 0.21322 0.21784 0.21906 0.22243 0.22456 0.22741 0.23164 0.23413 0.24266 0.24646 0.24971 0.25339 0.25558 0.25985 0.26135 0.26799 0.27105 0.27157 0.27675 0.27852 0.27938 0.28380 0.28684 0.28959 0.29281 0.29786 0.29979 0.30032 0.30326 0.30555 0.31140 0.31360 0.32091 0.33980 0.34049 0.34575 0.36470 0.37207 0.37924 0.39520 0.40452 0.41301 0.44022 0.44810 0.45260 0.46057 0.46913 0.47975 0.48491 0.50152 0.50557 0.51410 0.51775 0.52868 0.53492 0.53922 0.55346 0.55518 0.56219 0.56658 0.57360 0.58309 0.58782 0.59482 0.59905 0.60306 0.61168 0.61365 0.61474 0.62663 0.63053 0.64047 0.65055 0.65782 0.67114 0.67568 0.68234 0.69267 0.69973 0.70826 0.71710 0.72933 0.75155 0.94342 0.94838 0.95714 0.96251 0.96904 0.97468 0.98166 0.99446 0.99815 1.00295 1.00343 1.01533 1.02074 1.02534 1.02713 1.03200 1.04155 1.04930 1.05266 1.05818 1.06545 1.06752 1.07106 1.07322 1.07879 1.08524 1.09000 1.09729 1.09994 1.10540 1.11089 1.11163 1.11561 1.12707 1.13098 1.14007 1.14160 1.15181 1.16157 1.16840 1.16979 1.17945 1.19703 1.20846 1.23183 1.23793 1.25001 1.26726 1.27450 1.27678 1.27941 1.28900 1.29209 1.29622 1.31889 1.32246 1.32591 1.33228 1.33871 1.34094 1.34973 1.35623 1.36083 1.36778 1.38544 1.38822 1.39436 1.39752 1.40684 1.41523 1.43169 1.43420 1.44337 1.45156 1.45637 1.46456 1.46826 1.47863 1.47959 1.48473 1.50374 1.50768 1.52908 1.53081 1.54775 1.56227 1.56695 1.57891 1.58070 1.58330 1.59575 1.60220 1.61661 1.62233 1.62612 1.64335 1.64953 1.65444 1.66860 1.67123 1.67738 1.69584 1.69919 1.70923 1.72584 1.73127 1.74666 1.74964 1.75340 1.76982 1.78192 1.79042 1.80434 1.81219 1.81550 1.82306 1.83698 1.84767 1.86714 1.86961 2.02128 2.02775 2.03377 2.03863 2.04684 2.05801 2.06629 2.15095 2.21548 2.22260 2.23550 2.26941 2.27874 2.29733 2.30044 2.30703 2.32713 2.33885 2.35514 2.36044 2.36890 2.37650 2.39607 2.41286 2.42018 2.45630 2.46597 2.47602 2.51107 2.54909 2.55858 2.57786 2.59261 2.59516 2.60752 2.62340 2.65102 2.67888 2.68470 2.70516 2.71363 2.71980 2.72769 2.73146 2.73873 2.75518 2.76152 2.76779 2.77807 2.79095 2.79954 2.81296 2.83734 2.84272 2.85260 2.86357 2.87333 2.88906 2.89621 2.92323 3.06372 3.06651 3.07957 3.08311 3.08513 3.09172 3.09675 3.09969 3.10240 3.10798 3.10863 3.11257 3.11584 3.12635 3.12985 3.13286 3.13685 3.13912 3.14883 3.15260 3.16049 3.16281 3.16772 3.17470 3.17889 3.18394 3.18853 3.19364 3.20240 3.20570 3.29732 3.30220 3.31134 3.31485 3.31641 3.32092 3.32293 3.33133 3.34024 3.35126 3.35797 3.36275 3.36887 3.37547 3.38702 3.68465 3.68786 3.70351 3.70733 3.71529 3.72660 3.72734 3.73696 3.74118 3.74880 3.76027 3.77754 3.78707 3.79735 3.82054 3.90365 3.91254 3.91844 3.92410 3.92600 3.92971 3.93255 3.93702 3.94526 3.95125 3.96067 3.96442 3.97469 4.00200 4.00699 5.00509 5.00868 5.01697 5.02494 5.03019 5.03397 5.03952 5.04500 5.05373 5.05839 5.07921 5.09195 5.11454 5.12841 5.25990 5.36341 5.37794 5.38442 5.40133 5.41767 5.43424 5.44445 5.45395 5.46012 5.47894 5.48521 5.50148 5.51643 5.55888 5.57059 5.64596 5.66099 5.66614 5.67026 5.67361 5.68732 5.69090 5.70954 5.71594 5.74373 5.75596 5.76638 5.78151 5.78788 5.81159 49.87300 49.88614 49.88901 49.90444 49.91201 49.92123 49.92798 49.93184 49.93699 49.93957 49.95126 49.96324 49.97533 49.98353 49.99035 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 -0.813803 0.393021 0.345712 -0.793431 0.382796 -0.696974 0.308628 0.424307 0.386340 -0.746959 0.358606 -0.766120 0.406454 -0.760825 0.384974 0.355389 -0.774680 0.424628 0.347538 -0.732456 0.331821 0.400543 -0.757707 0.384900 0.394021 -0.810785 0.397356 0.429334 -0.817715 0.406667 0.443234 -0.699997 0.326232 0.384431 -0.732571 0.405304 0.312974 -0.803073 0.403999 0.360015 -0.753709 0.324970 0.391570 0.406781 0.438262 -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 0.016029 0.013671 -0.002006 0.004668 -0.013953 -0.020462 -0.002514 -0.000092 0.021214 0.015906 0.032185 0.010665 -0.014293 -0.039059 -0.021959 0.00000 -3.40188455e-01 -1.74448450e+00 1.89181242e+00 1.70162523e+02 -9.99999135e-02 1.70930180e+02 -1.93473140e+00 1.94631373e-01 1.64874942e+02 -6.3465 -0.0004 0.0007 0.0008 2.6609 10.8790 29.0335 37.2084 43.3762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9176 37.1336 43.2653 46.4015 49.9883 51.9188 53.6231 59.5687 64.9156 66.4437 70.6010 72.5648 77.1866 84.4311 93.3394 96.7126 119.6881 141.4772 150.7165 155.7089 164.0444 167.0537 177.6530 183.7942 188.5535 194.6264 199.7988 205.6212 210.3557 212.4083 224.3132 232.3481 236.8043 239.9873 251.2078 252.0773 256.0234 256.5046 262.1064 274.5416 276.7803 279.6742 282.4854 285.9018 287.3529 290.6448 404.5578 430.3270 432.5328 446.9493 458.6829 471.8617 497.8899 507.0738 521.0270 527.1765 544.5272 557.9750 568.6037 576.7883 584.1255 588.7119 612.4149 628.6617 641.1892 648.4866 663.9822 671.2579 696.2141 700.7136 722.1010 730.8064 737.0417 739.4832 755.5852 762.7130 763.6985 786.7532 795.6666 862.7485 880.1665 888.3931 918.3714 935.8079 1597.3528 1607.0685 1612.7761 1614.8425 1620.2593 1625.5048 1627.3440 1632.1150 1633.0052 1638.3919 1651.4323 1656.3091 1659.1704 1661.1836 1676.9595 3214.3947 3246.5876 3270.5199 3295.6961 3334.7062 3355.6970 3368.1410 3418.1662 3432.3816 3440.2108 3448.2701 3482.7883 3493.4197 3506.4066 3513.3449 3526.2670 3532.9219 3544.3081 3563.8921 3572.6914 3577.9258 3606.8485 3649.4984 3826.6246 3827.5631 3829.5030 3831.4469 3832.0103 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0.0208 0.0210 0.0283 0.0357 0.0405 0.0507 0.0684 0.0778 0.0867 0.0860 0.0566 0.0685 0.0716 0.1236 0.1295 0.1373 0.1425 0.1248 0.1321 0.0374 0.0985 0.0941 0.1141 0.0946 0.0734 0.1235 0.1119 0.1106 0.1553 0.0880 0.1809 0.0623 0.0583 0.1014 0.0977 0.1035 0.1149 0.1172 0.1236 0.1296 0.1396 0.1570 0.1582 0.1652 0.1708 0.1815 0.1928 0.1991 0.2034 0.2099 0.2115 0.2287 0.2429 0.2553 0.2615 0.2697 0.2788 0.2997 0.3026 0.3268 0.3312 0.3289 0.3395 0.3474 0.3552 0.3615 0.3824 0.3899 0.4539 0.4802 0.4794 0.5113 0.5301 1.6169 1.6373 1.6471 1.6502 1.6608 1.6709 1.6703 1.6768 1.6824 1.6948 1.7187 1.7282 1.7329 1.7407 1.7671 6.5014 6.6277 6.6864 6.8284 7.0269 7.0868 7.1442 7.2962 7.3896 7.3826 7.4327 7.5345 7.5962 7.7570 7.7714 7.8043 7.8572 7.9587 8.0310 8.0785 8.0423 8.1885 8.3864 9.2013 9.2060 9.2282 9.2256 9.2293 9.2368 9.2362 1.2668 3.5271 0.6635 4.9875 7.1873 3.3386 1.0324 2.7963 2.2534 4.3933 2.0014 3.3906 5.0957 4.3966 4.7988 6.8078 6.5280 31.8341 18.1944 12.4720 81.8846 3.0463 5.5073 4.0818 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF96/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/ CONF96 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 1443.0649892850 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) -0.0488257997 PCM SMD-Coulomb. 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2.484938 2.138651 5.710465 6.134422 4.750065 3.134119 2.951273 3.914112 4.059252 3.498302 4.520143 0.973914 0.000000 3.571383 7.361565 7.846717 5.216787 4.469989 5.590100 5.843564 5.821946 5.454120 7.538899 7.410549 7.060069 6.718525 1.839818 2.286302 2.512448 7.185934 6.658908 8.046077 3.128437 3.812010 2.906336 6.286049 6.490705 5.326670 3.129408 2.519142 3.932571 3.536664 3.311635 4.133776 0.979539 1.529344 0.000000 4.301315 3.745191 6.803077 6.184748 6.134782 7.487058 7.134835 6.055860 7.002370 4.490031 4.992914 5.942584 5.375699 5.159417 4.216356 5.332878 2.729214 1.746188 3.200160 6.559006 7.459243 6.729171 4.462018 3.707975 4.222324 7.093528 6.372011 7.093886 2.737802 3.087845 3.102265 6.337340 6.386269 5.839638 0.000000 3.601177 3.723130 6.438012 5.409513 5.307420 6.620298 6.311205 5.390088 6.160585 4.333557 4.738091 5.530475 5.013846 4.214905 3.256328 4.457249 3.031692 2.159135 3.719332 5.662256 6.583626 5.779962 4.228859 3.621150 3.818188 6.110360 5.387566 6.134218 1.754722 2.183907 2.215910 5.468079 5.492692 4.932151 0.987138 0.000000 4.338319 4.492551 7.306529 6.743178 6.574150 8.144591 7.859184 6.611383 7.648578 5.295145 5.713877 6.480382 5.807828 5.380547 4.496442 5.541081 3.202420 2.260865 3.545419 6.769360 7.643546 7.008873 4.650780 3.966219 4.354381 7.471871 6.724898 7.585386 3.173331 3.359303 3.747253 6.233621 6.372205 5.821669 0.965196 1.551507 0.000000 4.244480 3.147737 4.712047 2.839501 3.327631 3.491062 3.056604 3.038918 3.017218 2.792251 2.979098 3.797359 3.994175 4.301625 3.585106 4.789845 4.257651 4.143751 5.154829 4.648774 5.452325 4.461945 4.595600 4.333059 4.325609 4.458481 4.170751 3.917356 2.729618 3.083761 1.743030 6.008453 5.581894 5.414224 4.314871 3.634377 5.122788 0.000000 4.421885 2.234745 4.201727 3.149183 3.724669 4.239403 3.826185 3.036482 3.653122 1.816385 2.124814 3.308362 3.505136 5.131064 4.331547 5.621344 3.569164 3.619673 4.415846 5.198966 5.963370 5.160902 4.165827 3.795195 4.100040 5.351140 5.088900 4.812401 3.151279 3.407839 2.226014 6.662891 6.208869 6.133323 4.143036 3.641730 4.992628 0.982810 0.000000 3.868958 3.501040 4.157180 1.866116 2.402429 2.901761 2.719460 2.177024 2.243776 3.088418 2.955162 3.272595 3.549906 4.277347 3.661748 4.918078 4.609373 4.602063 5.538202 3.883976 4.616689 3.735863 4.338539 4.287378 4.013742 3.924739 3.816539 3.361131 2.981356 3.061933 2.098577 5.633088 5.076925 5.146878 4.891161 4.142529 5.609035 0.978643 1.541343 0.000000 2.776861 7.084847 7.583386 6.236629 5.445823 7.750469 8.000811 6.379873 7.265495 7.597257 7.410050 6.918672 6.196829 4.414161 4.165548 4.988774 6.226171 5.763983 6.864535 4.298112 4.829747 4.798088 5.049815 5.304734 4.155349 5.822732 5.332194 6.451436 4.140769 3.466994 4.979538 2.750700 3.009489 3.155871 5.204336 4.639208 4.761178 6.504102 6.820393 6.285035 0.000000 3.304710 7.738383 7.895882 6.739745 5.898289 8.367179 8.695276 6.839792 7.851826 8.254356 7.988637 7.320138 6.570037 5.241798 5.058557 5.841195 6.840529 6.459981 7.431882 4.631331 4.993982 5.232238 5.390203 5.760319 4.539627 6.393956 6.003315 7.057985 5.041179 4.299240 5.836940 3.187785 3.378036 3.799399 6.034126 5.518873 5.546522 7.288269 7.573333 6.992798 0.965059 0.000000 0.977192 5.210602 4.866138 3.173948 2.372203 5.108543 5.476161 3.327391 4.437713 5.401370 4.980954 4.183964 3.715680 3.850461 3.427444 4.766731 5.119857 4.992349 5.983368 1.837360 2.543662 2.547686 3.362613 3.854057 2.434457 3.955967 3.807402 4.247000 3.079348 2.177292 3.334370 3.064229 2.383582 3.206537 5.065118 4.269919 5.177063 4.226470 4.547993 3.674169 3.117532 3.567711 0.000000 2.876443 7.321329 7.694809 5.928996 5.093306 7.168543 7.458944 6.217294 6.769719 7.729050 7.528410 7.002951 6.388460 3.733752 3.668562 4.341560 6.673576 6.196722 7.396118 3.734893 4.270413 4.108309 5.464408 5.752675 4.509916 5.028507 4.552186 5.735842 4.023181 3.413436 4.824303 1.777672 2.159628 2.262018 5.552769 4.853199 5.227968 6.304477 6.750829 6.031785 0.985728 1.550073 2.928556 0.000000 0.981960 5.508339 5.792182 4.609128 3.892507 6.477413 6.728857 4.638365 5.853561 5.948557 5.672266 5.111157 4.410137 4.130099 3.629967 4.898045 4.888654 4.601708 5.632688 3.212269 3.851141 3.847909 3.415240 3.753700 2.460193 5.074894 4.698499 5.486337 3.119869 2.201801 3.737473 3.074566 2.812028 3.289364 4.460962 3.807907 4.294315 5.044388 5.265388 4.736165 1.808595 2.350247 1.558752 2.050409 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:.1885,-1.3574,1.2357;-3.7414,.5099,-.6327;-2.8608,2.1584,2.712;.0754,2.3365,.9899;.6917,1.6629,1.3337;1.6307,3.8383,-.7612;1.1755,3.8233,-1.6124;-.7922,2.1809,1.4223;.9943,3.4404,-.1342;-3.5887,1.4769,-.6652;-3.316,1.7037,.2451;-2.4632,1.7829,1.9172;-2.4775,.7988,2.0346;2.69,-.6385,-1.9336;1.7118,-.7588,-1.8617;2.9281,-.8822,-2.8364;-3.8383,-1.2962,-.4486;-3.2725,-1.774,-1.1022;-4.6961,-1.7378,-.46;2.2097,.5451,1.6743;2.604,.8494,2.5013;2.6938,1.0066,.9405;-2.4439,-.9246,1.9569;-2.9433,-1.1161,1.1364;-1.5081,-1.1177,1.7357;3.3802,1.6566,-.4937;3.1422,.9425,-1.1192;2.792,2.4119,-.7027;.0146,-.9272,-1.4868;.0564,-1.0962,-.517;-.3526,-.0122,-1.5622;3.5708,-1.7697,.4755;3.1902,-1.0713,1.0377;3.3455,-1.472,-.4301;-2.1236,-2.4742,-2.2151;-1.3101,-1.966,-1.9818;-1.9366,-3.3852,-1.9569;-.9484,1.6258,-1.5614;-1.9034,1.5686,-1.3364;-.5302,1.9021,-.7209;1.6982,-3.6842,1.1037;1.9338,-4.0694,1.9566;.8743,-.6988,1.4613;2.4521,-3.0939,.8691;.6388,-2.2289,1.279; 0.3146975 0.2412290 0.1915914 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.43D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22701260049 -1147.22701260 1 1.143306003186e+03 -5.597034360467e+03 1.863470429014e+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. PT231.600S Thu Jul 18 22:51:05 2024 -19.13248 -19.12822 -19.12797 -19.12736 -19.12503 -19.12333 -19.12272 -19.12212 -19.12016 -19.11807 -19.11773 -19.11547 -19.11279 -19.11274 -19.11264 -1.03072 -1.02440 -1.02206 -1.01870 -1.01745 -1.01424 -1.01313 -1.00905 -1.00713 -1.00238 -0.99966 -0.99582 -0.99424 -0.99284 -0.98735 -0.54721 -0.54227 -0.53973 -0.53930 -0.53795 -0.53628 -0.53022 -0.52961 -0.52821 -0.52700 -0.52637 -0.52500 -0.52104 -0.52014 -0.51751 -0.44389 -0.43635 -0.43055 -0.42419 -0.41255 -0.41090 -0.40972 -0.40142 -0.39927 -0.39468 -0.39284 -0.38212 -0.37961 -0.37663 -0.36539 -0.33188 -0.32976 -0.32807 -0.32648 -0.32566 -0.32557 -0.32389 -0.32210 -0.31991 -0.31881 -0.31835 -0.31737 -0.31619 -0.31456 -0.31194 -0.00218 0.02562 0.03131 0.03943 0.05691 0.06044 0.06752 0.07343 0.08077 0.09616 0.10112 0.10229 0.10834 0.11135 0.11481 0.12176 0.12698 0.12850 0.13500 0.14317 0.14577 0.14705 0.15190 0.15564 0.15760 0.16441 0.16993 0.17272 0.17611 0.18160 0.18396 0.18649 0.19283 0.19579 0.20089 0.20308 0.20962 0.21322 0.21784 0.21906 0.22243 0.22456 0.22741 0.23164 0.23413 0.24266 0.24646 0.24971 0.25339 0.25558 0.25985 0.26135 0.26799 0.27105 0.27157 0.27675 0.27852 0.27938 0.28380 0.28684 0.28959 0.29281 0.29786 0.29979 0.30032 0.30326 0.30555 0.31140 0.31360 0.32091 0.33980 0.34049 0.34575 0.36470 0.37207 0.37924 0.39520 0.40452 0.41301 0.44022 0.44810 0.45260 0.46057 0.46913 0.47975 0.48491 0.50152 0.50557 0.51410 0.51775 0.52868 0.53492 0.53922 0.55346 0.55518 0.56219 0.56658 0.57360 0.58309 0.58782 0.59482 0.59905 0.60306 0.61168 0.61365 0.61474 0.62663 0.63053 0.64047 0.65055 0.65782 0.67114 0.67568 0.68234 0.69267 0.69973 0.70826 0.71710 0.72933 0.75155 0.94342 0.94838 0.95714 0.96251 0.96904 0.97468 0.98166 0.99446 0.99815 1.00295 1.00343 1.01533 1.02074 1.02534 1.02713 1.03200 1.04155 1.04930 1.05266 1.05818 1.06545 1.06752 1.07106 1.07322 1.07879 1.08524 1.09000 1.09729 1.09994 1.10540 1.11089 1.11163 1.11561 1.12707 1.13098 1.14007 1.14160 1.15181 1.16157 1.16840 1.16979 1.17945 1.19703 1.20846 1.23183 1.23793 1.25001 1.26726 1.27450 1.27678 1.27941 1.28900 1.29209 1.29622 1.31889 1.32246 1.32591 1.33228 1.33871 1.34094 1.34973 1.35623 1.36083 1.36778 1.38544 1.38822 1.39436 1.39752 1.40684 1.41523 1.43169 1.43420 1.44337 1.45156 1.45637 1.46456 1.46826 1.47863 1.47959 1.48473 1.50374 1.50768 1.52908 1.53081 1.54775 1.56227 1.56695 1.57891 1.58070 1.58330 1.59575 1.60220 1.61661 1.62233 1.62612 1.64335 1.64953 1.65444 1.66860 1.67123 1.67738 1.69584 1.69919 1.70923 1.72584 1.73127 1.74666 1.74964 1.75340 1.76982 1.78192 1.79042 1.80434 1.81219 1.81550 1.82306 1.83698 1.84767 1.86714 1.86961 2.02128 2.02775 2.03376 2.03863 2.04684 2.05801 2.06629 2.15095 2.21548 2.22260 2.23550 2.26941 2.27874 2.29733 2.30044 2.30703 2.32713 2.33885 2.35514 2.36044 2.36890 2.37650 2.39607 2.41286 2.42018 2.45630 2.46597 2.47602 2.51107 2.54909 2.55858 2.57786 2.59261 2.59516 2.60752 2.62340 2.65102 2.67888 2.68470 2.70516 2.71363 2.71980 2.72769 2.73146 2.73873 2.75518 2.76152 2.76779 2.77807 2.79095 2.79954 2.81296 2.83734 2.84272 2.85260 2.86357 2.87333 2.88906 2.89621 2.92323 3.06372 3.06651 3.07957 3.08311 3.08513 3.09172 3.09675 3.09969 3.10240 3.10798 3.10863 3.11257 3.11584 3.12635 3.12985 3.13286 3.13685 3.13912 3.14883 3.15260 3.16049 3.16281 3.16772 3.17470 3.17889 3.18394 3.18853 3.19364 3.20240 3.20570 3.29732 3.30220 3.31134 3.31485 3.31641 3.32092 3.32293 3.33133 3.34024 3.35126 3.35797 3.36275 3.36887 3.37547 3.38702 3.68465 3.68786 3.70351 3.70733 3.71530 3.72660 3.72734 3.73696 3.74118 3.74880 3.76027 3.77754 3.78707 3.79735 3.82054 3.90365 3.91254 3.91844 3.92410 3.92600 3.92971 3.93255 3.93702 3.94526 3.95125 3.96067 3.96442 3.97469 4.00200 4.00699 5.00509 5.00868 5.01697 5.02494 5.03019 5.03397 5.03952 5.04500 5.05373 5.05839 5.07921 5.09195 5.11454 5.12841 5.25990 5.36341 5.37794 5.38442 5.40133 5.41767 5.43424 5.44445 5.45395 5.46012 5.47894 5.48521 5.50148 5.51643 5.55888 5.57059 5.64596 5.66099 5.66614 5.67026 5.67361 5.68732 5.69090 5.70954 5.71594 5.74373 5.75596 5.76638 5.78151 5.78788 5.81159 49.87300 49.88614 49.88901 49.90444 49.91201 49.92123 49.92798 49.93184 49.93699 49.93957 49.95126 49.96324 49.97533 49.98353 49.99035 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 -0.813803 0.393021 0.345712 -0.793431 0.382795 -0.696974 0.308628 0.424306 0.386340 -0.746960 0.358607 -0.766120 0.406454 -0.760824 0.384974 0.355388 -0.774680 0.424628 0.347538 -0.732456 0.331821 0.400543 -0.757706 0.384900 0.394021 -0.810785 0.397356 0.429334 -0.817715 0.406667 0.443234 -0.699997 0.326231 0.384431 -0.732571 0.405304 0.312974 -0.803072 0.403999 0.360015 -0.753710 0.324970 0.391570 0.406781 0.438261 0.00000 -0.8647 -4.4340 4.8085 6.5977 -117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642 -9.8785 -7.1783 17.0568 2.5159 -5.1837 9.1642 -135.6963 -95.1965 42.8411 -61.3119 -73.7858 35.4267 79.8022 14.6146 22.8887 -33.9050 -3949.1539 -2782.0912 -1182.2189 246.2573 -81.9940 -63.5689 -45.3170 -106.2197 32.8477 -1133.7107 -701.8017 -511.0258 175.4249 22.8474 -134.2463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF96water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270126 RMSD=2.063e-09 Dipole=-0.5957501,0.7265952,2.4197212 Quadrupole=-3.2841726,9.3812662,-6.0970935,6.6503992,0.6980735,8.5844634 PG=C01 [X(H30O15)] 0 -0.1630952622 0.1437820695 1.8295800758 0 -2.9452454088 1.8233663962 -1.6142522896 0 -0.3950467482 4.4441967639 -0.4706263764 0 1.5507240942 1.7077210206 -1.0574550007 0 1.8085704485 1.307326573 -0.2059597882 0 3.046150699 0.3058741381 -2.9387487326 0 2.416306082 -0.0512876025 -3.5772756334 0 0.9005342395 2.4157113603 -0.8579393704 0 2.5175454698 0.9146978713 -2.3851819721 0 -2.3399575455 2.155573496 -2.3090166886 0 -1.7320499447 2.7501395685 -1.8279936443 0 -0.5028727799 3.4970045078 -0.6193406687 0 -0.9798076452 3.141216199 0.1733554978 0 1.2736919593 -3.1287032021 -0.1818133966 0 0.4443065147 -2.5978900088 -0.2649726327 0 1.0718289527 -4.0048196034 -0.5320529041 0 -3.8869565031 1.1868598448 -0.1953058414 0 -3.8687723355 0.2008664325 -0.1408308229 0 -4.8075499668 1.4474916498 -0.0701547855 0 2.5674793844 0.2104741162 1.1690056801 0 3.2880448367 0.7150971946 1.5666584321 0 2.9735439339 -0.3614429815 0.466179179 0 -1.8524454906 2.2865719311 1.3921443203 0 -2.5985174938 1.8950991855 0.8927401791 0 -1.2613055364 1.5317838559 1.5990363783 0 3.4290412686 -1.4515086055 -0.780697804 0 2.6864909125 -2.0855478922 -0.7139003943 0 3.2756941082 -0.9345970322 -1.5989258362 0 -0.8993626833 -1.4826664451 -0.2775015942 0 -0.6613918363 -0.899443327 0.4801048498 0 -0.7530328785 -0.9200941872 -1.0773728564 0 2.1304186018 -2.4271377908 2.393654831 0 2.3464833207 -1.5066855423 2.1600036969 0 1.8289029939 -2.8065128289 1.5423859682 0 -3.6303415109 -1.5282131381 -0.0897814072 0 -2.6453098841 -1.5781491085 -0.1305319673 0 -3.8654391337 -1.8617841618 0.784897439 0 -0.4007970682 0.1489645145 -2.4082356561 0 -1.1335585739 0.8034288819 -2.4337674105 0 0.3288732528 0.6374062096 -1.9760922576 0 -0.1670712733 -1.8296118924 3.7832062951 0 0.082429933 -1.5326606331 4.6668966475 0 0.7930217515 0.2263441635 1.6453868953 0 0.6715115643 -2.139104429 3.3676907274 0 -0.2297928104 -0.4671306759 2.595466664 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1631,.1438,1.8296;-2.9452,1.8234,-1.6143;-.395,4.4442,-.4706;1.5507,1.7077,-1.0575;1.8086,1.3073,-.206;3.0462,.3059,-2.9387;2.4163,-.0513,-3.5773;.9005,2.4157,-.8579;2.5175,.9147,-2.3852;-2.34,2.1556,-2.309;-1.7321,2.7501,-1.828;-.5029,3.497,-.6193;-.9798,3.1412,.1734;1.2737,-3.1287,-.1818;.4443,-2.5979,-.265;1.0718,-4.0048,-.5321;-3.887,1.1869,-.1953;-3.8688,.2009,-.1408;-4.8075,1.4475,-.0702;2.5675,.2105,1.169;3.288,.7151,1.5667;2.9735,-.3614,.4662;-1.8524,2.2866,1.3921;-2.5985,1.8951,.8927;-1.2613,1.5318,1.599;3.429,-1.4515,-.7807;2.6865,-2.0855,-.7139;3.2757,-.9346,-1.5989;-.8994,-1.4827,-.2775;-.6614,-.8994,.4801;-.753,-.9201,-1.0774;2.1304,-2.4271,2.3937;2.3465,-1.5067,2.16;1.8289,-2.8065,1.5424;-3.6303,-1.5282,-.0898;-2.6453,-1.5781,-.1305;-3.8654,-1.8618,.7849;-.4008,.149,-2.4082;-1.1336,.8034,-2.4338;.3289,.6374,-1.9761;-.1671,-1.8296,3.7832;.0824,-1.5327,4.6669;.793,.2263,1.6454;.6715,-2.1391,3.3677;-.2298,-.4671,2.5955; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF96/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/ CONF96 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 1443.0649892850 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) -0.0488257997 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.735118 0.000000 4.882450 3.831468 0.000000 3.703789 4.531792 3.408620 0.000000 3.063450 4.984812 3.842646 0.975625 0.000000 5.749999 6.320910 5.921079 2.782219 3.162696 0.000000 5.993784 6.009494 6.145271 3.192623 3.685233 0.965394 0.000000 3.676375 3.963950 2.437887 0.981735 1.574206 3.658531 3.972208 0.000000 5.054143 5.591252 4.960451 1.823866 2.325040 0.978021 1.537682 2.683326 0.000000 5.090581 0.979506 3.521385 4.111494 4.727860 5.729582 5.394512 3.560068 5.014071 0.000000 4.757369 1.541570 2.549481 3.529444 4.153155 5.480822 5.302531 2.825482 4.662442 0.976956 0.000000 4.166145 3.123475 0.964840 2.758757 3.210661 5.306462 5.464555 1.787645 4.348497 2.833606 1.878703 0.000000 3.520612 2.965673 1.566658 3.158068 3.358881 5.825178 5.982717 2.263981 4.871856 2.997277 2.173524 0.991171 0.000000 4.101124 6.661404 7.759956 4.922854 4.468225 4.747486 4.722840 5.597939 4.769811 6.745890 6.804791 6.873690 6.672053 0.000000 3.503263 5.732114 7.094913 4.515581 4.137078 4.727633 4.620099 5.069117 4.596943 5.875854 5.981721 6.178225 5.929382 0.988210 0.000000 4.930846 7.160712 8.575627 5.756606 5.372897 5.317162 5.168309 6.431078 5.452140 7.262805 7.427696 7.665812 7.468108 0.964882 1.563511 0.000000 4.365240 1.818067 4.783250 5.530187 5.696811 7.508035 7.259604 4.986906 6.774015 2.792738 3.123001 4.119296 3.522348 6.727300 5.752306 7.187245 0.000000 4.197359 2.378314 5.493759 5.699276 5.784524 7.460264 7.167632 5.307171 6.806741 3.295328 3.729731 4.735270 4.134064 6.126390 5.143063 6.500030 0.987665 0.000000 5.184555 2.448203 5.348907 6.439731 6.618998 8.438764 8.168864 5.842968 7.700665 3.406302 3.774333 4.799203 4.192805 7.611539 6.632124 8.031696 0.964927 1.562169 0.000000 2.810132 6.382639 5.421196 2.869262 1.915609 4.136650 4.755897 3.427869 3.623627 6.321629 5.823904 4.840096 4.707846 3.827362 3.801456 4.785318 6.668914 6.568189 7.580026 0.000000 3.507976 7.085221 5.623333 3.299933 2.383643 4.530416 5.273266 3.804073 4.031197 6.983569 6.392684 5.185427 5.103128 4.678629 4.734723 5.620838 7.403224 7.375635 8.291816 0.965395 0.000000 3.457256 6.643317 5.942994 2.937229 2.143298 3.470464 4.093438 3.709885 3.157013 6.501568 6.089974 5.305793 5.289930 3.311664 3.454464 4.229324 7.064083 6.892165 8.006580 0.992946 1.571275 0.000000 2.763477 3.232212 3.201448 4.232868 4.112894 6.831987 6.955786 3.557872 5.936923 3.735428 3.255561 2.707871 1.725503 6.447890 5.646156 7.199689 2.805102 3.281121 3.402208 4.888324 5.378162 5.582076 0.000000 3.142620 2.531872 3.634825 4.588527 4.579852 7.004871 6.994135 3.947060 6.154678 3.222724 2.980646 3.040430 2.165766 6.433293 5.548516 7.092991 1.829077 2.356319 2.450988 5.440754 6.041373 6.026757 0.979428 0.000000 1.784871 3.639491 3.676419 3.872391 3.568267 6.375620 6.544093 3.389928 5.525804 4.101888 3.667496 3.059168 2.168428 5.596229 4.841265 6.374875 3.198856 3.405490 3.920351 4.073129 4.622187 4.775105 0.980793 1.555310 0.000000 4.718257 7.214648 7.034141 3.685838 3.250757 2.809303 3.287415 4.621115 3.000688 6.973389 6.737027 6.322481 6.437491 2.795921 3.238642 3.483916 7.799198 7.509851 8.760737 2.702928 3.197521 1.717680 6.825584 7.094480 6.046695 0.000000 4.422595 6.914239 7.224446 3.974530 3.541235 3.286062 3.522802 4.844762 3.438488 6.767325 6.644440 6.430076 6.445776 1.835018 2.343378 2.514718 7.361237 6.966174 8.310080 2.971736 3.661479 2.108916 6.644757 6.808683 5.832655 0.978697 0.000000 4.974216 6.804902 6.608995 3.201649 3.019773 1.840267 2.330805 4.173130 2.147762 6.448948 6.221516 5.905611 6.153254 3.290945 3.544394 3.927023 7.600940 7.379615 8.564480 3.078019 3.569673 2.164361 6.754276 6.980110 6.074073 0.979903 1.566882 0.000000 2.761742 4.111252 5.951415 4.097539 3.888712 5.084111 4.891934 4.332884 4.675995 4.408986 4.584107 5.007113 4.646508 2.727776 1.746232 3.211176 4.007349 3.416190 4.889044 4.120449 5.075970 4.099952 4.231222 3.958016 3.569217 4.357667 3.662275 4.413348 0.000000 1.776992 4.125047 5.434089 3.748980 3.382489 5.185289 5.162744 3.901311 4.648292 4.464293 4.448942 4.534607 4.064777 3.025274 2.159266 3.697550 3.900398 3.447250 4.795990 3.483118 4.402884 3.674561 3.521522 3.425229 2.742767 4.315790 3.747107 4.452443 0.985265 0.000000 3.151227 3.552550 5.410352 3.494725 3.504651 4.404715 4.129049 3.729616 3.971588 3.673555 3.872018 4.447824 4.255583 3.128513 2.215539 3.625331 3.877986 3.441147 4.801985 4.165357 5.098535 4.072103 4.194035 3.900317 3.665135 4.226128 3.649756 4.062372 0.988784 1.560308 0.000000 3.491134 7.739023 7.861127 5.416942 4.561557 6.061555 6.432605 5.961432 5.844229 7.943590 7.716552 7.148974 6.753503 2.803428 3.152845 3.488475 7.481477 7.022842 8.319767 2.940712 3.449299 2.948409 6.251823 6.580069 5.273355 3.565780 3.175342 4.413619 4.148093 3.713452 4.757468 0.000000 3.021789 7.303194 7.060397 4.617108 3.715615 5.456389 5.919411 5.155962 5.152773 7.439557 7.117522 6.393786 6.050948 3.043999 3.269482 3.887491 7.187381 6.843901 8.054872 1.994882 2.484938 2.138651 5.710465 6.134422 4.750065 3.134119 2.951273 3.914112 4.059252 3.498302 4.520143 0.973914 0.000000 3.571383 7.361565 7.846717 5.216787 4.469989 5.590100 5.843564 5.821946 5.454120 7.538899 7.410549 7.060069 6.718525 1.839818 2.286302 2.512448 7.185934 6.658908 8.046077 3.128437 3.812010 2.906336 6.286049 6.490705 5.326670 3.129408 2.519142 3.932571 3.536664 3.311635 4.133776 0.979539 1.529344 0.000000 4.301315 3.745191 6.803077 6.184748 6.134782 7.487058 7.134835 6.055860 7.002370 4.490031 4.992914 5.942584 5.375699 5.159417 4.216356 5.332878 2.729214 1.746188 3.200160 6.559006 7.459243 6.729171 4.462018 3.707975 4.222324 7.093528 6.372011 7.093886 2.737802 3.087845 3.102265 6.337340 6.386269 5.839638 0.000000 3.601177 3.723130 6.438012 5.409513 5.307420 6.620298 6.311205 5.390088 6.160585 4.333557 4.738091 5.530475 5.013846 4.214905 3.256328 4.457249 3.031692 2.159135 3.719332 5.662256 6.583626 5.779962 4.228859 3.621150 3.818188 6.110360 5.387566 6.134218 1.754722 2.183907 2.215910 5.468079 5.492692 4.932151 0.987138 0.000000 4.338319 4.492551 7.306529 6.743178 6.574150 8.144591 7.859184 6.611383 7.648578 5.295145 5.713877 6.480382 5.807828 5.380547 4.496442 5.541081 3.202420 2.260865 3.545419 6.769360 7.643546 7.008873 4.650780 3.966219 4.354381 7.471871 6.724898 7.585386 3.173331 3.359303 3.747253 6.233621 6.372205 5.821669 0.965196 1.551507 0.000000 4.244480 3.147737 4.712047 2.839501 3.327631 3.491062 3.056604 3.038918 3.017218 2.792251 2.979098 3.797359 3.994175 4.301625 3.585106 4.789845 4.257651 4.143751 5.154829 4.648774 5.452325 4.461945 4.595600 4.333059 4.325609 4.458481 4.170751 3.917356 2.729618 3.083761 1.743030 6.008453 5.581894 5.414224 4.314871 3.634377 5.122788 0.000000 4.421885 2.234745 4.201727 3.149183 3.724669 4.239403 3.826185 3.036482 3.653122 1.816385 2.124814 3.308362 3.505136 5.131064 4.331547 5.621344 3.569164 3.619673 4.415846 5.198966 5.963370 5.160902 4.165827 3.795195 4.100040 5.351140 5.088900 4.812401 3.151279 3.407839 2.226014 6.662891 6.208869 6.133323 4.143036 3.641730 4.992628 0.982810 0.000000 3.868958 3.501040 4.157180 1.866116 2.402429 2.901761 2.719460 2.177024 2.243776 3.088418 2.955162 3.272595 3.549906 4.277347 3.661748 4.918078 4.609373 4.602063 5.538202 3.883976 4.616689 3.735863 4.338539 4.287378 4.013742 3.924739 3.816539 3.361131 2.981356 3.061933 2.098577 5.633088 5.076925 5.146878 4.891161 4.142529 5.609035 0.978643 1.541343 0.000000 2.776861 7.084847 7.583386 6.236629 5.445823 7.750469 8.000811 6.379873 7.265495 7.597257 7.410050 6.918672 6.196829 4.414161 4.165548 4.988774 6.226171 5.763983 6.864535 4.298112 4.829747 4.798088 5.049815 5.304734 4.155349 5.822732 5.332194 6.451436 4.140769 3.466994 4.979538 2.750700 3.009489 3.155871 5.204336 4.639208 4.761178 6.504102 6.820393 6.285035 0.000000 3.304710 7.738383 7.895882 6.739745 5.898289 8.367179 8.695276 6.839792 7.851826 8.254356 7.988637 7.320138 6.570037 5.241798 5.058557 5.841195 6.840529 6.459981 7.431882 4.631331 4.993982 5.232238 5.390203 5.760319 4.539627 6.393956 6.003315 7.057985 5.041179 4.299240 5.836940 3.187785 3.378036 3.799399 6.034126 5.518873 5.546522 7.288269 7.573333 6.992798 0.965059 0.000000 0.977192 5.210602 4.866138 3.173948 2.372203 5.108543 5.476161 3.327391 4.437713 5.401370 4.980954 4.183964 3.715680 3.850461 3.427444 4.766731 5.119857 4.992349 5.983368 1.837360 2.543662 2.547686 3.362613 3.854057 2.434457 3.955967 3.807402 4.247000 3.079348 2.177292 3.334370 3.064229 2.383582 3.206537 5.065118 4.269919 5.177063 4.226470 4.547993 3.674169 3.117532 3.567711 0.000000 2.876443 7.321329 7.694809 5.928996 5.093306 7.168543 7.458944 6.217294 6.769719 7.729050 7.528410 7.002951 6.388460 3.733752 3.668562 4.341560 6.673576 6.196722 7.396118 3.734893 4.270413 4.108309 5.464408 5.752675 4.509916 5.028507 4.552186 5.735842 4.023181 3.413436 4.824303 1.777672 2.159628 2.262018 5.552769 4.853199 5.227968 6.304477 6.750829 6.031785 0.985728 1.550073 2.928556 0.000000 0.981960 5.508339 5.792182 4.609128 3.892507 6.477413 6.728857 4.638365 5.853561 5.948557 5.672266 5.111157 4.410137 4.130099 3.629967 4.898045 4.888654 4.601708 5.632688 3.212269 3.851141 3.847909 3.415240 3.753700 2.460193 5.074894 4.698499 5.486337 3.119869 2.201801 3.737473 3.074566 2.812028 3.289364 4.460962 3.807907 4.294315 5.044388 5.265388 4.736165 1.808595 2.350247 1.558752 2.050409 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:.1885,-1.3574,1.2357;-3.7414,.5099,-.6327;-2.8608,2.1584,2.712;.0754,2.3365,.9899;.6917,1.6629,1.3337;1.6307,3.8383,-.7612;1.1755,3.8233,-1.6124;-.7922,2.1809,1.4223;.9943,3.4404,-.1342;-3.5887,1.4769,-.6652;-3.316,1.7037,.2451;-2.4632,1.7829,1.9172;-2.4775,.7988,2.0346;2.69,-.6385,-1.9336;1.7118,-.7588,-1.8617;2.9281,-.8822,-2.8364;-3.8383,-1.2962,-.4486;-3.2725,-1.774,-1.1022;-4.6961,-1.7378,-.46;2.2097,.5451,1.6743;2.604,.8494,2.5013;2.6938,1.0066,.9405;-2.4439,-.9246,1.9569;-2.9433,-1.1161,1.1364;-1.5081,-1.1177,1.7357;3.3802,1.6566,-.4937;3.1422,.9425,-1.1192;2.792,2.4119,-.7027;.0146,-.9272,-1.4868;.0564,-1.0962,-.517;-.3526,-.0122,-1.5622;3.5708,-1.7697,.4755;3.1902,-1.0713,1.0377;3.3455,-1.472,-.4301;-2.1236,-2.4742,-2.2151;-1.3101,-1.966,-1.9818;-1.9366,-3.3852,-1.9569;-.9484,1.6258,-1.5614;-1.9034,1.5686,-1.3364;-.5302,1.9021,-.7209;1.6982,-3.6842,1.1037;1.9338,-4.0694,1.9566;.8743,-.6988,1.4613;2.4521,-3.0939,.8691;.6388,-2.2289,1.279; 0.3146975 0.2412290 0.1915914 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.43D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22701260049 -1147.22701260 1 1.143306003186e+03 -5.597034360467e+03 1.863470429014e+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. PT15550.500S Thu Jul 18 23:08:27 2024 -19.13248 -19.12822 -19.12797 -19.12736 -19.12503 -19.12333 -19.12272 -19.12212 -19.12016 -19.11807 -19.11773 -19.11547 -19.11279 -19.11274 -19.11264 -1.03072 -1.02440 -1.02206 -1.01870 -1.01745 -1.01424 -1.01313 -1.00905 -1.00713 -1.00238 -0.99966 -0.99582 -0.99424 -0.99284 -0.98735 -0.54721 -0.54227 -0.53973 -0.53930 -0.53795 -0.53628 -0.53022 -0.52961 -0.52821 -0.52700 -0.52637 -0.52500 -0.52104 -0.52014 -0.51751 -0.44389 -0.43635 -0.43055 -0.42419 -0.41255 -0.41090 -0.40972 -0.40142 -0.39927 -0.39468 -0.39284 -0.38212 -0.37961 -0.37663 -0.36539 -0.33188 -0.32976 -0.32807 -0.32648 -0.32566 -0.32557 -0.32389 -0.32210 -0.31991 -0.31881 -0.31835 -0.31737 -0.31619 -0.31456 -0.31194 -0.00218 0.02562 0.03131 0.03943 0.05691 0.06044 0.06752 0.07343 0.08077 0.09616 0.10112 0.10229 0.10834 0.11135 0.11481 0.12176 0.12698 0.12850 0.13500 0.14317 0.14577 0.14705 0.15190 0.15564 0.15760 0.16441 0.16993 0.17272 0.17611 0.18160 0.18396 0.18649 0.19283 0.19579 0.20089 0.20308 0.20962 0.21322 0.21784 0.21906 0.22243 0.22456 0.22741 0.23164 0.23413 0.24266 0.24646 0.24971 0.25339 0.25558 0.25985 0.26135 0.26799 0.27105 0.27157 0.27675 0.27852 0.27938 0.28380 0.28684 0.28959 0.29281 0.29786 0.29979 0.30032 0.30326 0.30555 0.31140 0.31360 0.32091 0.33980 0.34049 0.34575 0.36470 0.37207 0.37924 0.39520 0.40452 0.41301 0.44022 0.44810 0.45260 0.46057 0.46913 0.47975 0.48491 0.50152 0.50557 0.51410 0.51775 0.52868 0.53492 0.53922 0.55346 0.55518 0.56219 0.56658 0.57360 0.58309 0.58782 0.59482 0.59905 0.60306 0.61168 0.61365 0.61474 0.62663 0.63053 0.64047 0.65055 0.65782 0.67114 0.67568 0.68234 0.69267 0.69973 0.70826 0.71710 0.72933 0.75155 0.94342 0.94838 0.95714 0.96251 0.96904 0.97468 0.98166 0.99446 0.99815 1.00295 1.00343 1.01533 1.02074 1.02534 1.02713 1.03200 1.04155 1.04930 1.05266 1.05818 1.06545 1.06752 1.07106 1.07322 1.07879 1.08524 1.09000 1.09729 1.09994 1.10540 1.11089 1.11163 1.11561 1.12707 1.13098 1.14007 1.14160 1.15181 1.16157 1.16840 1.16979 1.17945 1.19703 1.20846 1.23183 1.23793 1.25001 1.26726 1.27450 1.27678 1.27941 1.28900 1.29209 1.29622 1.31889 1.32246 1.32591 1.33228 1.33871 1.34094 1.34973 1.35623 1.36083 1.36778 1.38544 1.38822 1.39436 1.39752 1.40684 1.41523 1.43169 1.43420 1.44337 1.45156 1.45637 1.46456 1.46826 1.47863 1.47959 1.48473 1.50374 1.50768 1.52908 1.53081 1.54775 1.56227 1.56695 1.57891 1.58070 1.58330 1.59575 1.60220 1.61661 1.62233 1.62612 1.64335 1.64953 1.65444 1.66860 1.67123 1.67738 1.69584 1.69919 1.70923 1.72584 1.73127 1.74666 1.74964 1.75340 1.76982 1.78192 1.79042 1.80434 1.81219 1.81550 1.82306 1.83698 1.84767 1.86714 1.86961 2.02128 2.02775 2.03376 2.03863 2.04684 2.05801 2.06629 2.15095 2.21548 2.22260 2.23550 2.26941 2.27874 2.29733 2.30044 2.30703 2.32713 2.33885 2.35514 2.36044 2.36890 2.37650 2.39607 2.41286 2.42018 2.45630 2.46597 2.47602 2.51107 2.54909 2.55858 2.57786 2.59261 2.59516 2.60752 2.62340 2.65102 2.67888 2.68470 2.70516 2.71363 2.71980 2.72769 2.73146 2.73873 2.75518 2.76152 2.76779 2.77807 2.79095 2.79954 2.81296 2.83734 2.84272 2.85260 2.86357 2.87333 2.88906 2.89621 2.92323 3.06372 3.06651 3.07957 3.08311 3.08513 3.09172 3.09675 3.09969 3.10240 3.10798 3.10863 3.11257 3.11584 3.12635 3.12985 3.13286 3.13685 3.13912 3.14883 3.15260 3.16049 3.16281 3.16772 3.17470 3.17889 3.18394 3.18853 3.19364 3.20240 3.20570 3.29732 3.30220 3.31134 3.31485 3.31641 3.32092 3.32293 3.33133 3.34024 3.35126 3.35797 3.36275 3.36887 3.37547 3.38702 3.68465 3.68786 3.70351 3.70733 3.71530 3.72660 3.72734 3.73696 3.74118 3.74880 3.76027 3.77754 3.78707 3.79735 3.82054 3.90365 3.91254 3.91844 3.92410 3.92600 3.92971 3.93255 3.93702 3.94526 3.95125 3.96067 3.96442 3.97469 4.00200 4.00699 5.00509 5.00868 5.01697 5.02494 5.03019 5.03397 5.03952 5.04500 5.05373 5.05839 5.07921 5.09195 5.11454 5.12841 5.25990 5.36341 5.37794 5.38442 5.40133 5.41767 5.43424 5.44445 5.45395 5.46012 5.47894 5.48521 5.50148 5.51643 5.55888 5.57059 5.64596 5.66099 5.66614 5.67026 5.67361 5.68732 5.69090 5.70954 5.71594 5.74373 5.75596 5.76638 5.78151 5.78788 5.81159 49.87300 49.88614 49.88901 49.90444 49.91201 49.92123 49.92798 49.93184 49.93699 49.93957 49.95126 49.96324 49.97533 49.98353 49.99035 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 -0.813803 0.393021 0.345712 -0.793431 0.382795 -0.696974 0.308628 0.424306 0.386340 -0.746960 0.358607 -0.766120 0.406454 -0.760824 0.384974 0.355388 -0.774680 0.424628 0.347538 -0.732456 0.331821 0.400543 -0.757706 0.384900 0.394021 -0.810785 0.397356 0.429334 -0.817715 0.406667 0.443234 -0.699997 0.326231 0.384431 -0.732571 0.405304 0.312974 -0.803072 0.403999 0.360015 -0.753710 0.324970 0.391570 0.406781 0.438261 -0.00000 -0.8647 -4.4340 4.8085 6.5977 -117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642 -9.8785 -7.1783 17.0568 2.5159 -5.1837 9.1642 -135.6963 -95.1965 42.8411 -61.3119 -73.7858 35.4267 79.8022 14.6146 22.8887 -33.9050 -3949.1539 -2782.0912 -1182.2189 246.2573 -81.9940 -63.5689 -45.3170 -106.2197 32.8477 -1133.7107 -701.8017 -511.0258 175.4249 22.8474 -134.2463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270126 RMSD=2.063e-09 Dipole=-0.5957501,0.7265952,2.4197212 Quadrupole=-3.2841726,9.3812662,-6.0970935,6.6503992,0.6980735,8.5844634 PG=C01 [X(H30O15)] 0 -0.1630952622 0.1437820695 1.8295800758 0 -2.9452454088 1.8233663962 -1.6142522896 0 -0.3950467482 4.4441967639 -0.4706263764 0 1.5507240942 1.7077210206 -1.0574550007 0 1.8085704485 1.307326573 -0.2059597882 0 3.046150699 0.3058741381 -2.9387487326 0 2.416306082 -0.0512876025 -3.5772756334 0 0.9005342395 2.4157113603 -0.8579393704 0 2.5175454698 0.9146978713 -2.3851819721 0 -2.3399575455 2.155573496 -2.3090166886 0 -1.7320499447 2.7501395685 -1.8279936443 0 -0.5028727799 3.4970045078 -0.6193406687 0 -0.9798076452 3.141216199 0.1733554978 0 1.2736919593 -3.1287032021 -0.1818133966 0 0.4443065147 -2.5978900088 -0.2649726327 0 1.0718289527 -4.0048196034 -0.5320529041 0 -3.8869565031 1.1868598448 -0.1953058414 0 -3.8687723355 0.2008664325 -0.1408308229 0 -4.8075499668 1.4474916498 -0.0701547855 0 2.5674793844 0.2104741162 1.1690056801 0 3.2880448367 0.7150971946 1.5666584321 0 2.9735439339 -0.3614429815 0.466179179 0 -1.8524454906 2.2865719311 1.3921443203 0 -2.5985174938 1.8950991855 0.8927401791 0 -1.2613055364 1.5317838559 1.5990363783 0 3.4290412686 -1.4515086055 -0.780697804 0 2.6864909125 -2.0855478922 -0.7139003943 0 3.2756941082 -0.9345970322 -1.5989258362 0 -0.8993626833 -1.4826664451 -0.2775015942 0 -0.6613918363 -0.899443327 0.4801048498 0 -0.7530328785 -0.9200941872 -1.0773728564 0 2.1304186018 -2.4271377908 2.393654831 0 2.3464833207 -1.5066855423 2.1600036969 0 1.8289029939 -2.8065128289 1.5423859682 0 -3.6303415109 -1.5282131381 -0.0897814072 0 -2.6453098841 -1.5781491085 -0.1305319673 0 -3.8654391337 -1.8617841618 0.784897439 0 -0.4007970682 0.1489645145 -2.4082356561 0 -1.1335585739 0.8034288819 -2.4337674105 0 0.3288732528 0.6374062096 -1.9760922576 0 -0.1670712733 -1.8296118924 3.7832062951 0 0.082429933 -1.5326606331 4.6668966475 0 0.7930217515 0.2263441635 1.6453868953 0 0.6715115643 -2.139104429 3.3676907274 0 -0.2297928104 -0.4671306759 2.595466664 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1631,.1438,1.8296;-2.9452,1.8234,-1.6143;-.395,4.4442,-.4706;1.5507,1.7077,-1.0575;1.8086,1.3073,-.206;3.0462,.3059,-2.9387;2.4163,-.0513,-3.5773;.9005,2.4157,-.8579;2.5175,.9147,-2.3852;-2.34,2.1556,-2.309;-1.7321,2.7501,-1.828;-.5029,3.497,-.6193;-.9798,3.1412,.1734;1.2737,-3.1287,-.1818;.4443,-2.5979,-.265;1.0718,-4.0048,-.5321;-3.887,1.1869,-.1953;-3.8688,.2009,-.1408;-4.8075,1.4475,-.0702;2.5675,.2105,1.169;3.288,.7151,1.5667;2.9735,-.3614,.4662;-1.8524,2.2866,1.3921;-2.5985,1.8951,.8927;-1.2613,1.5318,1.599;3.429,-1.4515,-.7807;2.6865,-2.0855,-.7139;3.2757,-.9346,-1.5989;-.8994,-1.4827,-.2775;-.6614,-.8994,.4801;-.753,-.9201,-1.0774;2.1304,-2.4271,2.3937;2.3465,-1.5067,2.16;1.8289,-2.8065,1.5424;-3.6303,-1.5282,-.0898;-2.6453,-1.5781,-.1305;-3.8654,-1.8618,.7849;-.4008,.149,-2.4082;-1.1336,.8034,-2.4338;.3289,.6374,-1.9761;-.1671,-1.8296,3.7832;.0824,-1.5327,4.6669;.793,.2263,1.6454;.6715,-2.1391,3.3677;-.2298,-.4671,2.5955; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF96/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/ CONF96 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 1443.0649892850 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) -0.0488257997 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.735118 0.000000 4.882450 3.831468 0.000000 3.703789 4.531792 3.408620 0.000000 3.063450 4.984812 3.842646 0.975625 0.000000 5.749999 6.320910 5.921079 2.782219 3.162696 0.000000 5.993784 6.009494 6.145271 3.192623 3.685233 0.965394 0.000000 3.676375 3.963950 2.437887 0.981735 1.574206 3.658531 3.972208 0.000000 5.054143 5.591252 4.960451 1.823866 2.325040 0.978021 1.537682 2.683326 0.000000 5.090581 0.979506 3.521385 4.111494 4.727860 5.729582 5.394512 3.560068 5.014071 0.000000 4.757369 1.541570 2.549481 3.529444 4.153155 5.480822 5.302531 2.825482 4.662442 0.976956 0.000000 4.166145 3.123475 0.964840 2.758757 3.210661 5.306462 5.464555 1.787645 4.348497 2.833606 1.878703 0.000000 3.520612 2.965673 1.566658 3.158068 3.358881 5.825178 5.982717 2.263981 4.871856 2.997277 2.173524 0.991171 0.000000 4.101124 6.661404 7.759956 4.922854 4.468225 4.747486 4.722840 5.597939 4.769811 6.745890 6.804791 6.873690 6.672053 0.000000 3.503263 5.732114 7.094913 4.515581 4.137078 4.727633 4.620099 5.069117 4.596943 5.875854 5.981721 6.178225 5.929382 0.988210 0.000000 4.930846 7.160712 8.575627 5.756606 5.372897 5.317162 5.168309 6.431078 5.452140 7.262805 7.427696 7.665812 7.468108 0.964882 1.563511 0.000000 4.365240 1.818067 4.783250 5.530187 5.696811 7.508035 7.259604 4.986906 6.774015 2.792738 3.123001 4.119296 3.522348 6.727300 5.752306 7.187245 0.000000 4.197359 2.378314 5.493759 5.699276 5.784524 7.460264 7.167632 5.307171 6.806741 3.295328 3.729731 4.735270 4.134064 6.126390 5.143063 6.500030 0.987665 0.000000 5.184555 2.448203 5.348907 6.439731 6.618998 8.438764 8.168864 5.842968 7.700665 3.406302 3.774333 4.799203 4.192805 7.611539 6.632124 8.031696 0.964927 1.562169 0.000000 2.810132 6.382639 5.421196 2.869262 1.915609 4.136650 4.755897 3.427869 3.623627 6.321629 5.823904 4.840096 4.707846 3.827362 3.801456 4.785318 6.668914 6.568189 7.580026 0.000000 3.507976 7.085221 5.623333 3.299933 2.383643 4.530416 5.273266 3.804073 4.031197 6.983569 6.392684 5.185427 5.103128 4.678629 4.734723 5.620838 7.403224 7.375635 8.291816 0.965395 0.000000 3.457256 6.643317 5.942994 2.937229 2.143298 3.470464 4.093438 3.709885 3.157013 6.501568 6.089974 5.305793 5.289930 3.311664 3.454464 4.229324 7.064083 6.892165 8.006580 0.992946 1.571275 0.000000 2.763477 3.232212 3.201448 4.232868 4.112894 6.831987 6.955786 3.557872 5.936923 3.735428 3.255561 2.707871 1.725503 6.447890 5.646156 7.199689 2.805102 3.281121 3.402208 4.888324 5.378162 5.582076 0.000000 3.142620 2.531872 3.634825 4.588527 4.579852 7.004871 6.994135 3.947060 6.154678 3.222724 2.980646 3.040430 2.165766 6.433293 5.548516 7.092991 1.829077 2.356319 2.450988 5.440754 6.041373 6.026757 0.979428 0.000000 1.784871 3.639491 3.676419 3.872391 3.568267 6.375620 6.544093 3.389928 5.525804 4.101888 3.667496 3.059168 2.168428 5.596229 4.841265 6.374875 3.198856 3.405490 3.920351 4.073129 4.622187 4.775105 0.980793 1.555310 0.000000 4.718257 7.214648 7.034141 3.685838 3.250757 2.809303 3.287415 4.621115 3.000688 6.973389 6.737027 6.322481 6.437491 2.795921 3.238642 3.483916 7.799198 7.509851 8.760737 2.702928 3.197521 1.717680 6.825584 7.094480 6.046695 0.000000 4.422595 6.914239 7.224446 3.974530 3.541235 3.286062 3.522802 4.844762 3.438488 6.767325 6.644440 6.430076 6.445776 1.835018 2.343378 2.514718 7.361237 6.966174 8.310080 2.971736 3.661479 2.108916 6.644757 6.808683 5.832655 0.978697 0.000000 4.974216 6.804902 6.608995 3.201649 3.019773 1.840267 2.330805 4.173130 2.147762 6.448948 6.221516 5.905611 6.153254 3.290945 3.544394 3.927023 7.600940 7.379615 8.564480 3.078019 3.569673 2.164361 6.754276 6.980110 6.074073 0.979903 1.566882 0.000000 2.761742 4.111252 5.951415 4.097539 3.888712 5.084111 4.891934 4.332884 4.675995 4.408986 4.584107 5.007113 4.646508 2.727776 1.746232 3.211176 4.007349 3.416190 4.889044 4.120449 5.075970 4.099952 4.231222 3.958016 3.569217 4.357667 3.662275 4.413348 0.000000 1.776992 4.125047 5.434089 3.748980 3.382489 5.185289 5.162744 3.901311 4.648292 4.464293 4.448942 4.534607 4.064777 3.025274 2.159266 3.697550 3.900398 3.447250 4.795990 3.483118 4.402884 3.674561 3.521522 3.425229 2.742767 4.315790 3.747107 4.452443 0.985265 0.000000 3.151227 3.552550 5.410352 3.494725 3.504651 4.404715 4.129049 3.729616 3.971588 3.673555 3.872018 4.447824 4.255583 3.128513 2.215539 3.625331 3.877986 3.441147 4.801985 4.165357 5.098535 4.072103 4.194035 3.900317 3.665135 4.226128 3.649756 4.062372 0.988784 1.560308 0.000000 3.491134 7.739023 7.861127 5.416942 4.561557 6.061555 6.432605 5.961432 5.844229 7.943590 7.716552 7.148974 6.753503 2.803428 3.152845 3.488475 7.481477 7.022842 8.319767 2.940712 3.449299 2.948409 6.251823 6.580069 5.273355 3.565780 3.175342 4.413619 4.148093 3.713452 4.757468 0.000000 3.021789 7.303194 7.060397 4.617108 3.715615 5.456389 5.919411 5.155962 5.152773 7.439557 7.117522 6.393786 6.050948 3.043999 3.269482 3.887491 7.187381 6.843901 8.054872 1.994882 2.484938 2.138651 5.710465 6.134422 4.750065 3.134119 2.951273 3.914112 4.059252 3.498302 4.520143 0.973914 0.000000 3.571383 7.361565 7.846717 5.216787 4.469989 5.590100 5.843564 5.821946 5.454120 7.538899 7.410549 7.060069 6.718525 1.839818 2.286302 2.512448 7.185934 6.658908 8.046077 3.128437 3.812010 2.906336 6.286049 6.490705 5.326670 3.129408 2.519142 3.932571 3.536664 3.311635 4.133776 0.979539 1.529344 0.000000 4.301315 3.745191 6.803077 6.184748 6.134782 7.487058 7.134835 6.055860 7.002370 4.490031 4.992914 5.942584 5.375699 5.159417 4.216356 5.332878 2.729214 1.746188 3.200160 6.559006 7.459243 6.729171 4.462018 3.707975 4.222324 7.093528 6.372011 7.093886 2.737802 3.087845 3.102265 6.337340 6.386269 5.839638 0.000000 3.601177 3.723130 6.438012 5.409513 5.307420 6.620298 6.311205 5.390088 6.160585 4.333557 4.738091 5.530475 5.013846 4.214905 3.256328 4.457249 3.031692 2.159135 3.719332 5.662256 6.583626 5.779962 4.228859 3.621150 3.818188 6.110360 5.387566 6.134218 1.754722 2.183907 2.215910 5.468079 5.492692 4.932151 0.987138 0.000000 4.338319 4.492551 7.306529 6.743178 6.574150 8.144591 7.859184 6.611383 7.648578 5.295145 5.713877 6.480382 5.807828 5.380547 4.496442 5.541081 3.202420 2.260865 3.545419 6.769360 7.643546 7.008873 4.650780 3.966219 4.354381 7.471871 6.724898 7.585386 3.173331 3.359303 3.747253 6.233621 6.372205 5.821669 0.965196 1.551507 0.000000 4.244480 3.147737 4.712047 2.839501 3.327631 3.491062 3.056604 3.038918 3.017218 2.792251 2.979098 3.797359 3.994175 4.301625 3.585106 4.789845 4.257651 4.143751 5.154829 4.648774 5.452325 4.461945 4.595600 4.333059 4.325609 4.458481 4.170751 3.917356 2.729618 3.083761 1.743030 6.008453 5.581894 5.414224 4.314871 3.634377 5.122788 0.000000 4.421885 2.234745 4.201727 3.149183 3.724669 4.239403 3.826185 3.036482 3.653122 1.816385 2.124814 3.308362 3.505136 5.131064 4.331547 5.621344 3.569164 3.619673 4.415846 5.198966 5.963370 5.160902 4.165827 3.795195 4.100040 5.351140 5.088900 4.812401 3.151279 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4.993982 5.232238 5.390203 5.760319 4.539627 6.393956 6.003315 7.057985 5.041179 4.299240 5.836940 3.187785 3.378036 3.799399 6.034126 5.518873 5.546522 7.288269 7.573333 6.992798 0.965059 0.000000 0.977192 5.210602 4.866138 3.173948 2.372203 5.108543 5.476161 3.327391 4.437713 5.401370 4.980954 4.183964 3.715680 3.850461 3.427444 4.766731 5.119857 4.992349 5.983368 1.837360 2.543662 2.547686 3.362613 3.854057 2.434457 3.955967 3.807402 4.247000 3.079348 2.177292 3.334370 3.064229 2.383582 3.206537 5.065118 4.269919 5.177063 4.226470 4.547993 3.674169 3.117532 3.567711 0.000000 2.876443 7.321329 7.694809 5.928996 5.093306 7.168543 7.458944 6.217294 6.769719 7.729050 7.528410 7.002951 6.388460 3.733752 3.668562 4.341560 6.673576 6.196722 7.396118 3.734893 4.270413 4.108309 5.464408 5.752675 4.509916 5.028507 4.552186 5.735842 4.023181 3.413436 4.824303 1.777672 2.159628 2.262018 5.552769 4.853199 5.227968 6.304477 6.750829 6.031785 0.985728 1.550073 2.928556 0.000000 0.981960 5.508339 5.792182 4.609128 3.892507 6.477413 6.728857 4.638365 5.853561 5.948557 5.672266 5.111157 4.410137 4.130099 3.629967 4.898045 4.888654 4.601708 5.632688 3.212269 3.851141 3.847909 3.415240 3.753700 2.460193 5.074894 4.698499 5.486337 3.119869 2.201801 3.737473 3.074566 2.812028 3.289364 4.460962 3.807907 4.294315 5.044388 5.265388 4.736165 1.808595 2.350247 1.558752 2.050409 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:.1885,-1.3574,1.2357;-3.7414,.5099,-.6327;-2.8608,2.1584,2.712;.0754,2.3365,.9899;.6917,1.6629,1.3337;1.6307,3.8383,-.7612;1.1755,3.8233,-1.6124;-.7922,2.1809,1.4223;.9943,3.4404,-.1342;-3.5887,1.4769,-.6652;-3.316,1.7037,.2451;-2.4632,1.7829,1.9172;-2.4775,.7988,2.0346;2.69,-.6385,-1.9336;1.7118,-.7588,-1.8617;2.9281,-.8822,-2.8364;-3.8383,-1.2962,-.4486;-3.2725,-1.774,-1.1022;-4.6961,-1.7378,-.46;2.2097,.5451,1.6743;2.604,.8494,2.5013;2.6938,1.0066,.9405;-2.4439,-.9246,1.9569;-2.9433,-1.1161,1.1364;-1.5081,-1.1177,1.7357;3.3802,1.6566,-.4937;3.1422,.9425,-1.1192;2.792,2.4119,-.7027;.0146,-.9272,-1.4868;.0564,-1.0962,-.517;-.3526,-.0122,-1.5622;3.5708,-1.7697,.4755;3.1902,-1.0713,1.0377;3.3455,-1.472,-.4301;-2.1236,-2.4742,-2.2151;-1.3101,-1.966,-1.9818;-1.9366,-3.3852,-1.9569;-.9484,1.6258,-1.5614;-1.9034,1.5686,-1.3364;-.5302,1.9021,-.7209;1.6982,-3.6842,1.1037;1.9338,-4.0694,1.9566;.8743,-.6988,1.4613;2.4521,-3.0939,.8691;.6388,-2.2289,1.279; 0.3146975 0.2412290 0.1915914 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.77D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 927 927 927 927 927 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23866480373 -1147.26715730434 -0.028492500609 -1147.26727397465 -0.000116670316 -1147.26729538851 -0.000021413855 -1147.26730674479 -0.000011356284 -1147.26730683231 -0.000000087519 -1147.26730686080 -0.000000028490 -1147.26730686107 -0.000000000270 -1147.26730686 8 1.143201220540e+03 -5.597409538526e+03 1.863910095458e+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. PT3764.600S Thu Jul 18 23:12:26 2024 -19.13206 -19.12792 -19.12775 -19.12701 -19.12492 -19.12320 -19.12246 -19.12187 -19.11994 -19.11795 -19.11744 -19.11528 -19.11273 -19.11261 -19.11249 -1.02976 -1.02347 -1.02113 -1.01771 -1.01652 -1.01327 -1.01205 -1.00802 -1.00609 -1.00141 -0.99856 -0.99478 -0.99320 -0.99181 -0.98627 -0.54614 -0.54122 -0.53869 -0.53828 -0.53686 -0.53522 -0.52920 -0.52856 -0.52713 -0.52596 -0.52535 -0.52393 -0.52000 -0.51907 -0.51636 -0.44388 -0.43633 -0.43052 -0.42418 -0.41269 -0.41096 -0.40976 -0.40150 -0.39948 -0.39484 -0.39307 -0.38223 -0.37967 -0.37675 -0.36556 -0.33208 -0.33004 -0.32832 -0.32666 -0.32587 -0.32574 -0.32406 -0.32229 -0.32011 -0.31892 -0.31853 -0.31762 -0.31641 -0.31474 -0.31214 -0.00291 0.02441 0.03007 0.03783 0.05512 0.05884 0.06593 0.07230 0.07937 0.09483 0.09982 0.10105 0.10749 0.11004 0.11356 0.12035 0.12547 0.12722 0.13327 0.14135 0.14454 0.14522 0.15026 0.15376 0.15598 0.16272 0.16814 0.17065 0.17405 0.17934 0.18130 0.18416 0.19001 0.19253 0.19740 0.20042 0.20702 0.20934 0.21349 0.21568 0.21906 0.22077 0.22435 0.22749 0.23145 0.23703 0.24128 0.24639 0.24928 0.25177 0.25568 0.25726 0.26284 0.26645 0.26844 0.27215 0.27430 0.27614 0.27650 0.28261 0.28687 0.28895 0.29358 0.29628 0.29658 0.29882 0.30049 0.30663 0.30888 0.31004 0.32545 0.33204 0.33825 0.35492 0.36118 0.36805 0.38273 0.38766 0.39974 0.40698 0.42702 0.43072 0.44685 0.45376 0.46019 0.46848 0.47413 0.48139 0.48424 0.49434 0.49646 0.50003 0.50362 0.51073 0.51933 0.52608 0.52814 0.53363 0.54062 0.54496 0.54900 0.55040 0.55429 0.55992 0.56703 0.57173 0.57590 0.57807 0.58005 0.58893 0.59084 0.59479 0.60120 0.60937 0.61760 0.62590 0.63105 0.63947 0.64394 0.64939 0.66166 0.66705 0.66891 0.67353 0.68323 0.69401 0.69868 0.70148 0.70630 0.71064 0.71165 0.72185 0.72809 0.73434 0.74434 0.75584 0.75587 0.75724 0.76542 0.78085 0.78266 0.78795 0.79866 0.80766 0.80914 0.81870 0.82012 0.82356 0.82854 0.83652 0.84536 0.84810 0.85109 0.85856 0.86270 0.87064 0.87686 0.87856 0.88067 0.89139 0.89282 0.89840 0.90369 0.90449 0.90885 0.91487 0.91612 0.91946 0.92517 0.92800 0.93492 0.93820 0.94045 0.94289 0.95050 0.95459 0.95946 0.96173 0.96570 0.97664 0.98092 0.98513 0.99391 0.99928 1.00248 1.00976 1.01154 1.01704 1.02019 1.02167 1.02944 1.03167 1.04038 1.04304 1.04636 1.04930 1.05156 1.06259 1.06644 1.06916 1.06957 1.07128 1.07676 1.08132 1.08290 1.09150 1.09720 1.10148 1.10599 1.10968 1.11182 1.11779 1.12348 1.13394 1.13873 1.14373 1.15133 1.15246 1.15440 1.15984 1.16909 1.17176 1.17824 1.18233 1.18425 1.18846 1.19483 1.20439 1.21708 1.22329 1.22582 1.23368 1.24479 1.25148 1.25429 1.26562 1.27381 1.28048 1.28378 1.28941 1.29822 1.30077 1.30563 1.30675 1.31523 1.32292 1.33357 1.34112 1.34721 1.35443 1.36554 1.36829 1.36920 1.37482 1.38372 1.40066 1.40325 1.40890 1.41393 1.42341 1.43174 1.43286 1.44391 1.45127 1.45747 1.46164 1.47075 1.47889 1.48728 1.49754 1.50133 1.51261 1.51917 1.52836 1.54285 1.54450 1.55297 1.55525 1.56648 1.56885 1.57307 1.58023 1.58294 1.59434 1.60284 1.60895 1.61535 1.62238 1.63575 1.64398 1.65570 1.66413 1.67116 1.67855 1.69777 1.70422 1.71557 1.72628 1.73456 1.75178 1.76003 1.77798 1.78794 1.80120 1.81115 1.83332 1.85577 1.86653 1.87135 1.88268 1.90459 1.92435 1.95011 1.95999 1.96928 1.98329 2.01836 2.04861 2.05498 2.07064 2.08368 2.09541 2.10190 2.13754 2.14716 2.16091 2.17193 2.19216 2.20290 2.22280 2.22893 2.24928 2.25879 2.27665 2.28670 2.29245 2.30239 2.32671 2.33307 2.36297 2.37478 2.38343 2.39479 2.42617 2.42978 2.70842 2.71352 2.72737 2.73029 2.73893 2.74654 2.75540 2.76722 2.77530 2.78079 2.79790 2.80718 2.81693 2.82627 2.83489 2.84498 2.85859 2.88263 2.89041 2.89379 2.91909 2.92995 2.94781 2.95480 2.97712 2.99693 3.00865 3.02695 3.05916 3.08199 3.11823 3.12346 3.14468 3.15129 3.15379 3.16850 3.17886 3.19065 3.19809 3.21414 3.21776 3.22791 3.24272 3.24883 3.25595 3.27451 3.27542 3.28140 3.28168 3.29071 3.30467 3.32596 3.32834 3.33298 3.33751 3.34626 3.35442 3.36360 3.36496 3.37045 3.37461 3.37963 3.38734 3.39736 3.40118 3.41279 3.42150 3.42217 3.42805 3.43822 3.44267 3.44545 3.45044 3.46196 3.47024 3.47243 3.48054 3.48772 3.49229 3.49610 3.50452 3.50956 3.51650 3.52285 3.53036 3.53363 3.54156 3.54614 3.55586 3.55891 3.56475 3.57635 3.57983 3.59420 3.59724 3.61050 3.61729 3.62713 3.63281 3.63682 3.65775 3.66746 3.67991 3.75156 3.75913 3.81437 3.82100 3.82718 3.84228 3.85216 3.86386 3.88288 3.90212 3.91490 3.94617 3.95608 3.97004 4.00155 4.00898 4.01887 4.02391 4.03689 4.04255 4.04800 4.05878 4.06778 4.08386 4.09207 4.11107 4.14068 4.14721 4.15815 4.16908 4.17652 4.17683 4.18753 4.19091 4.19742 4.19909 4.21328 4.22296 4.23297 4.24441 4.25320 4.25859 4.26260 4.28979 4.30071 4.31995 4.32977 4.33459 4.34574 4.35009 4.35380 4.36543 4.37423 4.38196 4.38634 4.40077 4.40938 4.42343 4.42886 4.43586 4.44662 4.50441 4.64094 4.64362 4.64712 4.65469 4.65658 4.66392 4.68623 4.72445 4.73526 4.75433 4.76634 4.78936 4.79589 4.80073 4.82922 4.85327 4.85600 4.86258 4.87306 4.88423 4.90061 4.90471 4.90747 4.90969 4.92511 4.93648 4.94947 4.97291 4.98886 5.01478 5.02673 5.02910 5.03356 5.04036 5.04660 5.05129 5.05323 5.06098 5.06669 5.09845 5.10405 5.15494 5.16252 5.16476 5.17385 5.17480 5.18642 5.19361 5.19675 5.20777 5.21689 5.22351 5.24001 5.25317 5.25410 5.26111 5.27014 5.28019 5.28878 5.28998 5.29405 5.29848 5.30051 5.30835 5.32077 5.32440 5.32870 5.33245 5.34180 5.34430 5.35952 5.36299 5.37652 5.38108 5.38325 5.39018 5.39518 5.39706 5.40490 5.40702 5.41475 5.41993 5.42394 5.42653 5.43404 5.44447 5.44571 5.45073 5.45601 5.46245 5.46886 5.47499 5.47639 5.48460 5.49398 5.49943 5.51571 5.52052 5.54512 5.55826 5.56180 5.56882 5.57051 5.57240 5.57740 5.58157 5.58255 5.58944 5.59355 5.59618 5.59878 5.60011 5.60492 5.60934 5.61592 5.61897 5.62060 5.63154 5.64168 5.64873 5.66796 5.67323 5.68076 5.69609 5.70544 5.71815 5.72294 5.72872 5.73969 5.74792 5.75225 5.75809 5.76734 5.77801 5.79695 5.81548 5.83081 5.84191 5.86466 5.87676 5.89213 5.91206 5.92566 5.93636 5.94587 5.97981 5.99778 6.00575 6.02305 6.06166 6.92965 6.94923 6.95475 6.96159 6.96559 6.96795 6.97370 6.98553 6.99288 7.00198 7.00344 7.01077 7.01774 7.02194 7.02919 7.03460 7.03856 7.04583 7.05738 7.06925 7.07627 7.08542 7.09514 7.09750 7.10775 7.12499 7.12951 7.15953 7.17419 7.18800 14.35196 14.36248 14.36355 14.37513 14.37830 14.37915 14.38430 14.38523 14.38574 14.39142 14.39278 14.39581 14.39924 14.40065 14.40318 14.40518 14.41134 14.41392 14.41660 14.42091 14.42260 14.42757 14.42948 14.43830 14.44003 14.44648 14.44905 14.45330 14.45565 14.45717 14.46078 14.46572 14.47477 14.47908 14.48597 14.49028 14.49588 14.50559 14.50782 14.51193 14.52939 14.53642 14.56647 14.57866 14.63576 14.67192 14.67501 14.67602 14.67869 14.68057 14.68316 14.69309 14.69880 14.70505 14.70898 14.71451 14.71793 14.74786 14.76794 14.77385 15.05672 15.06142 15.06314 15.06399 15.06587 15.06629 15.06878 15.07722 15.07995 15.08187 15.08676 15.08973 15.09038 15.09610 15.11197 50.01207 50.01869 50.02487 50.03134 50.03895 50.04252 50.04727 50.05373 50.05486 50.07554 50.08234 50.09162 50.11436 50.13088 50.15560 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 -0.813293 0.427615 0.307252 -0.806259 0.389543 -0.721803 0.288673 0.433521 0.416358 -0.824922 0.387277 -0.772432 0.479636 -0.759948 0.460422 0.316748 -0.760678 0.479811 0.301139 -0.784510 0.286031 0.514961 -0.888226 0.426977 0.457174 -0.906334 0.426655 0.464739 -0.975614 0.510805 0.489036 -0.786441 0.373491 0.404288 -0.820966 0.511058 0.293672 -0.931927 0.443200 0.463822 -0.817376 0.293625 0.382596 0.496122 0.444482 -0.00000 -0.7976 -4.2632 4.6042 6.3254 -115.7767 -113.3695 -89.9485 2.7283 -4.8330 9.0671 -9.4118 -7.0046 16.4164 2.7283 -4.8330 9.0671 -130.9219 -91.4708 41.0758 -58.9959 -70.8230 33.5080 76.5135 14.2734 22.1027 -32.8097 -3896.9031 -2745.5482 -1171.6308 243.0622 -76.5811 -54.6775 -43.8708 -102.7983 32.4563 -1116.7101 -694.2136 -508.8149 172.2093 22.2066 -130.7721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2673069 RMSD=6.642e-09 Dipole=-0.5643163,0.6860714,2.3246323 Quadrupole=-2.8335583,8.9505698,-6.1170115,6.5105892,0.6901153,8.3277837 PG=C01 [X(H30O15)] 0 -0.1630952622 0.1437820695 1.8295800758 0 -2.9452454088 1.8233663962 -1.6142522896 0 -0.3950467482 4.4441967639 -0.4706263764 0 1.5507240942 1.7077210206 -1.0574550007 0 1.8085704485 1.307326573 -0.2059597882 0 3.046150699 0.3058741381 -2.9387487326 0 2.416306082 -0.0512876025 -3.5772756334 0 0.9005342395 2.4157113603 -0.8579393704 0 2.5175454698 0.9146978713 -2.3851819721 0 -2.3399575455 2.155573496 -2.3090166886 0 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