Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF24 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4969,1.0712,2.5638;-.5279,4.8364,.17;.4784,3.0447,-1.0146;.8533,-2.8303,-2.4551;1.066,-3.4494,-3.1599;1.4884,.3393,-.0561;1.3627,1.127,-.6354;.6176,-1.9814,-2.9021;1.6053,.6768,.857;-.5666,3.8802,.0709;-.5862,3.5014,.9898;1.0007,2.486,-1.6312;.3399,2.1042,-2.2184;-2.8325,2.5824,-.9249;-2.9821,2.0327,-.1412;-2.0626,3.124,-.6684;1.5675,-3.1329,1.5372;2.0985,-3.8526,1.8922;2.0912,-2.7444,.7898;-.725,2.7377,2.4618;-1.4173,2.0835,2.2373;.0897,2.2075,2.5561;-.6458,-3.4307,-.1618;.0847,-3.5036,.4798;-.191,-3.3233,-1.0184;2.7732,-2.0194,-.5762;2.1987,-2.3713,-1.2832;2.4256,-1.1156,-.4303;-1.9281,.2486,-2.2274;-2.1776,1.1472,-1.9392;-1.6404,-.1804,-1.3936;.4638,-1.2984,3.2366;-.4129,-1.1855,2.8545;.8977,-1.9564,2.6517;-1.0003,-.7541,.1392;-.9253,-1.7359,.089;-.0824,-.4007,.0849;.2792,-.4606,-3.616;1.0065,.0862,-3.303;-.5144,-.1108,-3.1484;-2.5865,.9317,1.5208;-3.2057,.4581,2.0841;1.1674,.1956,2.8878;-2.0321,.2425,1.0917;2.306,1.254,3.0516; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372096/Gau-30000.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372096/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF24/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/ CONF24 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 3 3 4 4 4 4 6 6 6 6 7 8 10 10 11 12 14 14 14 17 17 17 17 19 20 20 21 23 23 23 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 9 22 43 45 10 10 12 5 8 25 27 7 9 28 37 12 38 11 16 20 13 15 16 30 18 19 24 34 26 21 22 41 24 25 36 27 28 30 31 40 35 33 34 43 36 37 44 39 40 42 44 1.7552 1.8086 0.9901 0.9623 0.9621 1.723 0.9824 0.962 0.9879 1.8433 1.8423 0.9858 0.9804 1.7707 1.742 1.7232 1.7138 0.994 1.8321 1.6642 0.9629 0.9689 0.9757 1.8755 0.9623 0.992 1.8586 1.7535 1.6901 0.9786 0.9766 1.7909 0.9749 0.9757 1.7359 0.9766 0.9793 0.9761 0.9808 1.7251 1.7574 0.9629 0.9815 1.6878 0.986 0.9851 1.722 0.9622 0.9853 0.9617 0.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 9 9 22 22 43 5 5 5 8 8 25 7 7 7 9 9 28 2 2 2 3 3 11 3 3 7 15 15 16 18 18 18 19 19 24 11 11 21 24 24 25 17 19 19 27 30 30 31 14 33 33 34 31 31 31 36 36 37 8 8 39 21 21 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 24 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 22 43 45 43 45 45 8 25 27 25 27 27 9 28 37 28 37 37 3 11 16 11 16 16 7 13 13 16 30 30 19 24 34 24 34 34 21 22 22 25 36 36 23 27 28 28 31 40 40 29 34 43 43 36 37 44 37 44 44 39 40 40 42 44 44 100.6665 98.049 118.9249 107.3464 122.482 106.3719 105.9192 121.6169 117.7043 116.5741 104.3528 89.1178 106.7109 126.8506 105.7859 114.6153 100.2756 98.3559 121.4946 106.5203 118.9924 114.175 92.3389 101.5159 101.3923 104.0855 100.5933 102.9543 93.281 106.9414 106.2305 120.0674 118.5635 94.0508 114.6957 100.9939 99.3734 105.3704 104.444 103.6966 95.6564 95.4203 163.184 101.1397 97.6036 103.3893 103.097 123.9806 97.0277 162.4393 104.1609 101.1751 106.6181 107.9628 100.0328 94.3156 106.4731 130.5449 112.4109 102.6799 106.0419 104.6406 120.1747 104.9103 105.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 10 10 17 20 1 4 4 6 29 17 23 6 29 1 35 10 6 4 1 10 10 17 20 1 4 4 6 29 17 23 6 29 1 35 3 7 8 9 11 16 19 21 22 25 27 28 31 34 36 37 40 43 44 3 7 8 9 11 16 19 21 22 25 27 28 31 34 36 37 40 43 44 12 12 38 6 20 14 26 41 20 23 26 26 35 32 35 35 38 32 41 12 12 38 6 20 14 26 41 20 23 26 26 35 32 35 35 38 32 41 1 8 1 2 4 4 1 3 3 1 2 8 2 3 8 2 1 4 1 1 8 1 2 4 4 1 3 3 1 2 8 2 3 8 2 1 4 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 -2 178.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9199 177.1179 181.6939 175.7918 174.2753 178.3932 169.63 176.3093 167.9369 170.2187 175.4845 172.8429 178.4169 172.9314 175.9004 178.6827 173.5624 179.1928 173.6313 175.1483 177.9878 192.6223 184.5645 169.7678 187.9247 180.6079 172.9858 181.1779 173.821 191.3413 182.7234 176.1063 182.0164 178.2706 170.6792 185.595 169.923 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 22 22 22 43 43 43 45 45 45 9 9 43 43 45 45 9 9 22 22 45 45 5 5 8 8 27 27 5 5 8 8 25 25 5 5 25 25 27 27 9 9 28 28 37 37 7 7 9 9 37 37 7 7 7 9 9 9 28 28 28 2 2 11 11 16 16 2 2 3 3 11 11 2 2 3 3 16 16 15 16 18 18 24 24 34 34 18 19 34 18 18 19 19 24 24 11 11 22 22 25 36 24 24 24 25 25 25 31 40 30 30 30 40 40 40 30 30 31 31 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 23 23 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 30 30 26 26 26 26 26 26 24 24 24 32 32 32 32 32 32 41 41 41 41 24 24 35 35 35 35 35 35 30 30 35 35 35 35 35 35 38 38 38 38 41 41 41 41 41 41 7 28 37 7 28 37 7 28 37 11 21 11 21 11 21 33 34 33 34 33 34 24 36 24 36 24 36 19 28 19 28 19 28 39 40 39 40 39 40 3 13 3 13 3 13 19 27 19 27 19 27 31 36 44 31 36 44 31 36 44 7 13 7 13 7 13 15 30 15 30 15 30 21 22 21 22 21 22 29 29 27 28 27 28 27 28 23 23 23 33 43 33 43 33 43 42 44 42 44 17 17 31 37 44 31 37 44 14 14 36 37 44 36 37 44 8 39 8 39 21 42 21 42 21 42 44.3375 -163.753 -63.4527 152.736 -55.3545 44.9458 -94.5816 57.3279 157.6283 -33.7547 68.6059 -134.7354 -32.3748 101.0587 -156.5807 -71.4701 35.9776 30.6852 138.1329 165.2747 -87.2776 102.866 -161.4519 -122.1185 -26.4365 -18.3073 77.3747 -113.1525 148.0789 128.9398 30.1712 12.4286 -86.34 -113.8234 137.0799 105.7485 -3.3483 10.5599 -98.5368 -35.1314 -141.4862 -178.2082 75.437 69.9462 -36.4086 -166.4855 -64.8987 51.2829 152.8697 -52.0327 49.5541 27.136 139.3469 -70.5978 137.5126 -110.2765 39.7788 -105.0343 7.1766 157.2319 139.5302 -117.6229 8.1824 111.0293 -94.5457 8.3012 -120.9392 144.0477 109.0162 14.0031 -5.7898 -100.803 136.2565 -116.5204 -84.4431 22.7801 11.5466 118.7697 7.6134 112.2206 106.788 -148.5678 -15.4267 89.2176 -117.2342 -12.5899 -158.2789 -46.8857 69.2459 -138.5112 115.7897 93.3638 -12.3353 -5.6254 -111.3245 -157.6736 82.6782 95.6411 -24.0071 64.5083 -32.4901 151.8818 47.3165 -94.7682 47.8091 -56.7563 161.159 -35.6808 -143.6374 164.9328 -84.1854 29.0436 -68.9867 41.895 155.1241 144.0699 37.1017 33.7562 -73.2119 -112.3458 117.357 130.541 0.2437 -10.986 -141.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1467.3509427768 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.55D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00068 0.00123 0.00165 0.00230 0.00286 0.00312 0.00353 0.00367 0.00403 0.00443 0.00478 0.00497 0.00574 0.00647 0.00752 0.00813 0.00865 0.00883 0.01018 0.01045 0.01214 0.01324 0.01419 0.01490 0.01550 0.01759 0.01777 0.01887 0.01966 0.02055 0.02369 0.02532 0.02643 0.02966 0.03124 0.03190 0.03248 0.03325 0.03594 0.03628 0.03738 0.03804 0.03900 0.03967 0.04121 0.04227 0.04347 0.04430 0.04523 0.04678 0.04730 0.04864 0.05103 0.05135 0.05329 0.05395 0.05504 0.05557 0.05635 0.05697 0.05770 0.05951 0.05986 0.06123 0.06144 0.06238 0.06277 0.06332 0.06517 0.06601 0.06667 0.06755 0.06865 0.07024 0.07169 0.07217 0.07367 0.07503 0.07515 0.07598 0.07631 0.08052 0.08083 0.08154 0.08336 0.08574 0.08708 0.08797 0.09281 0.09385 0.09906 0.10193 0.10936 0.11695 0.12183 0.12788 0.13737 0.15523 0.40279 0.41467 0.43222 0.43530 0.45485 0.46499 0.46579 0.47783 0.48158 0.48397 0.49201 0.49393 0.49743 0.50098 0.50200 0.50646 0.51075 0.51366 0.51556 0.52350 0.52741 0.54525 0.54767 0.54963 0.55017 0.55050 0.55112 0.55239 0.57726 0.59281 -1.64801538e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.44174 3.45013 1.86539 1.82316 1.82300 3.40114 1.85292 1.82350 1.86478 3.42916 3.47041 1.86085 1.84897 3.35875 3.36755 3.35337 3.32604 1.86992 3.54044 3.27940 1.84524 1.84725 1.84687 3.47424 1.82330 1.87008 3.55321 3.44820 3.30183 1.85159 1.84938 3.44318 1.84610 1.85185 3.33090 1.85000 1.85362 1.85525 1.85531 3.42097 3.41541 1.83858 1.85251 3.34506 1.86446 1.86266 3.35197 1.82460 1.85000 1.82335 1.85636 1.62390 1.67244 2.17221 1.87827 2.18057 1.86265 1.85407 2.07976 2.07602 2.03778 1.92276 1.47775 1.88361 2.21717 1.73716 2.10456 1.76005 1.59681 2.17121 1.86151 2.18459 1.91170 1.55540 1.72166 1.78278 1.81314 1.67700 1.80606 1.62506 1.77130 1.85713 2.17172 2.18032 1.59495 1.93748 1.63659 1.75439 1.96413 1.82542 1.82070 1.68249 1.68188 2.84521 1.79540 1.74138 1.81734 1.82047 2.59181 1.81010 2.88824 1.79737 1.69362 1.88261 1.88008 1.65124 1.51700 1.85754 2.33295 2.02686 1.87685 1.89801 1.82696 2.07254 1.81442 1.85681 3.06512 2.98232 3.08323 3.27674 3.02962 2.97368 3.09133 2.99798 3.10324 2.98938 3.04771 3.10102 3.03887 3.00232 3.09647 3.02916 3.03430 2.97045 3.05412 3.00510 3.01772 3.14001 3.41222 3.28201 2.96372 3.32112 3.13949 3.02689 3.12398 3.05251 3.27314 3.23845 2.99373 3.23461 3.14694 3.02434 3.32672 2.93047 0.55510 -2.81066 -1.20485 2.43392 -0.93184 0.67397 -1.90518 1.01225 2.61805 -0.53547 1.31581 -2.22083 -0.36955 1.86032 -2.57158 -0.85473 0.96812 0.76717 2.59002 -3.09440 -1.27155 1.67816 -2.91440 -2.30603 -0.61541 -0.40775 1.28288 -1.79708 2.70336 2.31856 0.53581 0.29576 -1.48699 -1.69753 2.62758 2.19844 0.24036 0.57644 -1.38164 -0.29882 -2.12790 3.13382 1.30474 1.49781 -0.33127 -2.69891 -0.87419 0.84713 2.67185 -0.93159 0.89313 0.33412 2.25368 -1.19658 2.25148 -2.11216 0.72077 -1.90305 0.01650 2.84944 2.09729 -2.47888 -0.14575 1.56126 -1.85813 -0.15111 -2.17105 2.47341 1.76871 0.12999 -0.14077 -1.77949 2.49808 -1.88003 -1.33698 0.56809 0.23126 2.13633 -0.56631 1.25639 1.90847 -2.52532 -0.28450 1.56489 -1.90008 -0.05069 -2.70473 -0.76666 1.17347 -2.82732 1.72002 1.15662 -0.57922 -0.44124 -2.17708 -2.66881 1.54670 1.60600 -0.46168 1.10959 -0.60546 2.65484 0.91952 -1.77615 0.82371 -0.91162 2.67589 0.35251 -2.30317 2.58558 -1.81003 0.21593 -0.85332 1.03426 3.06022 2.85496 0.88398 0.23611 -1.73487 -1.81924 2.24347 2.53945 0.31898 -0.20257 -2.42305 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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0.00017 0.00003 0.00029 0.00015 -0.00056 -0.00035 -0.00063 -0.00042 -0.00048 -0.00027 -0.00079 -0.00077 -0.00048 -0.00042 -0.00036 -0.00030 -0.00005 0.00001 -0.00022 -0.00010 -0.00006 0.00005 0.00027 -0.00023 -0.00001 -0.00026 -0.00005 -0.00024 0.00009 -0.00087 -0.00054 0.00034 0.00014 -0.00040 -0.00013 -0.00037 -0.00039 -0.00012 -0.00036 0.00087 0.00003 -0.00037 -0.00041 -0.00020 -0.00005 -0.00009 0.00011 0.00048 0.00087 -0.00029 0.00011 0.00008 0.00038 0.00062 0.00092 0.00009 0.00039 0.00036 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00002 -0.00000 0.00001 0.00012 -0.00011 -0.00002 -0.00001 -0.00010 -0.00007 0.00030 0.00001 0.00001 0.00011 0.00007 0.00005 0.00001 -0.00001 -0.00021 0.00000 -0.00000 -0.00004 0.00001 0.00009 -0.00001 0.00000 0.00005 0.00001 0.00001 -0.00010 -0.00003 -0.00002 0.00001 0.00004 -0.00016 -0.00028 0.00000 0.00000 0.00006 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00021 0.00006 0.00016 -0.00012 0.00008 -0.00000 0.00008 -0.00011 -0.00013 0.00006 0.00003 0.00005 -0.00014 -0.00012 -0.00005 0.00027 0.00003 -0.00001 -0.00001 0.00002 0.00008 -0.00014 0.00009 -0.00007 0.00003 0.00003 0.00010 -0.00000 0.00002 -0.00007 -0.00004 0.00006 0.00012 -0.00013 -0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00006 0.00003 -0.00005 -0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00006 0.00000 -0.00001 -0.00005 0.00015 -0.00019 -0.00035 0.00002 0.00007 0.00006 -0.00001 -0.00008 -0.00000 -0.00000 -0.00002 -0.00000 0.00008 0.00020 -0.00005 0.00033 0.00014 -0.00004 0.00007 0.00002 0.00007 -0.00018 -0.00030 0.00024 0.00024 -0.00002 0.00024 0.00019 0.00026 -0.00006 -0.00019 -0.00011 -0.00007 0.00006 0.00001 0.00005 0.00011 -0.00018 0.00005 0.00020 -0.00004 -0.00003 -0.00002 0.00018 -0.00004 -0.00002 0.00010 0.00013 0.00015 0.00007 0.00018 0.00022 0.00021 0.00006 0.00010 0.00009 0.00008 0.00012 0.00012 -0.00013 -0.00004 -0.00014 -0.00005 -0.00008 0.00001 0.00022 0.00020 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00011 0.00010 0.00015 0.00014 -0.00004 -0.00000 -0.00008 -0.00004 -0.00016 -0.00012 0.00005 0.00010 0.00007 0.00012 -0.00001 0.00004 0.00005 -0.00001 -0.00001 -0.00007 0.00003 -0.00003 0.00005 0.00004 0.00009 0.00008 0.00001 -0.00000 -0.00032 -0.00020 0.00010 -0.00045 -0.00034 -0.00004 -0.00019 -0.00007 0.00022 -0.00015 -0.00004 -0.00004 0.00007 0.00002 0.00012 0.00030 0.00029 0.00019 0.00018 0.00033 0.00031 0.00011 0.00013 0.00000 0.00002 0.00007 0.00009 -0.00015 -0.00015 -0.00013 -0.00011 -0.00015 -0.00013 -0.00014 -0.00012 0.00016 0.00003 -0.00006 -0.00035 -0.00033 -0.00030 -0.00028 -0.00016 -0.00013 -0.00001 0.00000 0.00001 0.00002 0.00010 0.00013 0.00003 0.00012 -0.00025 -0.00003 0.00006 -0.00032 0.00005 -0.00009 0.00003 -0.00001 0.00005 0.00012 0.00007 0.00014 0.00033 0.00030 0.00004 0.00002 0.00004 0.00013 0.00014 0.00023 -0.00029 -0.00020 0.00033 -0.00000 0.00002 0.00001 0.00001 0.00017 -0.00001 0.00000 -0.00003 -0.00012 0.00015 0.00008 -0.00000 -0.00055 -0.00018 -0.00060 0.00035 0.00004 -0.00028 -0.00026 0.00000 -0.00003 0.00005 -0.00019 0.00001 0.00003 0.00004 0.00006 0.00002 -0.00001 0.00000 -0.00014 -0.00001 0.00001 0.00030 -0.00000 0.00005 -0.00000 -0.00000 0.00021 0.00007 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00036 0.00001 -0.00001 0.00001 0.00003 -0.00057 0.00008 0.00062 -0.00008 -0.00003 -0.00003 0.00006 -0.00017 -0.00037 0.00059 -0.00024 0.00009 -0.00003 -0.00013 0.00015 0.00024 0.00017 -0.00045 0.00006 -0.00003 -0.00008 -0.00026 0.00019 0.00011 0.00007 -0.00003 0.00006 0.00001 0.00015 -0.00018 0.00002 -0.00007 0.00030 -0.00003 -0.00004 -0.00028 0.00016 0.00052 0.00002 0.00002 0.00028 0.00008 0.00003 0.00008 0.00001 0.00007 -0.00004 -0.00003 0.00030 0.00022 0.00003 -0.00024 0.00004 -0.00041 -0.00028 -0.00012 0.00007 -0.00000 0.00026 -0.00031 -0.00003 0.00003 -0.00002 -0.00029 -0.00006 0.00003 0.00019 -0.00008 0.00041 -0.00010 0.00023 -0.00010 -0.00004 -0.00001 -0.00028 -0.00033 0.00054 -0.00008 -0.00009 0.00032 -0.00019 -0.00005 0.00012 -0.00014 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0.00044 0.00028 -0.00037 -0.00001 -0.00063 -0.00042 -0.00006 -0.00068 0.00092 -0.00006 -0.00033 -0.00042 -0.00015 0.00007 -0.00002 0.00025 0.00081 0.00118 -0.00024 0.00013 0.00012 0.00051 0.00075 0.00115 -0.00020 0.00019 3.44208 3.45013 1.86541 1.82317 1.82301 3.40131 1.85291 1.82350 1.86475 3.42904 3.47056 1.86093 1.84897 3.35820 3.36737 3.35277 3.32639 1.86996 3.54016 3.27914 1.84524 1.84721 1.84691 3.47405 1.82331 1.87011 3.55325 3.44827 3.30186 1.85158 1.84938 3.44304 1.84609 1.85186 3.33120 1.85000 1.85368 1.85525 1.85530 3.42118 3.41548 1.83861 1.85252 3.34505 1.86442 1.86266 3.35161 1.82461 1.84999 1.82336 1.85639 1.62333 1.67252 2.17283 1.87819 2.18054 1.86262 1.85414 2.07959 2.07566 2.03837 1.92252 1.47784 1.88358 2.21704 1.73731 2.10480 1.76022 1.59636 2.17127 1.86148 2.18451 1.91143 1.55559 1.72177 1.78285 1.81311 1.67706 1.80607 1.62521 1.77112 1.85714 2.17165 2.18062 1.59492 1.93744 1.63631 1.75455 1.96465 1.82543 1.82072 1.68278 1.68196 2.84524 1.79548 1.74140 1.81742 1.82043 2.59178 1.81040 2.88846 1.79740 1.69339 1.88265 1.87967 1.65096 1.51687 1.85760 2.33295 2.02712 1.87654 1.89798 1.82699 2.07252 1.81413 1.85675 3.06515 2.98251 3.08315 3.27716 3.02952 2.97391 3.09123 2.99794 3.10322 2.98909 3.04738 3.10156 3.03879 3.00223 3.09679 3.02896 3.03425 2.97056 3.05398 3.00466 3.01785 3.14036 3.41247 3.28201 2.96374 3.32126 3.13946 3.02722 3.12390 3.05226 3.27252 3.23843 2.99392 3.23512 3.14710 3.02402 3.32677 2.93085 0.55524 -2.81020 -1.20490 2.43397 -0.93147 0.67382 -1.90504 1.01271 2.61800 -0.53549 1.31623 -2.22077 -0.36905 1.86051 -2.57096 -0.85437 0.96844 0.76697 2.58978 -3.09484 -1.27202 1.67758 -2.91471 -2.30593 -0.61504 -0.40789 1.28301 -1.79659 2.70387 2.31942 0.53669 0.29601 -1.48672 -1.69714 2.62809 2.19854 0.24059 0.57638 -1.38157 -0.29899 -2.12807 3.13359 1.30451 1.49793 -0.33115 -2.69909 -0.87415 0.84709 2.67204 -0.93173 0.89321 0.33414 2.25318 -1.19632 2.25151 -2.11263 0.72105 -1.90284 0.01621 2.84989 2.09746 -2.47869 -0.14540 1.56163 -1.85791 -0.15087 -2.17041 2.47389 1.76908 0.13020 -0.14015 -1.77904 2.49763 -1.88025 -1.33761 0.56769 0.23084 2.13614 -0.56725 1.25547 1.90787 -2.52585 -0.28501 1.56446 -1.90027 -0.05080 -2.70479 -0.76673 1.17335 -2.82762 1.71997 1.15609 -0.57951 -0.44166 -2.17726 -2.66905 1.54679 1.60514 -0.46219 1.11004 -0.60518 2.65448 0.91951 -1.77678 0.82329 -0.91169 2.67521 0.35343 -2.30323 2.58524 -1.81046 0.21577 -0.85324 1.03424 3.06047 2.85577 0.88516 0.23586 -1.73474 -1.81912 2.24399 2.54020 0.32012 -0.20277 -2.42285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001571 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.215275e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 4 6 6 6 6 7 8 10 10 11 12 14 14 14 17 17 17 17 19 20 20 21 23 23 23 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 9 22 43 45 10 10 12 5 8 25 27 7 9 28 37 12 38 11 16 20 13 15 16 30 18 19 24 34 26 21 22 41 24 25 36 27 28 30 31 40 35 33 34 43 36 37 44 39 40 42 44 1.8213 1.8257 0.9871 0.9648 0.9647 1.7998 0.9805 0.965 0.9868 1.8146 1.8365 0.9847 0.9784 1.7774 1.782 1.7745 1.7601 0.9895 1.8735 1.7354 0.9765 0.9775 0.9773 1.8385 0.9649 0.9896 1.8803 1.8247 1.7473 0.9798 0.9786 1.8221 0.9769 0.98 1.7626 0.979 0.9809 0.9818 0.9818 1.8103 1.8074 0.9729 0.9803 1.7701 0.9866 0.9857 1.7738 0.9655 0.979 0.9649 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 9 9 22 22 43 5 5 5 8 8 25 7 7 7 9 9 28 2 2 2 3 3 11 3 3 7 15 15 16 18 18 18 19 19 24 11 11 21 24 24 25 17 19 19 27 30 30 31 14 33 33 34 31 31 31 36 36 37 8 8 39 21 21 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 24 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 22 43 45 43 45 45 8 25 27 25 27 27 9 28 37 28 37 37 3 11 16 11 16 16 7 13 13 16 30 30 19 24 34 24 34 34 21 22 22 25 36 36 23 27 28 28 31 40 40 29 34 43 43 36 37 44 37 44 44 39 40 40 42 44 44 93.0426 95.8236 124.4583 107.6168 124.9373 106.7219 106.2306 119.1616 118.9474 116.7563 110.1658 84.6686 107.923 127.0343 99.5321 120.5822 100.8436 91.4903 124.4011 106.6565 125.1678 109.5323 89.1176 98.6441 102.1456 103.8852 96.0849 103.4797 93.1089 101.4879 106.4054 124.4304 124.9233 91.3838 111.0094 93.77 100.5189 112.5365 104.5887 104.3184 96.3998 96.3645 163.0186 102.8687 99.7738 104.1261 104.3052 148.4996 103.7109 165.4839 102.9817 97.0374 107.8656 107.7208 94.6093 86.9175 106.4291 133.6684 116.1306 107.5357 108.748 104.677 118.7476 103.9586 106.3874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 6 4 1 10 10 17 20 1 4 4 6 29 17 23 6 29 1 35 10 6 4 1 10 10 17 20 1 4 4 6 29 17 23 6 29 1 3 7 8 9 11 16 19 21 22 25 27 28 31 34 36 37 40 43 44 3 7 8 9 11 16 19 21 22 25 27 28 31 34 36 37 40 43 12 12 38 6 20 14 26 41 20 23 26 26 35 32 35 35 38 32 41 12 12 38 6 20 14 26 41 20 23 26 26 35 32 35 35 38 32 1 8 1 2 4 4 1 3 3 1 2 8 2 3 8 2 1 4 1 1 8 1 2 4 4 1 3 3 1 2 8 2 3 8 2 1 4 -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 -2 175.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8745 176.656 187.7436 173.5845 170.3793 177.1202 171.7716 177.8023 171.2788 174.6211 177.6753 174.1145 172.0203 177.4149 173.5579 173.8526 170.1941 174.9882 172.1796 172.9024 179.9091 195.5057 188.0451 169.8089 190.2861 179.8794 173.428 178.991 174.8959 187.5373 185.5498 171.5279 185.3298 180.3063 173.2821 190.6068 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 22 22 22 43 43 43 45 45 45 9 9 43 43 45 45 9 9 22 22 45 45 5 5 8 8 27 27 5 5 8 8 25 25 5 5 25 25 27 27 9 9 28 28 37 37 7 7 9 9 37 37 7 7 7 9 9 9 28 28 28 2 2 11 11 16 16 2 2 3 3 11 11 2 2 3 3 16 16 15 16 18 18 24 24 34 34 18 19 34 18 18 19 19 24 24 11 11 22 22 25 36 24 24 24 25 25 25 31 40 30 30 30 40 40 40 30 30 31 31 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 23 23 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 30 30 26 26 26 26 26 26 24 24 24 32 32 32 32 32 32 41 41 41 41 24 24 35 35 35 35 35 35 30 30 35 35 35 35 35 35 38 38 38 38 41 41 41 41 41 7 28 37 7 28 37 7 28 37 11 21 11 21 11 21 33 34 33 34 33 34 24 36 24 36 24 36 19 28 19 28 19 28 39 40 39 40 39 40 3 13 3 13 3 13 19 27 19 27 19 27 31 36 44 31 36 44 31 36 44 7 13 7 13 7 13 15 30 15 30 15 30 21 22 21 22 21 22 29 29 27 28 27 28 27 28 23 23 23 33 43 33 43 33 43 42 44 42 44 17 17 31 37 44 31 37 44 14 14 36 37 44 36 37 44 8 39 8 39 21 42 21 42 21 31.8048 -161.0387 -69.033 139.4533 -53.3903 38.6154 -109.1587 57.9977 150.0035 -30.6803 75.3903 -127.2441 -21.1736 106.5885 -147.3409 -48.9724 55.469 43.9556 148.397 -177.2961 -72.8546 96.1515 -166.983 -132.1257 -35.2602 -23.3621 73.5034 -102.965 154.8909 132.8438 30.6997 16.9459 -85.1982 -97.2614 150.5491 125.9613 13.7718 33.0275 -79.162 -17.1212 -121.9195 179.5547 74.7563 85.8179 -18.9804 -154.6359 -50.0872 48.5369 153.0856 -53.3759 51.1728 19.1439 129.1261 -68.5588 129.0 -121.0177 41.2973 -109.0367 0.9456 163.2606 120.1659 -142.0293 -8.351 89.4538 -106.463 -8.6582 -124.3918 141.716 101.3398 7.4476 -8.0653 -101.9575 143.1297 -107.7176 -76.6033 32.5494 13.25 122.4027 -32.4475 71.986 109.3476 -144.6901 -16.3008 89.6615 -108.8666 -2.9043 -154.9699 -43.9262 67.2351 -161.9936 98.5502 66.2693 -33.1869 -25.2812 -124.7374 -152.9113 88.6194 92.0171 -26.4522 63.5749 -34.6902 152.1114 52.6843 -101.7661 47.1948 -52.2322 153.3174 20.1976 -131.9618 148.1426 -103.7074 12.3717 -48.8914 59.2586 175.3376 163.5773 50.6486 13.5279 -99.4008 -104.2348 128.5414 145.4998 18.276 -11.6066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0507067577 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:-.746,2.9125,-1.4282;-4.6484,-.455,-1.705;-2.3365,-1.3407,-1.6575;3.3635,-2.0387,-.0038;4.1662,-2.574,-.022;.2919,.3501,-1.6124;-.3733,-.3548,-1.7862;2.6115,-2.6649,-.1305;-.1518,1.2156,-1.7189;-3.8422,-.4802,-1.176;-3.6272,.4568,-.9417;-1.4591,-1.7584,-1.7883;-1.2167,-2.078,-.898;-3.4356,-1.4831,1.441;-3.0687,-.6533,1.8047;-3.6948,-1.2381,.5311;3.4041,2.1322,.144;4.207,2.6448,-.0091;3.3413,1.4824,-.5998;-3.1205,1.9774,-.2763;-2.7901,1.6881,.5996;-2.3328,2.3411,-.729;2.9582,-.0421,1.8982;3.2467,.7583,1.4179;3.1694,-.7798,1.2886;3.0367,.1692,-1.7113;3.2121,-.624,-1.1649;2.0581,.2152,-1.7593;-.8208,-2.3684,.9742;-1.7718,-2.2144,1.1633;-.3998,-1.4935,1.1198;.8467,3.0452,.7956;.5207,2.1893,1.1239;1.7688,2.8431,.5315;.3254,.1618,1.1447;1.2516,.079,1.4744;.3844,.2372,.1636;1.211,-3.7012,-.3807;.9797,-3.6566,-1.3171;.443,-3.3099,.0834;-2.1232,.9219,2.1122;-2.0906,1.4455,2.922;-.1387,3.1035,-.6738;-1.1921,.7114,1.8805;-.6482,3.64,-2.0543; 0.3434701 0.2477167 0.1947583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.53D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 8.43981779e-01 2.14717765e+00 -1.18377336e+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 -0.000621110 0.001924582 -0.000708552 0.000246896 0.002758953 0.000008121 -0.001188667 0.001582036 0.001358166 -0.000139857 -0.000697793 0.003169109 0.000560912 -0.002137085 -0.002124652 0.001057865 -0.001615787 -0.000851981 0.000420138 0.000125951 0.000295706 -0.000228966 0.000670143 -0.000897555 0.000026559 0.000920860 0.001132193 -0.000282841 -0.000562129 -0.001625490 -0.000031820 0.000540992 0.000660804 0.002513211 -0.000047006 -0.001435450 -0.002122605 -0.001714584 -0.002960922 -0.001435613 0.000062852 -0.003406247 -0.000553380 -0.002689325 0.004076495 0.002423992 0.002001353 0.000843329 -0.002086371 0.000306727 0.000555845 0.001456768 -0.002088258 0.001233291 0.000709561 -0.000110464 -0.000321238 -0.000312467 0.002333066 0.001594272 -0.002088950 -0.001682269 -0.000711976 0.002581068 -0.001729159 0.000642514 -0.002494763 -0.001560486 0.000353875 0.001910396 -0.000169408 0.002390383 0.001529607 0.000441596 -0.002897888 0.002702687 -0.000782894 -0.000062695 -0.001728324 -0.001180917 -0.001985053 -0.001251237 0.002883672 0.000484214 -0.000527416 -0.000400623 -0.003404527 -0.001347236 0.002184247 0.000487876 0.000678592 -0.001292292 0.002852400 0.000523823 0.000318161 0.002830282 -0.003745436 0.000479014 -0.001193764 0.001264828 -0.002120465 -0.001741510 -0.001194568 -0.000191330 0.000404701 -0.000116726 0.000457176 0.000064652 0.001144862 -0.000028742 0.000012504 0.000042704 -0.001041083 -0.001764927 0.002963191 0.002552900 0.000609969 -0.002124243 0.000931996 0.000874096 -0.000596437 0.003908304 -0.001356781 -0.002070968 -0.001210190 0.001979556 0.000046942 -0.000729340 0.000378384 0.001161679 -0.002367780 -0.001394110 0.002323719 0.000764825 0.001552579 0.004076495 0.001619853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23004504976 -1147.23004653599 -0.000001486233 -1147.23004652852 0.000000007470 -1147.23004655762 -0.000000029100 -1147.23004655802 -0.000000000393 -1147.23004655801 0.000000000011 -1147.23004656 6 1.143310150892e+03 -5.640055420539e+03 1.884786836111e+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) PT123082.400S Thu Jul 18 12:08:56 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 -0.803744 0.350317 0.410561 -0.780021 0.348683 -0.887952 0.447225 0.411223 0.432438 -0.791907 0.416939 -0.686267 0.290148 -0.724817 0.337448 0.389049 -0.786368 0.342837 0.417145 -0.748229 0.375275 0.399024 -0.749015 0.374694 0.379482 -0.722510 0.381672 0.365663 -0.808625 0.381052 0.409944 -0.682240 0.300402 0.405645 -0.905178 0.465207 0.451650 -0.680863 0.301153 0.397114 -0.736035 0.338277 0.441221 0.389169 0.343115 -0.00000 -19.13061 -19.12968 -19.12912 -19.12751 -19.12724 -19.12701 -19.12119 -19.11947 -19.11848 -19.11617 -19.11514 -19.11505 -19.11425 -19.11386 -19.11231 -1.03063 -1.02443 -1.02274 -1.01950 -1.01712 -1.01555 -1.01227 -1.00893 -1.00483 -1.00316 -0.99994 -0.99752 -0.99336 -0.99187 -0.98698 -0.54713 -0.54562 -0.54051 -0.53971 -0.53952 -0.53735 -0.53236 -0.52987 -0.52720 -0.52550 -0.52380 -0.52218 -0.52199 -0.52020 -0.51713 -0.44533 -0.44061 -0.43160 -0.42426 -0.42174 -0.41671 -0.40882 -0.39900 -0.39435 -0.39117 -0.38736 -0.38477 -0.37770 -0.37218 -0.36426 -0.33111 -0.33035 -0.32993 -0.32749 -0.32671 -0.32614 -0.32490 -0.32266 -0.31929 -0.31810 -0.31743 -0.31673 -0.31472 -0.31395 -0.31311 -0.00151 0.02571 0.03046 0.04425 0.05471 0.06298 0.07458 0.07803 0.07887 0.09390 0.10090 0.10551 0.10868 0.11382 0.11743 0.12357 0.12894 0.13295 0.13913 0.14095 0.14549 0.15033 0.15193 0.15845 0.16824 0.17087 0.17325 0.17644 0.18078 0.18358 0.18984 0.19079 0.19775 0.19960 0.20537 0.20745 0.21258 0.21735 0.21804 0.22314 0.22811 0.22987 0.23331 0.23760 0.24144 0.24382 0.25064 0.25363 0.25502 0.25875 0.26103 0.26528 0.26663 0.26930 0.27312 0.27609 0.27712 0.28158 0.28476 0.28610 0.28859 0.29077 0.29253 0.29459 0.29535 0.30309 0.30505 0.30638 0.31062 0.32057 0.34224 0.34481 0.35229 0.37110 0.37793 0.38789 0.40603 0.42806 0.43627 0.44466 0.45479 0.46169 0.47069 0.48145 0.48826 0.49706 0.50461 0.51321 0.52364 0.53062 0.53333 0.54020 0.54746 0.55135 0.56013 0.56197 0.56834 0.57477 0.58031 0.58609 0.59841 0.60707 0.61134 0.61791 0.62078 0.62735 0.63294 0.63881 0.64464 0.64994 0.65540 0.67241 0.67834 0.67968 0.69169 0.70394 0.71133 0.71605 0.73863 0.78340 0.93426 0.94461 0.96216 0.96774 0.96952 0.97284 0.98205 0.98576 0.99490 0.99966 1.00529 1.01345 1.01636 1.02531 1.02903 1.03926 1.04229 1.04833 1.05064 1.05244 1.06409 1.06652 1.07046 1.07852 1.08082 1.08218 1.08939 1.09425 1.09535 1.09933 1.10371 1.10769 1.11415 1.12202 1.12547 1.13251 1.13782 1.14073 1.14705 1.15639 1.16499 1.18906 1.19860 1.20798 1.21939 1.25372 1.26384 1.26876 1.27548 1.29034 1.30009 1.30340 1.31050 1.31278 1.31565 1.32356 1.32890 1.33149 1.34097 1.34360 1.34812 1.35997 1.37065 1.38176 1.38944 1.39723 1.41218 1.41562 1.41677 1.41846 1.42926 1.43531 1.44331 1.44684 1.45972 1.47072 1.47516 1.47684 1.49684 1.50161 1.50877 1.51562 1.53639 1.53923 1.55444 1.56053 1.56680 1.58389 1.59302 1.59678 1.60316 1.61420 1.61651 1.62427 1.64456 1.65042 1.65917 1.66473 1.66847 1.67229 1.69068 1.69548 1.70358 1.71784 1.72287 1.74115 1.75561 1.75949 1.76659 1.77291 1.78241 1.78817 1.80423 1.81622 1.83063 1.84208 1.85549 1.87232 1.88304 1.91335 2.03398 2.04283 2.04707 2.05439 2.06155 2.06602 2.16216 2.19016 2.19651 2.20416 2.23169 2.25555 2.26780 2.31225 2.32392 2.33072 2.33896 2.35206 2.35692 2.35868 2.37353 2.37997 2.40156 2.41778 2.42854 2.45214 2.45402 2.46790 2.47497 2.50424 2.54216 2.54652 2.55572 2.57693 2.58172 2.60610 2.66269 2.67810 2.68503 2.70032 2.70157 2.70999 2.71690 2.73211 2.74102 2.74953 2.75640 2.75977 2.77245 2.77745 2.81175 2.81575 2.82658 2.83947 2.86296 2.86947 2.87909 2.89039 2.89528 2.97276 3.07380 3.08026 3.08432 3.08886 3.09065 3.09740 3.10370 3.10678 3.10971 3.11344 3.11963 3.11999 3.12178 3.12602 3.13060 3.13838 3.14361 3.15204 3.15236 3.15682 3.16396 3.16465 3.17653 3.18053 3.18412 3.18683 3.18937 3.19329 3.21154 3.23872 3.29680 3.30985 3.31098 3.31937 3.32298 3.33175 3.33448 3.34558 3.35375 3.35666 3.36082 3.37227 3.37714 3.38982 3.42290 3.68738 3.69121 3.69605 3.70470 3.71076 3.72384 3.72555 3.73336 3.74182 3.75137 3.76130 3.76620 3.80469 3.82154 3.87402 3.90710 3.91665 3.92056 3.92363 3.92731 3.92973 3.93424 3.93874 3.95240 3.95893 3.96452 3.97517 3.98781 4.00214 4.01615 5.00752 5.01464 5.02001 5.02389 5.02923 5.03107 5.03682 5.04124 5.04899 5.05869 5.05920 5.07703 5.08265 5.12631 5.20974 5.37082 5.40249 5.40629 5.40927 5.41836 5.44038 5.44734 5.45513 5.46810 5.48041 5.48809 5.50037 5.52119 5.54227 5.59805 5.64661 5.65960 5.66856 5.66953 5.67450 5.67543 5.70304 5.71326 5.71689 5.73027 5.75795 5.76828 5.78025 5.78956 5.81368 49.89500 49.89603 49.90375 49.91352 49.91910 49.92362 49.92981 49.93463 49.94085 49.94521 49.94952 49.96516 49.97213 49.97897 50.00388 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 -0.780699 0.358376 0.403288 -0.785002 0.351122 -0.863319 0.432757 0.430635 0.413145 -0.773929 0.397404 -0.754851 0.350140 -0.735959 0.359886 0.375204 -0.760648 0.354993 0.391502 -0.746149 0.364418 0.399716 -0.768103 0.365789 0.397711 -0.750377 0.386741 0.387401 -0.850714 0.416365 0.424842 -0.724481 0.335000 0.396973 -0.911627 0.483073 0.455864 -0.693064 0.310605 0.391696 -0.713956 0.349935 0.412659 0.365668 0.349973 -0.00000 1.06102827e+00 1.87224618e+00 -1.15590307e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6969 4.7588 -2.9380 6.2089 -95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707 10.2844 -4.5228 -5.7616 -5.1071 4.7418 1.7707 99.1895 66.6962 10.8885 71.6398 2.0279 -58.6139 -58.2963 45.1674 -62.4927 -16.8190 -3115.1830 -2595.4792 -1154.2840 28.3476 288.0085 14.1592 -97.3165 -27.7254 17.7380 -911.9259 -917.1135 -533.5154 98.1634 -22.7904 -105.4962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2300466 5.228E-9 1.294E-5 -5.8556717,7.6595505,-1.8038788,-1.3244475,-2.4111983,4.1188337 C01 [X(H30O15)] 1.8035067 -0.6285216 1.522998 0.000022880 -0.000001635 -0.000002211 0.000001004 0.000001100 -0.000005188 0.000014902 -0.000009699 0.000000115 -0.000023033 0.000001699 -0.000024468 0.000014242 -0.000005517 0.000018214 0.000014619 -0.000047778 0.000013319 0.000007496 0.000016982 0.000005583 0.000027532 -0.000002550 0.000011312 -0.000017821 0.000033804 -0.000021044 -0.000015830 0.000006706 -0.000016333 0.000001037 -0.000007305 0.000003770 0.000016813 0.000009460 0.000025017 -0.000017154 -0.000009014 -0.000024811 0.000006128 -0.000007409 -0.000027743 -0.000003168 0.000008098 0.000002445 0.000013736 0.000005676 0.000001998 -0.000012700 0.000008967 0.000016295 -0.000005524 -0.000004040 -0.000000009 -0.000006659 -0.000005306 0.000004709 -0.000003464 0.000003881 -0.000009891 0.000007456 0.000010806 -0.000001335 -0.000007150 -0.000012846 0.000001678 0.000012695 0.000001756 -0.000003334 -0.000001444 -0.000001714 0.000007534 -0.000011351 -0.000013971 0.000007072 -0.000004449 0.000003722 -0.000006668 0.000022939 -0.000005954 0.000013663 -0.000020555 0.000013835 0.000002251 0.000023082 0.000007552 -0.000019430 -0.000010556 -0.000001724 -0.000004989 0.000010863 -0.000006287 0.000024777 -0.000012756 0.000004709 0.000001892 -0.000003875 0.000007191 0.000003810 0.000006598 -0.000005502 -0.000005341 -0.000020442 -0.000025228 0.000009335 -0.000008312 0.000019189 -0.000002337 0.000021206 0.000015609 -0.000017065 -0.000004771 -0.000000780 0.000011877 0.000010194 -0.000004070 0.000003670 0.000001182 0.000009764 -0.000003943 -0.000010219 0.000003712 0.000007743 -0.000005549 -0.000001519 -0.000008475 -0.000017399 -0.000008948 0.000012540 0.000004490 -0.000008488 -0.000021936 -0.000016911 0.000003064 0.000015935 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4968,1.0537,2.7854;-.4317,4.9764,.0396;.2922,2.9414,-1.1715;.9671,-2.8455,-2.5011;1.2082,-3.5184,-3.1493;1.6132,.407,.0937;1.3744,1.1398,-.5192;.6654,-2.0606,-3.0175;1.688,.7805,.9949;-.5878,4.0276,-.0379;-.5417,3.6568,.8784;.6857,2.2385,-1.7306;-.0745,1.6718,-1.964;-2.9565,2.6434,-.74;-2.9852,2.0899,.0652;-2.199,3.2398,-.5796;1.6084,-3.2918,1.5988;2.161,-3.9956,1.9597;2.1329,-2.8682,.8744;-.6597,2.7925,2.3786;-1.3661,2.1498,2.1597;.1288,2.2409,2.5568;-.5404,-3.4455,-.2349;.1518,-3.5709,.4429;-.0425,-3.3185,-1.0693;2.7701,-2.0162,-.5115;2.2058,-2.3383,-1.2438;2.429,-1.1157,-.3247;-1.6493,.5511,-2.0637;-2.1727,1.3179,-1.7444;-1.4523,.0366,-1.2511;.1633,-1.3314,2.9652;-.4177,-1.1036,2.2188;.7336,-2.0366,2.5932;-.883,-.7669,.2644;-.8225,-1.7355,.0863;.0351,-.414,.2011;.1401,-.6038,-3.8539;.8961,-.0048,-3.8976;-.5136,-.1378,-3.2937;-2.5959,.9751,1.5058;-3.2147,.5614,2.1198;1.0979,.1719,2.9792;-2.0526,.2488,1.1285;2.2304,1.168,3.4016; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF24 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4969,1.0537,2.7854;-.4317,4.9764,.0396;.2922,2.9414,-1.1715;.9671,-2.8455,-2.5011;1.2082,-3.5184,-3.1493;1.6132,.407,.0937;1.3744,1.1398,-.5192;.6654,-2.0606,-3.0175;1.688,.7805,.9949;-.5878,4.0276,-.0379;-.5417,3.6568,.8784;.6857,2.2385,-1.7306;-.0745,1.6718,-1.964;-2.9565,2.6434,-.74;-2.9852,2.0899,.0652;-2.199,3.2398,-.5796;1.6084,-3.2918,1.5988;2.161,-3.9956,1.9597;2.1329,-2.8682,.8744;-.6597,2.7925,2.3786;-1.3661,2.1498,2.1597;.1288,2.2409,2.5568;-.5404,-3.4455,-.2349;.1518,-3.5709,.4429;-.0425,-3.3185,-1.0693;2.7701,-2.0162,-.5115;2.2058,-2.3383,-1.2438;2.429,-1.1157,-.3247;-1.6493,.5511,-2.0637;-2.1727,1.3179,-1.7444;-1.4523,.0366,-1.2511;.1633,-1.3314,2.9652;-.4177,-1.1036,2.2188;.7336,-2.0366,2.5932;-.883,-.7669,.2644;-.8225,-1.7355,.0863;.0351,-.414,.2011;.1401,-.6038,-3.8539;.8961,-.0048,-3.8976;-.5136,-.1378,-3.2937;-2.5959,.9751,1.5058;-3.2147,.5614,2.1198;1.0979,.1719,2.9792;-2.0526,.2488,1.1285;2.2304,1.168,3.4016; Optimization 15-agua/ CONF24 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/CONF24/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 3 3 4 4 4 4 6 6 6 6 7 8 10 10 11 12 14 14 14 17 17 17 17 19 20 20 21 23 23 23 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 9 22 43 45 10 10 12 5 8 25 27 7 9 28 37 12 38 11 16 20 13 15 16 30 18 19 24 34 26 21 22 41 24 25 36 27 28 30 31 40 35 33 34 43 36 37 44 39 40 42 44 1.8213 1.8257 0.9871 0.9648 0.9647 1.7998 0.9805 0.965 0.9868 1.8146 1.8365 0.9847 0.9784 1.7774 1.782 1.7745 1.7601 0.9895 1.8735 1.7354 0.9765 0.9775 0.9773 1.8385 0.9649 0.9896 1.8803 1.8247 1.7473 0.9798 0.9786 1.8221 0.9769 0.98 1.7626 0.979 0.9809 0.9818 0.9818 1.8103 1.8074 0.9729 0.9803 1.7701 0.9866 0.9857 1.7738 0.9655 0.979 0.9649 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 9 9 22 22 43 5 5 5 8 8 25 7 7 7 9 9 28 2 2 2 3 3 11 3 3 7 15 15 16 18 18 18 19 19 24 11 11 21 24 24 25 17 19 19 27 30 30 31 14 33 33 34 31 31 31 36 36 37 8 8 39 21 21 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 24 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 22 43 45 43 45 45 8 25 27 25 27 27 9 28 37 28 37 37 3 11 16 11 16 16 7 13 13 16 30 30 19 24 34 24 34 34 21 22 22 25 36 36 23 27 28 28 31 40 40 29 34 43 43 36 37 44 37 44 44 39 40 40 42 44 44 93.0426 95.8236 124.4583 107.6168 124.9373 106.7219 106.2306 119.1616 118.9474 116.7563 110.1658 84.6686 107.923 127.0343 99.5321 120.5822 100.8436 91.4903 124.4011 106.6565 125.1678 109.5323 89.1176 98.6441 102.1456 103.8852 96.0849 103.4797 93.1089 101.4879 106.4054 124.4304 124.9233 91.3838 111.0094 93.77 100.5189 112.5365 104.5887 104.3184 96.3998 96.3645 163.0186 102.8687 99.7738 104.1261 104.3052 148.4996 103.7109 165.4839 102.9817 97.0374 107.8656 107.7208 94.6093 86.9175 106.4291 133.6684 116.1306 107.5357 108.748 104.677 118.7476 103.9586 106.3874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 10 10 17 20 1 4 4 6 29 17 23 6 29 1 35 10 6 4 1 10 10 17 20 1 4 4 6 29 17 23 6 29 1 35 3 7 8 9 11 16 19 21 22 25 27 28 31 34 36 37 40 43 44 3 7 8 9 11 16 19 21 22 25 27 28 31 34 36 37 40 43 44 12 12 38 6 20 14 26 41 20 23 26 26 35 32 35 35 38 32 41 12 12 38 6 20 14 26 41 20 23 26 26 35 32 35 35 38 32 41 1 8 1 2 4 4 1 3 3 1 2 8 2 3 8 2 1 4 1 1 8 1 2 4 4 1 3 3 1 2 8 2 3 8 2 1 4 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 -2 175.6185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8745 176.656 187.7436 173.5845 170.3793 177.1202 171.7716 177.8023 171.2788 174.6211 177.6753 174.1145 172.0203 177.4149 173.5579 173.8526 170.1941 174.9882 172.1796 172.9024 179.9091 195.5057 188.0451 169.8089 190.2861 179.8794 173.428 178.991 174.8959 187.5373 185.5498 171.5279 185.3298 180.3063 173.2821 190.6068 167.9038 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 22 22 22 43 43 43 45 45 45 9 9 43 43 45 45 9 9 22 22 45 45 5 5 8 8 27 27 5 5 8 8 25 25 5 5 25 25 27 27 9 9 28 28 37 37 7 7 9 9 37 37 7 7 7 9 9 9 28 28 28 2 2 11 11 16 16 2 2 3 3 11 11 2 2 3 3 16 16 15 16 18 18 24 24 34 34 18 19 34 18 18 19 19 24 24 11 11 22 22 25 36 24 24 24 25 25 25 31 40 30 30 30 40 40 40 30 30 31 31 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 23 23 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 30 30 26 26 26 26 26 26 24 24 24 32 32 32 32 32 32 41 41 41 41 24 24 35 35 35 35 35 35 30 30 35 35 35 35 35 35 38 38 38 38 41 41 41 41 41 41 7 28 37 7 28 37 7 28 37 11 21 11 21 11 21 33 34 33 34 33 34 24 36 24 36 24 36 19 28 19 28 19 28 39 40 39 40 39 40 3 13 3 13 3 13 19 27 19 27 19 27 31 36 44 31 36 44 31 36 44 7 13 7 13 7 13 15 30 15 30 15 30 21 22 21 22 21 22 29 29 27 28 27 28 27 28 23 23 23 33 43 33 43 33 43 42 44 42 44 17 17 31 37 44 31 37 44 14 14 36 37 44 36 37 44 8 39 8 39 21 42 21 42 21 42 31.8048 -161.0387 -69.033 139.4533 -53.3903 38.6154 -109.1587 57.9977 150.0035 -30.6803 75.3903 -127.2441 -21.1736 106.5885 -147.3409 -48.9724 55.469 43.9556 148.397 -177.2961 -72.8546 96.1515 -166.983 -132.1257 -35.2602 -23.3621 73.5034 -102.965 154.8909 132.8438 30.6997 16.9459 -85.1982 -97.2614 150.5491 125.9613 13.7718 33.0275 -79.162 -17.1212 -121.9195 179.5547 74.7563 85.8179 -18.9804 -154.6359 -50.0872 48.5369 153.0856 -53.3759 51.1728 19.1439 129.1261 -68.5588 129.0 -121.0177 41.2973 -109.0367 0.9456 163.2606 120.1659 -142.0293 -8.351 89.4538 -106.463 -8.6582 -124.3918 141.716 101.3398 7.4476 -8.0653 -101.9575 143.1297 -107.7176 -76.6033 32.5494 13.25 122.4027 -32.4475 71.986 109.3476 -144.6901 -16.3008 89.6615 -108.8666 -2.9043 -154.9699 -43.9262 67.2351 -161.9936 98.5502 66.2693 -33.1869 -25.2812 -124.7374 -152.9113 88.6194 92.0171 -26.4522 63.5749 -34.6902 152.1114 52.6843 -101.7661 47.1948 -52.2322 153.3174 20.1976 -131.9618 148.1426 -103.7074 12.3717 -48.8914 59.2586 175.3376 163.5773 50.6486 13.5279 -99.4008 -104.2348 128.5414 145.4998 18.276 -11.6066 -138.8304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00037 0.00067 0.00076 0.00088 0.00090 0.00106 0.00115 0.00132 0.00145 0.00163 0.00180 0.00198 0.00237 0.00247 0.00275 0.00294 0.00339 0.00361 0.00388 0.00413 0.00430 0.00443 0.00472 0.00503 0.00516 0.00533 0.00553 0.00590 0.00614 0.00641 0.00672 0.00678 0.00708 0.00761 0.00781 0.00800 0.00825 0.00859 0.00882 0.00918 0.00936 0.00974 0.00991 0.01013 0.01030 0.01038 0.01059 0.01138 0.01164 0.01192 0.01202 0.01215 0.01251 0.01258 0.01288 0.01296 0.01338 0.01356 0.01402 0.01422 0.01433 0.01466 0.01506 0.01522 0.01541 0.01582 0.01610 0.01632 0.01686 0.01711 0.01809 0.01845 0.01851 0.01955 0.02134 0.02316 0.02536 0.02840 0.03104 0.03296 0.03463 0.03814 0.03973 0.04307 0.04355 0.04449 0.04620 0.04737 0.04892 0.05148 0.05312 0.05706 0.06262 0.06571 0.06877 0.07644 0.09902 0.11021 0.34879 0.36237 0.37893 0.40025 0.40597 0.41378 0.41881 0.42772 0.43241 0.43961 0.44308 0.44660 0.45013 0.45255 0.45293 0.46102 0.46159 0.46485 0.46659 0.46922 0.47129 0.47247 0.47991 0.48532 0.52555 0.52744 0.52759 0.52821 0.52861 0.52862 Angle between quadratic step and forces= 66.44 degrees. 1 2 3 0.00135605 0.00000281 0.00000000 0.00000287 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.44174 3.45013 1.86539 1.82316 1.82300 3.40114 1.85292 1.82350 1.86478 3.42916 3.47041 1.86085 1.84897 3.35875 3.36755 3.35337 3.32604 1.86992 3.54044 3.27940 1.84524 1.84725 1.84687 3.47424 1.82330 1.87008 3.55321 3.44820 3.30183 1.85159 1.84938 3.44318 1.84610 1.85185 3.33090 1.85000 1.85362 1.85525 1.85531 3.42097 3.41541 1.83858 1.85251 3.34506 1.86446 1.86266 3.35197 1.82460 1.85000 1.82335 1.85636 1.62390 1.67244 2.17221 1.87827 2.18057 1.86265 1.85407 2.07976 2.07602 2.03778 1.92276 1.47775 1.88361 2.21717 1.73716 2.10456 1.76005 1.59681 2.17121 1.86151 2.18459 1.91170 1.55540 1.72166 1.78278 1.81314 1.67700 1.80606 1.62506 1.77130 1.85713 2.17172 2.18032 1.59495 1.93748 1.63659 1.75439 1.96413 1.82542 1.82070 1.68249 1.68188 2.84521 1.79540 1.74138 1.81734 1.82047 2.59181 1.81010 2.88824 1.79737 1.69362 1.88261 1.88008 1.65124 1.51700 1.85754 2.33295 2.02686 1.87685 1.89801 1.82696 2.07254 1.81442 1.85681 3.06512 2.98232 3.08323 3.27674 3.02962 2.97368 3.09133 2.99798 3.10324 2.98938 3.04771 3.10102 3.03887 3.00232 3.09647 3.02916 3.03430 2.97045 3.05412 3.00510 3.01772 3.14001 3.41222 3.28201 2.96372 3.32112 3.13949 3.02689 3.12398 3.05251 3.27314 3.23845 2.99373 3.23461 3.14694 3.02434 3.32672 2.93047 0.55510 -2.81066 -1.20485 2.43392 -0.93184 0.67397 -1.90518 1.01225 2.61805 -0.53547 1.31581 -2.22083 -0.36955 1.86032 -2.57158 -0.85473 0.96812 0.76717 2.59002 -3.09440 -1.27155 1.67816 -2.91440 -2.30603 -0.61541 -0.40775 1.28288 -1.79708 2.70336 2.31856 0.53581 0.29576 -1.48699 -1.69753 2.62758 2.19844 0.24036 0.57644 -1.38164 -0.29882 -2.12790 3.13382 1.30474 1.49781 -0.33127 -2.69891 -0.87419 0.84713 2.67185 -0.93159 0.89313 0.33412 2.25368 -1.19658 2.25148 -2.11216 0.72077 -1.90305 0.01650 2.84944 2.09729 -2.47888 -0.14575 1.56126 -1.85813 -0.15111 -2.17105 2.47341 1.76871 0.12999 -0.14077 -1.77949 2.49808 -1.88003 -1.33698 0.56809 0.23126 2.13633 -0.56631 1.25639 1.90847 -2.52532 -0.28450 1.56489 -1.90008 -0.05069 -2.70473 -0.76666 1.17347 -2.82732 1.72002 1.15662 -0.57922 -0.44124 -2.17708 -2.66881 1.54670 1.60600 -0.46168 1.10959 -0.60546 2.65484 0.91952 -1.77615 0.82371 -0.91162 2.67589 0.35251 -2.30317 2.58558 -1.81003 0.21593 -0.85332 1.03426 3.06022 2.85496 0.88398 0.23611 -1.73487 -1.81924 2.24347 2.53945 0.31898 -0.20257 -2.42305 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 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1.72030 1.15532 -0.58024 -0.44249 -2.17805 -2.66879 1.54750 1.60388 -0.46301 1.11067 -0.60450 2.65419 0.91906 -1.77823 0.82298 -0.91215 2.67374 0.35573 -2.30370 2.58371 -1.81177 0.21514 -0.85304 1.03467 3.06158 2.85957 0.88887 0.23703 -1.73366 -1.81881 2.24429 2.54055 0.32046 -0.20286 -2.42295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.009907 0.001356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.045054e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1464.7655526964 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) -0.0510927424 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.162003 0.000000 4.546626 2.476256 0.000000 6.590298 8.342305 5.975957 0.000000 7.497278 9.220650 6.817663 0.964953 0.000000 2.770769 5.006397 3.125561 4.210596 5.107842 0.000000 3.308013 4.277125 2.200576 4.469487 5.352007 0.984718 0.000000 6.638084 7.750406 5.344836 0.986798 1.561153 4.082482 4.121455 0.000000 1.821293 4.797007 3.363215 5.088233 5.990498 0.978434 1.587452 5.021673 0.000000 4.600071 0.964691 1.799807 7.464907 8.357578 4.239161 3.524393 6.893105 4.097512 0.000000 3.816875 1.567485 2.325797 7.481851 8.412438 3.977536 3.458358 7.023131 3.641219 0.989521 0.000000 4.738755 3.446417 0.980522 5.149807 5.952185 2.746409 1.774527 4.487664 3.249417 2.772669 3.213211 0.000000 5.040682 3.881008 1.540916 4.666884 5.476217 2.946574 2.114183 3.948207 3.557571 3.085970 3.498289 0.976458 0.000000 5.898131 3.524945 3.290740 6.973106 7.817766 5.155428 4.589768 6.358705 5.296414 2.831876 3.078554 3.796106 3.278448 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5.273964 7.248848 8.119228 3.449952 4.013243 7.353737 2.497258 5.286719 4.499466 5.465438 5.861408 6.799508 6.259661 6.305715 4.850421 5.361513 4.763014 3.469613 3.929531 2.506301 6.495019 5.960758 6.729293 5.073708 5.820142 4.374906 6.730672 6.774213 6.040664 3.272623 3.683929 3.628112 4.824803 5.361060 4.191009 7.755675 7.512209 7.352618 5.188826 5.626735 1.566280 4.935112 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:-.746,2.9125,-1.4282;-4.6484,-.455,-1.705;-2.3365,-1.3407,-1.6575;3.3635,-2.0387,-.0038;4.1662,-2.574,-.022;.2919,.3501,-1.6124;-.3733,-.3548,-1.7862;2.6115,-2.6649,-.1305;-.1518,1.2156,-1.7189;-3.8422,-.4802,-1.176;-3.6272,.4568,-.9417;-1.4591,-1.7584,-1.7883;-1.2167,-2.078,-.898;-3.4356,-1.4831,1.441;-3.0687,-.6533,1.8047;-3.6948,-1.2381,.5311;3.4041,2.1322,.144;4.207,2.6448,-.0091;3.3413,1.4824,-.5998;-3.1205,1.9774,-.2763;-2.7901,1.6881,.5996;-2.3328,2.3411,-.729;2.9582,-.0421,1.8982;3.2467,.7583,1.4179;3.1694,-.7798,1.2886;3.0367,.1692,-1.7113;3.2121,-.624,-1.1649;2.0581,.2152,-1.7593;-.8208,-2.3684,.9742;-1.7718,-2.2144,1.1633;-.3998,-1.4935,1.1198;.8467,3.0452,.7956;.5207,2.1893,1.1239;1.7688,2.8431,.5315;.3254,.1618,1.1447;1.2516,.079,1.4744;.3844,.2372,.1636;1.211,-3.7012,-.3807;.9797,-3.6566,-1.3171;.443,-3.3099,.0834;-2.1232,.9219,2.1122;-2.0906,1.4455,2.922;-.1387,3.1035,-.6738;-1.1921,.7114,1.8805;-.6482,3.64,-2.0543; 0.3434701 0.2477167 0.1947583 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.53D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23004655799 -1147.23004656 1 1.143310150245e+03 -5.640055418412e+03 1.884786834632e+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. 13761 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.58D+01 1.24D+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= 1.93D+00 1.51D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.10D-02 1.18D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.35D-05 5.41D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.88D-08 1.86D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.06D-10 6.53D-07. 8 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.85D-14 2.49D-08. 2 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.95D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 761 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.286 1.363 170.607 2.407 1.312 164.059 159.816 1.560 157.561 2.620 0.798 152.560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18278.700S Thu Jul 18 12:29:05 2024 -19.13061 -19.12968 -19.12912 -19.12751 -19.12724 -19.12701 -19.12120 -19.11947 -19.11848 -19.11617 -19.11514 -19.11505 -19.11425 -19.11386 -19.11231 -1.03063 -1.02443 -1.02274 -1.01950 -1.01712 -1.01555 -1.01227 -1.00893 -1.00483 -1.00316 -0.99994 -0.99752 -0.99336 -0.99187 -0.98698 -0.54713 -0.54562 -0.54051 -0.53971 -0.53952 -0.53735 -0.53236 -0.52987 -0.52720 -0.52550 -0.52380 -0.52218 -0.52199 -0.52020 -0.51713 -0.44533 -0.44061 -0.43160 -0.42426 -0.42174 -0.41671 -0.40882 -0.39900 -0.39435 -0.39117 -0.38736 -0.38477 -0.37770 -0.37218 -0.36426 -0.33111 -0.33035 -0.32993 -0.32749 -0.32671 -0.32614 -0.32490 -0.32266 -0.31929 -0.31810 -0.31743 -0.31673 -0.31472 -0.31395 -0.31311 -0.00151 0.02571 0.03046 0.04425 0.05471 0.06298 0.07458 0.07803 0.07887 0.09390 0.10090 0.10551 0.10868 0.11382 0.11743 0.12357 0.12894 0.13295 0.13913 0.14095 0.14549 0.15033 0.15193 0.15845 0.16824 0.17087 0.17325 0.17644 0.18078 0.18358 0.18984 0.19079 0.19775 0.19960 0.20537 0.20745 0.21258 0.21735 0.21804 0.22314 0.22811 0.22987 0.23331 0.23760 0.24144 0.24382 0.25064 0.25363 0.25502 0.25875 0.26103 0.26528 0.26663 0.26930 0.27312 0.27609 0.27712 0.28158 0.28476 0.28610 0.28859 0.29077 0.29253 0.29459 0.29535 0.30309 0.30505 0.30638 0.31062 0.32057 0.34224 0.34481 0.35229 0.37110 0.37793 0.38789 0.40603 0.42806 0.43627 0.44466 0.45479 0.46169 0.47069 0.48145 0.48826 0.49706 0.50461 0.51321 0.52364 0.53062 0.53333 0.54020 0.54746 0.55135 0.56013 0.56197 0.56834 0.57477 0.58031 0.58609 0.59841 0.60707 0.61134 0.61791 0.62078 0.62735 0.63294 0.63881 0.64464 0.64994 0.65540 0.67241 0.67834 0.67968 0.69169 0.70394 0.71133 0.71605 0.73863 0.78340 0.93426 0.94461 0.96216 0.96774 0.96952 0.97284 0.98205 0.98576 0.99490 0.99966 1.00529 1.01345 1.01636 1.02531 1.02903 1.03926 1.04229 1.04833 1.05064 1.05244 1.06409 1.06652 1.07046 1.07852 1.08082 1.08218 1.08939 1.09425 1.09535 1.09933 1.10371 1.10769 1.11415 1.12202 1.12547 1.13251 1.13782 1.14073 1.14705 1.15639 1.16499 1.18906 1.19860 1.20798 1.21939 1.25372 1.26384 1.26876 1.27548 1.29034 1.30009 1.30340 1.31050 1.31278 1.31565 1.32356 1.32890 1.33149 1.34097 1.34360 1.34812 1.35997 1.37065 1.38176 1.38944 1.39723 1.41218 1.41562 1.41677 1.41846 1.42926 1.43531 1.44331 1.44684 1.45972 1.47072 1.47516 1.47684 1.49684 1.50161 1.50877 1.51562 1.53639 1.53923 1.55444 1.56053 1.56680 1.58389 1.59302 1.59678 1.60316 1.61420 1.61651 1.62427 1.64456 1.65042 1.65917 1.66473 1.66847 1.67229 1.69068 1.69548 1.70358 1.71784 1.72287 1.74115 1.75561 1.75949 1.76659 1.77291 1.78241 1.78817 1.80423 1.81622 1.83063 1.84208 1.85549 1.87232 1.88304 1.91335 2.03398 2.04283 2.04707 2.05439 2.06155 2.06602 2.16216 2.19016 2.19651 2.20416 2.23169 2.25555 2.26780 2.31225 2.32392 2.33072 2.33896 2.35206 2.35692 2.35868 2.37353 2.37997 2.40156 2.41778 2.42854 2.45214 2.45402 2.46790 2.47497 2.50424 2.54216 2.54652 2.55572 2.57693 2.58172 2.60610 2.66269 2.67810 2.68503 2.70032 2.70157 2.70999 2.71690 2.73211 2.74102 2.74953 2.75640 2.75977 2.77245 2.77745 2.81175 2.81575 2.82658 2.83947 2.86296 2.86947 2.87909 2.89039 2.89528 2.97276 3.07380 3.08026 3.08432 3.08886 3.09065 3.09740 3.10370 3.10678 3.10971 3.11344 3.11963 3.11999 3.12178 3.12602 3.13060 3.13838 3.14361 3.15204 3.15236 3.15682 3.16396 3.16465 3.17653 3.18053 3.18412 3.18683 3.18937 3.19329 3.21154 3.23872 3.29680 3.30985 3.31098 3.31937 3.32298 3.33175 3.33448 3.34558 3.35375 3.35666 3.36082 3.37227 3.37714 3.38982 3.42290 3.68738 3.69121 3.69605 3.70470 3.71076 3.72384 3.72555 3.73336 3.74182 3.75137 3.76130 3.76620 3.80469 3.82154 3.87402 3.90710 3.91665 3.92056 3.92363 3.92731 3.92973 3.93424 3.93874 3.95240 3.95893 3.96452 3.97517 3.98781 4.00214 4.01615 5.00752 5.01464 5.02001 5.02389 5.02923 5.03107 5.03682 5.04124 5.04899 5.05869 5.05920 5.07703 5.08265 5.12631 5.20974 5.37082 5.40249 5.40629 5.40927 5.41836 5.44038 5.44734 5.45513 5.46810 5.48041 5.48809 5.50037 5.52119 5.54227 5.59805 5.64661 5.65960 5.66856 5.66953 5.67450 5.67543 5.70304 5.71326 5.71689 5.73027 5.75795 5.76828 5.78025 5.78956 5.81368 49.89500 49.89603 49.90375 49.91352 49.91910 49.92362 49.92981 49.93463 49.94085 49.94521 49.94952 49.96516 49.97213 49.97897 50.00388 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 -0.780699 0.358376 0.403288 -0.785002 0.351122 -0.863319 0.432757 0.430635 0.413145 -0.773929 0.397404 -0.754851 0.350140 -0.735959 0.359886 0.375204 -0.760648 0.354993 0.391502 -0.746149 0.364418 0.399716 -0.768102 0.365789 0.397711 -0.750377 0.386741 0.387401 -0.850714 0.416365 0.424842 -0.724482 0.335000 0.396973 -0.911627 0.483074 0.455864 -0.693064 0.310605 0.391696 -0.713956 0.349935 0.412659 0.365668 0.349973 -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 -0.018068 -0.003245 -0.017418 -0.018148 -0.001423 -0.000869 -0.014154 0.017984 -0.004603 0.023765 -0.009507 0.007491 0.027310 0.009237 0.001647 0.00000 1.06102853e+00 1.87224606e+00 -1.15590294e+00 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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/CONF24/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/ CONF24 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 1464.7655526964 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) -0.0510927424 PCM SMD-Coulomb. 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3.807558 2.307705 3.069704 2.260613 2.965894 0.986628 0.000000 3.311984 5.412955 3.634398 3.752736 4.715855 1.782031 2.174050 3.669922 2.188380 4.491390 4.166874 3.345197 3.008415 4.379856 3.925547 4.353278 3.565167 4.521019 3.298030 3.937770 3.517487 3.550548 3.116299 3.168265 3.171193 3.248842 3.240786 2.549402 2.983000 3.414490 2.127068 2.915187 2.179792 2.973686 0.985675 1.579585 0.000000 6.976295 6.828224 4.448253 2.745787 3.183130 4.333026 3.960251 1.760066 5.274796 6.044967 6.404103 3.589570 2.965822 5.461642 5.690546 5.564669 6.254060 7.027537 5.608563 7.142776 6.783423 7.013509 4.651380 5.221692 3.893206 4.481425 3.753416 4.237471 2.782201 3.673145 3.117748 6.857886 6.118687 6.631024 4.246649 4.211051 4.060833 0.000000 6.792913 6.486612 4.059087 3.166244 3.605983 4.076024 3.598896 2.248145 5.017995 5.775739 6.187451 3.126116 2.737068 5.641404 5.929170 5.578144 6.443770 7.199599 5.700961 7.045292 6.815477 6.876799 5.226574 5.666617 4.456560 4.361526 3.768683 4.043406 3.186090 3.975303 3.538419 7.028161 6.351622 6.803312 4.590025 4.671254 4.208097 0.965537 0.000000 6.512835 6.105062 3.825475 3.186334 3.796633 4.036614 3.590850 2.272408 4.907400 5.287323 5.639675 3.086795 2.288092 4.497077 4.727873 4.649136 6.195751 7.045174 5.642037 6.386162 5.974895 6.348120 4.505309 5.117719 3.909882 4.695919 4.054575 4.293018 1.810301 2.696622 2.254691 6.407575 5.597254 6.310049 3.632146 3.751369 3.548404 0.978976 1.539365 0.000000 4.288814 4.779551 4.401768 6.583864 7.505535 4.475812 4.459900 6.349197 4.318671 3.966485 3.435843 4.779020 4.345452 2.820838 1.862732 3.104111 5.990871 6.895008 6.126216 2.795303 1.822052 3.182906 5.176515 5.417122 5.620182 6.466156 6.449444 5.742086 3.717172 3.295516 3.128786 3.881055 3.094152 4.619311 2.740372 3.536492 3.248690 6.221354 6.507749 5.348793 0.000000 4.783753 5.618225 5.366120 7.102603 7.998147 5.238048 5.325245 6.951415 5.034914 4.854915 4.274049 5.731544 5.269871 3.546776 2.571025 3.935985 6.195211 7.049103 6.473774 3.401921 2.437609 3.767108 5.362026 5.587579 5.940314 7.027498 7.007436 6.374917 4.466764 4.073035 3.839832 3.963378 3.256609 4.750051 3.262457 3.890109 3.897955 6.949616 7.309418 6.090166 0.964876 0.000000 0.987122 5.836482 5.054515 6.257474 7.154719 2.940607 3.640386 6.413421 2.157859 5.177925 4.387084 5.159762 5.297195 6.031499 5.370424 5.739949 3.763412 4.420084 3.839698 3.212104 3.264225 2.323485 5.108800 4.619084 5.465710 4.446289 5.036138 3.787599 5.755181 5.858505 4.941392 1.770128 2.121783 2.271358 3.489316 3.961640 3.031581 6.943404 6.882044 6.484004 4.057060 4.414601 0.000000 3.998937 5.114983 4.247139 5.645134 6.566947 3.812282 3.905471 5.469074 3.780581 4.217225 3.736278 4.430719 3.937239 3.168998 2.321618 3.447483 5.114640 6.038191 5.224778 3.158061 2.269005 3.281298 4.218209 4.463108 4.647265 5.574787 5.518615 4.904921 3.231784 3.067724 2.463346 3.283368 2.385486 3.889878 1.773786 2.556666 2.378637 5.509945 5.832728 4.698282 0.982342 1.559106 3.654616 0.000000 0.964775 5.735301 5.273964 7.248848 8.119228 3.449952 4.013243 7.353737 2.497258 5.286719 4.499466 5.465438 5.861408 6.799508 6.259661 6.305715 4.850421 5.361513 4.763014 3.469613 3.929531 2.506301 6.495019 5.960758 6.729293 5.073708 5.820142 4.374906 6.730672 6.774213 6.040664 3.272623 3.683929 3.628112 4.824803 5.361060 4.191009 7.755675 7.512209 7.352618 5.188826 5.626735 1.566280 4.935112 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:-.746,2.9125,-1.4282;-4.6484,-.455,-1.705;-2.3365,-1.3407,-1.6575;3.3635,-2.0387,-.0038;4.1662,-2.574,-.022;.2919,.3501,-1.6124;-.3733,-.3548,-1.7862;2.6115,-2.6649,-.1305;-.1518,1.2156,-1.7189;-3.8422,-.4802,-1.176;-3.6272,.4568,-.9417;-1.4591,-1.7584,-1.7883;-1.2167,-2.078,-.898;-3.4356,-1.4831,1.441;-3.0687,-.6533,1.8047;-3.6948,-1.2381,.5311;3.4041,2.1322,.144;4.207,2.6448,-.0091;3.3413,1.4824,-.5998;-3.1205,1.9774,-.2763;-2.7901,1.6881,.5996;-2.3328,2.3411,-.729;2.9582,-.0421,1.8982;3.2467,.7583,1.4179;3.1694,-.7798,1.2886;3.0367,.1692,-1.7113;3.2121,-.624,-1.1649;2.0581,.2152,-1.7593;-.8208,-2.3684,.9742;-1.7718,-2.2144,1.1633;-.3998,-1.4935,1.1198;.8467,3.0452,.7956;.5207,2.1893,1.1239;1.7688,2.8431,.5315;.3254,.1618,1.1447;1.2516,.079,1.4744;.3844,.2372,.1636;1.211,-3.7012,-.3807;.9797,-3.6566,-1.3171;.443,-3.3099,.0834;-2.1232,.9219,2.1122;-2.0906,1.4455,2.922;-.1387,3.1035,-.6738;-1.1921,.7114,1.8805;-.6482,3.64,-2.0543; 0.3434701 0.2477167 0.1947583 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.53D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23004655796 -1147.23004656 1 1.143310151174e+03 -5.640055418583e+03 1.884786833874e+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. PT229S Thu Jul 18 12:29:21 2024 -19.13061 -19.12968 -19.12912 -19.12751 -19.12724 -19.12701 -19.12119 -19.11947 -19.11848 -19.11617 -19.11514 -19.11505 -19.11424 -19.11386 -19.11231 -1.03063 -1.02443 -1.02274 -1.01950 -1.01712 -1.01555 -1.01227 -1.00893 -1.00483 -1.00316 -0.99994 -0.99752 -0.99336 -0.99187 -0.98698 -0.54713 -0.54562 -0.54051 -0.53971 -0.53952 -0.53735 -0.53236 -0.52987 -0.52720 -0.52550 -0.52380 -0.52218 -0.52199 -0.52020 -0.51713 -0.44533 -0.44061 -0.43160 -0.42426 -0.42174 -0.41671 -0.40882 -0.39900 -0.39435 -0.39117 -0.38736 -0.38477 -0.37770 -0.37218 -0.36426 -0.33111 -0.33035 -0.32993 -0.32749 -0.32671 -0.32614 -0.32490 -0.32266 -0.31929 -0.31810 -0.31743 -0.31673 -0.31472 -0.31395 -0.31311 -0.00151 0.02571 0.03046 0.04425 0.05471 0.06298 0.07458 0.07803 0.07887 0.09390 0.10090 0.10551 0.10868 0.11382 0.11743 0.12357 0.12894 0.13295 0.13913 0.14095 0.14549 0.15033 0.15193 0.15845 0.16824 0.17087 0.17325 0.17644 0.18078 0.18358 0.18984 0.19079 0.19775 0.19960 0.20537 0.20745 0.21258 0.21735 0.21804 0.22314 0.22811 0.22987 0.23331 0.23760 0.24144 0.24382 0.25064 0.25363 0.25502 0.25875 0.26103 0.26528 0.26663 0.26930 0.27312 0.27609 0.27712 0.28158 0.28476 0.28610 0.28859 0.29077 0.29253 0.29459 0.29535 0.30309 0.30505 0.30638 0.31062 0.32057 0.34224 0.34481 0.35229 0.37110 0.37793 0.38789 0.40603 0.42806 0.43627 0.44466 0.45479 0.46169 0.47069 0.48145 0.48826 0.49706 0.50461 0.51321 0.52364 0.53062 0.53333 0.54020 0.54746 0.55135 0.56013 0.56197 0.56834 0.57477 0.58031 0.58609 0.59841 0.60707 0.61134 0.61791 0.62078 0.62735 0.63294 0.63881 0.64464 0.64994 0.65540 0.67241 0.67834 0.67968 0.69169 0.70394 0.71133 0.71605 0.73863 0.78340 0.93426 0.94461 0.96216 0.96774 0.96952 0.97284 0.98205 0.98576 0.99490 0.99966 1.00529 1.01345 1.01636 1.02531 1.02903 1.03926 1.04229 1.04833 1.05064 1.05244 1.06409 1.06652 1.07046 1.07852 1.08082 1.08218 1.08939 1.09425 1.09535 1.09933 1.10371 1.10769 1.11415 1.12202 1.12547 1.13251 1.13782 1.14073 1.14705 1.15639 1.16499 1.18906 1.19860 1.20798 1.21939 1.25372 1.26384 1.26876 1.27548 1.29034 1.30009 1.30340 1.31050 1.31278 1.31565 1.32356 1.32890 1.33149 1.34097 1.34360 1.34812 1.35997 1.37065 1.38176 1.38944 1.39723 1.41218 1.41562 1.41677 1.41846 1.42926 1.43531 1.44331 1.44684 1.45972 1.47072 1.47516 1.47684 1.49684 1.50161 1.50877 1.51562 1.53639 1.53923 1.55444 1.56053 1.56680 1.58389 1.59302 1.59678 1.60316 1.61420 1.61651 1.62427 1.64456 1.65042 1.65917 1.66473 1.66847 1.67229 1.69068 1.69548 1.70358 1.71784 1.72287 1.74115 1.75561 1.75949 1.76659 1.77291 1.78241 1.78817 1.80423 1.81622 1.83063 1.84208 1.85549 1.87232 1.88304 1.91335 2.03398 2.04283 2.04707 2.05439 2.06155 2.06602 2.16216 2.19016 2.19651 2.20416 2.23169 2.25555 2.26780 2.31225 2.32392 2.33072 2.33896 2.35206 2.35692 2.35868 2.37353 2.37997 2.40156 2.41778 2.42854 2.45214 2.45402 2.46790 2.47497 2.50424 2.54216 2.54652 2.55572 2.57693 2.58172 2.60610 2.66269 2.67810 2.68503 2.70032 2.70157 2.70999 2.71690 2.73211 2.74102 2.74953 2.75640 2.75977 2.77245 2.77745 2.81175 2.81575 2.82658 2.83947 2.86296 2.86947 2.87909 2.89039 2.89528 2.97276 3.07380 3.08026 3.08432 3.08886 3.09065 3.09740 3.10370 3.10678 3.10971 3.11344 3.11963 3.11999 3.12178 3.12602 3.13060 3.13838 3.14361 3.15204 3.15236 3.15682 3.16396 3.16465 3.17653 3.18053 3.18412 3.18683 3.18937 3.19329 3.21154 3.23872 3.29680 3.30985 3.31098 3.31937 3.32298 3.33175 3.33448 3.34558 3.35375 3.35666 3.36082 3.37227 3.37714 3.38982 3.42290 3.68738 3.69121 3.69605 3.70470 3.71076 3.72384 3.72555 3.73336 3.74182 3.75137 3.76130 3.76620 3.80469 3.82154 3.87402 3.90710 3.91665 3.92056 3.92363 3.92731 3.92973 3.93424 3.93874 3.95240 3.95893 3.96452 3.97517 3.98781 4.00214 4.01615 5.00752 5.01464 5.02001 5.02389 5.02923 5.03107 5.03682 5.04124 5.04899 5.05869 5.05920 5.07703 5.08265 5.12631 5.20974 5.37082 5.40249 5.40629 5.40927 5.41836 5.44038 5.44734 5.45513 5.46810 5.48041 5.48809 5.50037 5.52119 5.54227 5.59805 5.64661 5.65960 5.66856 5.66953 5.67450 5.67543 5.70304 5.71326 5.71689 5.73027 5.75795 5.76828 5.78025 5.78956 5.81368 49.89500 49.89603 49.90375 49.91352 49.91910 49.92362 49.92981 49.93463 49.94085 49.94521 49.94952 49.96516 49.97213 49.97897 50.00388 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 -0.780699 0.358376 0.403288 -0.785002 0.351122 -0.863319 0.432757 0.430635 0.413145 -0.773929 0.397404 -0.754851 0.350140 -0.735959 0.359886 0.375204 -0.760648 0.354993 0.391502 -0.746149 0.364418 0.399716 -0.768103 0.365789 0.397711 -0.750377 0.386741 0.387401 -0.850714 0.416365 0.424842 -0.724481 0.335000 0.396973 -0.911627 0.483073 0.455863 -0.693064 0.310605 0.391696 -0.713956 0.349935 0.412659 0.365668 0.349973 -0.00000 2.6969 4.7588 -2.9380 6.2089 -95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707 10.2844 -4.5228 -5.7616 -5.1071 4.7418 1.7707 99.1895 66.6962 10.8885 71.6398 2.0279 -58.6139 -58.2963 45.1674 -62.4927 -16.8190 -3115.1830 -2595.4792 -1154.2840 28.3476 288.0085 14.1592 -97.3165 -27.7254 17.7380 -911.9258 -917.1135 -533.5154 98.1634 -22.7904 -105.4962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2300466 RMSD=1.724e-09 Dipole=1.8035066,-0.6285214,1.5229978 Quadrupole=-5.8556714,7.6595499,-1.8038785,-1.3244482,-2.4111986,4.1188336 PG=C01 [X(H30O15)] 0 1.4968499066 1.0537087927 2.7854133671 0 -0.4316862686 4.9763884964 0.0395785746 0 0.2921947892 2.9414137506 -1.1715021446 0 0.9670736103 -2.845532832 -2.5011050728 0 1.2081596779 -3.5184393344 -3.1493394909 0 1.613159095 0.4069589956 0.0936949759 0 1.3743590428 1.1397556789 -0.5192106509 0 0.6654457047 -2.0606047316 -3.0175149004 0 1.6880467281 0.7805145754 0.994906275 0 -0.5878253382 4.027572656 -0.0378675049 0 -0.5417031088 3.6568177707 0.878410819 0 0.6856633964 2.2385184977 -1.7305589357 0 -0.0744793302 1.6718265886 -1.9640421137 0 -2.9564925524 2.6433988754 -0.7400055787 0 -2.985159192 2.0898669168 0.0651820012 0 -2.1990254353 3.2397828054 -0.5796226241 0 1.6083509986 -3.2918105651 1.5988045174 0 2.1610010743 -3.9955569379 1.9597125256 0 2.1328988626 -2.8681672766 0.8744468806 0 -0.6596951565 2.7925352527 2.3786277614 0 -1.3661300354 2.1498273425 2.1597151423 0 0.1288298794 2.2409455621 2.5567567962 0 -0.540426399 -3.4454665345 -0.2349115473 0 0.1518295934 -3.5708500083 0.4428958229 0 -0.0424560066 -3.3185299434 -1.0693160487 0 2.770108017 -2.0161684548 -0.5115419165 0 2.2058350902 -2.3382597839 -1.2438321442 0 2.4289952914 -1.1156692016 -0.3247313115 0 -1.6493164404 0.5511183719 -2.0637095672 0 -2.1726576052 1.317914051 -1.7443620113 0 -1.4522904651 0.0365702476 -1.2511045448 0 0.1632890561 -1.3313772069 2.9652327121 0 -0.4176726129 -1.1036034465 2.2187694345 0 0.7335957871 -2.0366075566 2.5932066952 0 -0.8829993808 -0.766928686 0.2644276914 0 -0.8225252372 -1.7354665962 0.0863498386 0 0.0351375795 -0.413978894 0.201128202 0 0.1400966691 -0.6037971231 -3.853908336 0 0.8960875014 -0.004771614 -3.8975780671 0 -0.5136200133 -0.1377501906 -3.2936866618 0 -2.5958781301 0.9750795589 1.5058341558 0 -3.2147139602 0.5614072202 2.1197588947 0 1.0978549214 0.1718676614 2.9792391067 0 -2.0525722836 0.248814983 1.1285353926 0 2.230392055 1.1679739881 3.4015712726 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4969,1.0537,2.7854;-.4317,4.9764,.0396;.2922,2.9414,-1.1715;.9671,-2.8455,-2.5011;1.2082,-3.5184,-3.1493;1.6132,.407,.0937;1.3744,1.1398,-.5192;.6654,-2.0606,-3.0175;1.688,.7805,.9949;-.5878,4.0276,-.0379;-.5417,3.6568,.8784;.6857,2.2385,-1.7306;-.0745,1.6718,-1.964;-2.9565,2.6434,-.74;-2.9852,2.0899,.0652;-2.199,3.2398,-.5796;1.6084,-3.2918,1.5988;2.161,-3.9956,1.9597;2.1329,-2.8682,.8744;-.6597,2.7925,2.3786;-1.3661,2.1498,2.1597;.1288,2.2409,2.5568;-.5404,-3.4455,-.2349;.1518,-3.5709,.4429;-.0425,-3.3185,-1.0693;2.7701,-2.0162,-.5115;2.2058,-2.3383,-1.2438;2.429,-1.1157,-.3247;-1.6493,.5511,-2.0637;-2.1727,1.3179,-1.7444;-1.4523,.0366,-1.2511;.1633,-1.3314,2.9652;-.4177,-1.1036,2.2188;.7336,-2.0366,2.5932;-.883,-.7669,.2644;-.8225,-1.7355,.0863;.0351,-.414,.2011;.1401,-.6038,-3.8539;.8961,-.0048,-3.8976;-.5136,-.1378,-3.2937;-2.5959,.9751,1.5058;-3.2147,.5614,2.1198;1.0979,.1719,2.9792;-2.0526,.2488,1.1285;2.2304,1.168,3.4016; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF24/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/ CONF24 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 1464.7655526964 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) -0.0510927424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.162003 0.000000 4.546626 2.476256 0.000000 6.590298 8.342305 5.975957 0.000000 7.497278 9.220650 6.817663 0.964953 0.000000 2.770769 5.006397 3.125561 4.210596 5.107842 0.000000 3.308013 4.277125 2.200576 4.469487 5.352007 0.984718 0.000000 6.638084 7.750406 5.344836 0.986798 1.561153 4.082482 4.121455 0.000000 1.821293 4.797007 3.363215 5.088233 5.990498 0.978434 1.587452 5.021673 0.000000 4.600071 0.964691 1.799807 7.464907 8.357578 4.239161 3.524393 6.893105 4.097512 0.000000 3.816875 1.567485 2.325797 7.481851 8.412438 3.977536 3.458358 7.023131 3.641219 0.989521 0.000000 4.738755 3.446417 0.980522 5.149807 5.952185 2.746409 1.774527 4.487664 3.249417 2.772669 3.213211 0.000000 5.040682 3.881008 1.540916 4.666884 5.476217 2.946574 2.114183 3.948207 3.557571 3.085970 3.498289 0.976458 0.000000 5.898131 3.524945 3.290740 6.973106 7.817766 5.155428 4.589768 6.358705 5.296414 2.831876 3.078554 3.796106 3.278448 0.000000 5.344314 3.853944 3.604937 6.823793 7.705204 4.896685 4.499958 6.329009 4.941421 3.084239 3.014491 4.089220 3.572753 0.977521 0.000000 5.455445 2.553957 2.577891 7.123717 7.992867 4.796978 4.145219 6.499432 4.861735 1.873520 2.246441 3.263221 2.981409 0.977319 1.534955 0.000000 4.505997 8.657716 6.946938 4.173687 4.770365 3.993279 4.917268 4.869840 4.117630 7.815066 7.309250 6.520779 6.337467 7.844395 7.239806 7.867870 0.000000 5.159260 9.534398 7.836996 4.758877 5.219000 4.812930 5.756327 5.545586 4.895446 8.713035 8.187348 7.393133 7.246548 8.806415 8.191739 8.820895 0.964850 0.000000 4.408794 8.295249 6.428478 3.571276 4.179576 3.406781 4.310581 4.237091 3.677674 7.468995 7.051875 5.912595 5.791466 7.673703 7.171578 7.628036 0.989605 1.565119 0.000000 2.799943 3.208170 3.678543 7.631905 8.595098 4.009708 3.907240 7.377487 3.387448 2.714762 1.735384 4.359167 4.522969 3.876002 3.354632 3.364642 6.539986 7.362745 6.488813 0.000000 3.128838 3.654807 3.804426 7.219467 8.181826 4.022710 3.963227 6.975582 3.543980 2.993502 2.142998 4.399086 4.347668 3.343837 2.648003 3.063607 6.226844 7.088470 6.251031 0.979820 0.000000 1.825731 3.759390 3.797007 7.221972 8.178936 3.410779 3.496504 7.061430 2.646392 3.230744 2.295899 4.323326 4.561015 4.533192 3.990952 4.031558 5.806724 6.586361 5.740165 0.978648 1.549468 0.000000 5.789252 8.427029 6.508663 2.787133 3.399525 4.425731 4.977097 3.333894 4.933301 7.475787 7.189015 6.003994 5.421595 6.570143 6.058605 6.896545 2.829023 3.523732 2.951376 6.764427 6.141933 6.369976 0.000000 5.355652 8.576622 6.710854 3.139721 3.744694 4.252104 4.960850 3.810392 4.647478 7.649461 7.273915 6.225564 5.773233 7.048249 6.482830 7.277141 1.880277 2.553014 2.145841 6.700620 6.162615 6.184327 0.976915 0.000000 6.028671 8.377757 6.269715 1.814634 2.435262 4.239449 4.710233 2.424661 4.904877 7.438181 7.259364 5.643420 5.070031 6.644144 6.260778 6.921131 3.137634 3.806390 2.951815 7.043750 6.487040 6.639692 0.979958 1.545379 0.000000 4.681372 7.710452 5.581507 2.810185 3.413865 2.752524 3.450802 3.272840 3.355842 6.930144 6.714375 4.892164 4.878805 7.386320 7.093323 7.233391 2.725895 3.224297 1.747256 6.575733 6.449775 5.874847 3.616498 3.191139 3.149250 0.000000 5.314408 7.880846 5.616245 1.836462 2.453393 3.110702 3.648701 2.365553 3.873862 7.055686 6.927758 4.847136 4.668975 7.191689 6.947535 7.138524 3.057258 3.607124 2.184772 6.903516 6.669782 6.302979 3.128223 2.929722 2.458902 0.978977 0.000000 3.904881 6.740133 4.662924 3.141058 3.904120 1.777376 2.497403 3.354712 2.426100 5.969626 5.748846 4.033129 4.089604 6.580769 6.304012 6.360307 3.018118 3.685683 2.144050 5.667647 5.589179 4.986040 3.775379 3.435498 3.393387 0.980895 1.545728 0.000000 5.802151 5.048709 3.206090 4.309762 5.089702 3.913940 3.445952 3.617868 4.532742 4.161314 4.419078 2.900076 1.935467 2.799739 2.946931 3.119873 6.228524 7.167894 5.884678 5.073230 4.524752 5.231255 4.532861 5.149546 4.306390 5.341488 4.887013 4.736544 0.000000 5.835577 4.426947 3.006562 5.269237 6.065822 4.305891 3.756869 4.592400 4.764182 3.572963 3.874199 3.002949 2.139127 1.838488 2.128502 2.247419 6.835375 7.793185 6.551279 4.632775 4.072393 4.964721 5.256654 5.838437 5.146849 6.088258 5.726197 5.395636 0.981756 0.000000 5.101517 5.206659 3.389348 3.965141 4.829015 3.367886 3.121319 3.464557 3.931887 4.259970 4.297697 3.106332 2.254042 3.052769 2.880681 3.356944 5.344869 6.294702 5.080261 4.625852 4.013349 4.675363 3.740150 4.296082 3.643814 4.752824 4.361393 4.153336 0.981787 1.550508 0.000000 2.738495 6.978636 5.948608 5.728838 6.577461 3.656455 4.440105 6.047909 3.266062 6.188790 5.452883 5.921781 5.776982 6.265834 5.479775 6.248362 2.792603 3.478473 3.257679 4.245947 3.886742 3.595766 3.899425 3.373063 4.502076 4.399137 4.785607 4.000477 5.667415 5.886907 4.717931 0.000000 2.939469 6.458744 5.325412 5.218147 6.106665 3.304848 3.967439 5.432096 3.079252 5.608059 4.947075 5.290021 5.031571 5.407401 4.629058 5.465274 3.045879 3.883306 3.380282 3.906920 3.389376 3.405717 3.394104 3.092792 3.982235 4.295267 4.516279 3.817468 4.753386 4.964890 3.796111 0.972936 0.000000 3.188974 7.553874 6.256881 5.163418 5.949611 3.604471 4.492995 5.611187 3.376643 6.741141 6.081283 6.080621 5.930766 6.828581 6.103101 6.819634 1.824710 2.505251 2.367208 5.030698 4.703509 4.320247 3.406797 2.704845 3.957228 3.713120 4.120843 3.498124 5.836220 6.205935 4.884147 0.980308 1.528437 0.000000 3.915836 5.765408 4.146659 3.923205 4.857732 2.763688 3.056992 3.852587 3.088439 4.813081 4.479173 3.933623 3.401075 4.115652 3.552472 4.300940 3.789778 4.750155 3.725986 4.146021 3.511836 3.914828 2.746136 2.994110 2.999342 3.938010 3.779527 3.382017 2.782932 3.169389 1.807357 2.950876 2.036991 3.106232 0.000000 4.521498 6.723388 4.969708 3.336141 4.215728 3.243856 3.668775 3.457419 3.668598 5.769154 5.457376 4.622591 4.046397 4.940763 4.394384 5.204938 3.258663 4.185562 3.261693 5.077780 4.437326 4.777012 1.762637 2.108346 2.109541 3.652846 3.362099 3.335494 3.245737 3.807558 2.307705 3.069704 2.260613 2.965894 0.986628 0.000000 3.311984 5.412955 3.634398 3.752736 4.715855 1.782031 2.174050 3.669922 2.188380 4.491390 4.166874 3.345197 3.008415 4.379856 3.925547 4.353278 3.565167 4.521019 3.298030 3.937770 3.517487 3.550548 3.116299 3.168265 3.171193 3.248842 3.240786 2.549402 2.983000 3.414490 2.127068 2.915187 2.179792 2.973686 0.985675 1.579585 0.000000 6.976295 6.828224 4.448253 2.745787 3.183130 4.333026 3.960251 1.760066 5.274796 6.044967 6.404103 3.589570 2.965822 5.461642 5.690546 5.564669 6.254060 7.027537 5.608563 7.142776 6.783423 7.013509 4.651380 5.221692 3.893206 4.481425 3.753416 4.237471 2.782201 3.673145 3.117748 6.857886 6.118687 6.631024 4.246649 4.211051 4.060833 0.000000 6.792913 6.486612 4.059087 3.166244 3.605983 4.076024 3.598896 2.248145 5.017995 5.775739 6.187451 3.126116 2.737068 5.641404 5.929170 5.578144 6.443770 7.199599 5.700961 7.045292 6.815477 6.876799 5.226574 5.666617 4.456560 4.361526 3.768683 4.043406 3.186090 3.975303 3.538419 7.028161 6.351622 6.803312 4.590025 4.671254 4.208097 0.965537 0.000000 6.512835 6.105062 3.825475 3.186334 3.796633 4.036614 3.590850 2.272408 4.907400 5.287323 5.639675 3.086795 2.288092 4.497077 4.727873 4.649136 6.195751 7.045174 5.642037 6.386162 5.974895 6.348120 4.505309 5.117719 3.909882 4.695919 4.054575 4.293018 1.810301 2.696622 2.254691 6.407575 5.597254 6.310049 3.632146 3.751369 3.548404 0.978976 1.539365 0.000000 4.288814 4.779551 4.401768 6.583864 7.505535 4.475812 4.459900 6.349197 4.318671 3.966485 3.435843 4.779020 4.345452 2.820838 1.862732 3.104111 5.990871 6.895008 6.126216 2.795303 1.822052 3.182906 5.176515 5.417122 5.620182 6.466156 6.449444 5.742086 3.717172 3.295516 3.128786 3.881055 3.094152 4.619311 2.740372 3.536492 3.248690 6.221354 6.507749 5.348793 0.000000 4.783753 5.618225 5.366120 7.102603 7.998147 5.238048 5.325245 6.951415 5.034914 4.854915 4.274049 5.731544 5.269871 3.546776 2.571025 3.935985 6.195211 7.049103 6.473774 3.401921 2.437609 3.767108 5.362026 5.587579 5.940314 7.027498 7.007436 6.374917 4.466764 4.073035 3.839832 3.963378 3.256609 4.750051 3.262457 3.890109 3.897955 6.949616 7.309418 6.090166 0.964876 0.000000 0.987122 5.836482 5.054515 6.257474 7.154719 2.940607 3.640386 6.413421 2.157859 5.177925 4.387084 5.159762 5.297195 6.031499 5.370424 5.739949 3.763412 4.420084 3.839698 3.212104 3.264225 2.323485 5.108800 4.619084 5.465710 4.446289 5.036138 3.787599 5.755181 5.858505 4.941392 1.770128 2.121783 2.271358 3.489316 3.961640 3.031581 6.943404 6.882044 6.484004 4.057060 4.414601 0.000000 3.998937 5.114983 4.247139 5.645134 6.566947 3.812282 3.905471 5.469074 3.780581 4.217225 3.736278 4.430719 3.937239 3.168998 2.321618 3.447483 5.114640 6.038191 5.224778 3.158061 2.269005 3.281298 4.218209 4.463108 4.647265 5.574787 5.518615 4.904921 3.231784 3.067724 2.463346 3.283368 2.385486 3.889878 1.773786 2.556666 2.378637 5.509945 5.832728 4.698282 0.982342 1.559106 3.654616 0.000000 0.964775 5.735301 5.273964 7.248848 8.119228 3.449952 4.013243 7.353737 2.497258 5.286719 4.499466 5.465438 5.861408 6.799508 6.259661 6.305715 4.850421 5.361513 4.763014 3.469613 3.929531 2.506301 6.495019 5.960758 6.729293 5.073708 5.820142 4.374906 6.730672 6.774213 6.040664 3.272623 3.683929 3.628112 4.824803 5.361060 4.191009 7.755675 7.512209 7.352618 5.188826 5.626735 1.566280 4.935112 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:-.746,2.9125,-1.4282;-4.6484,-.455,-1.705;-2.3365,-1.3407,-1.6575;3.3635,-2.0387,-.0038;4.1662,-2.574,-.022;.2919,.3501,-1.6124;-.3733,-.3548,-1.7862;2.6115,-2.6649,-.1305;-.1518,1.2156,-1.7189;-3.8422,-.4802,-1.176;-3.6272,.4568,-.9417;-1.4591,-1.7584,-1.7883;-1.2167,-2.078,-.898;-3.4356,-1.4831,1.441;-3.0687,-.6533,1.8047;-3.6948,-1.2381,.5311;3.4041,2.1322,.144;4.207,2.6448,-.0091;3.3413,1.4824,-.5998;-3.1205,1.9774,-.2763;-2.7901,1.6881,.5996;-2.3328,2.3411,-.729;2.9582,-.0421,1.8982;3.2467,.7583,1.4179;3.1694,-.7798,1.2886;3.0367,.1692,-1.7113;3.2121,-.624,-1.1649;2.0581,.2152,-1.7593;-.8208,-2.3684,.9742;-1.7718,-2.2144,1.1633;-.3998,-1.4935,1.1198;.8467,3.0452,.7956;.5207,2.1893,1.1239;1.7688,2.8431,.5315;.3254,.1618,1.1447;1.2516,.079,1.4744;.3844,.2372,.1636;1.211,-3.7012,-.3807;.9797,-3.6566,-1.3171;.443,-3.3099,.0834;-2.1232,.9219,2.1122;-2.0906,1.4455,2.922;-.1387,3.1035,-.6738;-1.1921,.7114,1.8805;-.6482,3.64,-2.0543; 0.3434701 0.2477167 0.1947583 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.53D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23004655795 -1147.23004656 1 1.143310151174e+03 -5.640055418583e+03 1.884786833874e+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. PT16781.800S Thu Jul 18 12:48:07 2024 -19.13061 -19.12968 -19.12912 -19.12751 -19.12724 -19.12701 -19.12119 -19.11947 -19.11848 -19.11617 -19.11514 -19.11505 -19.11424 -19.11386 -19.11231 -1.03063 -1.02443 -1.02274 -1.01950 -1.01712 -1.01555 -1.01227 -1.00893 -1.00483 -1.00316 -0.99994 -0.99752 -0.99336 -0.99187 -0.98698 -0.54713 -0.54562 -0.54051 -0.53971 -0.53952 -0.53735 -0.53236 -0.52987 -0.52720 -0.52550 -0.52380 -0.52218 -0.52199 -0.52020 -0.51713 -0.44533 -0.44061 -0.43160 -0.42426 -0.42174 -0.41671 -0.40882 -0.39900 -0.39435 -0.39117 -0.38736 -0.38477 -0.37770 -0.37218 -0.36426 -0.33111 -0.33035 -0.32993 -0.32749 -0.32671 -0.32614 -0.32490 -0.32266 -0.31929 -0.31810 -0.31743 -0.31673 -0.31472 -0.31395 -0.31311 -0.00151 0.02571 0.03046 0.04425 0.05471 0.06298 0.07458 0.07803 0.07887 0.09390 0.10090 0.10551 0.10868 0.11382 0.11743 0.12357 0.12894 0.13295 0.13913 0.14095 0.14549 0.15033 0.15193 0.15845 0.16824 0.17087 0.17325 0.17644 0.18078 0.18358 0.18984 0.19079 0.19775 0.19960 0.20537 0.20745 0.21258 0.21735 0.21804 0.22314 0.22811 0.22987 0.23331 0.23760 0.24144 0.24382 0.25064 0.25363 0.25502 0.25875 0.26103 0.26528 0.26663 0.26930 0.27312 0.27609 0.27712 0.28158 0.28476 0.28610 0.28859 0.29077 0.29253 0.29459 0.29535 0.30309 0.30505 0.30638 0.31062 0.32057 0.34224 0.34481 0.35229 0.37110 0.37793 0.38789 0.40603 0.42806 0.43627 0.44466 0.45479 0.46169 0.47069 0.48145 0.48826 0.49706 0.50461 0.51321 0.52364 0.53062 0.53333 0.54020 0.54746 0.55135 0.56013 0.56197 0.56834 0.57477 0.58031 0.58609 0.59841 0.60707 0.61134 0.61791 0.62078 0.62735 0.63294 0.63881 0.64464 0.64994 0.65540 0.67241 0.67834 0.67968 0.69169 0.70394 0.71133 0.71605 0.73863 0.78340 0.93426 0.94461 0.96216 0.96774 0.96952 0.97284 0.98205 0.98576 0.99490 0.99966 1.00529 1.01345 1.01636 1.02531 1.02903 1.03926 1.04229 1.04833 1.05064 1.05244 1.06409 1.06652 1.07046 1.07852 1.08082 1.08218 1.08939 1.09425 1.09535 1.09933 1.10371 1.10769 1.11415 1.12202 1.12547 1.13251 1.13782 1.14073 1.14705 1.15639 1.16499 1.18906 1.19860 1.20798 1.21939 1.25372 1.26384 1.26876 1.27548 1.29034 1.30009 1.30340 1.31050 1.31278 1.31565 1.32356 1.32890 1.33149 1.34097 1.34360 1.34812 1.35997 1.37065 1.38176 1.38944 1.39723 1.41218 1.41562 1.41677 1.41846 1.42926 1.43531 1.44331 1.44684 1.45972 1.47072 1.47516 1.47684 1.49684 1.50161 1.50877 1.51562 1.53639 1.53923 1.55444 1.56053 1.56680 1.58389 1.59302 1.59678 1.60316 1.61420 1.61651 1.62427 1.64456 1.65042 1.65917 1.66473 1.66847 1.67229 1.69068 1.69548 1.70358 1.71784 1.72287 1.74115 1.75561 1.75949 1.76659 1.77291 1.78241 1.78817 1.80423 1.81622 1.83063 1.84208 1.85549 1.87232 1.88304 1.91335 2.03398 2.04283 2.04707 2.05439 2.06155 2.06602 2.16216 2.19016 2.19651 2.20416 2.23169 2.25555 2.26780 2.31225 2.32392 2.33072 2.33896 2.35206 2.35692 2.35868 2.37353 2.37997 2.40156 2.41778 2.42854 2.45214 2.45402 2.46790 2.47497 2.50424 2.54216 2.54652 2.55572 2.57693 2.58172 2.60610 2.66269 2.67810 2.68503 2.70032 2.70157 2.70999 2.71690 2.73211 2.74102 2.74953 2.75640 2.75977 2.77245 2.77745 2.81175 2.81575 2.82658 2.83947 2.86296 2.86947 2.87909 2.89039 2.89528 2.97276 3.07380 3.08026 3.08432 3.08886 3.09065 3.09740 3.10370 3.10678 3.10971 3.11344 3.11963 3.11999 3.12178 3.12602 3.13060 3.13838 3.14361 3.15204 3.15236 3.15682 3.16396 3.16465 3.17653 3.18053 3.18412 3.18683 3.18937 3.19329 3.21154 3.23872 3.29680 3.30985 3.31098 3.31937 3.32298 3.33175 3.33448 3.34558 3.35375 3.35666 3.36082 3.37227 3.37714 3.38982 3.42290 3.68738 3.69121 3.69605 3.70470 3.71076 3.72384 3.72555 3.73336 3.74182 3.75137 3.76130 3.76620 3.80469 3.82154 3.87402 3.90710 3.91665 3.92056 3.92363 3.92731 3.92973 3.93424 3.93874 3.95240 3.95893 3.96452 3.97517 3.98781 4.00214 4.01615 5.00752 5.01464 5.02001 5.02389 5.02923 5.03107 5.03682 5.04124 5.04899 5.05869 5.05920 5.07703 5.08265 5.12631 5.20974 5.37082 5.40249 5.40629 5.40927 5.41836 5.44038 5.44734 5.45513 5.46810 5.48041 5.48809 5.50037 5.52119 5.54227 5.59805 5.64661 5.65960 5.66856 5.66953 5.67450 5.67543 5.70304 5.71326 5.71689 5.73027 5.75795 5.76828 5.78025 5.78956 5.81368 49.89500 49.89603 49.90375 49.91352 49.91910 49.92362 49.92981 49.93463 49.94085 49.94521 49.94952 49.96516 49.97213 49.97897 50.00388 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 -0.780699 0.358376 0.403288 -0.785002 0.351122 -0.863319 0.432757 0.430635 0.413145 -0.773929 0.397404 -0.754851 0.350140 -0.735959 0.359886 0.375204 -0.760648 0.354993 0.391502 -0.746149 0.364418 0.399716 -0.768103 0.365789 0.397711 -0.750377 0.386741 0.387401 -0.850714 0.416365 0.424842 -0.724481 0.335000 0.396973 -0.911627 0.483073 0.455863 -0.693064 0.310605 0.391696 -0.713956 0.349935 0.412659 0.365668 0.349973 -0.00000 2.6969 4.7588 -2.9380 6.2089 -95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707 10.2844 -4.5228 -5.7616 -5.1071 4.7418 1.7707 99.1895 66.6962 10.8885 71.6398 2.0279 -58.6139 -58.2963 45.1674 -62.4927 -16.8190 -3115.1830 -2595.4792 -1154.2840 28.3476 288.0085 14.1592 -97.3165 -27.7254 17.7380 -911.9258 -917.1135 -533.5154 98.1634 -22.7904 -105.4962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2300466 RMSD=1.723e-09 Dipole=1.8035066,-0.6285214,1.5229978 Quadrupole=-5.8556714,7.6595499,-1.8038785,-1.3244482,-2.4111986,4.1188336 PG=C01 [X(H30O15)] 0 1.4968499066 1.0537087927 2.7854133671 0 -0.4316862686 4.9763884964 0.0395785746 0 0.2921947892 2.9414137506 -1.1715021446 0 0.9670736103 -2.845532832 -2.5011050728 0 1.2081596779 -3.5184393344 -3.1493394909 0 1.613159095 0.4069589956 0.0936949759 0 1.3743590428 1.1397556789 -0.5192106509 0 0.6654457047 -2.0606047316 -3.0175149004 0 1.6880467281 0.7805145754 0.994906275 0 -0.5878253382 4.027572656 -0.0378675049 0 -0.5417031088 3.6568177707 0.878410819 0 0.6856633964 2.2385184977 -1.7305589357 0 -0.0744793302 1.6718265886 -1.9640421137 0 -2.9564925524 2.6433988754 -0.7400055787 0 -2.985159192 2.0898669168 0.0651820012 0 -2.1990254353 3.2397828054 -0.5796226241 0 1.6083509986 -3.2918105651 1.5988045174 0 2.1610010743 -3.9955569379 1.9597125256 0 2.1328988626 -2.8681672766 0.8744468806 0 -0.6596951565 2.7925352527 2.3786277614 0 -1.3661300354 2.1498273425 2.1597151423 0 0.1288298794 2.2409455621 2.5567567962 0 -0.540426399 -3.4454665345 -0.2349115473 0 0.1518295934 -3.5708500083 0.4428958229 0 -0.0424560066 -3.3185299434 -1.0693160487 0 2.770108017 -2.0161684548 -0.5115419165 0 2.2058350902 -2.3382597839 -1.2438321442 0 2.4289952914 -1.1156692016 -0.3247313115 0 -1.6493164404 0.5511183719 -2.0637095672 0 -2.1726576052 1.317914051 -1.7443620113 0 -1.4522904651 0.0365702476 -1.2511045448 0 0.1632890561 -1.3313772069 2.9652327121 0 -0.4176726129 -1.1036034465 2.2187694345 0 0.7335957871 -2.0366075566 2.5932066952 0 -0.8829993808 -0.766928686 0.2644276914 0 -0.8225252372 -1.7354665962 0.0863498386 0 0.0351375795 -0.413978894 0.201128202 0 0.1400966691 -0.6037971231 -3.853908336 0 0.8960875014 -0.004771614 -3.8975780671 0 -0.5136200133 -0.1377501906 -3.2936866618 0 -2.5958781301 0.9750795589 1.5058341558 0 -3.2147139602 0.5614072202 2.1197588947 0 1.0978549214 0.1718676614 2.9792391067 0 -2.0525722836 0.248814983 1.1285353926 0 2.230392055 1.1679739881 3.4015712726 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4969,1.0537,2.7854;-.4317,4.9764,.0396;.2922,2.9414,-1.1715;.9671,-2.8455,-2.5011;1.2082,-3.5184,-3.1493;1.6132,.407,.0937;1.3744,1.1398,-.5192;.6654,-2.0606,-3.0175;1.688,.7805,.9949;-.5878,4.0276,-.0379;-.5417,3.6568,.8784;.6857,2.2385,-1.7306;-.0745,1.6718,-1.964;-2.9565,2.6434,-.74;-2.9852,2.0899,.0652;-2.199,3.2398,-.5796;1.6084,-3.2918,1.5988;2.161,-3.9956,1.9597;2.1329,-2.8682,.8744;-.6597,2.7925,2.3786;-1.3661,2.1498,2.1597;.1288,2.2409,2.5568;-.5404,-3.4455,-.2349;.1518,-3.5709,.4429;-.0425,-3.3185,-1.0693;2.7701,-2.0162,-.5115;2.2058,-2.3383,-1.2438;2.429,-1.1157,-.3247;-1.6493,.5511,-2.0637;-2.1727,1.3179,-1.7444;-1.4523,.0366,-1.2511;.1633,-1.3314,2.9652;-.4177,-1.1036,2.2188;.7336,-2.0366,2.5932;-.883,-.7669,.2644;-.8225,-1.7355,.0863;.0351,-.414,.2011;.1401,-.6038,-3.8539;.8961,-.0048,-3.8976;-.5136,-.1378,-3.2937;-2.5959,.9751,1.5058;-3.2147,.5614,2.1198;1.0979,.1719,2.9792;-2.0526,.2488,1.1285;2.2304,1.168,3.4016; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF24/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/ CONF24 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 1464.7655526964 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) -0.0510927424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.162003 0.000000 4.546626 2.476256 0.000000 6.590298 8.342305 5.975957 0.000000 7.497278 9.220650 6.817663 0.964953 0.000000 2.770769 5.006397 3.125561 4.210596 5.107842 0.000000 3.308013 4.277125 2.200576 4.469487 5.352007 0.984718 0.000000 6.638084 7.750406 5.344836 0.986798 1.561153 4.082482 4.121455 0.000000 1.821293 4.797007 3.363215 5.088233 5.990498 0.978434 1.587452 5.021673 0.000000 4.600071 0.964691 1.799807 7.464907 8.357578 4.239161 3.524393 6.893105 4.097512 0.000000 3.816875 1.567485 2.325797 7.481851 8.412438 3.977536 3.458358 7.023131 3.641219 0.989521 0.000000 4.738755 3.446417 0.980522 5.149807 5.952185 2.746409 1.774527 4.487664 3.249417 2.772669 3.213211 0.000000 5.040682 3.881008 1.540916 4.666884 5.476217 2.946574 2.114183 3.948207 3.557571 3.085970 3.498289 0.976458 0.000000 5.898131 3.524945 3.290740 6.973106 7.817766 5.155428 4.589768 6.358705 5.296414 2.831876 3.078554 3.796106 3.278448 0.000000 5.344314 3.853944 3.604937 6.823793 7.705204 4.896685 4.499958 6.329009 4.941421 3.084239 3.014491 4.089220 3.572753 0.977521 0.000000 5.455445 2.553957 2.577891 7.123717 7.992867 4.796978 4.145219 6.499432 4.861735 1.873520 2.246441 3.263221 2.981409 0.977319 1.534955 0.000000 4.505997 8.657716 6.946938 4.173687 4.770365 3.993279 4.917268 4.869840 4.117630 7.815066 7.309250 6.520779 6.337467 7.844395 7.239806 7.867870 0.000000 5.159260 9.534398 7.836996 4.758877 5.219000 4.812930 5.756327 5.545586 4.895446 8.713035 8.187348 7.393133 7.246548 8.806415 8.191739 8.820895 0.964850 0.000000 4.408794 8.295249 6.428478 3.571276 4.179576 3.406781 4.310581 4.237091 3.677674 7.468995 7.051875 5.912595 5.791466 7.673703 7.171578 7.628036 0.989605 1.565119 0.000000 2.799943 3.208170 3.678543 7.631905 8.595098 4.009708 3.907240 7.377487 3.387448 2.714762 1.735384 4.359167 4.522969 3.876002 3.354632 3.364642 6.539986 7.362745 6.488813 0.000000 3.128838 3.654807 3.804426 7.219467 8.181826 4.022710 3.963227 6.975582 3.543980 2.993502 2.142998 4.399086 4.347668 3.343837 2.648003 3.063607 6.226844 7.088470 6.251031 0.979820 0.000000 1.825731 3.759390 3.797007 7.221972 8.178936 3.410779 3.496504 7.061430 2.646392 3.230744 2.295899 4.323326 4.561015 4.533192 3.990952 4.031558 5.806724 6.586361 5.740165 0.978648 1.549468 0.000000 5.789252 8.427029 6.508663 2.787133 3.399525 4.425731 4.977097 3.333894 4.933301 7.475787 7.189015 6.003994 5.421595 6.570143 6.058605 6.896545 2.829023 3.523732 2.951376 6.764427 6.141933 6.369976 0.000000 5.355652 8.576622 6.710854 3.139721 3.744694 4.252104 4.960850 3.810392 4.647478 7.649461 7.273915 6.225564 5.773233 7.048249 6.482830 7.277141 1.880277 2.553014 2.145841 6.700620 6.162615 6.184327 0.976915 0.000000 6.028671 8.377757 6.269715 1.814634 2.435262 4.239449 4.710233 2.424661 4.904877 7.438181 7.259364 5.643420 5.070031 6.644144 6.260778 6.921131 3.137634 3.806390 2.951815 7.043750 6.487040 6.639692 0.979958 1.545379 0.000000 4.681372 7.710452 5.581507 2.810185 3.413865 2.752524 3.450802 3.272840 3.355842 6.930144 6.714375 4.892164 4.878805 7.386320 7.093323 7.233391 2.725895 3.224297 1.747256 6.575733 6.449775 5.874847 3.616498 3.191139 3.149250 0.000000 5.314408 7.880846 5.616245 1.836462 2.453393 3.110702 3.648701 2.365553 3.873862 7.055686 6.927758 4.847136 4.668975 7.191689 6.947535 7.138524 3.057258 3.607124 2.184772 6.903516 6.669782 6.302979 3.128223 2.929722 2.458902 0.978977 0.000000 3.904881 6.740133 4.662924 3.141058 3.904120 1.777376 2.497403 3.354712 2.426100 5.969626 5.748846 4.033129 4.089604 6.580769 6.304012 6.360307 3.018118 3.685683 2.144050 5.667647 5.589179 4.986040 3.775379 3.435498 3.393387 0.980895 1.545728 0.000000 5.802151 5.048709 3.206090 4.309762 5.089702 3.913940 3.445952 3.617868 4.532742 4.161314 4.419078 2.900076 1.935467 2.799739 2.946931 3.119873 6.228524 7.167894 5.884678 5.073230 4.524752 5.231255 4.532861 5.149546 4.306390 5.341488 4.887013 4.736544 0.000000 5.835577 4.426947 3.006562 5.269237 6.065822 4.305891 3.756869 4.592400 4.764182 3.572963 3.874199 3.002949 2.139127 1.838488 2.128502 2.247419 6.835375 7.793185 6.551279 4.632775 4.072393 4.964721 5.256654 5.838437 5.146849 6.088258 5.726197 5.395636 0.981756 0.000000 5.101517 5.206659 3.389348 3.965141 4.829015 3.367886 3.121319 3.464557 3.931887 4.259970 4.297697 3.106332 2.254042 3.052769 2.880681 3.356944 5.344869 6.294702 5.080261 4.625852 4.013349 4.675363 3.740150 4.296082 3.643814 4.752824 4.361393 4.153336 0.981787 1.550508 0.000000 2.738495 6.978636 5.948608 5.728838 6.577461 3.656455 4.440105 6.047909 3.266062 6.188790 5.452883 5.921781 5.776982 6.265834 5.479775 6.248362 2.792603 3.478473 3.257679 4.245947 3.886742 3.595766 3.899425 3.373063 4.502076 4.399137 4.785607 4.000477 5.667415 5.886907 4.717931 0.000000 2.939469 6.458744 5.325412 5.218147 6.106665 3.304848 3.967439 5.432096 3.079252 5.608059 4.947075 5.290021 5.031571 5.407401 4.629058 5.465274 3.045879 3.883306 3.380282 3.906920 3.389376 3.405717 3.394104 3.092792 3.982235 4.295267 4.516279 3.817468 4.753386 4.964890 3.796111 0.972936 0.000000 3.188974 7.553874 6.256881 5.163418 5.949611 3.604471 4.492995 5.611187 3.376643 6.741141 6.081283 6.080621 5.930766 6.828581 6.103101 6.819634 1.824710 2.505251 2.367208 5.030698 4.703509 4.320247 3.406797 2.704845 3.957228 3.713120 4.120843 3.498124 5.836220 6.205935 4.884147 0.980308 1.528437 0.000000 3.915836 5.765408 4.146659 3.923205 4.857732 2.763688 3.056992 3.852587 3.088439 4.813081 4.479173 3.933623 3.401075 4.115652 3.552472 4.300940 3.789778 4.750155 3.725986 4.146021 3.511836 3.914828 2.746136 2.994110 2.999342 3.938010 3.779527 3.382017 2.782932 3.169389 1.807357 2.950876 2.036991 3.106232 0.000000 4.521498 6.723388 4.969708 3.336141 4.215728 3.243856 3.668775 3.457419 3.668598 5.769154 5.457376 4.622591 4.046397 4.940763 4.394384 5.204938 3.258663 4.185562 3.261693 5.077780 4.437326 4.777012 1.762637 2.108346 2.109541 3.652846 3.362099 3.335494 3.245737 3.807558 2.307705 3.069704 2.260613 2.965894 0.986628 0.000000 3.311984 5.412955 3.634398 3.752736 4.715855 1.782031 2.174050 3.669922 2.188380 4.491390 4.166874 3.345197 3.008415 4.379856 3.925547 4.353278 3.565167 4.521019 3.298030 3.937770 3.517487 3.550548 3.116299 3.168265 3.171193 3.248842 3.240786 2.549402 2.983000 3.414490 2.127068 2.915187 2.179792 2.973686 0.985675 1.579585 0.000000 6.976295 6.828224 4.448253 2.745787 3.183130 4.333026 3.960251 1.760066 5.274796 6.044967 6.404103 3.589570 2.965822 5.461642 5.690546 5.564669 6.254060 7.027537 5.608563 7.142776 6.783423 7.013509 4.651380 5.221692 3.893206 4.481425 3.753416 4.237471 2.782201 3.673145 3.117748 6.857886 6.118687 6.631024 4.246649 4.211051 4.060833 0.000000 6.792913 6.486612 4.059087 3.166244 3.605983 4.076024 3.598896 2.248145 5.017995 5.775739 6.187451 3.126116 2.737068 5.641404 5.929170 5.578144 6.443770 7.199599 5.700961 7.045292 6.815477 6.876799 5.226574 5.666617 4.456560 4.361526 3.768683 4.043406 3.186090 3.975303 3.538419 7.028161 6.351622 6.803312 4.590025 4.671254 4.208097 0.965537 0.000000 6.512835 6.105062 3.825475 3.186334 3.796633 4.036614 3.590850 2.272408 4.907400 5.287323 5.639675 3.086795 2.288092 4.497077 4.727873 4.649136 6.195751 7.045174 5.642037 6.386162 5.974895 6.348120 4.505309 5.117719 3.909882 4.695919 4.054575 4.293018 1.810301 2.696622 2.254691 6.407575 5.597254 6.310049 3.632146 3.751369 3.548404 0.978976 1.539365 0.000000 4.288814 4.779551 4.401768 6.583864 7.505535 4.475812 4.459900 6.349197 4.318671 3.966485 3.435843 4.779020 4.345452 2.820838 1.862732 3.104111 5.990871 6.895008 6.126216 2.795303 1.822052 3.182906 5.176515 5.417122 5.620182 6.466156 6.449444 5.742086 3.717172 3.295516 3.128786 3.881055 3.094152 4.619311 2.740372 3.536492 3.248690 6.221354 6.507749 5.348793 0.000000 4.783753 5.618225 5.366120 7.102603 7.998147 5.238048 5.325245 6.951415 5.034914 4.854915 4.274049 5.731544 5.269871 3.546776 2.571025 3.935985 6.195211 7.049103 6.473774 3.401921 2.437609 3.767108 5.362026 5.587579 5.940314 7.027498 7.007436 6.374917 4.466764 4.073035 3.839832 3.963378 3.256609 4.750051 3.262457 3.890109 3.897955 6.949616 7.309418 6.090166 0.964876 0.000000 0.987122 5.836482 5.054515 6.257474 7.154719 2.940607 3.640386 6.413421 2.157859 5.177925 4.387084 5.159762 5.297195 6.031499 5.370424 5.739949 3.763412 4.420084 3.839698 3.212104 3.264225 2.323485 5.108800 4.619084 5.465710 4.446289 5.036138 3.787599 5.755181 5.858505 4.941392 1.770128 2.121783 2.271358 3.489316 3.961640 3.031581 6.943404 6.882044 6.484004 4.057060 4.414601 0.000000 3.998937 5.114983 4.247139 5.645134 6.566947 3.812282 3.905471 5.469074 3.780581 4.217225 3.736278 4.430719 3.937239 3.168998 2.321618 3.447483 5.114640 6.038191 5.224778 3.158061 2.269005 3.281298 4.218209 4.463108 4.647265 5.574787 5.518615 4.904921 3.231784 3.067724 2.463346 3.283368 2.385486 3.889878 1.773786 2.556666 2.378637 5.509945 5.832728 4.698282 0.982342 1.559106 3.654616 0.000000 0.964775 5.735301 5.273964 7.248848 8.119228 3.449952 4.013243 7.353737 2.497258 5.286719 4.499466 5.465438 5.861408 6.799508 6.259661 6.305715 4.850421 5.361513 4.763014 3.469613 3.929531 2.506301 6.495019 5.960758 6.729293 5.073708 5.820142 4.374906 6.730672 6.774213 6.040664 3.272623 3.683929 3.628112 4.824803 5.361060 4.191009 7.755675 7.512209 7.352618 5.188826 5.626735 1.566280 4.935112 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:-.746,2.9125,-1.4282;-4.6484,-.455,-1.705;-2.3365,-1.3407,-1.6575;3.3635,-2.0387,-.0038;4.1662,-2.574,-.022;.2919,.3501,-1.6124;-.3733,-.3548,-1.7862;2.6115,-2.6649,-.1305;-.1518,1.2156,-1.7189;-3.8422,-.4802,-1.176;-3.6272,.4568,-.9417;-1.4591,-1.7584,-1.7883;-1.2167,-2.078,-.898;-3.4356,-1.4831,1.441;-3.0687,-.6533,1.8047;-3.6948,-1.2381,.5311;3.4041,2.1322,.144;4.207,2.6448,-.0091;3.3413,1.4824,-.5998;-3.1205,1.9774,-.2763;-2.7901,1.6881,.5996;-2.3328,2.3411,-.729;2.9582,-.0421,1.8982;3.2467,.7583,1.4179;3.1694,-.7798,1.2886;3.0367,.1692,-1.7113;3.2121,-.624,-1.1649;2.0581,.2152,-1.7593;-.8208,-2.3684,.9742;-1.7718,-2.2144,1.1633;-.3998,-1.4935,1.1198;.8467,3.0452,.7956;.5207,2.1893,1.1239;1.7688,2.8431,.5315;.3254,.1618,1.1447;1.2516,.079,1.4744;.3844,.2372,.1636;1.211,-3.7012,-.3807;.9797,-3.6566,-1.3171;.443,-3.3099,.0834;-2.1232,.9219,2.1122;-2.0906,1.4455,2.922;-.1387,3.1035,-.6738;-1.1921,.7114,1.8805;-.6482,3.64,-2.0543; 0.3434701 0.2477167 0.1947583 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 3.75D-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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24176275042 -1147.26981364809 -0.028050897670 -1147.26992462494 -0.000110976850 -1147.26994392010 -0.000019295157 -1147.26995405894 -0.000010138842 -1147.26995414611 -0.000000087176 -1147.26995417364 -0.000000027530 -1147.26995417406 -0.000000000415 -1147.26995417 8 1.143205892196e+03 -5.640449148977e+03 1.885244915629e+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. PT3878.400S Thu Jul 18 12:52:17 2024 -19.13045 -19.12938 -19.12885 -19.12733 -19.12687 -19.12671 -19.12065 -19.11935 -19.11811 -19.11587 -19.11504 -19.11482 -19.11424 -19.11382 -19.11227 -1.02967 -1.02357 -1.02181 -1.01858 -1.01620 -1.01457 -1.01131 -1.00792 -1.00379 -1.00211 -0.99883 -0.99648 -0.99236 -0.99084 -0.98586 -0.54610 -0.54463 -0.53942 -0.53868 -0.53842 -0.53641 -0.53126 -0.52876 -0.52623 -0.52450 -0.52272 -0.52110 -0.52093 -0.51919 -0.51599 -0.44531 -0.44065 -0.43154 -0.42418 -0.42167 -0.41673 -0.40898 -0.39912 -0.39444 -0.39122 -0.38743 -0.38472 -0.37777 -0.37233 -0.36443 -0.33134 -0.33060 -0.33018 -0.32772 -0.32692 -0.32638 -0.32506 -0.32277 -0.31950 -0.31830 -0.31761 -0.31695 -0.31496 -0.31415 -0.31328 -0.00238 0.02440 0.02910 0.04244 0.05295 0.06144 0.07297 0.07680 0.07763 0.09269 0.09980 0.10429 0.10701 0.11275 0.11656 0.12194 0.12731 0.13194 0.13732 0.13967 0.14378 0.14822 0.15032 0.15667 0.16565 0.16865 0.17118 0.17427 0.17841 0.18117 0.18638 0.18798 0.19502 0.19602 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0.88552 0.89019 0.89416 0.89972 0.90459 0.90967 0.91543 0.92151 0.92567 0.93000 0.93551 0.94066 0.94704 0.95242 0.95732 0.96260 0.96640 0.97198 0.97477 0.97902 0.98484 0.99121 0.99467 0.99939 1.00109 1.00829 1.01025 1.01609 1.01900 1.02570 1.02671 1.02848 1.03397 1.04338 1.04494 1.04886 1.05660 1.05968 1.06078 1.06299 1.06907 1.07546 1.07631 1.08004 1.08958 1.09461 1.09759 1.10195 1.11168 1.11484 1.11789 1.12728 1.12895 1.13031 1.13861 1.13955 1.14128 1.15158 1.15849 1.16168 1.17188 1.17705 1.18805 1.19285 1.19495 1.20161 1.20511 1.21097 1.21625 1.22012 1.22585 1.23511 1.23997 1.24492 1.25587 1.25856 1.26041 1.26354 1.27498 1.28385 1.28438 1.29863 1.30190 1.30461 1.30907 1.32000 1.33020 1.33650 1.33881 1.34375 1.35541 1.36699 1.37255 1.38351 1.39671 1.39979 1.40236 1.41248 1.41955 1.42688 1.42906 1.44293 1.44463 1.44684 1.45834 1.46657 1.48046 1.48231 1.49142 1.49590 1.50170 1.51122 1.51905 1.52620 1.53309 1.54100 1.54232 1.54959 1.55277 1.55987 1.56545 1.57338 1.58241 1.58883 1.59842 1.60745 1.61053 1.61960 1.62056 1.64174 1.65869 1.66924 1.67472 1.68532 1.69819 1.70286 1.71965 1.73044 1.74475 1.75508 1.77272 1.78680 1.80876 1.81477 1.82678 1.83897 1.85444 1.87721 1.88153 1.89424 1.89899 1.92465 1.94695 1.97381 2.00248 2.01098 2.01320 2.04483 2.05102 2.05998 2.07029 2.09261 2.10230 2.11722 2.12278 2.15293 2.15547 2.17638 2.19638 2.21735 2.21947 2.22741 2.23406 2.25451 2.27221 2.28145 2.29020 2.30453 2.31990 2.33021 2.33868 2.35827 2.37104 2.38090 2.40234 2.44911 2.70420 2.71725 2.73303 2.74000 2.74812 2.74940 2.75639 2.76304 2.76880 2.77957 2.78579 2.80419 2.80969 2.81692 2.83353 2.85666 2.87385 2.88435 2.89681 2.89885 2.94301 2.94912 2.95720 2.98797 2.99707 3.02824 3.04993 3.05608 3.08863 3.12016 3.14530 3.15359 3.15661 3.17139 3.17720 3.18661 3.18897 3.19648 3.20676 3.20767 3.21987 3.22816 3.24704 3.25497 3.26169 3.26655 3.27319 3.28358 3.30275 3.31135 3.32637 3.33215 3.33503 3.34233 3.34583 3.35398 3.35607 3.36828 3.37336 3.37986 3.38775 3.39617 3.40474 3.40902 3.41030 3.41975 3.42574 3.43103 3.43380 3.43803 3.44653 3.44917 3.45496 3.45945 3.46638 3.47564 3.48417 3.49078 3.49126 3.50138 3.50811 3.51220 3.51582 3.52223 3.52251 3.52802 3.53660 3.54078 3.54483 3.55339 3.55639 3.56736 3.57717 3.58037 3.58767 3.59989 3.60447 3.61762 3.62501 3.62820 3.64748 3.66399 3.67055 3.68724 3.80003 3.80567 3.82537 3.82948 3.83108 3.83513 3.85023 3.93681 3.94666 3.95474 3.95874 4.00111 4.00552 4.01308 4.02532 4.03327 4.03987 4.04300 4.05062 4.05654 4.06258 4.10794 4.11833 4.12056 4.13365 4.14357 4.15148 4.15525 4.16470 4.17117 4.17315 4.18482 4.19335 4.20399 4.20967 4.21681 4.22706 4.23492 4.23799 4.24382 4.25612 4.26847 4.28423 4.29495 4.30657 4.32442 4.35041 4.35164 4.35988 4.36620 4.37039 4.38330 4.38974 4.39986 4.40452 4.41779 4.42740 4.43864 4.46263 4.47179 4.52623 4.63997 4.64230 4.65140 4.65437 4.65571 4.66917 4.72584 4.73286 4.73374 4.74643 4.76916 4.78400 4.79434 4.80874 4.82011 4.83942 4.85564 4.86103 4.86798 4.87324 4.87846 4.88875 4.90449 4.90954 4.91896 4.93061 4.94744 4.95962 4.98450 4.99831 5.02847 5.03128 5.03376 5.04738 5.06898 5.07225 5.07450 5.11752 5.15378 5.15676 5.16711 5.17434 5.18206 5.18676 5.19658 5.20146 5.20328 5.20962 5.21897 5.22060 5.23166 5.23971 5.25258 5.26121 5.27235 5.27521 5.28212 5.28288 5.28786 5.28978 5.29199 5.30352 5.30703 5.31482 5.32170 5.33359 5.34057 5.34630 5.34844 5.35808 5.36589 5.37080 5.37776 5.37920 5.38644 5.39243 5.39554 5.40255 5.40500 5.41424 5.41492 5.42140 5.42485 5.42819 5.43087 5.43881 5.44629 5.44923 5.45394 5.46152 5.46652 5.47637 5.48659 5.49596 5.49756 5.51106 5.52146 5.53952 5.54341 5.55226 5.55786 5.56091 5.56611 5.57218 5.57589 5.57642 5.58085 5.58666 5.58748 5.58912 5.59778 5.60246 5.60903 5.61249 5.61620 5.61762 5.62503 5.63289 5.64255 5.64598 5.65675 5.66703 5.68390 5.69259 5.70820 5.71293 5.71838 5.73638 5.74607 5.75633 5.76299 5.76912 5.78314 5.79085 5.80108 5.81140 5.81762 5.82513 5.85085 5.86739 5.87655 5.90166 5.90430 5.93201 5.95070 5.96077 5.96919 5.98573 5.99505 6.03100 6.94848 6.95376 6.96170 6.96222 6.97792 6.98394 6.99553 7.00453 7.00539 7.00768 7.01476 7.01809 7.02306 7.02767 7.03236 7.04124 7.04771 7.05358 7.06817 7.07316 7.07810 7.08323 7.10360 7.10579 7.11496 7.12675 7.14903 7.15676 7.16196 7.20559 14.36745 14.37115 14.37543 14.37726 14.37916 14.38136 14.38446 14.38592 14.39010 14.39206 14.39341 14.39718 14.39776 14.40189 14.40375 14.40809 14.41154 14.41160 14.41378 14.41578 14.41792 14.42038 14.43267 14.43453 14.43549 14.43945 14.44785 14.45231 14.45758 14.46239 14.46518 14.46810 14.47183 14.47664 14.48209 14.48780 14.49410 14.50717 14.50892 14.51220 14.52575 14.54170 14.55086 14.59931 14.64113 14.66440 14.66884 14.67669 14.67839 14.68173 14.68534 14.69499 14.69713 14.70227 14.70622 14.70888 14.71940 14.74024 14.74865 14.82373 15.05889 15.06127 15.06323 15.06547 15.07164 15.07333 15.07610 15.08144 15.08611 15.08750 15.08819 15.09101 15.09450 15.09501 15.13070 50.01355 50.02587 50.03421 50.03779 50.04649 50.05422 50.05838 50.06458 50.06838 50.07312 50.09633 50.10578 50.10774 50.11736 50.16921 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 -0.761585 0.319297 0.433634 -0.770002 0.303189 -0.874853 0.448001 0.481853 0.396703 -0.768906 0.462302 -0.859617 0.411434 -0.780228 0.377073 0.384673 -0.750744 0.313465 0.447350 -0.855151 0.418664 0.427253 -0.852983 0.382254 0.431686 -0.861207 0.423369 0.436101 -0.871989 0.408385 0.459766 -0.798305 0.362341 0.418309 -1.001978 0.522764 0.562672 -0.718476 0.293437 0.419018 -0.727294 0.315291 0.453892 0.431814 0.307330 -0.00000 2.6099 4.5738 -2.8008 5.9645 -94.1168 -108.1944 -109.6953 -4.9804 4.6697 1.6092 9.8854 -4.1922 -5.6931 -4.9804 4.6697 1.6092 95.5849 64.1294 10.9158 70.2971 1.4816 -57.2471 -57.0567 43.9487 -60.2911 -15.9842 -3094.5088 -2561.5630 -1141.3316 29.4774 280.1197 12.1780 -97.0859 -26.9527 17.9857 -899.9626 -903.5833 -528.0659 93.9278 -21.9471 -101.6729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2699542 RMSD=7.049e-09 Dipole=1.7280892,-0.6142314,1.4639036 Quadrupole=-5.7627633,7.3931328,-1.6303695,-1.2543027,-2.2283162,4.0269953 PG=C01 [X(H30O15)] 0 1.4968499066 1.0537087927 2.7854133671 0 -0.4316862686 4.9763884964 0.0395785746 0 0.2921947892 2.9414137506 -1.1715021446 0 0.9670736103 -2.845532832 -2.5011050728 0 1.2081596779 -3.5184393344 -3.1493394909 0 1.613159095 0.4069589956 0.0936949759 0 1.3743590428 1.1397556789 -0.5192106509 0 0.6654457047 -2.0606047316 -3.0175149004 0 1.6880467281 0.7805145754 0.994906275 0 -0.5878253382 4.027572656 -0.0378675049 0 -0.5417031088 3.6568177707 0.878410819 0 0.6856633964 2.2385184977 -1.7305589357 0 -0.0744793302 1.6718265886 -1.9640421137 0 -2.9564925524 2.6433988754 -0.7400055787 0 -2.985159192 2.0898669168 0.0651820012 0 -2.1990254353 3.2397828054 -0.5796226241 0 1.6083509986 -3.2918105651 1.5988045174 0 2.1610010743 -3.9955569379 1.9597125256 0 2.1328988626 -2.8681672766 0.8744468806 0 -0.6596951565 2.7925352527 2.3786277614 0 -1.3661300354 2.1498273425 2.1597151423 0 0.1288298794 2.2409455621 2.5567567962 0 -0.540426399 -3.4454665345 -0.2349115473 0 0.1518295934 -3.5708500083 0.4428958229 0 -0.0424560066 -3.3185299434 -1.0693160487 0 2.770108017 -2.0161684548 -0.5115419165 0 2.2058350902 -2.3382597839 -1.2438321442 0 2.4289952914 -1.1156692016 -0.3247313115 0 -1.6493164404 0.5511183719 -2.0637095672 0 -2.1726576052 1.317914051 -1.7443620113 0 -1.4522904651 0.0365702476 -1.2511045448 0 0.1632890561 -1.3313772069 2.9652327121 0 -0.4176726129 -1.1036034465 2.2187694345 0 0.7335957871 -2.0366075566 2.5932066952 0 -0.8829993808 -0.766928686 0.2644276914 0 -0.8225252372 -1.7354665962 0.0863498386 0 0.0351375795 -0.413978894 0.201128202 0 0.1400966691 -0.6037971231 -3.853908336 0 0.8960875014 -0.004771614 -3.8975780671 0 -0.5136200133 -0.1377501906 -3.2936866618 0 -2.5958781301 0.9750795589 1.5058341558 0 -3.2147139602 0.5614072202 2.1197588947 0 1.0978549214 0.1718676614 2.9792391067 0 -2.0525722836 0.248814983 1.1285353926 0 2.230392055 1.1679739881 3.4015712726