Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF79 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:-.2938,-.0493,3.6321;.3949,.7378,-3.015;.0256,2.73,-2.543;-.5312,2.5612,2.7197;-.6513,2.338,1.7745;-.8115,1.6901,.1015;-1.7249,1.3159,.1738;.3767,2.8751,2.7696;-.8131,2.3513,-.6294;.9295,1.4699,-3.3699;1.7712,1.3688,-2.8876;-.5268,3.3544,-2.0189;-1.3634,3.3889,-2.4927;-3.215,.5082,.4129;-3.2275,-.1266,-.3208;-2.9734,-.0446,1.1847;-2.737,-1.6541,-1.4333;-3.1533,-2.2009,-2.1067;-2.3945,-2.2756,-.7457;2.0149,1.3285,.7197;2.4487,1.1815,-.148;1.0779,1.4576,.5052;-2.327,-1.1908,2.3969;-2.9564,-1.4832,3.0632;-1.5742,-.7713,2.8964;-.315,-.462,-1.75;-1.2088,-.8686,-1.7802;-.391,.2369,-1.0741;3.134,.8561,-1.7335;3.2779,-.123,-1.7459;4.0038,1.2496,-1.854;1.7108,-.9925,1.943;1.9054,-.1253,1.4963;2.5383,-1.2697,2.349;-1.6242,-3.128,.5399;-.6937,-2.9779,.307;-1.8123,-2.4922,1.2597;1.0839,-2.3667,-.3621;1.3082,-1.9261,.485;.5975,-1.6818,-.8737;3.4387,-1.8134,-1.6891;2.6251,-2.0869,-1.212;.4534,-.4005,3.1094;3.2969,-2.1067,-2.5945;-.3734,.8878,3.3558; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372141/Gau-229439.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372141/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF79/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/ CONF79 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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 9 10 11 12 14 14 15 16 17 17 17 19 20 20 20 21 23 23 26 26 26 29 29 30 32 32 32 35 35 38 38 38 41 41 25 43 45 10 26 10 12 5 8 45 6 7 9 22 28 14 12 11 29 13 15 16 17 23 18 19 27 35 21 22 33 29 24 25 27 28 40 30 31 41 33 34 39 36 37 39 40 42 42 44 1.6438 0.9771 0.9802 0.9735 1.8824 1.7575 0.9847 0.9787 0.9619 1.7972 1.8012 0.9897 0.9857 1.946 1.9159 1.7117 1.7374 0.9753 1.858 0.9621 0.9702 0.9797 1.9523 1.7891 0.9622 0.9881 1.7529 1.7242 0.9811 0.9699 1.652 1.7576 0.9621 0.996 0.9825 0.9752 1.7574 0.9897 0.9622 1.699 0.9946 0.9625 1.7775 0.9709 0.9786 0.9808 0.9835 1.7822 0.982 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 43 10 5 5 8 5 5 5 5 7 7 7 9 9 22 2 2 3 3 3 9 7 7 15 14 15 15 15 18 18 19 21 21 22 16 16 24 2 2 2 27 27 28 11 11 11 21 21 30 33 33 34 19 19 36 39 39 40 30 30 42 1 1 1 2 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 26 8 45 45 7 9 22 28 9 22 28 22 28 28 3 11 11 9 13 13 15 16 16 17 18 19 27 19 27 27 22 33 33 24 25 25 27 28 40 28 40 40 21 30 31 30 31 31 34 39 39 36 37 37 40 42 42 42 44 44 101.4411 103.3251 104.7714 158.6489 103.9013 98.0586 101.6898 98.6436 116.592 76.3467 145.4126 107.8317 146.6964 87.7412 103.6248 93.1028 79.8389 94.8892 102.457 106.5905 98.746 104.3863 105.7405 102.3763 99.3036 103.2821 159.9776 137.291 100.5271 88.9227 106.2292 119.5617 96.7362 104.5682 108.2491 99.0365 115.3119 110.0652 105.972 125.8907 92.2007 125.5694 104.2947 101.5626 101.0858 102.9033 111.8299 118.1851 104.5463 112.9396 105.7545 105.7994 97.691 112.9199 99.9563 98.1315 105.0812 104.4489 98.254 94.0301 102.4122 104.9521 104.4862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 6 6 10 14 17 20 6 1 17 6 29 20 32 26 38 1 10 4 6 6 10 14 17 20 6 1 17 6 29 20 32 26 38 1 3 5 7 9 11 16 19 21 22 25 27 28 30 33 39 40 42 45 3 5 7 9 11 16 19 21 22 25 27 28 30 33 39 40 42 45 12 6 14 12 29 23 35 29 20 23 26 26 41 32 38 38 41 4 12 6 14 12 29 23 35 29 20 23 26 26 41 32 38 38 41 4 1 20 1 2 4 4 4 3 1 2 1 3 1 14 3 1 2 2 1 20 1 2 4 4 4 3 1 2 1 3 1 14 3 1 2 2 -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 -2 174.5839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3258 173.7376 170.5574 172.4313 181.3014 170.6735 178.1968 178.9155 176.4798 167.0221 176.6907 176.1905 172.4683 175.0658 178.6325 173.6942 175.7421 183.6817 172.3684 183.6689 186.8038 167.5972 190.0741 183.7296 183.3829 179.637 180.0634 176.4264 189.4036 178.9943 180.1078 179.0748 178.6962 176.3202 178.9264 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 25 25 43 43 43 43 45 45 26 26 10 10 10 8 8 8 8 45 45 45 45 5 5 7 7 22 22 28 28 5 5 9 9 22 22 28 28 5 5 7 7 9 9 28 28 5 5 5 7 7 7 9 9 9 22 22 22 2 2 11 11 2 2 2 3 3 3 7 16 7 7 15 15 14 14 14 15 15 15 18 18 18 19 19 19 15 15 18 18 27 27 22 22 22 33 33 33 21 21 22 22 2 2 27 27 28 28 11 11 21 21 31 31 33 33 34 34 39 39 40 40 1 1 1 1 1 1 1 1 2 2 2 2 2 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 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 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 38 38 38 38 4 4 4 4 23 23 23 23 10 10 26 26 26 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 15 15 23 23 23 23 17 17 17 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 41 41 41 41 5 8 5 8 16 24 16 24 3 11 27 28 40 7 9 22 28 7 9 22 28 3 13 3 13 3 13 3 13 15 16 15 16 15 16 15 16 21 33 21 33 21 33 21 33 2 27 40 2 27 40 2 27 40 2 27 40 9 13 9 13 21 30 31 21 30 31 17 17 24 25 24 25 18 19 27 2 28 40 2 28 40 2 28 40 36 37 36 37 36 37 11 30 31 11 30 31 34 39 34 39 39 42 39 42 39 42 42 44 42 44 42 44 40 42 40 42 30 44 30 44 -48.0639 -153.8289 56.737 -49.028 -95.2809 138.9351 12.638 -113.146 -68.5749 39.6277 149.3181 39.8788 -65.4312 174.9241 -69.227 28.2754 77.8004 72.085 -172.066 -74.5636 -25.0386 136.742 -116.3045 -107.977 -1.0235 58.1194 165.0729 -21.3257 85.6278 -160.1173 -54.9012 77.1234 -177.6606 -82.7977 22.4184 -14.6867 90.5294 -163.228 85.2414 111.9118 0.3812 -48.7842 -160.3149 41.8975 -69.6331 -130.7358 102.4755 -2.8804 129.9137 3.1251 -102.2309 22.1366 -104.652 149.992 -81.4176 151.7937 46.4377 34.5233 -73.0681 -69.3051 -176.8965 -65.1126 44.2539 168.6283 30.9293 140.2959 -95.3298 67.035 -35.7833 149.9379 27.8677 -106.5111 131.4188 158.611 30.2645 -66.3871 -91.2513 11.1237 113.4011 56.7621 159.1371 -98.5855 168.3427 -89.2823 12.9951 -104.1774 1.9775 108.0038 -145.8412 -15.0656 91.0893 13.2184 -103.2109 142.0049 117.0173 0.5881 -114.1961 79.242 -38.0477 -172.9529 69.7574 94.7552 -5.1081 -113.1257 147.011 -6.0649 -105.9281 -70.8759 37.7475 38.515 147.1384 157.7973 -93.5793 -38.3083 57.305 -148.5181 -52.9048 -65.077 -172.9906 39.757 -68.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1464.5954849333 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.29D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00153 0.00170 0.00250 0.00272 0.00285 0.00331 0.00356 0.00378 0.00408 0.00444 0.00540 0.00595 0.00628 0.00650 0.00710 0.00856 0.00872 0.00977 0.01079 0.01111 0.01323 0.01488 0.01670 0.01757 0.01959 0.02056 0.02176 0.02506 0.02555 0.02783 0.02884 0.03068 0.03198 0.03263 0.03371 0.03456 0.03620 0.03752 0.03893 0.03939 0.04112 0.04193 0.04292 0.04357 0.04478 0.04642 0.04680 0.04840 0.04875 0.05007 0.05031 0.05123 0.05252 0.05329 0.05490 0.05517 0.05591 0.05760 0.05794 0.05895 0.06010 0.06208 0.06218 0.06364 0.06387 0.06503 0.06532 0.06732 0.06898 0.06926 0.06990 0.07053 0.07209 0.07285 0.07518 0.07570 0.07730 0.07842 0.07978 0.08022 0.08288 0.08431 0.08766 0.09030 0.09357 0.09807 0.10130 0.10431 0.10769 0.11238 0.12084 0.12880 0.14490 0.16647 0.18129 0.31677 0.39334 0.42547 0.44023 0.44182 0.45669 0.46600 0.46943 0.47389 0.48106 0.48638 0.48907 0.49326 0.49530 0.49729 0.50220 0.50269 0.50601 0.51113 0.51759 0.52106 0.52506 0.52700 0.54381 0.54954 0.55001 0.55008 0.55028 0.55068 0.55129 0.55558 0.79384 1.02055 -1.48362612e-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 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 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 3.23552 1.85225 1.85552 1.84849 3.48505 3.38976 1.86206 1.85710 1.82419 3.42635 3.38910 1.86880 1.85801 3.56933 3.56489 3.30321 3.39739 1.84930 3.47626 1.82354 1.84495 1.85457 3.54784 3.41253 1.82288 1.86678 3.42279 3.33952 1.85384 1.84099 3.23627 3.39783 1.82373 1.87457 1.85228 1.84846 3.35053 1.86572 1.82381 3.31844 1.87430 1.82411 3.40452 1.84888 1.85203 1.85575 1.86198 3.41370 1.85952 1.82405 1.81606 1.83551 1.82278 2.81185 1.82845 1.72888 1.87256 1.76647 2.03525 1.35489 2.51024 1.89139 2.53220 1.49710 1.79586 1.63849 1.34161 1.67211 1.79230 1.92441 1.72386 1.83612 1.96878 1.82455 1.77826 1.80740 2.86734 2.30445 1.72637 1.50016 1.86537 2.23267 1.71153 1.84769 1.87603 1.77916 2.06102 1.90433 1.85207 2.22393 1.61550 2.16432 1.82692 1.76508 1.76487 1.61834 1.93420 2.14176 1.85973 2.03651 1.85290 1.85279 1.67999 2.00967 1.75523 1.74575 1.83261 1.83052 1.72557 1.62429 1.81602 1.91816 1.83484 3.02306 3.13110 3.02262 2.93715 3.02574 3.15390 2.91008 3.19477 3.09192 3.06392 2.89651 3.09836 3.04515 2.98146 3.04492 3.15421 3.04103 3.06393 3.19299 2.99205 3.24935 3.35684 2.93644 3.28108 3.21372 3.15867 3.21348 3.14213 3.06186 3.25718 3.10188 3.11739 3.14021 3.09333 3.04081 3.11408 -0.88416 -2.77235 1.00124 -0.88694 -1.60908 2.42706 0.29073 -1.95631 -1.14343 0.81683 2.59986 0.66772 -1.16927 3.13169 -1.09912 0.60948 1.46572 1.21944 -3.01136 -1.30276 -0.44653 2.32933 -2.04216 -1.83188 0.07981 0.97831 2.89000 -0.36123 1.55046 -2.74932 -0.89154 1.34519 -3.08021 -1.29299 0.56479 -0.24444 1.61335 -2.89982 1.40492 1.82205 -0.15639 -0.90105 -2.87949 0.69212 -1.28633 -2.15234 1.88179 0.04733 2.35387 0.10481 -1.72965 0.46505 -1.78401 2.66471 -1.32664 2.70748 0.87302 0.52409 -1.48780 -1.30514 2.96615 -1.13629 0.74077 2.96876 0.56998 2.44703 -1.60816 1.22443 -0.63165 2.52953 0.38396 -1.89104 2.24657 2.67624 0.53850 -1.16392 -1.71662 0.11095 1.89215 0.80512 2.63269 -1.86929 2.84598 -1.60964 0.17156 -1.75932 0.09491 2.07797 -2.35098 -0.25822 1.59601 0.29792 -1.67157 2.55976 2.18640 0.21691 -1.83495 1.29816 -0.77417 -3.06669 1.14416 1.54433 -0.20923 -2.10131 2.42831 -0.22619 -1.97976 -1.19279 0.75212 0.51354 2.45844 2.69324 -1.64504 -0.57310 1.08219 -2.50102 -0.84573 -1.11112 -3.10674 0.72433 -1.27130 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 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0.00020 0.00009 -0.00009 0.00034 0.00018 0.00109 0.00093 0.00026 0.00010 0.00052 0.00036 -0.00014 0.00010 0.00024 0.00048 -0.00073 -0.00048 -0.00022 0.00003 -0.00038 0.00065 0.00024 -0.00065 0.00038 -0.00004 -0.00046 0.00057 0.00016 -0.00022 0.00081 0.00040 -0.00014 -0.00008 -0.00017 -0.00012 0.00008 -0.00020 -0.00050 0.00012 -0.00016 -0.00047 -0.00133 -0.00087 0.00006 -0.00013 -0.00017 -0.00035 -0.00032 0.00121 0.00093 0.00051 -0.00039 0.00002 -0.00006 -0.00096 -0.00055 0.00101 0.00011 0.00052 -0.00028 -0.00016 0.00177 0.00189 -0.00011 0.00001 0.00005 0.00022 0.00027 -0.00032 -0.00016 -0.00011 0.00023 0.00010 0.00005 -0.00008 -0.00001 -0.00011 -0.00010 -0.00020 0.00009 -0.00002 -0.00005 0.00030 0.00026 0.00061 0.00019 0.00054 -0.00008 -0.00033 -0.00005 -0.00031 0.00006 -0.00030 -0.00002 -0.00039 3.23522 1.85226 1.85550 1.84849 3.48515 3.38953 1.86208 1.85710 1.82420 3.42645 3.38925 1.86878 1.85800 3.56932 3.56405 3.30356 3.39766 1.84930 3.47630 1.82354 1.84497 1.85455 3.54764 3.41271 1.82287 1.86681 3.42289 3.33922 1.85385 1.84100 3.23638 3.39785 1.82373 1.87459 1.85225 1.84851 3.35016 1.86574 1.82381 3.31824 1.87431 1.82412 3.40436 1.84887 1.85202 1.85577 1.86200 3.41367 1.85953 1.82405 1.81626 1.83547 1.82267 2.81197 1.82842 1.72897 1.87256 1.76640 2.03469 1.35478 2.51038 1.89125 2.53280 1.49738 1.79572 1.63891 1.34188 1.67219 1.79233 1.92433 1.72369 1.83608 1.96882 1.82445 1.77787 1.80738 2.86774 2.30297 1.72587 1.50033 1.86548 2.23415 1.71176 1.84760 1.87604 1.77888 2.06093 1.90445 1.85211 2.22302 1.61509 2.16496 1.82692 1.76543 1.76527 1.61867 1.93404 2.14171 1.85940 2.03672 1.85286 1.85272 1.68007 2.00975 1.75551 1.74595 1.83265 1.83048 1.72579 1.62402 1.81637 1.91841 1.83483 3.02298 3.13108 3.02274 2.93695 3.02561 3.15417 2.91017 3.19430 3.09175 3.06395 2.89609 3.09864 3.04530 2.98165 3.04500 3.15395 3.04075 3.06356 3.19309 2.99203 3.24946 3.35655 2.93626 3.28123 3.21413 3.15871 3.21325 3.14208 3.06152 3.25696 3.10236 3.11753 3.13997 3.09357 3.04073 3.11412 -0.88419 -2.77233 1.00131 -0.88683 -1.60876 2.42737 0.29099 -1.95606 -1.14453 0.81567 2.60065 0.66916 -1.16817 3.13178 -1.09951 0.60895 1.46539 1.21953 -3.01176 -1.30330 -0.44686 2.32961 -2.04207 -1.83224 0.07926 0.97869 2.89020 -0.36114 1.55037 -2.74898 -0.89136 1.34628 -3.07928 -1.29273 0.56489 -0.24392 1.61370 -2.89996 1.40502 1.82229 -0.15591 -0.90178 -2.87998 0.69190 -1.28630 -2.15272 1.88244 0.04756 2.35321 0.10519 -1.72969 0.46459 -1.78344 2.66487 -1.32687 2.70830 0.87342 0.52396 -1.48789 -1.30531 2.96603 -1.13621 0.74057 2.96826 0.57010 2.44687 -1.60862 1.22310 -0.63252 2.52959 0.38384 -1.89121 2.24622 2.67592 0.53971 -1.16299 -1.71611 0.11056 1.89217 0.80506 2.63174 -1.86984 2.84698 -1.60953 0.17208 -1.75960 0.09475 2.07974 -2.34909 -0.25833 1.59602 0.29798 -1.67135 2.56003 2.18608 0.21675 -1.83506 1.29840 -0.77407 -3.06664 1.14408 1.54433 -0.20935 -2.10140 2.42811 -0.22610 -1.97978 -1.19284 0.75242 0.51379 2.45905 2.69343 -1.64450 -0.57317 1.08185 -2.50107 -0.84604 -1.11105 -3.10705 0.72430 -1.27169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001575 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.338411e-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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 9 10 11 12 14 14 15 16 17 17 17 19 20 20 20 21 23 23 26 26 26 29 29 30 32 32 32 35 35 38 38 38 41 41 25 43 45 10 26 10 12 5 8 45 6 7 9 22 28 14 12 11 29 13 15 16 17 23 18 19 27 35 21 22 33 29 24 25 27 28 40 30 31 41 33 34 39 36 37 39 40 42 42 44 1.7122 0.9802 0.9819 0.9782 1.8442 1.7938 0.9854 0.9827 0.9653 1.8131 1.7934 0.9889 0.9832 1.8888 1.8865 1.748 1.7978 0.9786 1.8396 0.965 0.9763 0.9814 1.8774 1.8058 0.9646 0.9879 1.8113 1.7672 0.981 0.9742 1.7126 1.7981 0.9651 0.992 0.9802 0.9782 1.773 0.9873 0.9651 1.756 0.9918 0.9653 1.8016 0.9784 0.9801 0.982 0.9853 1.8065 0.984 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 43 10 5 5 8 5 5 5 5 7 7 7 9 9 22 2 2 3 3 3 9 7 7 15 14 15 15 15 18 18 19 21 21 22 16 16 24 2 2 2 27 27 28 11 11 11 21 21 30 33 33 34 19 19 36 39 39 40 30 30 42 1 1 1 2 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 26 8 45 45 7 9 22 28 9 22 28 22 28 28 3 11 11 9 13 13 15 16 16 17 18 19 27 19 27 27 22 33 33 24 25 25 27 28 40 28 40 40 21 30 31 30 31 31 34 39 39 36 37 37 40 42 42 42 44 44 104.0526 105.1668 104.4374 161.1071 104.7625 99.0574 107.2899 101.2113 116.6111 77.6294 143.8264 108.3688 145.0844 85.7777 102.895 93.8784 76.8688 95.805 102.6913 110.2608 98.7699 105.2017 112.8025 104.539 101.8869 103.5562 164.2863 132.035 98.9135 85.953 106.8776 127.9228 98.0633 105.8648 107.4888 101.9384 118.0879 109.11 106.1158 127.4216 92.5614 124.0064 104.675 101.1314 101.1198 92.7241 110.8217 122.7135 106.5549 116.6833 106.1633 106.1568 96.2563 115.1456 100.5674 100.0239 105.0007 104.8813 98.8678 93.065 104.0501 109.9023 105.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 6 6 10 14 17 20 6 1 17 6 29 20 32 26 38 1 10 4 6 6 10 14 17 20 6 1 17 6 29 20 32 26 38 3 5 7 9 11 16 19 21 22 25 27 28 30 33 39 40 42 45 3 5 7 9 11 16 19 21 22 25 27 28 30 33 39 40 42 12 6 14 12 29 23 35 29 20 23 26 26 41 32 38 38 41 4 12 6 14 12 29 23 35 29 20 23 26 26 41 32 38 38 41 1 20 1 2 4 4 4 3 1 2 1 3 1 14 3 1 2 2 1 20 1 2 4 4 4 3 1 2 1 3 1 14 3 1 2 -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 -2 173.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3988 173.1835 168.2861 173.3619 180.7052 166.7351 183.047 177.1538 175.5494 165.9579 177.5228 174.4743 170.8252 174.4611 180.7231 174.2384 175.55 182.9446 171.4321 186.1741 192.3327 168.2458 187.9921 184.1325 180.9782 184.1189 180.0307 175.4316 186.6225 177.7246 178.6134 179.9206 177.2347 174.2255 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 25 25 43 43 43 43 45 45 26 26 10 10 10 8 8 8 8 45 45 45 45 5 5 7 7 22 22 28 28 5 5 9 9 22 22 28 28 5 5 7 7 9 9 28 28 5 5 5 7 7 7 9 9 9 22 22 22 2 2 11 11 2 2 2 3 3 3 7 16 7 7 15 15 14 14 14 15 15 15 18 18 18 19 19 19 15 15 18 18 27 27 22 22 22 33 33 33 21 21 22 22 2 2 27 27 28 28 11 11 21 21 31 31 33 33 34 34 39 39 40 1 1 1 1 1 1 1 1 2 2 2 2 2 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 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 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 38 38 38 4 4 4 4 23 23 23 23 10 10 26 26 26 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 15 15 23 23 23 23 17 17 17 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 41 41 41 5 8 5 8 16 24 16 24 3 11 27 28 40 7 9 22 28 7 9 22 28 3 13 3 13 3 13 3 13 15 16 15 16 15 16 15 16 21 33 21 33 21 33 21 33 2 27 40 2 27 40 2 27 40 2 27 40 9 13 9 13 21 30 31 21 30 31 17 17 24 25 24 25 18 19 27 2 28 40 2 28 40 2 28 40 36 37 36 37 36 37 11 30 31 11 30 31 34 39 34 39 39 42 39 42 39 42 42 44 42 44 42 44 40 42 40 42 30 44 30 -50.6588 -158.844 57.367 -50.8181 -92.1933 139.0606 16.6577 -112.0884 -65.5139 46.8006 148.9613 38.2575 -66.9945 179.4325 -62.9747 34.9209 83.9794 69.869 -172.5382 -74.6427 -25.5841 133.4609 -117.0071 -104.9591 4.5729 56.0531 165.5851 -20.6971 88.8349 -157.5247 -51.0815 77.0734 -176.4833 -74.083 32.3602 -14.0053 92.438 -166.1477 80.496 104.3956 -8.9607 -51.6264 -164.9827 39.6553 -73.701 -123.3199 107.8186 2.7116 134.8666 6.0051 -99.1019 26.6454 -102.2161 152.6768 -76.0111 155.1274 50.0203 30.0284 -85.2448 -74.779 169.9478 -65.1044 42.4427 170.0974 32.6576 140.2047 -92.1406 70.1547 -36.1906 144.9315 21.9995 -108.3488 128.7192 153.3373 30.8537 -66.6876 -98.3554 6.3569 108.4122 46.13 150.8422 -107.1025 163.0624 -92.2254 9.8299 -100.8017 5.4378 119.059 -134.7014 -14.7946 91.4449 17.0698 -95.774 146.6634 125.2715 12.4277 -105.1349 74.3792 -44.3565 -175.7086 65.5557 88.4838 -11.9882 -120.396 139.1319 -12.9598 -113.4319 -68.3417 43.0933 29.4235 140.8585 154.3113 -94.2536 -32.8362 62.0047 -143.2977 -48.4568 -63.6623 -178.0032 41.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0498707219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2938,-.0493,3.6321;.3949,.7378,-3.015;.0256,2.73,-2.543;-.5312,2.5612,2.7198;-.6513,2.338,1.7745;-.8115,1.6901,.1015;-1.7249,1.3159,.1738;.3767,2.8751,2.7696;-.8131,2.3513,-.6294;.9295,1.4699,-3.3699;1.7712,1.3688,-2.8876;-.5268,3.3544,-2.0189;-1.3634,3.3889,-2.4927;-3.215,.5082,.4129;-3.2275,-.1266,-.3208;-2.9734,-.0446,1.1847;-2.737,-1.6541,-1.4333;-3.1533,-2.2009,-2.1067;-2.3945,-2.2756,-.7457;2.0149,1.3285,.7197;2.4487,1.1815,-.148;1.0779,1.4576,.5052;-2.3269,-1.1908,2.3969;-2.9564,-1.4832,3.0632;-1.5742,-.7713,2.8964;-.3149,-.462,-1.75;-1.2088,-.8686,-1.7802;-.391,.2369,-1.0741;3.134,.8561,-1.7335;3.2779,-.123,-1.7459;4.0038,1.2496,-1.854;1.7108,-.9925,1.943;1.9054,-.1253,1.4963;2.5383,-1.2697,2.349;-1.6242,-3.128,.5399;-.6937,-2.9779,.307;-1.8123,-2.4922,1.2597;1.0839,-2.3667,-.3621;1.3082,-1.9261,.485;.5975,-1.6818,-.8737;3.4387,-1.8134,-1.6891;2.6251,-2.0869,-1.212;.4534,-.4005,3.1094;3.2969,-2.1067,-2.5945;-.3734,.8878,3.3558; 0.000000 6.728826 0.000000 6.779235 2.080430 0.000000 2.775518 6.088509 5.294821 0.000000 3.045906 5.156962 4.387770 0.978665 0.000000 3.969648 3.474904 2.962384 2.773543 1.801174 0.000000 3.983933 3.872477 3.527727 3.075356 2.181665 0.989745 0.000000 3.121743 6.166810 5.326143 0.961891 1.528185 3.151885 3.685907 0.000000 4.918640 3.123087 2.123339 3.367582 2.409398 0.985671 1.596439 3.639120 0.000000 7.268539 0.973504 1.757509 6.356775 5.451346 3.889776 4.430269 6.322444 3.365088 0.000000 6.984365 1.519382 2.240287 6.177841 5.342567 3.963394 4.647334 6.018102 3.569793 0.975296 0.000000 6.600938 2.947590 0.984698 4.804556 3.929139 2.710545 3.224685 4.896457 1.737428 2.738141 3.158797 0.000000 7.104818 3.223854 1.538211 5.342979 4.452028 3.149737 3.396804 5.566293 2.202566 3.116084 3.750057 0.962124 0.000000 4.382650 4.983409 4.916818 4.091385 3.431451 2.696424 1.711699 4.904727 3.201965 5.693078 6.041189 4.608755 4.491034 0.000000 4.923201 4.596497 4.866330 4.872312 4.135386 3.052197 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0.3024524 0.2370413 0.2255198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.26D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 -1.38018220e+00 -1.18567347e+00 5.89668355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000573895 -0.000469636 0.002896303 -0.001932061 -0.003289896 0.001579822 0.001500729 -0.000806256 -0.001160324 -0.002051102 -0.000288358 0.002661518 -0.000674155 -0.001117644 -0.004143832 0.002428450 -0.000624254 0.001341548 0.000386841 0.000579805 -0.000073584 0.003538245 0.002037019 0.000912354 -0.000235545 -0.000270585 0.000408113 -0.000143043 0.002328088 -0.002698298 0.003045751 -0.000778578 0.001703018 0.001011854 0.001818523 0.001234215 -0.003120354 0.001255227 -0.001459666 -0.001760203 0.002543637 0.000008591 -0.000012746 -0.002790639 -0.002933521 0.000714080 -0.001822439 0.002050992 -0.001110336 0.002491202 0.000422877 -0.001529021 -0.001191623 -0.001973911 -0.000119697 -0.001181357 0.000560303 0.000740382 0.001869825 0.001256651 0.001199348 -0.000253697 -0.002227058 -0.004794673 0.001096568 -0.000425410 -0.000048305 -0.000320883 -0.002282963 -0.002127627 -0.000984765 0.002019226 -0.000494332 -0.000175320 0.000326799 0.001742777 0.000082390 -0.002073782 -0.000539098 -0.000334545 0.000053795 -0.000314357 0.002603477 0.001764052 -0.002228850 0.001106133 -0.000325704 0.000506493 -0.000263506 -0.000049638 0.002799631 0.001533957 -0.000460404 -0.002281738 -0.000994695 0.000791972 0.000581152 0.000085213 0.000200034 0.002524999 -0.001071305 0.001440310 -0.001791062 -0.002244821 -0.000544255 0.004351703 0.000461818 -0.001115988 -0.000773102 0.001930490 0.002187663 -0.000418386 -0.002539886 -0.000024949 0.000525193 0.000385121 0.001813743 -0.001157926 0.001019093 -0.001026480 0.002360000 0.000538331 0.000901725 -0.002665949 -0.001303503 0.001821541 0.002756151 -0.001248627 -0.001656691 0.000226561 -0.001571329 -0.003457201 -0.000042778 0.002172228 -0.000243507 0.004794673 0.001694734 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22795258223 -1147.22795366175 -0.000001079527 -1147.22795366091 0.000000000840 -1147.22795367443 -0.000000013521 -1147.22795367490 -0.000000000468 -1147.22795367 5 1.143312464892e+03 -5.623195664361e+03 1.876651651882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928194 LenY= 15098652044 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) PT54473.900S Thu Jul 18 21:08:42 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 -0.778396 0.337502 0.427862 -0.693884 0.394234 -0.947369 0.451105 0.303118 0.481153 -0.722399 0.373944 -0.751770 0.312032 -0.720054 0.360628 0.378724 -0.794615 0.358290 0.409020 -0.799377 0.434235 0.380117 -0.801149 0.335495 0.442082 -0.803930 0.458835 0.384133 -0.777484 0.444559 0.340632 -0.788973 0.444740 0.333294 -0.768497 0.374039 0.408769 -0.814321 0.420395 0.390869 -0.743071 0.425567 0.381208 0.314590 0.404115 -0.00000 -19.12932 -19.12848 -19.12817 -19.12660 -19.12558 -19.12275 -19.12270 -19.12258 -19.12195 -19.11697 -19.11688 -19.11485 -19.11440 -19.11341 -19.11265 -1.03041 -1.02402 -1.02148 -1.02006 -1.01788 -1.01308 -1.01226 -1.00884 -1.00800 -1.00296 -0.99932 -0.99587 -0.99350 -0.99150 -0.98883 -0.54534 -0.54452 -0.54041 -0.53905 -0.53522 -0.53388 -0.53236 -0.53071 -0.52879 -0.52817 -0.52437 -0.52294 -0.52086 -0.51993 -0.51754 -0.44171 -0.43784 -0.42743 -0.42640 -0.41935 -0.41319 -0.40302 -0.40118 -0.39887 -0.39387 -0.39063 -0.38604 -0.37970 -0.37580 -0.36481 -0.33039 -0.32921 -0.32835 -0.32727 -0.32680 -0.32578 -0.32250 -0.32107 -0.32010 -0.31872 -0.31866 -0.31656 -0.31578 -0.31535 -0.31413 -0.00189 0.02731 0.03454 0.03488 0.05812 0.05951 0.06566 0.07816 0.08270 0.09028 0.09935 0.10730 0.10958 0.11203 0.11653 0.11770 0.12143 0.13411 0.13652 0.13985 0.14804 0.15127 0.15392 0.15490 0.16315 0.16529 0.17175 0.17443 0.17864 0.18004 0.18556 0.18682 0.19244 0.19488 0.19939 0.20210 0.20940 0.21386 0.21476 0.22319 0.22563 0.22927 0.23231 0.23554 0.24269 0.24605 0.24890 0.25348 0.25547 0.25814 0.26159 0.26477 0.26928 0.27254 0.27364 0.27590 0.27934 0.28251 0.28404 0.28846 0.28948 0.29086 0.29549 0.29909 0.30148 0.30476 0.30925 0.31732 0.32191 0.32673 0.32830 0.34442 0.35130 0.36524 0.38680 0.39235 0.40234 0.40904 0.42224 0.43558 0.44553 0.46215 0.46479 0.47027 0.48102 0.48806 0.49482 0.50263 0.51541 0.52052 0.53189 0.53862 0.55088 0.55236 0.55452 0.56273 0.56651 0.57356 0.57965 0.58230 0.58717 0.59220 0.59939 0.61052 0.62351 0.62431 0.63305 0.64370 0.65058 0.65348 0.65986 0.67331 0.67924 0.68674 0.69577 0.70179 0.71152 0.72017 0.73176 0.74000 0.93497 0.95068 0.95286 0.96456 0.97523 0.97660 0.98544 0.99346 0.99714 1.00100 1.01100 1.01197 1.02130 1.02206 1.03344 1.03982 1.04475 1.04806 1.05189 1.05409 1.06955 1.07306 1.07440 1.07825 1.08660 1.09052 1.09649 1.09968 1.10619 1.10633 1.11174 1.11389 1.11926 1.12854 1.13512 1.13798 1.14598 1.14829 1.15297 1.16032 1.16907 1.18025 1.18693 1.20044 1.21962 1.24922 1.25196 1.26089 1.26268 1.27703 1.28676 1.29420 1.29935 1.30304 1.31091 1.31667 1.32272 1.32772 1.33599 1.34543 1.35194 1.35811 1.36977 1.37744 1.37830 1.38299 1.38934 1.39743 1.41003 1.41726 1.42151 1.43181 1.43530 1.44655 1.45113 1.46003 1.46935 1.47720 1.48242 1.49557 1.49841 1.51075 1.52230 1.53793 1.54218 1.55440 1.56075 1.57330 1.58564 1.58796 1.60365 1.60731 1.61784 1.62726 1.63011 1.63492 1.64493 1.66148 1.66398 1.66867 1.67191 1.68310 1.69728 1.71496 1.71881 1.73662 1.74589 1.75415 1.75659 1.76544 1.77626 1.79285 1.79349 1.80387 1.81586 1.83489 1.83701 1.84694 1.86786 1.88856 2.02606 2.03417 2.03730 2.04043 2.05034 2.06332 2.06578 2.16030 2.19078 2.23701 2.24839 2.27458 2.28390 2.29175 2.30591 2.32588 2.33317 2.34213 2.35007 2.36708 2.36914 2.39346 2.40385 2.42969 2.44737 2.45798 2.47641 2.49770 2.51615 2.52908 2.55784 2.58124 2.58414 2.59066 2.60047 2.61204 2.62621 2.67387 2.69289 2.70436 2.71153 2.71784 2.72495 2.73632 2.74528 2.75123 2.76041 2.77249 2.78478 2.79557 2.80442 2.82454 2.83644 2.84686 2.85249 2.87193 2.88293 2.91257 2.92418 2.93010 3.06698 3.07672 3.08191 3.08533 3.08779 3.09338 3.09529 3.09619 3.09768 3.10806 3.11138 3.11399 3.11701 3.12636 3.12916 3.13456 3.14059 3.14229 3.14800 3.15211 3.15606 3.15899 3.16440 3.16846 3.17319 3.18426 3.18688 3.19791 3.21545 3.23805 3.29607 3.29981 3.30547 3.30785 3.31510 3.32317 3.32516 3.33197 3.34400 3.34925 3.35689 3.36499 3.37720 3.38202 3.39383 3.67949 3.69443 3.70197 3.70456 3.71801 3.72031 3.72557 3.73254 3.73942 3.74588 3.75639 3.76388 3.77848 3.81439 3.84767 3.90771 3.91518 3.92172 3.92749 3.93053 3.93538 3.94031 3.94304 3.95045 3.95703 3.96179 3.98013 3.98202 4.00045 4.02796 5.00685 5.01258 5.01711 5.02353 5.02929 5.03394 5.03769 5.04436 5.04779 5.05885 5.06526 5.10173 5.16975 5.19441 5.22970 5.36638 5.38848 5.39558 5.40743 5.41511 5.43497 5.44956 5.45225 5.46188 5.46404 5.48739 5.48999 5.51951 5.55202 5.56801 5.65586 5.66245 5.66754 5.67468 5.67962 5.68133 5.69311 5.70590 5.71593 5.73170 5.74918 5.76656 5.77774 5.78450 5.86010 49.87836 49.88700 49.90030 49.90396 49.91578 49.91767 49.92868 49.93187 49.93609 49.94090 49.95477 49.95816 49.96735 49.97618 49.99188 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 -0.776194 0.350918 0.417529 -0.701620 0.396089 -0.903416 0.448878 0.303358 0.454092 -0.747911 0.382800 -0.748941 0.318611 -0.751374 0.374782 0.389379 -0.784157 0.370060 0.395875 -0.811402 0.440384 0.387253 -0.789929 0.340107 0.429189 -0.783623 0.433141 0.384733 -0.771692 0.428758 0.346119 -0.768639 0.424269 0.337406 -0.782075 0.392573 0.404632 -0.815264 0.423712 0.393346 -0.737247 0.408269 0.378522 0.317565 0.401137 -0.00000 -1.38667387e+00 -1.14417924e+00 5.38558688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5246 -2.9082 1.3689 4.7701 -104.6142 -122.7107 -88.5308 1.8077 13.1954 0.8863 0.6710 -17.4255 16.7544 1.8077 13.1954 0.8863 -12.4159 7.7331 43.2925 -44.4280 -56.2244 -24.9259 -23.9559 -24.8895 26.1524 11.1660 -2602.3333 -2420.8915 -1461.7581 50.8076 276.7641 71.7789 49.2771 183.8569 -17.0986 -1047.0717 -992.2129 -524.1728 -55.3567 -97.6320 -97.6984 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2279537 9.459E-9 1.282E-5 14.7693419,-12.0173685,-2.7519735,5.4752907,6.5792305,1.3367231 C01 [X(H30O15)] 0.9061241 -0.8235521 -1.4222366 -0.000020669 -0.000003244 0.000006153 -0.000017667 0.000019740 0.000007213 -0.000002846 -0.000002647 -0.000009999 -0.000000933 0.000005059 0.000008278 -0.000001209 0.000000099 -0.000013664 0.000044136 -0.000033431 0.000009017 -0.000005055 0.000025087 -0.000012085 -0.000007774 0.000010468 -0.000009140 -0.000011240 0.000004311 0.000002952 0.000032366 -0.000012647 -0.000008243 0.000006560 -0.000005216 -0.000004347 -0.000001520 -0.000000583 0.000013325 0.000010055 -0.000004623 -0.000019499 -0.000019342 0.000016674 -0.000022041 0.000006129 -0.000019882 0.000022136 -0.000002286 -0.000000684 -0.000017644 -0.000000869 0.000019138 -0.000035754 -0.000002016 -0.000004336 -0.000000235 0.000020525 -0.000017339 0.000023833 0.000017316 0.000019999 -0.000006304 -0.000002047 -0.000010237 0.000019482 -0.000030473 0.000001624 0.000002466 -0.000000839 0.000007173 0.000012734 -0.000005402 0.000000457 -0.000010703 -0.000012084 -0.000006525 -0.000012400 0.000016973 -0.000019137 0.000033875 0.000005357 0.000000864 -0.000004696 0.000003767 -0.000000219 -0.000029187 0.000004353 0.000015875 -0.000001868 -0.000003552 -0.000018700 0.000016274 0.000004275 -0.000002747 0.000001823 -0.000008447 0.000000717 0.000005786 -0.000010502 -0.000017516 0.000007108 -0.000003260 0.000009664 0.000011807 -0.000003568 0.000007152 -0.000004449 -0.000008646 0.000000908 -0.000005134 -0.000004626 0.000004098 0.000002569 -0.000004687 0.000010982 -0.000003827 -0.000001246 0.000007556 0.000004432 0.000002230 -0.000016588 0.000006258 -0.000000696 0.000009367 0.000005171 0.000007916 -0.000001213 0.000007986 0.000005011 0.000010786 -0.000006087 0.000008353 -0.000005769 0.000011966 -0.000001822 -0.000004516 -0.000005337 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:-.2665,-.0618,3.6434;.4543,.7624,-2.929;.0794,2.816,-2.5147;-.5342,2.5625,2.7261;-.6422,2.3529,1.7721;-.8733,1.7336,.1049;-1.7672,1.3168,.1768;.3299,2.9883,2.7881;-.9007,2.4038,-.614;1.0005,1.4878,-3.2927;1.8581,1.3593,-2.8393;-.4644,3.4588,-2.0028;-1.2182,3.6609,-2.5702;-3.2097,.354,.3948;-3.1917,-.2851,-.3431;-2.9732,-.1903,1.1764;-2.7642,-1.7062,-1.4931;-3.2947,-2.2108,-2.1211;-2.4248,-2.3482,-.8234;1.9256,1.3956,.5898;2.3766,1.2139,-.2622;.979,1.4827,.3767;-2.3626,-1.2963,2.4668;-2.981,-1.5823,3.1502;-1.6108,-.857,2.942;-.3357,-.3941,-1.7292;-1.2152,-.8202,-1.8035;-.4576,.3112,-1.0625;3.2559,.8092,-1.7775;3.3455,-.1739,-1.7968;4.1496,1.1622,-1.8675;1.8124,-.9058,1.9899;1.951,-.052,1.5045;2.6702,-1.1457,2.3617;-1.601,-3.1564,.515;-.6684,-2.9514,.3016;-1.8326,-2.5497,1.249;1.011,-2.3096,-.2726;1.3043,-1.8678,.5539;.553,-1.6052,-.7873;3.3534,-1.9286,-1.7283;2.5355,-2.1519,-1.2288;.5007,-.3962,3.1332;3.2164,-2.2925,-2.6117;-.352,.8773,3.3698; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF79 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:-.2665,-.0618,3.6434;.4543,.7624,-2.929;.0794,2.816,-2.5147;-.5342,2.5625,2.7261;-.6422,2.3529,1.7721;-.8733,1.7336,.1049;-1.7672,1.3168,.1768;.3299,2.9883,2.7881;-.9007,2.4038,-.614;1.0005,1.4878,-3.2927;1.8581,1.3593,-2.8393;-.4644,3.4588,-2.0028;-1.2182,3.6609,-2.5702;-3.2097,.354,.3948;-3.1917,-.2851,-.3431;-2.9732,-.1903,1.1764;-2.7642,-1.7062,-1.4931;-3.2947,-2.2108,-2.1211;-2.4248,-2.3482,-.8234;1.9256,1.3956,.5898;2.3766,1.2139,-.2622;.979,1.4827,.3767;-2.3626,-1.2963,2.4668;-2.981,-1.5823,3.1502;-1.6108,-.857,2.942;-.3357,-.3941,-1.7292;-1.2152,-.8202,-1.8035;-.4576,.3112,-1.0625;3.2559,.8092,-1.7775;3.3455,-.1739,-1.7968;4.1496,1.1622,-1.8675;1.8124,-.9058,1.9899;1.951,-.052,1.5045;2.6702,-1.1457,2.3617;-1.601,-3.1564,.515;-.6684,-2.9514,.3016;-1.8326,-2.5497,1.249;1.011,-2.3096,-.2726;1.3043,-1.8678,.5539;.553,-1.6052,-.7873;3.3534,-1.9286,-1.7283;2.5355,-2.1519,-1.2288;.5007,-.3962,3.1332;3.2164,-2.2925,-2.6117;-.352,.8773,3.3698; Optimization 15-agua/ CONF79 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/CONF79/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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 9 10 11 12 14 14 15 16 17 17 17 19 20 20 20 21 23 23 26 26 26 29 29 30 32 32 32 35 35 38 38 38 41 41 25 43 45 10 26 10 12 5 8 45 6 7 9 22 28 14 12 11 29 13 15 16 17 23 18 19 27 35 21 22 33 29 24 25 27 28 40 30 31 41 33 34 39 36 37 39 40 42 42 44 1.7122 0.9802 0.9819 0.9782 1.8442 1.7938 0.9854 0.9827 0.9653 1.8131 1.7934 0.9889 0.9832 1.8888 1.8865 1.748 1.7978 0.9786 1.8396 0.965 0.9763 0.9814 1.8774 1.8058 0.9646 0.9879 1.8113 1.7672 0.981 0.9742 1.7126 1.7981 0.9651 0.992 0.9802 0.9782 1.773 0.9873 0.9651 1.756 0.9918 0.9653 1.8016 0.9784 0.9801 0.982 0.9853 1.8065 0.984 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 43 10 5 5 8 5 5 5 5 7 7 7 9 9 22 2 2 3 3 3 9 7 7 15 14 15 15 15 18 18 19 21 21 22 16 16 24 2 2 2 27 27 28 11 11 11 21 21 30 33 33 34 19 19 36 39 39 40 30 30 42 1 1 1 2 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 15 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 26 8 45 45 7 9 22 28 9 22 28 22 28 28 3 11 11 9 13 13 15 16 16 17 18 19 27 19 27 27 22 33 33 24 25 25 27 28 40 28 40 40 21 30 31 30 31 31 34 39 39 36 37 37 40 42 42 42 44 44 104.0526 105.1668 104.4374 161.1071 104.7625 99.0574 107.2899 101.2113 116.6111 77.6294 143.8264 108.3688 145.0844 85.7777 102.895 93.8784 76.8688 95.805 102.6913 110.2608 98.7699 105.2017 112.8025 104.539 101.8869 103.5562 164.2863 132.035 98.9135 85.953 106.8776 127.9228 98.0633 105.8648 107.4888 101.9384 118.0879 109.11 106.1158 127.4216 92.5614 124.0064 104.675 101.1314 101.1198 92.7241 110.8217 122.7135 106.5549 116.6833 106.1633 106.1568 96.2563 115.1456 100.5674 100.0239 105.0007 104.8813 98.8678 93.065 104.0501 109.9023 105.1286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 6 6 10 14 17 20 6 1 17 6 29 20 32 26 38 1 10 4 6 6 10 14 17 20 6 1 17 6 29 20 32 26 38 1 3 5 7 9 11 16 19 21 22 25 27 28 30 33 39 40 42 45 3 5 7 9 11 16 19 21 22 25 27 28 30 33 39 40 42 45 12 6 14 12 29 23 35 29 20 23 26 26 41 32 38 38 41 4 12 6 14 12 29 23 35 29 20 23 26 26 41 32 38 38 41 4 1 20 1 2 4 4 4 3 1 2 1 3 1 14 3 1 2 2 1 20 1 2 4 4 4 3 1 2 1 3 1 14 3 1 2 2 -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 -2 173.2088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3988 173.1835 168.2861 173.3619 180.7052 166.7351 183.047 177.1538 175.5494 165.9579 177.5228 174.4743 170.8252 174.4611 180.7231 174.2384 175.55 182.9446 171.4321 186.1741 192.3327 168.2458 187.9921 184.1325 180.9782 184.1189 180.0307 175.4316 186.6225 177.7246 178.6134 179.9206 177.2347 174.2255 178.4234 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 25 25 43 43 43 43 45 45 26 26 10 10 10 8 8 8 8 45 45 45 45 5 5 7 7 22 22 28 28 5 5 9 9 22 22 28 28 5 5 7 7 9 9 28 28 5 5 5 7 7 7 9 9 9 22 22 22 2 2 11 11 2 2 2 3 3 3 7 16 7 7 15 15 14 14 14 15 15 15 18 18 18 19 19 19 15 15 18 18 27 27 22 22 22 33 33 33 21 21 22 22 2 2 27 27 28 28 11 11 21 21 31 31 33 33 34 34 39 39 40 40 1 1 1 1 1 1 1 1 2 2 2 2 2 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 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 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 38 38 38 38 4 4 4 4 23 23 23 23 10 10 26 26 26 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 15 15 23 23 23 23 17 17 17 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 41 41 41 41 5 8 5 8 16 24 16 24 3 11 27 28 40 7 9 22 28 7 9 22 28 3 13 3 13 3 13 3 13 15 16 15 16 15 16 15 16 21 33 21 33 21 33 21 33 2 27 40 2 27 40 2 27 40 2 27 40 9 13 9 13 21 30 31 21 30 31 17 17 24 25 24 25 18 19 27 2 28 40 2 28 40 2 28 40 36 37 36 37 36 37 11 30 31 11 30 31 34 39 34 39 39 42 39 42 39 42 42 44 42 44 42 44 40 42 40 42 30 44 30 44 -50.6588 -158.844 57.367 -50.8181 -92.1933 139.0606 16.6577 -112.0884 -65.5139 46.8006 148.9613 38.2575 -66.9945 179.4325 -62.9747 34.9209 83.9794 69.869 -172.5382 -74.6427 -25.5841 133.4609 -117.0071 -104.9591 4.5729 56.0531 165.5851 -20.6971 88.8349 -157.5247 -51.0815 77.0734 -176.4833 -74.083 32.3602 -14.0053 92.438 -166.1477 80.496 104.3956 -8.9607 -51.6264 -164.9827 39.6553 -73.701 -123.3199 107.8186 2.7116 134.8666 6.0051 -99.1019 26.6454 -102.2161 152.6768 -76.0111 155.1274 50.0203 30.0284 -85.2448 -74.779 169.9478 -65.1044 42.4427 170.0974 32.6576 140.2047 -92.1406 70.1547 -36.1906 144.9315 21.9995 -108.3488 128.7192 153.3373 30.8537 -66.6876 -98.3554 6.3569 108.4122 46.13 150.8422 -107.1025 163.0624 -92.2254 9.8299 -100.8017 5.4378 119.059 -134.7014 -14.7946 91.4449 17.0698 -95.774 146.6634 125.2715 12.4277 -105.1349 74.3792 -44.3565 -175.7086 65.5557 88.4838 -11.9882 -120.396 139.1319 -12.9598 -113.4319 -68.3417 43.0933 29.4235 140.8585 154.3113 -94.2536 -32.8362 62.0047 -143.2977 -48.4568 -63.6623 -178.0032 41.5009 -72.8401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00041 0.00051 0.00064 0.00071 0.00083 0.00108 0.00116 0.00146 0.00175 0.00198 0.00211 0.00250 0.00256 0.00275 0.00286 0.00301 0.00324 0.00344 0.00367 0.00384 0.00424 0.00464 0.00472 0.00480 0.00509 0.00534 0.00560 0.00598 0.00623 0.00682 0.00695 0.00714 0.00740 0.00790 0.00829 0.00874 0.00901 0.00932 0.00981 0.01006 0.01014 0.01053 0.01075 0.01106 0.01115 0.01165 0.01178 0.01215 0.01230 0.01256 0.01287 0.01314 0.01332 0.01340 0.01353 0.01376 0.01399 0.01464 0.01538 0.01572 0.01623 0.01640 0.01660 0.01683 0.01732 0.01784 0.01793 0.01882 0.01900 0.01928 0.01951 0.02101 0.02126 0.02171 0.02378 0.02825 0.03010 0.03729 0.04162 0.04285 0.04400 0.04597 0.04627 0.04925 0.05086 0.05144 0.05462 0.05533 0.05873 0.06216 0.06511 0.06666 0.09076 0.09953 0.10984 0.27449 0.34043 0.36885 0.38586 0.38971 0.40424 0.40791 0.41773 0.42653 0.43079 0.43444 0.43695 0.44272 0.44510 0.44892 0.44981 0.45227 0.45458 0.45733 0.46167 0.46356 0.46967 0.47474 0.49434 0.52579 0.52629 0.52654 0.52678 0.52713 0.52735 0.52889 0.62681 0.71552 Angle between quadratic step and forces= 73.72 degrees. 1 2 3 0.00121820 0.00000361 0.00000000 0.00000499 0.00000137 0.00000137 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 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 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 3.23552 1.85225 1.85552 1.84849 3.48505 3.38976 1.86206 1.85710 1.82419 3.42635 3.38910 1.86880 1.85801 3.56933 3.56489 3.30321 3.39739 1.84930 3.47626 1.82354 1.84495 1.85457 3.54784 3.41253 1.82288 1.86678 3.42279 3.33952 1.85384 1.84099 3.23627 3.39783 1.82373 1.87457 1.85228 1.84846 3.35053 1.86572 1.82381 3.31844 1.87430 1.82411 3.40452 1.84888 1.85203 1.85575 1.86198 3.41370 1.85952 1.82405 1.81606 1.83551 1.82278 2.81185 1.82845 1.72888 1.87256 1.76647 2.03525 1.35489 2.51024 1.89139 2.53220 1.49710 1.79586 1.63849 1.34161 1.67211 1.79230 1.92441 1.72386 1.83612 1.96878 1.82455 1.77826 1.80740 2.86734 2.30445 1.72637 1.50016 1.86537 2.23267 1.71153 1.84769 1.87603 1.77916 2.06102 1.90433 1.85207 2.22393 1.61550 2.16432 1.82692 1.76508 1.76487 1.61834 1.93420 2.14176 1.85973 2.03651 1.85290 1.85279 1.67999 2.00967 1.75523 1.74575 1.83261 1.83052 1.72557 1.62429 1.81602 1.91816 1.83484 3.02306 3.13110 3.02262 2.93715 3.02574 3.15390 2.91008 3.19477 3.09192 3.06392 2.89651 3.09836 3.04515 2.98146 3.04492 3.15421 3.04103 3.06393 3.19299 2.99205 3.24935 3.35684 2.93644 3.28108 3.21372 3.15867 3.21348 3.14213 3.06186 3.25718 3.10188 3.11739 3.14021 3.09333 3.04081 3.11408 -0.88416 -2.77235 1.00124 -0.88694 -1.60908 2.42706 0.29073 -1.95631 -1.14343 0.81683 2.59986 0.66772 -1.16927 3.13169 -1.09912 0.60948 1.46572 1.21944 -3.01136 -1.30276 -0.44653 2.32933 -2.04216 -1.83188 0.07981 0.97831 2.89000 -0.36123 1.55046 -2.74932 -0.89154 1.34519 -3.08021 -1.29299 0.56479 -0.24444 1.61335 -2.89982 1.40492 1.82205 -0.15639 -0.90105 -2.87949 0.69212 -1.28633 -2.15234 1.88179 0.04733 2.35387 0.10481 -1.72965 0.46505 -1.78401 2.66471 -1.32664 2.70748 0.87302 0.52409 -1.48780 -1.30514 2.96615 -1.13629 0.74077 2.96876 0.56998 2.44703 -1.60816 1.22443 -0.63165 2.52953 0.38396 -1.89104 2.24657 2.67624 0.53850 -1.16392 -1.71662 0.11095 1.89215 0.80512 2.63269 -1.86929 2.84598 -1.60964 0.17156 -1.75932 0.09491 2.07797 -2.35098 -0.25822 1.59601 0.29792 -1.67157 2.55976 2.18640 0.21691 -1.83495 1.29816 -0.77417 -3.06669 1.14416 1.54433 -0.20923 -2.10131 2.42831 -0.22619 -1.97976 -1.19279 0.75212 0.51354 2.45844 2.69324 -1.64504 -0.57310 1.08219 -2.50102 -0.84573 -1.11112 -3.10674 0.72433 -1.27130 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.17181 -1.76037 0.09417 2.08294 -2.34571 -0.25771 1.59682 0.29805 -1.67195 2.55983 2.18551 0.21551 -1.83589 1.29975 -0.77383 -3.06551 1.14410 1.54393 -0.20864 -2.10149 2.42913 -0.22629 -1.97886 -1.19272 0.75304 0.51548 2.46124 2.69495 -1.64248 -0.57285 1.08168 -2.50101 -0.84649 -1.11200 -3.10876 0.72335 -1.27342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.005924 0.001219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.393929e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1456.0379671248 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) -0.0491380243 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.663055 0.000000 6.806206 2.128248 0.000000 2.792902 6.016492 5.282716 0.000000 3.077997 5.082575 4.371716 0.982736 0.000000 4.014099 3.451139 2.990235 2.769978 1.793434 0.000000 4.021270 3.858527 3.591846 3.093728 2.209987 0.988924 0.000000 3.223440 6.136422 5.311532 0.965322 1.543073 3.197095 3.743091 0.000000 4.960574 3.144769 2.177907 3.363911 2.400589 0.983216 1.599221 3.664757 0.000000 7.219212 0.978178 1.793786 6.303690 5.394355 3.887810 4.441438 6.299001 3.410138 0.000000 6.968484 1.528111 2.321880 6.176148 5.338906 4.033469 4.716065 6.054476 3.695151 0.978609 0.000000 6.656845 2.995395 0.985359 4.813574 3.937531 2.754225 3.322009 4.878997 1.797820 2.773864 3.240585 0.000000 7.305777 3.365644 1.549442 5.452114 4.571471 3.315104 3.652693 5.617893 2.346922 3.188561 3.851447 0.964977 0.000000 4.403318 4.963802 5.034348 4.179822 3.533343 2.728796 1.747981 5.019603 3.248165 5.710405 6.095313 4.788000 4.867559 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5.313157 6.696313 3.631724 4.088414 4.318715 0.978388 0.000000 3.791496 5.801382 6.827314 5.477448 5.072102 4.536097 4.013003 6.141232 5.373673 6.704879 6.753989 6.967671 7.316861 3.325334 3.083920 2.621658 3.016414 3.689288 2.164814 5.488517 5.845197 4.992625 1.826155 2.422692 2.404306 3.969539 3.562338 3.926641 6.806962 6.460170 7.699198 4.066576 4.540869 4.846070 0.980052 1.553742 0.000000 4.692573 4.099189 5.671531 5.926007 5.352842 4.476645 4.590329 6.156264 5.097749 4.851936 4.556996 6.200331 6.774615 5.035335 4.665410 4.739731 4.013235 4.686799 3.479926 3.912605 3.778895 3.847629 4.462316 5.308619 4.395230 2.757576 3.085118 3.106296 4.126832 3.511970 4.944448 2.780647 3.022992 3.323785 2.856608 1.887415 3.234061 0.000000 3.908238 4.446477 5.731894 5.265577 4.804925 4.232427 4.440502 5.433484 4.946969 5.113603 4.715377 6.167424 6.833014 5.033691 4.850085 4.636665 4.557337 5.331475 4.004290 3.322177 3.363453 3.370927 4.175146 5.018632 3.901644 3.173930 3.605954 3.234943 4.050952 3.544191 4.810363 1.801594 2.149171 2.378111 3.178530 2.264880 3.284555 0.982023 0.000000 4.762834 3.194098 4.770218 5.558351 4.862618 3.738637 3.853616 5.825194 4.267887 4.005524 3.834395 5.306224 5.835053 4.403763 3.995252 4.276863 3.392948 4.117112 3.069304 3.575602 3.398343 3.327373 4.379996 5.290868 4.375972 1.773024 2.185270 2.183891 3.757076 3.296358 4.664897 3.128570 3.101466 3.822328 2.956636 2.118928 3.275573 0.985317 1.559555 0.000000 6.741213 4.133788 5.817967 7.424625 6.822669 5.885315 6.354715 7.329037 6.173230 4.433486 3.778972 6.608663 7.269901 7.265832 6.888988 7.175312 6.126234 6.665744 5.863731 4.296748 3.602573 4.658958 7.118352 8.002818 6.899536 3.995532 4.701808 4.470315 2.739904 1.756044 3.194688 4.152806 3.992354 4.219934 5.575523 4.619771 6.012060 2.784055 3.067710 2.972008 0.000000 5.996532 3.964240 5.689083 6.876763 6.276650 5.338105 5.702687 6.886318 5.739308 4.456847 3.921858 6.409179 7.048301 6.474805 6.088524 6.322886 5.325039 5.898448 4.980780 4.032810 3.505402 4.267395 6.195218 7.066313 6.022008 3.403531 4.021428 3.879822 3.096386 2.211557 3.741128 3.526438 3.495976 3.731284 4.600112 3.639647 5.037690 1.806455 2.185083 2.103443 0.984017 0.000000 0.980167 6.172098 6.511095 3.160803 3.273586 3.948942 4.100968 3.406334 4.883147 6.715020 6.371429 6.493851 7.207194 4.672090 5.072462 3.992389 5.811869 6.730936 5.293722 3.421947 4.200062 3.370040 3.074489 3.678213 2.169608 4.933755 5.243559 4.361415 5.758389 5.696197 6.383573 1.813085 2.207860 2.421537 4.346345 3.989181 3.692096 3.939678 3.076379 4.102941 5.841234 5.123456 0.000000 7.498893 4.130664 5.995580 8.132068 7.462337 6.349391 6.755651 8.085577 6.557185 4.434537 3.902898 6.855370 7.423679 7.572168 7.087993 7.555141 6.112532 6.530087 5.918154 5.051507 4.303508 5.309337 7.609746 8.491897 7.497095 4.123122 4.739226 4.762095 3.212136 2.273636 3.655097 5.006909 4.854279 5.133094 5.807751 4.900373 6.361093 3.214838 3.722556 3.300754 0.965247 1.547828 6.631346 0.000000 0.981898 6.351226 6.210622 1.813146 2.194146 3.415307 3.520117 2.293410 4.301360 6.825730 6.608292 5.961619 6.616836 4.158231 4.816632 3.580707 6.011696 6.953124 5.681843 3.631016 4.555231 3.331116 3.095538 3.606860 2.185248 5.255078 5.512661 4.469469 6.286172 6.439658 6.911903 3.125332 3.105922 3.773910 5.097099 4.916555 4.293478 5.028023 4.267071 4.925680 6.898758 6.217735 1.550728 7.652377 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6521,.3122,-2.4962;-2.4711,.3789,1.7634;-2.435,2.4863,1.4685;1.5783,2.8317,-1.9493;1.064,2.5797,-1.1507;.2569,1.9068,.3026;1.032,1.7433,.8946;.9117,3.0226,-2.621;-.3716,2.4998,.7716;-3.2752,.9056,1.582;-3.5381,.5968,.6914;-1.8689,3.2879,1.3793;-1.7733,3.6313,2.276;2.4226,1.2087,1.8088;2.071,.5284,2.4144;2.9164,.6877,1.1395;1.3485,-1.0444,3.1418;1.4208,-1.444,4.0167;1.7191,-1.6952,2.4976;-1.2894,.8957,-1.8813;-2.1325,.534,-1.5339;-.7927,1.2075,-1.1034;3.6286,-.429,-.0881;4.5902,-.4877,-.1451;3.315,-.1621,-.9905;-.8289,-.4307,1.5425;-.1598,-.6188,2.2336;-.4688,.3344,1.0507;-3.6658,-.2078,-.958;-3.4999,-1.1786,-.8886;-4.4373,-.1072,-1.5291;.2958,-1.1746,-2.5672;-.337,-.4288,-2.4022;.0053,-1.5974,-3.3849;2.2415,-2.5766,1.0578;1.3963,-2.6386,.5689;2.7477,-1.8725,.6011;-.3204,-2.5035,-.2036;-.0783,-2.0866,-1.0591;-.5193,-1.7492,.3982;-3.0286,-2.8636,-.7392;-2.0668,-2.8255,-.5352;1.8553,-.2503,-2.5933;-3.4373,-3.2509,.0448;2.2973,1.2156,-2.3476; 0.3024524 0.2370413 0.2255198 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.26D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22795367489 -1147.22795367 1 1.143312491313e+03 -5.623195661358e+03 1.876651622459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928194 LenY= 15098652044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13726 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 6.56D+01 1.38D+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 1.31D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.92D-02 1.31D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.69D-05 5.81D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.79D-08 1.62D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.72D-11 6.21D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 6.89D-14 2.37D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.78D-15 3.65D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 6.87D-15 6.21D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 1.07D-15 2.14D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.56D-15 3.68D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.16D-15 2.23D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.40D-15 2.64D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 3.53D-15 4.07D-09. 2 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 5.21D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 778 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.686 -0.526 168.338 0.202 0.264 167.723 157.860 -0.297 154.479 1.030 -0.126 157.082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18102.500S Thu Jul 18 21:28:39 2024 -19.12932 -19.12848 -19.12817 -19.12660 -19.12558 -19.12275 -19.12270 -19.12258 -19.12195 -19.11697 -19.11689 -19.11485 -19.11440 -19.11341 -19.11265 -1.03041 -1.02402 -1.02148 -1.02006 -1.01788 -1.01308 -1.01226 -1.00884 -1.00800 -1.00296 -0.99932 -0.99587 -0.99350 -0.99150 -0.98883 -0.54534 -0.54452 -0.54041 -0.53905 -0.53522 -0.53388 -0.53236 -0.53071 -0.52879 -0.52817 -0.52437 -0.52294 -0.52086 -0.51993 -0.51754 -0.44171 -0.43784 -0.42743 -0.42640 -0.41935 -0.41319 -0.40302 -0.40118 -0.39887 -0.39387 -0.39063 -0.38604 -0.37970 -0.37580 -0.36481 -0.33039 -0.32921 -0.32835 -0.32727 -0.32680 -0.32578 -0.32250 -0.32107 -0.32010 -0.31872 -0.31866 -0.31656 -0.31578 -0.31535 -0.31413 -0.00189 0.02731 0.03454 0.03488 0.05812 0.05951 0.06566 0.07816 0.08270 0.09028 0.09935 0.10730 0.10958 0.11203 0.11653 0.11770 0.12143 0.13411 0.13652 0.13985 0.14804 0.15127 0.15392 0.15490 0.16315 0.16529 0.17175 0.17443 0.17864 0.18004 0.18556 0.18682 0.19244 0.19488 0.19939 0.20210 0.20940 0.21386 0.21476 0.22319 0.22563 0.22927 0.23231 0.23554 0.24269 0.24605 0.24890 0.25348 0.25547 0.25814 0.26159 0.26477 0.26928 0.27254 0.27364 0.27590 0.27934 0.28251 0.28404 0.28846 0.28948 0.29086 0.29549 0.29909 0.30148 0.30476 0.30925 0.31732 0.32191 0.32673 0.32830 0.34442 0.35130 0.36524 0.38680 0.39235 0.40234 0.40904 0.42224 0.43558 0.44553 0.46215 0.46479 0.47027 0.48102 0.48806 0.49482 0.50263 0.51541 0.52052 0.53189 0.53862 0.55088 0.55236 0.55451 0.56273 0.56651 0.57356 0.57965 0.58230 0.58717 0.59220 0.59939 0.61052 0.62351 0.62431 0.63305 0.64370 0.65058 0.65348 0.65986 0.67331 0.67924 0.68674 0.69577 0.70179 0.71152 0.72017 0.73176 0.74000 0.93497 0.95068 0.95286 0.96456 0.97523 0.97660 0.98544 0.99346 0.99714 1.00100 1.01100 1.01197 1.02130 1.02206 1.03344 1.03982 1.04475 1.04806 1.05189 1.05409 1.06955 1.07306 1.07440 1.07825 1.08660 1.09052 1.09649 1.09968 1.10619 1.10633 1.11174 1.11389 1.11926 1.12854 1.13512 1.13798 1.14598 1.14829 1.15297 1.16032 1.16907 1.18025 1.18693 1.20044 1.21962 1.24922 1.25196 1.26089 1.26268 1.27703 1.28676 1.29420 1.29935 1.30304 1.31091 1.31667 1.32272 1.32772 1.33599 1.34543 1.35194 1.35811 1.36977 1.37744 1.37830 1.38299 1.38934 1.39743 1.41003 1.41726 1.42151 1.43181 1.43530 1.44655 1.45113 1.46003 1.46935 1.47720 1.48242 1.49557 1.49841 1.51075 1.52230 1.53793 1.54218 1.55440 1.56075 1.57330 1.58564 1.58796 1.60365 1.60731 1.61784 1.62726 1.63011 1.63492 1.64493 1.66148 1.66398 1.66866 1.67191 1.68310 1.69728 1.71496 1.71881 1.73662 1.74589 1.75415 1.75659 1.76544 1.77626 1.79285 1.79349 1.80387 1.81586 1.83489 1.83701 1.84694 1.86786 1.88856 2.02606 2.03417 2.03730 2.04043 2.05034 2.06332 2.06578 2.16030 2.19078 2.23701 2.24839 2.27458 2.28390 2.29175 2.30591 2.32588 2.33317 2.34213 2.35007 2.36708 2.36914 2.39346 2.40385 2.42969 2.44737 2.45798 2.47641 2.49770 2.51615 2.52908 2.55784 2.58124 2.58414 2.59066 2.60047 2.61204 2.62621 2.67387 2.69289 2.70436 2.71153 2.71784 2.72495 2.73632 2.74528 2.75123 2.76041 2.77249 2.78478 2.79557 2.80442 2.82454 2.83644 2.84686 2.85249 2.87193 2.88293 2.91257 2.92418 2.93010 3.06698 3.07672 3.08191 3.08533 3.08779 3.09338 3.09529 3.09619 3.09768 3.10806 3.11138 3.11399 3.11701 3.12636 3.12916 3.13456 3.14059 3.14229 3.14800 3.15211 3.15606 3.15899 3.16440 3.16846 3.17319 3.18426 3.18688 3.19791 3.21545 3.23805 3.29607 3.29981 3.30547 3.30785 3.31510 3.32317 3.32516 3.33197 3.34400 3.34925 3.35689 3.36499 3.37720 3.38202 3.39383 3.67949 3.69443 3.70197 3.70456 3.71801 3.72031 3.72557 3.73254 3.73942 3.74588 3.75639 3.76388 3.77848 3.81439 3.84767 3.90771 3.91518 3.92172 3.92749 3.93053 3.93538 3.94031 3.94304 3.95045 3.95703 3.96179 3.98013 3.98202 4.00045 4.02796 5.00685 5.01258 5.01711 5.02353 5.02929 5.03394 5.03769 5.04436 5.04779 5.05885 5.06526 5.10173 5.16975 5.19441 5.22970 5.36638 5.38848 5.39558 5.40743 5.41511 5.43497 5.44956 5.45225 5.46188 5.46404 5.48739 5.48999 5.51951 5.55202 5.56801 5.65586 5.66245 5.66754 5.67468 5.67962 5.68133 5.69311 5.70590 5.71593 5.73170 5.74918 5.76656 5.77774 5.78450 5.86010 49.87836 49.88700 49.90030 49.90396 49.91578 49.91767 49.92868 49.93187 49.93609 49.94090 49.95477 49.95816 49.96735 49.97618 49.99188 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 -0.776194 0.350918 0.417529 -0.701622 0.396090 -0.903414 0.448877 0.303358 0.454091 -0.747910 0.382799 -0.748942 0.318611 -0.751373 0.374782 0.389379 -0.784158 0.370060 0.395875 -0.811402 0.440384 0.387253 -0.789929 0.340107 0.429189 -0.783624 0.433141 0.384733 -0.771693 0.428758 0.346120 -0.768639 0.424268 0.337406 -0.782076 0.392573 0.404632 -0.815266 0.423713 0.393347 -0.737248 0.408270 0.378522 0.317565 0.401137 -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 0.003465 -0.002174 -0.000446 -0.014192 -0.012802 0.012787 -0.018223 0.016236 -0.020633 0.034251 0.003185 -0.006965 0.015130 0.001794 -0.011413 0.00000 -1.38667508e+00 -1.14417810e+00 5.38558153e-01 1.70686046e+02 -5.25604920e-01 1.68337977e+02 2.02376616e-01 2.64086287e-01 1.67723131e+02 -7.7024 0.0003 0.0006 0.0013 6.5799 13.3310 35.4766 42.8448 43.9884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4094 42.7765 43.9726 44.7945 45.9601 51.8516 56.0048 58.7073 60.7077 62.4843 67.9909 74.4778 80.6480 85.2759 89.6160 98.2225 121.4480 141.7356 151.9204 157.3875 171.8995 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF79/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/ CONF79 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 1456.0379671248 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) -0.0491380243 PCM SMD-Coulomb. 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0.3024524 0.2370413 0.2255198 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.26D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22795367488 -1147.22795367486 0.000000000020 -1147.22795367 2 1.143312474400e+03 -5.623195631573e+03 1.876651609586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928194 LenY= 15098652044 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. PT341.700S Thu Jul 18 21:29:03 2024 -19.12932 -19.12848 -19.12817 -19.12660 -19.12558 -19.12275 -19.12270 -19.12258 -19.12195 -19.11697 -19.11688 -19.11485 -19.11440 -19.11341 -19.11265 -1.03041 -1.02402 -1.02148 -1.02006 -1.01788 -1.01308 -1.01226 -1.00884 -1.00800 -1.00296 -0.99932 -0.99587 -0.99350 -0.99150 -0.98883 -0.54534 -0.54452 -0.54041 -0.53905 -0.53522 -0.53388 -0.53236 -0.53071 -0.52879 -0.52817 -0.52437 -0.52294 -0.52086 -0.51993 -0.51754 -0.44171 -0.43784 -0.42743 -0.42640 -0.41935 -0.41319 -0.40302 -0.40118 -0.39887 -0.39387 -0.39063 -0.38604 -0.37970 -0.37580 -0.36481 -0.33039 -0.32921 -0.32835 -0.32727 -0.32680 -0.32578 -0.32250 -0.32107 -0.32010 -0.31872 -0.31866 -0.31656 -0.31578 -0.31535 -0.31413 -0.00189 0.02731 0.03454 0.03488 0.05812 0.05951 0.06566 0.07816 0.08270 0.09028 0.09935 0.10730 0.10958 0.11203 0.11653 0.11770 0.12143 0.13411 0.13652 0.13985 0.14804 0.15127 0.15392 0.15490 0.16315 0.16529 0.17175 0.17443 0.17864 0.18004 0.18556 0.18682 0.19244 0.19488 0.19939 0.20210 0.20940 0.21386 0.21476 0.22319 0.22563 0.22927 0.23231 0.23554 0.24269 0.24605 0.24890 0.25348 0.25547 0.25814 0.26159 0.26477 0.26928 0.27254 0.27364 0.27590 0.27934 0.28251 0.28404 0.28846 0.28948 0.29086 0.29549 0.29909 0.30148 0.30476 0.30925 0.31732 0.32191 0.32673 0.32830 0.34442 0.35130 0.36524 0.38680 0.39235 0.40234 0.40904 0.42224 0.43558 0.44553 0.46215 0.46479 0.47027 0.48102 0.48806 0.49482 0.50263 0.51541 0.52052 0.53189 0.53862 0.55088 0.55236 0.55452 0.56273 0.56651 0.57356 0.57965 0.58230 0.58717 0.59220 0.59939 0.61052 0.62351 0.62431 0.63305 0.64370 0.65058 0.65348 0.65986 0.67331 0.67924 0.68674 0.69577 0.70179 0.71152 0.72017 0.73176 0.74000 0.93497 0.95068 0.95286 0.96456 0.97523 0.97660 0.98544 0.99346 0.99714 1.00100 1.01100 1.01197 1.02130 1.02206 1.03344 1.03982 1.04475 1.04806 1.05189 1.05409 1.06955 1.07306 1.07440 1.07825 1.08660 1.09052 1.09649 1.09968 1.10619 1.10633 1.11174 1.11389 1.11926 1.12854 1.13512 1.13798 1.14598 1.14829 1.15297 1.16032 1.16907 1.18025 1.18693 1.20044 1.21962 1.24922 1.25196 1.26089 1.26268 1.27703 1.28676 1.29420 1.29935 1.30304 1.31091 1.31667 1.32272 1.32772 1.33599 1.34543 1.35194 1.35811 1.36977 1.37744 1.37830 1.38299 1.38934 1.39743 1.41003 1.41726 1.42151 1.43181 1.43530 1.44655 1.45113 1.46003 1.46935 1.47720 1.48242 1.49557 1.49841 1.51075 1.52230 1.53793 1.54218 1.55440 1.56075 1.57330 1.58564 1.58796 1.60365 1.60731 1.61784 1.62726 1.63011 1.63492 1.64493 1.66148 1.66398 1.66867 1.67191 1.68310 1.69728 1.71496 1.71881 1.73662 1.74589 1.75415 1.75659 1.76544 1.77626 1.79285 1.79349 1.80387 1.81586 1.83489 1.83701 1.84694 1.86786 1.88856 2.02606 2.03417 2.03730 2.04043 2.05034 2.06332 2.06578 2.16030 2.19078 2.23701 2.24839 2.27458 2.28390 2.29175 2.30591 2.32588 2.33317 2.34213 2.35007 2.36708 2.36914 2.39346 2.40385 2.42969 2.44737 2.45798 2.47641 2.49770 2.51615 2.52908 2.55784 2.58124 2.58414 2.59066 2.60047 2.61204 2.62621 2.67387 2.69289 2.70436 2.71153 2.71784 2.72495 2.73632 2.74528 2.75123 2.76041 2.77249 2.78478 2.79557 2.80442 2.82454 2.83644 2.84686 2.85249 2.87193 2.88293 2.91257 2.92418 2.93010 3.06698 3.07672 3.08191 3.08533 3.08779 3.09338 3.09529 3.09619 3.09768 3.10806 3.11138 3.11399 3.11701 3.12636 3.12916 3.13456 3.14059 3.14229 3.14800 3.15211 3.15606 3.15899 3.16440 3.16846 3.17319 3.18426 3.18688 3.19791 3.21545 3.23805 3.29607 3.29981 3.30547 3.30785 3.31510 3.32317 3.32516 3.33197 3.34400 3.34925 3.35689 3.36499 3.37720 3.38202 3.39383 3.67949 3.69443 3.70197 3.70456 3.71801 3.72031 3.72557 3.73254 3.73942 3.74588 3.75639 3.76388 3.77848 3.81439 3.84767 3.90771 3.91518 3.92172 3.92749 3.93053 3.93538 3.94031 3.94304 3.95045 3.95703 3.96179 3.98013 3.98202 4.00045 4.02796 5.00685 5.01258 5.01711 5.02353 5.02929 5.03394 5.03769 5.04436 5.04779 5.05885 5.06526 5.10173 5.16975 5.19441 5.22970 5.36638 5.38848 5.39558 5.40743 5.41511 5.43497 5.44956 5.45225 5.46188 5.46404 5.48739 5.48999 5.51951 5.55202 5.56801 5.65586 5.66245 5.66754 5.67468 5.67962 5.68133 5.69311 5.70590 5.71593 5.73170 5.74918 5.76656 5.77774 5.78450 5.86010 49.87836 49.88700 49.90030 49.90396 49.91578 49.91767 49.92868 49.93187 49.93609 49.94090 49.95477 49.95816 49.96735 49.97618 49.99188 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 -0.776194 0.350918 0.417529 -0.701621 0.396089 -0.903415 0.448877 0.303358 0.454092 -0.747910 0.382800 -0.748942 0.318611 -0.751374 0.374782 0.389379 -0.784158 0.370060 0.395875 -0.811402 0.440384 0.387253 -0.789929 0.340107 0.429189 -0.783624 0.433141 0.384733 -0.771692 0.428758 0.346119 -0.768639 0.424268 0.337406 -0.782075 0.392573 0.404632 -0.815265 0.423712 0.393346 -0.737247 0.408269 0.378522 0.317565 0.401137 -0.00000 -3.5246 -2.9082 1.3689 4.7701 -104.6142 -122.7107 -88.5308 1.8077 13.1954 0.8863 0.6710 -17.4255 16.7544 1.8077 13.1954 0.8863 -12.4160 7.7330 43.2925 -44.4280 -56.2245 -24.9259 -23.9560 -24.8895 26.1524 11.1660 -2602.3329 -2420.8913 -1461.7580 50.8076 276.7641 71.7790 49.2770 183.8568 -17.0987 -1047.0716 -992.2129 -524.1728 -55.3566 -97.6320 -97.6984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2279537 RMSD=7.698e-09 Dipole=0.9061248,-0.8235517,-1.422237 Quadrupole=14.7693413,-12.0173729,-2.7519685,5.4752925,6.5792318,1.336722 PG=C01 [X(H30O15)] 0 -0.2664802651 -0.061817265 3.6434421791 0 0.4542811426 0.7623770934 -2.9290394112 0 0.0793744813 2.8159683462 -2.5147378483 0 -0.5341978346 2.5625132595 2.7260996147 0 -0.6422226933 2.3529014511 1.772075036 0 -0.8732516569 1.7335941255 0.1048946265 0 -1.7671749747 1.3168122034 0.176756268 0 0.3299255883 2.9883012982 2.7880816198 0 -0.900732799 2.4037665208 -0.6140120824 0 1.0004526304 1.4878105368 -3.2927353636 0 1.8581133985 1.3593092857 -2.8393248673 0 -0.4643506916 3.4587739534 -2.0027836 0 -1.2182175708 3.6609221841 -2.5702350005 0 -3.2096987796 0.3539902981 0.3947838581 0 -3.1916538251 -0.2850846808 -0.3430685568 0 -2.9732051919 -0.1903332973 1.1764014705 0 -2.7642329446 -1.7062015468 -1.4930726133 0 -3.2947239307 -2.2108135544 -2.1211288779 0 -2.4248278298 -2.3482424016 -0.8234048589 0 1.9256029258 1.3955757642 0.5897756653 0 2.3766488847 1.2139036793 -0.2622442417 0 0.9789824028 1.4827139337 0.3767074589 0 -2.3625758294 -1.2962926601 2.4667571396 0 -2.9810210935 -1.5822613487 3.1502217707 0 -1.6107998654 -0.8569897498 2.9420149037 0 -0.3356798077 -0.3940919657 -1.7291834733 0 -1.2152452574 -0.8202369682 -1.8035038093 0 -0.4575716677 0.3111947009 -1.0624605862 0 3.2559206972 0.8091512932 -1.7775161824 0 3.3454908789 -0.1738837242 -1.7967700755 0 4.1496365838 1.1621752565 -1.8674893764 0 1.8123785029 -0.9057647524 1.9898963249 0 1.9510486785 -0.0520159987 1.5044839139 0 2.6702290949 -1.1457327312 2.3617430471 0 -1.6010273704 -3.1563860378 0.5149722486 0 -0.6684421276 -2.9514182424 0.3016290414 0 -1.8325581019 -2.5497265228 1.2490430334 0 1.0110211854 -2.3095885043 -0.2726475268 0 1.3043243202 -1.8677948891 0.5538879736 0 0.5529531013 -1.6051784573 -0.7872633974 0 3.3534445462 -1.928573737 -1.7282720643 0 2.5355402184 -2.1518581238 -1.2288070179 0 0.5006777315 -0.3962030798 3.1331661055 0 3.2163963377 -2.2925217463 -2.6117098516 0 -0.3519743962 0.877283441 3.3697562088 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:-.2665,-.0618,3.6434;.4543,.7624,-2.929;.0794,2.816,-2.5147;-.5342,2.5625,2.7261;-.6422,2.3529,1.7721;-.8733,1.7336,.1049;-1.7672,1.3168,.1768;.3299,2.9883,2.7881;-.9007,2.4038,-.614;1.0005,1.4878,-3.2927;1.8581,1.3593,-2.8393;-.4644,3.4588,-2.0028;-1.2182,3.6609,-2.5702;-3.2097,.354,.3948;-3.1917,-.2851,-.3431;-2.9732,-.1903,1.1764;-2.7642,-1.7062,-1.4931;-3.2947,-2.2108,-2.1211;-2.4248,-2.3482,-.8234;1.9256,1.3956,.5898;2.3766,1.2139,-.2622;.979,1.4827,.3767;-2.3626,-1.2963,2.4668;-2.981,-1.5823,3.1502;-1.6108,-.857,2.942;-.3357,-.3941,-1.7292;-1.2152,-.8202,-1.8035;-.4576,.3112,-1.0625;3.2559,.8092,-1.7775;3.3455,-.1739,-1.7968;4.1496,1.1622,-1.8675;1.8124,-.9058,1.9899;1.951,-.052,1.5045;2.6702,-1.1457,2.3617;-1.601,-3.1564,.515;-.6684,-2.9514,.3016;-1.8326,-2.5497,1.249;1.011,-2.3096,-.2726;1.3043,-1.8678,.5539;.553,-1.6052,-.7873;3.3534,-1.9286,-1.7283;2.5355,-2.1519,-1.2288;.5007,-.3962,3.1332;3.2164,-2.2925,-2.6117;-.352,.8773,3.3698; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF79/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/ CONF79 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 1456.0379671248 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) -0.0491380243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.663055 0.000000 6.806206 2.128248 0.000000 2.792902 6.016492 5.282716 0.000000 3.077997 5.082575 4.371716 0.982736 0.000000 4.014099 3.451139 2.990235 2.769978 1.793434 0.000000 4.021270 3.858527 3.591846 3.093728 2.209987 0.988924 0.000000 3.223440 6.136422 5.311532 0.965322 1.543073 3.197095 3.743091 0.000000 4.960574 3.144769 2.177907 3.363911 2.400589 0.983216 1.599221 3.664757 0.000000 7.219212 0.978178 1.793786 6.303690 5.394355 3.887810 4.441438 6.299001 3.410138 0.000000 6.968484 1.528111 2.321880 6.176148 5.338906 4.033469 4.716065 6.054476 3.695151 0.978609 0.000000 6.656845 2.995395 0.985359 4.813574 3.937531 2.754225 3.322009 4.878997 1.797820 2.773864 3.240585 0.000000 7.305777 3.365644 1.549442 5.452114 4.571471 3.315104 3.652693 5.617893 2.346922 3.188561 3.851447 0.964977 0.000000 4.403318 4.963802 5.034348 4.179822 3.533343 2.728796 1.747981 5.019603 3.248165 5.710405 6.095313 4.788000 4.867559 0.000000 4.949622 4.590998 5.003229 4.958899 4.234667 3.106561 2.205772 5.737654 3.542831 5.423785 5.868175 4.920296 4.942235 0.976304 0.000000 3.664583 5.432307 5.655139 3.991051 3.500907 3.042931 2.173773 4.859208 3.772277 6.211224 6.470633 5.451381 5.652383 0.981399 1.538014 0.000000 5.943614 4.302873 5.438743 6.402843 5.624983 4.238101 3.594588 7.066856 4.597523 5.254841 5.707525 5.676816 5.688274 2.829635 1.877437 3.076949 0.000000 6.857020 4.852589 6.066960 7.341715 6.558986 5.135860 4.478596 8.016809 5.412665 5.788007 6.309779 6.337921 6.244266 3.593781 2.623081 3.880647 0.964629 0.000000 5.462502 4.732750 5.983369 6.347360 5.658176 4.464361 3.855575 7.007867 4.994827 5.704861 6.012775 6.241462 6.373177 3.066279 2.252857 2.992744 0.987860 1.568341 0.000000 4.031638 3.866237 3.881247 3.460671 2.984633 2.860586 3.716638 3.148890 3.233222 3.992280 3.429956 4.085343 5.000107 5.243496 5.466364 5.182428 5.996152 6.899772 5.910965 0.000000 4.885487 3.318308 3.594135 4.384287 3.814362 3.311604 4.168284 4.079467 3.504389 3.339583 2.632749 4.017487 4.923189 5.690204 5.767104 5.715113 6.039091 6.881033 6.004828 0.981012 0.000000 3.822082 3.423764 3.308673 2.995885 2.309239 1.888808 2.758421 2.915955 2.315857 3.669509 3.336310 3.413210 4.272792 4.338133 4.586654 4.365591 5.260886 6.176237 5.263309 0.974208 1.560125 0.000000 2.702246 6.425529 6.905730 4.277921 4.093753 4.120279 3.525184 5.070558 5.031755 7.227236 7.281548 6.796375 7.159247 2.781029 3.099199 1.805833 4.001200 4.770110 3.454799 5.399786 6.017374 4.822572 0.000000 3.150198 7.365870 7.797577 4.831768 4.780667 4.971077 4.326609 5.655401 5.863913 8.172464 8.242859 7.635387 7.957517 3.375471 3.732306 2.415262 4.650004 5.317953 4.084824 6.284772 6.940324 5.724341 0.965079 0.000000 1.712161 6.430878 6.791426 3.591475 3.551099 3.912078 3.520870 4.310032 4.876685 7.154638 7.097128 6.662672 7.137965 3.242119 3.690250 2.327653 4.660640 5.504895 4.130964 4.807622 5.518661 4.331511 0.991980 1.564249 0.000000 5.383336 1.844211 3.330744 5.350745 4.460802 2.860048 2.934106 5.682367 3.064458 2.787741 3.019861 3.864711 4.234310 3.651144 3.176442 3.929438 2.770424 3.494287 3.000613 3.700525 3.477684 3.112156 4.746387 5.676105 4.864185 0.000000 5.580733 2.561019 3.924778 5.694219 4.814761 3.206399 2.965305 6.162400 3.450798 3.529052 3.907541 4.348964 4.546281 3.192041 2.515045 3.516680 1.811260 2.521670 2.181395 4.527973 4.406236 3.856363 4.447260 5.313948 4.762117 0.980183 0.000000 4.724529 2.125831 2.944709 4.407663 3.498179 1.886459 2.064458 4.755389 2.185487 2.912797 3.101320 3.285043 3.751352 3.114418 2.889339 3.404768 3.094511 3.940906 3.316602 3.096012 3.080266 2.346774 4.320698 5.263047 4.327865 0.978165 1.550275 0.000000 6.523242 3.029419 3.829002 6.141810 5.493477 4.631213 5.413722 5.844213 4.601555 2.800643 1.839559 4.572927 5.364598 6.835956 6.695238 6.966104 6.530709 7.221440 6.568894 2.778077 1.798052 3.206059 7.349439 8.300657 6.981044 3.788103 4.758877 3.814353 0.000000 6.531065 3.243102 4.485779 6.557149 5.918037 5.005256 5.679466 6.333555 5.106233 3.240115 2.376950 5.268163 6.010942 6.931960 6.697751 6.983261 6.306263 6.953182 6.242744 3.189810 2.284596 3.615063 7.212454 8.153589 6.891120 3.688371 4.606314 3.903562 0.987295 0.000000 7.167330 3.865537 4.440833 6.708227 6.134018 5.426438 6.261910 6.292795 5.349671 3.471991 2.496879 5.155730 5.962503 7.741502 7.636293 7.863169 7.494622 8.176790 7.525738 3.322492 2.392274 3.897719 8.199919 9.140877 7.771164 4.749648 5.719791 4.753799 0.965116 1.560995 0.000000 2.787134 5.368711 6.094779 4.251749 4.085513 4.210945 4.586996 4.242466 5.009422 5.856161 5.334232 6.338311 7.129792 5.417806 5.555926 4.906672 5.806647 6.684772 5.286712 2.696169 3.143809 3.000293 4.220208 4.978020 3.553457 4.325219 4.854246 3.993814 4.383851 4.150292 4.961711 0.000000 3.081018 4.749703 5.280402 3.808485 3.546870 3.622696 4.178725 3.676845 4.318744 5.127184 4.568277 5.519124 6.358734 5.294298 5.469475 4.937109 5.827140 6.732281 5.462602 1.712560 2.214727 2.138268 4.591465 5.419909 3.924442 3.975267 4.643098 3.538725 3.635358 3.585749 4.204551 0.991837 0.000000 3.382586 6.045138 6.796151 4.914488 4.853915 5.093147 5.525292 4.769594 5.848575 6.457308 5.829741 7.076451 7.908752 6.379001 6.512940 5.845184 6.686337 7.537321 6.127871 3.186312 3.541099 3.702623 5.036151 5.722664 4.329815 5.131874 5.705448 4.861167 4.614984 4.323621 5.039989 0.965278 1.564714 0.000000 4.598336 5.607336 6.904485 6.223586 5.731654 4.960819 4.489042 6.830285 5.716670 6.544837 6.603671 7.168784 7.492712 3.863290 3.392742 3.334341 2.736481 3.272880 1.767200 5.758739 5.960319 5.310067 2.801672 3.365530 3.343330 3.777249 3.313873 3.977424 6.676147 6.221536 7.576030 4.346497 4.820113 5.069213 0.000000 4.436111 5.048762 6.461726 6.024908 5.504426 4.693612 4.409149 6.516092 5.437864 5.950749 5.901817 6.814876 7.230000 4.170418 3.727139 3.701452 3.027186 3.649056 2.171270 5.070351 5.190418 4.730874 3.208942 3.916260 3.499472 3.282506 3.045080 3.542577 5.819394 5.313157 6.696313 3.631724 4.088414 4.318715 0.978388 0.000000 3.791496 5.801382 6.827314 5.477448 5.072102 4.536097 4.013003 6.141232 5.373673 6.704879 6.753989 6.967671 7.316861 3.325334 3.083920 2.621658 3.016414 3.689288 2.164814 5.488517 5.845197 4.992625 1.826155 2.422692 2.404306 3.969539 3.562338 3.926641 6.806962 6.460170 7.699198 4.066576 4.540869 4.846070 0.980052 1.553742 0.000000 4.692573 4.099189 5.671531 5.926007 5.352842 4.476645 4.590329 6.156264 5.097749 4.851936 4.556996 6.200331 6.774615 5.035335 4.665410 4.739731 4.013235 4.686799 3.479926 3.912605 3.778895 3.847629 4.462316 5.308619 4.395230 2.757576 3.085118 3.106296 4.126832 3.511970 4.944448 2.780647 3.022992 3.323785 2.856608 1.887415 3.234061 0.000000 3.908238 4.446477 5.731894 5.265577 4.804925 4.232427 4.440502 5.433484 4.946969 5.113603 4.715377 6.167424 6.833014 5.033691 4.850085 4.636665 4.557337 5.331475 4.004290 3.322177 3.363453 3.370927 4.175146 5.018632 3.901644 3.173930 3.605954 3.234943 4.050952 3.544191 4.810363 1.801594 2.149171 2.378111 3.178530 2.264880 3.284555 0.982023 0.000000 4.762834 3.194098 4.770218 5.558351 4.862618 3.738637 3.853616 5.825194 4.267887 4.005524 3.834395 5.306224 5.835053 4.403763 3.995252 4.276863 3.392948 4.117112 3.069304 3.575602 3.398343 3.327373 4.379996 5.290868 4.375972 1.773024 2.185270 2.183891 3.757076 3.296358 4.664897 3.128570 3.101466 3.822328 2.956636 2.118928 3.275573 0.985317 1.559555 0.000000 6.741213 4.133788 5.817967 7.424625 6.822669 5.885315 6.354715 7.329037 6.173230 4.433486 3.778972 6.608663 7.269901 7.265832 6.888988 7.175312 6.126234 6.665744 5.863731 4.296748 3.602573 4.658958 7.118352 8.002818 6.899536 3.995532 4.701808 4.470315 2.739904 1.756044 3.194688 4.152806 3.992354 4.219934 5.575523 4.619771 6.012060 2.784055 3.067710 2.972008 0.000000 5.996532 3.964240 5.689083 6.876763 6.276650 5.338105 5.702687 6.886318 5.739308 4.456847 3.921858 6.409179 7.048301 6.474805 6.088524 6.322886 5.325039 5.898448 4.980780 4.032810 3.505402 4.267395 6.195218 7.066313 6.022008 3.403531 4.021428 3.879822 3.096386 2.211557 3.741128 3.526438 3.495976 3.731284 4.600112 3.639647 5.037690 1.806455 2.185083 2.103443 0.984017 0.000000 0.980167 6.172098 6.511095 3.160803 3.273586 3.948942 4.100968 3.406334 4.883147 6.715020 6.371429 6.493851 7.207194 4.672090 5.072462 3.992389 5.811869 6.730936 5.293722 3.421947 4.200062 3.370040 3.074489 3.678213 2.169608 4.933755 5.243559 4.361415 5.758389 5.696197 6.383573 1.813085 2.207860 2.421537 4.346345 3.989181 3.692096 3.939678 3.076379 4.102941 5.841234 5.123456 0.000000 7.498893 4.130664 5.995580 8.132068 7.462337 6.349391 6.755651 8.085577 6.557185 4.434537 3.902898 6.855370 7.423679 7.572168 7.087993 7.555141 6.112532 6.530087 5.918154 5.051507 4.303508 5.309337 7.609746 8.491897 7.497095 4.123122 4.739226 4.762095 3.212136 2.273636 3.655097 5.006909 4.854279 5.133094 5.807751 4.900373 6.361093 3.214838 3.722556 3.300754 0.965247 1.547828 6.631346 0.000000 0.981898 6.351226 6.210622 1.813146 2.194146 3.415307 3.520117 2.293410 4.301360 6.825730 6.608292 5.961619 6.616836 4.158231 4.816632 3.580707 6.011696 6.953124 5.681843 3.631016 4.555231 3.331116 3.095538 3.606860 2.185248 5.255078 5.512661 4.469469 6.286172 6.439658 6.911903 3.125332 3.105922 3.773910 5.097099 4.916555 4.293478 5.028023 4.267071 4.925680 6.898758 6.217735 1.550728 7.652377 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6521,.3122,-2.4962;-2.4711,.3789,1.7634;-2.435,2.4863,1.4685;1.5783,2.8317,-1.9493;1.064,2.5797,-1.1507;.2569,1.9068,.3026;1.032,1.7433,.8946;.9117,3.0226,-2.621;-.3716,2.4998,.7716;-3.2752,.9056,1.582;-3.5381,.5968,.6914;-1.8689,3.2879,1.3793;-1.7733,3.6313,2.276;2.4226,1.2087,1.8088;2.071,.5284,2.4144;2.9164,.6877,1.1395;1.3485,-1.0444,3.1418;1.4208,-1.444,4.0167;1.7191,-1.6952,2.4976;-1.2894,.8957,-1.8813;-2.1325,.534,-1.5339;-.7927,1.2075,-1.1034;3.6286,-.429,-.0881;4.5902,-.4877,-.1451;3.315,-.1621,-.9905;-.8289,-.4307,1.5425;-.1598,-.6188,2.2336;-.4688,.3344,1.0507;-3.6658,-.2078,-.958;-3.4999,-1.1786,-.8886;-4.4373,-.1072,-1.5291;.2958,-1.1746,-2.5672;-.337,-.4288,-2.4022;.0053,-1.5974,-3.3849;2.2415,-2.5766,1.0578;1.3963,-2.6386,.5689;2.7477,-1.8725,.6011;-.3204,-2.5035,-.2036;-.0783,-2.0866,-1.0591;-.5193,-1.7492,.3982;-3.0286,-2.8636,-.7392;-2.0668,-2.8255,-.5352;1.8553,-.2503,-2.5933;-3.4373,-3.2509,.0448;2.2973,1.2156,-2.3476; 0.3024524 0.2370413 0.2255198 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.26D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22795367488 -1147.22795367493 -0.000000000051 -1147.22795367 2 1.143312474400e+03 -5.623195631573e+03 1.876651609586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928194 LenY= 15098652044 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. PT16331.700S Thu Jul 18 21:47:16 2024 -19.12932 -19.12848 -19.12817 -19.12660 -19.12558 -19.12275 -19.12270 -19.12258 -19.12195 -19.11697 -19.11688 -19.11485 -19.11440 -19.11341 -19.11265 -1.03041 -1.02402 -1.02148 -1.02006 -1.01788 -1.01308 -1.01226 -1.00884 -1.00800 -1.00296 -0.99932 -0.99587 -0.99350 -0.99150 -0.98883 -0.54534 -0.54452 -0.54041 -0.53905 -0.53522 -0.53388 -0.53236 -0.53071 -0.52879 -0.52817 -0.52437 -0.52294 -0.52086 -0.51993 -0.51754 -0.44171 -0.43784 -0.42743 -0.42640 -0.41935 -0.41319 -0.40302 -0.40118 -0.39887 -0.39387 -0.39063 -0.38604 -0.37970 -0.37580 -0.36481 -0.33039 -0.32921 -0.32835 -0.32727 -0.32680 -0.32578 -0.32250 -0.32107 -0.32010 -0.31872 -0.31866 -0.31656 -0.31578 -0.31535 -0.31413 -0.00189 0.02731 0.03454 0.03488 0.05812 0.05951 0.06566 0.07816 0.08270 0.09028 0.09935 0.10730 0.10958 0.11203 0.11653 0.11770 0.12143 0.13411 0.13652 0.13985 0.14804 0.15127 0.15392 0.15490 0.16315 0.16529 0.17175 0.17443 0.17864 0.18004 0.18556 0.18682 0.19244 0.19488 0.19939 0.20210 0.20940 0.21386 0.21476 0.22319 0.22563 0.22927 0.23231 0.23554 0.24269 0.24605 0.24890 0.25348 0.25547 0.25814 0.26159 0.26477 0.26928 0.27254 0.27364 0.27590 0.27934 0.28251 0.28404 0.28846 0.28948 0.29086 0.29549 0.29909 0.30148 0.30476 0.30925 0.31732 0.32191 0.32673 0.32830 0.34442 0.35130 0.36524 0.38680 0.39235 0.40234 0.40904 0.42224 0.43558 0.44553 0.46215 0.46479 0.47027 0.48102 0.48806 0.49482 0.50263 0.51541 0.52052 0.53189 0.53862 0.55088 0.55236 0.55452 0.56273 0.56651 0.57356 0.57965 0.58230 0.58717 0.59220 0.59939 0.61052 0.62351 0.62431 0.63305 0.64370 0.65058 0.65348 0.65986 0.67331 0.67924 0.68674 0.69577 0.70179 0.71152 0.72017 0.73176 0.74000 0.93497 0.95068 0.95286 0.96456 0.97523 0.97660 0.98544 0.99346 0.99714 1.00100 1.01100 1.01197 1.02130 1.02206 1.03344 1.03982 1.04475 1.04806 1.05189 1.05409 1.06955 1.07306 1.07440 1.07825 1.08660 1.09052 1.09649 1.09968 1.10619 1.10633 1.11174 1.11389 1.11926 1.12854 1.13512 1.13798 1.14598 1.14829 1.15297 1.16032 1.16907 1.18025 1.18693 1.20044 1.21962 1.24922 1.25196 1.26089 1.26268 1.27703 1.28676 1.29420 1.29935 1.30304 1.31091 1.31667 1.32272 1.32772 1.33599 1.34543 1.35194 1.35811 1.36977 1.37744 1.37830 1.38299 1.38934 1.39743 1.41003 1.41726 1.42151 1.43181 1.43530 1.44655 1.45113 1.46003 1.46935 1.47720 1.48242 1.49557 1.49841 1.51075 1.52230 1.53793 1.54218 1.55440 1.56075 1.57330 1.58564 1.58796 1.60365 1.60731 1.61784 1.62726 1.63011 1.63492 1.64493 1.66148 1.66398 1.66867 1.67191 1.68310 1.69728 1.71496 1.71881 1.73662 1.74589 1.75415 1.75659 1.76544 1.77626 1.79285 1.79349 1.80387 1.81586 1.83489 1.83701 1.84694 1.86786 1.88856 2.02606 2.03417 2.03730 2.04043 2.05034 2.06332 2.06578 2.16030 2.19078 2.23701 2.24839 2.27458 2.28390 2.29175 2.30591 2.32588 2.33317 2.34213 2.35007 2.36708 2.36914 2.39346 2.40385 2.42969 2.44737 2.45798 2.47641 2.49770 2.51615 2.52908 2.55784 2.58124 2.58414 2.59066 2.60047 2.61204 2.62621 2.67387 2.69289 2.70436 2.71153 2.71784 2.72495 2.73632 2.74528 2.75123 2.76041 2.77249 2.78478 2.79557 2.80442 2.82454 2.83644 2.84686 2.85249 2.87193 2.88293 2.91257 2.92418 2.93010 3.06698 3.07672 3.08191 3.08533 3.08779 3.09338 3.09529 3.09619 3.09768 3.10806 3.11138 3.11399 3.11701 3.12636 3.12916 3.13456 3.14059 3.14229 3.14800 3.15211 3.15606 3.15899 3.16440 3.16846 3.17319 3.18426 3.18688 3.19791 3.21545 3.23805 3.29607 3.29981 3.30547 3.30785 3.31510 3.32317 3.32516 3.33197 3.34400 3.34925 3.35689 3.36499 3.37720 3.38202 3.39383 3.67949 3.69443 3.70197 3.70456 3.71801 3.72031 3.72557 3.73254 3.73942 3.74588 3.75639 3.76388 3.77848 3.81439 3.84767 3.90771 3.91518 3.92172 3.92749 3.93053 3.93538 3.94031 3.94304 3.95045 3.95703 3.96179 3.98013 3.98202 4.00045 4.02796 5.00685 5.01258 5.01711 5.02353 5.02929 5.03394 5.03769 5.04436 5.04779 5.05885 5.06526 5.10173 5.16975 5.19441 5.22970 5.36638 5.38848 5.39558 5.40743 5.41511 5.43497 5.44956 5.45225 5.46188 5.46404 5.48739 5.48999 5.51951 5.55202 5.56801 5.65586 5.66245 5.66754 5.67468 5.67962 5.68133 5.69311 5.70590 5.71593 5.73170 5.74918 5.76656 5.77774 5.78450 5.86010 49.87836 49.88700 49.90030 49.90396 49.91578 49.91767 49.92868 49.93187 49.93609 49.94090 49.95477 49.95816 49.96735 49.97618 49.99188 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 -0.776194 0.350918 0.417529 -0.701621 0.396089 -0.903415 0.448877 0.303358 0.454092 -0.747910 0.382800 -0.748942 0.318611 -0.751374 0.374782 0.389379 -0.784158 0.370060 0.395875 -0.811402 0.440384 0.387253 -0.789929 0.340107 0.429189 -0.783624 0.433141 0.384733 -0.771692 0.428758 0.346119 -0.768639 0.424268 0.337406 -0.782075 0.392573 0.404632 -0.815265 0.423712 0.393346 -0.737247 0.408269 0.378522 0.317565 0.401137 -0.00000 -3.5246 -2.9082 1.3689 4.7701 -104.6142 -122.7107 -88.5308 1.8077 13.1954 0.8863 0.6710 -17.4255 16.7544 1.8077 13.1954 0.8863 -12.4160 7.7330 43.2925 -44.4280 -56.2245 -24.9259 -23.9560 -24.8895 26.1524 11.1660 -2602.3329 -2420.8913 -1461.7580 50.8076 276.7641 71.7790 49.2770 183.8568 -17.0987 -1047.0716 -992.2129 -524.1728 -55.3566 -97.6320 -97.6984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2279537 RMSD=7.698e-09 Dipole=0.9061248,-0.8235517,-1.422237 Quadrupole=14.7693413,-12.0173729,-2.7519685,5.4752925,6.5792318,1.336722 PG=C01 [X(H30O15)] 0 -0.2664802651 -0.061817265 3.6434421791 0 0.4542811426 0.7623770934 -2.9290394112 0 0.0793744813 2.8159683462 -2.5147378483 0 -0.5341978346 2.5625132595 2.7260996147 0 -0.6422226933 2.3529014511 1.772075036 0 -0.8732516569 1.7335941255 0.1048946265 0 -1.7671749747 1.3168122034 0.176756268 0 0.3299255883 2.9883012982 2.7880816198 0 -0.900732799 2.4037665208 -0.6140120824 0 1.0004526304 1.4878105368 -3.2927353636 0 1.8581133985 1.3593092857 -2.8393248673 0 -0.4643506916 3.4587739534 -2.0027836 0 -1.2182175708 3.6609221841 -2.5702350005 0 -3.2096987796 0.3539902981 0.3947838581 0 -3.1916538251 -0.2850846808 -0.3430685568 0 -2.9732051919 -0.1903332973 1.1764014705 0 -2.7642329446 -1.7062015468 -1.4930726133 0 -3.2947239307 -2.2108135544 -2.1211288779 0 -2.4248278298 -2.3482424016 -0.8234048589 0 1.9256029258 1.3955757642 0.5897756653 0 2.3766488847 1.2139036793 -0.2622442417 0 0.9789824028 1.4827139337 0.3767074589 0 -2.3625758294 -1.2962926601 2.4667571396 0 -2.9810210935 -1.5822613487 3.1502217707 0 -1.6107998654 -0.8569897498 2.9420149037 0 -0.3356798077 -0.3940919657 -1.7291834733 0 -1.2152452574 -0.8202369682 -1.8035038093 0 -0.4575716677 0.3111947009 -1.0624605862 0 3.2559206972 0.8091512932 -1.7775161824 0 3.3454908789 -0.1738837242 -1.7967700755 0 4.1496365838 1.1621752565 -1.8674893764 0 1.8123785029 -0.9057647524 1.9898963249 0 1.9510486785 -0.0520159987 1.5044839139 0 2.6702290949 -1.1457327312 2.3617430471 0 -1.6010273704 -3.1563860378 0.5149722486 0 -0.6684421276 -2.9514182424 0.3016290414 0 -1.8325581019 -2.5497265228 1.2490430334 0 1.0110211854 -2.3095885043 -0.2726475268 0 1.3043243202 -1.8677948891 0.5538879736 0 0.5529531013 -1.6051784573 -0.7872633974 0 3.3534445462 -1.928573737 -1.7282720643 0 2.5355402184 -2.1518581238 -1.2288070179 0 0.5006777315 -0.3962030798 3.1331661055 0 3.2163963377 -2.2925217463 -2.6117098516 0 -0.3519743962 0.877283441 3.3697562088 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:-.2665,-.0618,3.6434;.4543,.7624,-2.929;.0794,2.816,-2.5147;-.5342,2.5625,2.7261;-.6422,2.3529,1.7721;-.8733,1.7336,.1049;-1.7672,1.3168,.1768;.3299,2.9883,2.7881;-.9007,2.4038,-.614;1.0005,1.4878,-3.2927;1.8581,1.3593,-2.8393;-.4644,3.4588,-2.0028;-1.2182,3.6609,-2.5702;-3.2097,.354,.3948;-3.1917,-.2851,-.3431;-2.9732,-.1903,1.1764;-2.7642,-1.7062,-1.4931;-3.2947,-2.2108,-2.1211;-2.4248,-2.3482,-.8234;1.9256,1.3956,.5898;2.3766,1.2139,-.2622;.979,1.4827,.3767;-2.3626,-1.2963,2.4668;-2.981,-1.5823,3.1502;-1.6108,-.857,2.942;-.3357,-.3941,-1.7292;-1.2152,-.8202,-1.8035;-.4576,.3112,-1.0625;3.2559,.8092,-1.7775;3.3455,-.1739,-1.7968;4.1496,1.1622,-1.8675;1.8124,-.9058,1.9899;1.951,-.052,1.5045;2.6702,-1.1457,2.3617;-1.601,-3.1564,.515;-.6684,-2.9514,.3016;-1.8326,-2.5497,1.249;1.011,-2.3096,-.2726;1.3043,-1.8678,.5539;.553,-1.6052,-.7873;3.3534,-1.9286,-1.7283;2.5355,-2.1519,-1.2288;.5007,-.3962,3.1332;3.2164,-2.2925,-2.6117;-.352,.8773,3.3698; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF79/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/ CONF79 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 1456.0379671248 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) -0.0491380243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.663055 0.000000 6.806206 2.128248 0.000000 2.792902 6.016492 5.282716 0.000000 3.077997 5.082575 4.371716 0.982736 0.000000 4.014099 3.451139 2.990235 2.769978 1.793434 0.000000 4.021270 3.858527 3.591846 3.093728 2.209987 0.988924 0.000000 3.223440 6.136422 5.311532 0.965322 1.543073 3.197095 3.743091 0.000000 4.960574 3.144769 2.177907 3.363911 2.400589 0.983216 1.599221 3.664757 0.000000 7.219212 0.978178 1.793786 6.303690 5.394355 3.887810 4.441438 6.299001 3.410138 0.000000 6.968484 1.528111 2.321880 6.176148 5.338906 4.033469 4.716065 6.054476 3.695151 0.978609 0.000000 6.656845 2.995395 0.985359 4.813574 3.937531 2.754225 3.322009 4.878997 1.797820 2.773864 3.240585 0.000000 7.305777 3.365644 1.549442 5.452114 4.571471 3.315104 3.652693 5.617893 2.346922 3.188561 3.851447 0.964977 0.000000 4.403318 4.963802 5.034348 4.179822 3.533343 2.728796 1.747981 5.019603 3.248165 5.710405 6.095313 4.788000 4.867559 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6521,.3122,-2.4962;-2.4711,.3789,1.7634;-2.435,2.4863,1.4685;1.5783,2.8317,-1.9493;1.064,2.5797,-1.1507;.2569,1.9068,.3026;1.032,1.7433,.8946;.9117,3.0226,-2.621;-.3716,2.4998,.7716;-3.2752,.9056,1.582;-3.5381,.5968,.6914;-1.8689,3.2879,1.3793;-1.7733,3.6313,2.276;2.4226,1.2087,1.8088;2.071,.5284,2.4144;2.9164,.6877,1.1395;1.3485,-1.0444,3.1418;1.4208,-1.444,4.0167;1.7191,-1.6952,2.4976;-1.2894,.8957,-1.8813;-2.1325,.534,-1.5339;-.7927,1.2075,-1.1034;3.6286,-.429,-.0881;4.5902,-.4877,-.1451;3.315,-.1621,-.9905;-.8289,-.4307,1.5425;-.1598,-.6188,2.2336;-.4688,.3344,1.0507;-3.6658,-.2078,-.958;-3.4999,-1.1786,-.8886;-4.4373,-.1072,-1.5291;.2958,-1.1746,-2.5672;-.337,-.4288,-2.4022;.0053,-1.5974,-3.3849;2.2415,-2.5766,1.0578;1.3963,-2.6386,.5689;2.7477,-1.8725,.6011;-.3204,-2.5035,-.2036;-.0783,-2.0866,-1.0591;-.5193,-1.7492,.3982;-3.0286,-2.8636,-.7392;-2.0668,-2.8255,-.5352;1.8553,-.2503,-2.5933;-3.4373,-3.2509,.0448;2.2973,1.2156,-2.3476; 0.3024524 0.2370413 0.2255198 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= 6.87D-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= 931 925 931 931 931 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23961459327 -1147.26818404912 -0.028569455852 -1147.26829973482 -0.000115685704 -1147.26832127308 -0.000021538257 -1147.26833252637 -0.000011253287 -1147.26833260591 -0.000000079543 -1147.26833264238 -0.000000036467 -1147.26833264277 -0.000000000397 -1147.26833264280 -0.000000000025 -1147.26833264 9 1.143207629836e+03 -5.623582574925e+03 1.877103018535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683734 LenY= 15096789764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.06376 6.93433 6.94327 6.95013 6.95870 6.96335 6.97050 6.97712 6.98292 6.99320 6.99819 7.00432 7.01259 7.01603 7.01709 7.02665 7.03145 7.04126 7.05278 7.05596 7.06369 7.07550 7.09074 7.09571 7.09994 7.10810 7.12729 7.14817 7.15676 7.16451 7.19287 14.36320 14.36982 14.37618 14.37813 14.38020 14.38427 14.38658 14.38801 14.39070 14.39244 14.39599 14.39945 14.40109 14.40354 14.40646 14.40881 14.41225 14.41386 14.41584 14.41897 14.42228 14.42794 14.42965 14.43605 14.44226 14.44731 14.45215 14.45399 14.45491 14.46428 14.46822 14.47040 14.47610 14.47912 14.48455 14.49159 14.49588 14.50207 14.50380 14.50949 14.51597 14.52021 14.53644 14.57061 14.59142 14.66952 14.66986 14.67294 14.67457 14.67615 14.68046 14.68585 14.68989 14.69751 14.70936 14.71235 14.72106 14.73648 14.80733 14.81429 15.05057 15.05717 15.05944 15.06286 15.06575 15.07055 15.07489 15.07549 15.07836 15.07895 15.08038 15.08725 15.08934 15.09582 15.10350 50.01247 50.01632 50.02494 50.02989 50.03514 50.04016 50.04709 50.06127 50.06511 50.07129 50.07984 50.08756 50.11418 50.12406 50.16964 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 -0.886160 0.400522 0.482602 -0.759189 0.477191 -1.010495 0.519410 0.283763 0.475422 -0.836147 0.403639 -0.790074 0.292061 -0.833210 0.372674 0.444771 -0.754367 0.328837 0.437983 -0.922238 0.474378 0.454275 -0.814572 0.304285 0.508515 -0.881300 0.429377 0.487271 -0.758832 0.478165 0.305061 -0.827040 0.524356 0.297778 -0.864108 0.421011 0.448461 -0.961497 0.464184 0.508560 -0.802066 0.493673 0.432498 0.297819 0.452756 -0.00000 -3.3821 -2.8124 1.2723 4.5789 -102.9509 -120.6768 -87.6472 1.8468 12.9112 0.8801 0.8074 -16.9185 16.1111 1.8468 12.9112 0.8801 -11.9223 7.7338 42.5277 -42.6048 -54.2141 -25.8061 -23.0880 -24.5566 25.2144 10.1864 -2577.0636 -2388.9430 -1452.6840 50.2008 267.9423 70.4541 47.8498 179.0155 -16.3859 -1031.5045 -978.0763 -519.9567 -54.2999 -93.1080 -94.2257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF79 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2683326 RMSD=3.427e-09 Dipole=0.8825265,-0.7965895,-1.3535006 Quadrupole=14.4434717,-11.6935773,-2.7498944,5.2946255,6.2675934,1.3085459 PG=C01 [X(H30O15)] 0 -0.2664802651 -0.061817265 3.6434421791 0 0.4542811426 0.7623770934 -2.9290394112 0 0.0793744813 2.8159683462 -2.5147378483 0 -0.5341978346 2.5625132595 2.7260996147 0 -0.6422226933 2.3529014511 1.772075036 0 -0.8732516569 1.7335941255 0.1048946265 0 -1.7671749747 1.3168122034 0.176756268 0 0.3299255883 2.9883012982 2.7880816198 0 -0.900732799 2.4037665208 -0.6140120824 0 1.0004526304 1.4878105368 -3.2927353636 0 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