Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF29 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:.4492,3.2026,-2.2851;-.8219,3.0453,.8198;.8615,3.135,-.3941;3.5285,-.7283,.4439;4.4895,-.7802,.4366;2.6333,.7834,-1.5946;2.785,1.6766,-1.2696;3.2888,-.2057,-.3582;1.6928,.5993,-1.3707;-1.8005,2.8976,.8592;-2.1984,3.7712,.9236;.8407,3.2639,.5694;1.3348,2.5166,.9654;-2.1607,1.4632,-1.4955;-2.1107,2.0347,-.703;-2.6782,.6886,-1.2022;-1.94,-3.0676,-.537;-1.2729,-2.9053,-1.2262;-1.4026,-3.1361,.2729;-2.6785,.5031,2.0435;-2.4613,1.3966,1.7211;-3.0063,.0362,1.2496;-3.3498,-.7857,-.333;-4.2687,-1.0284,-.4816;-2.8306,-1.6241,-.4182;2.1541,-3.1374,-.0134;2.6619,-2.3237,.1731;1.6525,-2.9308,-.8244;.1365,.0493,-.9005;-.6446,.5794,-1.1721;.0479,-.077,.0744;-.0258,-3.0613,1.5529;.0595,-3.6473,2.3113;.817,-3.1462,1.0392;-.1293,-.3623,1.7754;-.1093,-1.3431,1.8103;-1.0598,-.0878,1.9515;.3652,-2.3663,-2.0328;.2697,-1.4511,-1.6757;.5558,-2.2624,-2.9701;2.0848,1.2325,2.0045;2.7132,.6699,1.5238;-.3478,2.6608,-2.2764;1.2842,.6745,2.0537;.1191,4.1045,-2.3465; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372093/Gau-3764.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372093/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF29/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/ CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 3 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.9366 0.9637 0.9623 0.9905 1.6955 0.9723 0.9624 0.9869 1.8356 0.9626 1.7136 0.9842 1.7163 0.9621 1.8114 1.8528 0.9795 1.8142 0.9784 0.9766 1.7844 1.8385 0.9728 0.9743 1.7002 1.9037 1.8814 0.9744 0.9776 1.7257 1.8161 0.962 0.9899 0.9771 0.9757 1.7017 1.8537 0.9822 0.987 1.6941 1.7339 0.9622 0.9906 1.7394 0.9816 0.9859 1.775 0.987 0.9622 0.9707 0.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 43 1 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 1 1 1 3 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 12 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 98.4907 99.6757 104.1124 163.4192 105.3672 115.0518 103.0437 103.4003 104.3217 95.3666 106.0199 101.8847 119.4525 114.8045 123.8405 87.3719 98.6408 109.6755 106.7798 104.3018 95.6877 90.1698 102.8547 105.4934 106.8882 159.6201 104.1187 95.0008 96.1825 88.8528 118.5697 116.5464 115.4357 111.0467 105.9057 104.4551 107.1346 96.3923 164.4346 118.1898 113.1377 94.9989 105.7136 114.4561 110.2213 125.2311 105.4477 96.0164 106.3292 119.2896 101.668 101.3721 103.053 88.6407 106.9269 124.182 124.1158 103.6001 91.4935 127.867 96.5322 122.0274 105.7483 113.2152 95.4092 102.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 6 12 10 14 17 10 20 17 4 14 29 26 32 20 29 35 10 4 6 12 10 14 17 10 20 17 4 14 29 26 32 20 29 35 2 8 9 13 15 16 19 21 22 25 27 30 31 34 36 37 39 44 2 8 9 13 15 16 19 21 22 25 27 30 31 34 36 37 39 44 12 6 29 41 14 23 32 20 23 23 26 29 35 32 35 35 38 41 12 6 29 41 14 23 32 20 23 23 26 29 35 32 35 35 38 41 17 13 1 6 1 4 1 4 1 1 10 1 2 1 4 1 4 1 17 13 1 6 1 4 1 4 1 1 10 1 2 1 4 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2539 188.5744 191.2362 178.2254 168.3582 168.4272 169.3625 172.2057 180.4211 176.7105 185.4458 181.8772 172.4084 174.7564 172.1858 176.4601 170.4066 174.0094 184.9835 179.8635 182.1847 170.3489 172.6783 189.499 186.568 175.1608 180.8976 177.1544 175.8352 178.7547 175.885 170.6574 182.0491 174.7997 187.2401 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 43 45 3 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 15 15 21 21 1 1 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 18 18 19 19 19 18 18 18 25 25 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 3 3 43 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 12 12 45 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 13 3 13 3 13 2 13 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 16 22 24 16 22 24 33 34 36 33 34 36 28 39 40 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 13 42 13 42 13 42 -70.6331 35.3609 102.2838 -78.5751 176.2209 158.0258 52.8218 -119.1557 140.3666 -5.3752 -105.8529 56.86 -68.9436 177.8992 161.2005 35.3969 -77.7603 -99.9087 149.5325 19.1656 -91.3932 110.9251 0.3663 43.6698 157.3434 129.8607 39.7917 -115.8981 154.033 10.6463 -79.4226 -109.5122 -13.4728 108.3984 -155.5622 -8.9617 87.0777 126.5734 19.56 19.479 -87.5344 -10.7864 106.6258 -121.8344 83.9893 -158.5985 -27.0588 -86.2579 40.9028 159.9405 169.5303 -63.309 55.7286 -23.6583 88.2094 -11.013 -110.5892 123.6673 97.9745 -1.6017 -127.3453 -137.0423 -14.6592 88.179 115.5517 -122.0652 -19.227 40.6451 -56.4427 -167.8007 10.649 -110.3575 127.7579 -84.7061 154.2873 32.4027 -59.2593 -164.452 34.4441 45.1751 -60.0176 138.8785 -88.0836 21.4908 121.2325 -103.273 23.232 14.9993 150.4938 -83.0012 -41.1842 51.951 165.1457 -105.2703 144.3969 19.4377 122.994 12.6613 -112.298 -0.6113 -110.944 124.0967 172.4448 68.8111 -56.8939 -62.4739 -166.1075 68.1874 55.922 -47.7116 -173.4167 -53.5093 52.0066 -144.9779 169.2934 -85.1906 77.8249 52.8384 158.3544 -38.6301 50.4681 -63.2938 150.4707 36.7089 -51.6524 -165.4142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1483.9045571929 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.12D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00136 0.00256 0.00293 0.00321 0.00372 0.00396 0.00414 0.00445 0.00483 0.00534 0.00592 0.00664 0.00670 0.00779 0.00868 0.00970 0.01009 0.01085 0.01172 0.01362 0.01506 0.01752 0.01790 0.01832 0.02185 0.02428 0.02731 0.02812 0.02995 0.03162 0.03212 0.03243 0.03401 0.03444 0.03507 0.03685 0.03781 0.03836 0.03985 0.04052 0.04166 0.04283 0.04423 0.04477 0.04487 0.04706 0.04764 0.04786 0.04879 0.05009 0.05042 0.05167 0.05340 0.05376 0.05459 0.05504 0.05656 0.05691 0.05749 0.05773 0.05951 0.05974 0.06042 0.06157 0.06239 0.06284 0.06379 0.06433 0.06448 0.06572 0.06712 0.06794 0.06870 0.06978 0.07149 0.07195 0.07366 0.07431 0.07449 0.07730 0.07808 0.07916 0.08140 0.08275 0.08538 0.09023 0.09479 0.09851 0.09970 0.10759 0.11366 0.12339 0.13425 0.14553 0.15478 0.18457 0.26355 0.32749 0.40662 0.42362 0.42496 0.43619 0.45706 0.45915 0.46396 0.47121 0.47717 0.48410 0.49044 0.49327 0.49680 0.49800 0.50594 0.50636 0.51014 0.51305 0.51806 0.52859 0.53913 0.54716 0.54974 0.54993 0.55005 0.55025 0.55040 0.55055 0.56721 0.60137 -2.10951777e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.57292 1.83881 1.82410 1.86973 3.29734 1.84739 1.82389 1.86541 3.48368 1.82426 3.30900 1.86315 3.29151 1.82301 3.44916 3.45689 1.85585 3.44807 1.85214 1.85121 3.46188 3.45360 1.84607 1.84864 3.29150 3.53173 3.51107 1.84740 1.85080 3.36211 3.45707 1.82336 1.86967 1.85132 1.84842 3.29847 3.50231 1.85178 1.86097 3.24599 3.38328 1.82299 1.86943 3.36695 1.85263 1.85983 3.38053 1.86802 1.82325 1.84535 1.85086 1.72427 1.89108 1.82844 2.87729 1.85178 2.03483 1.79159 1.93384 1.82554 1.66072 1.85960 1.72229 2.13748 2.07931 2.16921 1.39707 1.71552 1.88690 1.86940 1.83477 1.72928 1.53678 1.80137 1.84012 1.96796 2.82798 1.82947 1.67710 1.69991 1.44354 2.12332 2.08046 2.04947 1.87964 1.85249 1.83267 1.93329 1.71615 2.90672 2.02302 2.04638 1.60918 1.83518 2.00758 1.94381 2.20793 1.80723 1.57746 1.86104 2.17163 1.77124 1.77192 1.76741 1.42090 1.87411 2.18494 2.19775 1.75784 1.58699 2.25430 1.63625 2.17407 1.85479 1.98495 1.71244 1.80677 3.03293 2.97802 3.27978 3.34172 3.02250 2.95740 2.99196 3.01485 3.05336 3.12179 3.09684 3.21136 3.11361 2.99382 2.96880 2.97748 3.05070 3.02321 3.03423 3.32847 3.12115 3.16625 2.97690 3.01783 3.30772 3.20354 3.02292 3.14786 3.10840 3.10256 3.08394 3.05417 2.98651 3.14072 2.97658 3.23242 -1.12992 0.76974 1.95004 -1.31289 3.12378 2.79110 0.94459 -2.14964 2.31454 -0.13721 -1.95622 0.75620 -1.46002 2.83234 2.72023 0.50401 -1.48682 -1.82589 2.53794 0.31337 -1.60600 1.71434 -0.20502 0.66126 2.61489 2.31652 0.77099 -1.98861 2.74904 0.18561 -1.35993 -1.76640 -0.05617 1.91994 -2.65302 -0.13739 1.57284 2.34222 0.43176 0.49677 -1.41370 -0.19588 1.83464 -2.02165 1.51169 -2.74097 -0.31407 -1.61762 0.66880 2.78370 2.83593 -1.16083 0.95407 -0.56406 1.50394 -0.39057 -1.98043 2.08896 1.55802 -0.03184 -2.24563 -2.25715 -0.14405 1.62966 2.11539 -2.05470 -0.28099 0.77802 -0.86247 -2.81724 0.14190 -1.98704 2.20358 -1.54790 2.60634 0.51378 -1.07632 -2.90662 0.38214 0.76189 -1.06841 2.22035 -1.65064 0.34291 2.05199 -1.86769 0.45292 0.16514 2.52864 -1.43394 -0.59147 1.00825 2.97549 -1.83103 2.52729 0.34110 2.18237 0.25751 -1.92869 0.01674 -1.90812 2.18887 3.00846 1.24954 -0.97073 -1.15163 -2.91055 1.15237 0.91307 -0.84585 -3.06612 -0.95756 0.84990 -2.38808 2.91339 -1.56234 1.48286 0.84925 2.65671 -0.58127 0.90846 -1.10507 2.58489 0.57137 -0.75857 -2.77209 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00000 0.00004 -0.00029 -0.00000 -0.00000 0.00005 -0.00038 0.00001 -0.00052 -0.00000 -0.00002 0.00000 -0.00029 0.00014 0.00001 -0.00020 0.00001 0.00001 -0.00031 -0.00013 0.00002 -0.00001 -0.00060 -0.00020 0.00008 -0.00001 0.00002 -0.00005 -0.00025 -0.00000 0.00006 0.00003 0.00001 -0.00022 -0.00024 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00033 0.00002 -0.00001 0.00008 -0.00000 -0.00000 -0.00005 -0.00002 0.00028 0.00038 0.00001 0.00013 -0.00003 -0.00022 -0.00009 -0.00042 -0.00007 0.00032 -0.00009 0.00026 -0.00023 0.00074 -0.00007 -0.00026 -0.00028 0.00018 0.00003 -0.00001 -0.00018 0.00018 0.00005 0.00023 -0.00052 -0.00026 0.00000 0.00002 -0.00007 -0.00019 0.00004 0.00012 -0.00049 0.00047 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00009 -0.00011 0.00008 -0.00013 0.00019 -0.00037 0.00002 0.00041 0.00005 -0.00002 -0.00002 -0.00032 -0.00001 0.00007 -0.00001 -0.00013 0.00020 0.00011 0.00004 -0.00014 -0.00010 0.00006 -0.00001 0.00022 0.00018 0.00006 0.00032 0.00010 0.00025 -0.00001 -0.00001 -0.00030 0.00009 -0.00019 0.00018 -0.00008 0.00011 -0.00004 0.00007 0.00001 0.00010 -0.00007 0.00014 -0.00032 -0.00023 -0.00023 0.00028 0.00021 0.00035 0.00019 -0.00005 -0.00014 0.00020 0.00005 -0.00002 -0.00024 -0.00004 -0.00019 0.00012 0.00025 0.00013 -0.00010 0.00123 0.00146 0.00050 -0.00063 -0.00067 -0.00028 -0.00032 0.00069 0.00063 0.00048 0.00042 0.00080 0.00076 0.00064 0.00038 0.00034 0.00022 -0.00049 -0.00047 0.00039 0.00041 0.00026 0.00028 -0.00089 -0.00079 -0.00029 -0.00048 0.00004 -0.00015 -0.00002 -0.00021 0.00002 -0.00007 0.00102 0.00093 0.00025 0.00016 -0.00026 -0.00046 0.00002 -0.00019 0.00026 -0.00044 -0.00019 0.00006 -0.00064 -0.00039 0.00012 0.00001 0.00024 0.00010 -0.00001 0.00021 0.00037 -0.00009 0.00037 0.00033 0.00062 0.00030 0.00027 0.00055 0.00001 -0.00014 -0.00009 -0.00018 -0.00033 -0.00028 -0.00009 0.00000 0.00003 -0.00016 -0.00001 -0.00008 -0.00022 -0.00006 -0.00014 0.00004 0.00047 0.00005 0.00004 0.00047 0.00005 0.00008 0.00006 0.00019 -0.00029 -0.00023 0.00019 -0.00029 -0.00023 -0.00040 -0.00037 -0.00044 -0.00023 -0.00012 -0.00033 -0.00033 -0.00022 -0.00044 -0.00031 -0.00020 -0.00042 0.00027 0.00016 0.00012 0.00018 0.00007 0.00003 0.00035 0.00024 0.00020 0.00026 0.00014 0.00031 0.00039 0.00028 0.00045 0.00033 0.00022 0.00039 0.00016 -0.00008 -0.00024 -0.00049 0.00020 -0.00005 0.00047 0.00004 0.00000 0.00004 -0.00009 -0.00002 0.00001 0.00002 -0.00017 0.00001 -0.00001 0.00001 0.00014 0.00001 -0.00004 -0.00014 0.00000 0.00008 0.00003 -0.00002 -0.00019 0.00026 0.00001 0.00002 0.00026 -0.00006 -0.00005 0.00002 0.00001 -0.00027 -0.00017 0.00001 -0.00001 0.00001 0.00002 -0.00027 -0.00002 0.00003 0.00002 0.00009 -0.00005 0.00001 0.00006 -0.00017 0.00003 0.00004 -0.00053 0.00001 0.00001 0.00004 0.00006 0.00019 0.00007 0.00002 0.00010 0.00003 -0.00001 0.00008 -0.00001 0.00003 -0.00018 -0.00001 -0.00028 0.00009 0.00026 -0.00009 0.00005 0.00005 0.00016 -0.00005 0.00005 0.00012 -0.00008 -0.00006 -0.00001 0.00006 0.00001 -0.00001 -0.00006 0.00026 0.00016 -0.00009 0.00004 -0.00016 0.00004 0.00002 0.00002 0.00001 -0.00011 -0.00002 -0.00006 0.00005 -0.00007 -0.00002 0.00005 0.00005 -0.00008 -0.00007 0.00013 -0.00004 0.00001 0.00006 -0.00005 -0.00002 -0.00005 0.00003 0.00008 -0.00009 0.00005 -0.00008 -0.00002 -0.00004 0.00003 -0.00000 -0.00010 0.00014 -0.00003 0.00004 -0.00037 -0.00022 0.00022 0.00003 -0.00010 -0.00001 0.00011 -0.00019 -0.00011 -0.00008 -0.00016 -0.00014 0.00018 -0.00011 0.00005 -0.00014 0.00031 0.00025 0.00032 -0.00008 0.00041 -0.00015 -0.00020 0.00001 -0.00010 -0.00011 0.00021 0.00003 0.00016 -0.00001 0.00016 -0.00019 0.00007 -0.00006 -0.00019 0.00038 0.00049 0.00014 0.00023 0.00035 0.00007 0.00019 -0.00059 -0.00045 -0.00048 -0.00035 -0.00015 -0.00010 -0.00016 -0.00019 -0.00014 -0.00020 -0.00033 -0.00035 -0.00010 -0.00012 -0.00013 -0.00015 -0.00027 -0.00008 0.00036 0.00042 0.00025 0.00032 0.00022 0.00029 0.00006 0.00033 0.00014 0.00042 -0.00023 0.00004 0.00019 0.00020 0.00018 0.00019 -0.00015 -0.00029 -0.00024 -0.00004 -0.00018 -0.00013 -0.00023 -0.00018 -0.00003 -0.00027 -0.00022 -0.00007 -0.00010 -0.00007 -0.00002 -0.00016 -0.00001 -0.00011 -0.00025 -0.00010 0.00031 0.00012 0.00020 0.00034 0.00015 0.00023 0.00005 0.00010 0.00018 0.00008 0.00013 0.00015 0.00010 0.00015 0.00017 -0.00012 -0.00006 -0.00018 -0.00011 -0.00005 -0.00018 -0.00005 -0.00007 -0.00004 -0.00019 -0.00020 -0.00005 -0.00020 -0.00021 0.00011 0.00003 0.00000 0.00005 0.00003 0.00013 0.00017 0.00015 0.00024 0.00009 0.00007 0.00016 0.00005 -0.00000 0.00002 -0.00003 -0.00008 -0.00006 0.00003 -0.00003 -0.00000 -0.00007 -0.00016 0.00011 -0.00012 -0.00021 0.00006 -0.00012 -0.00022 0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00006 -0.00005 0.00044 0.00001 -0.00000 0.00008 -0.00038 -0.00002 0.00001 0.00007 -0.00055 0.00001 -0.00053 0.00001 0.00012 0.00001 -0.00032 0.00000 0.00001 -0.00012 0.00004 -0.00001 -0.00050 0.00013 0.00003 0.00001 -0.00035 -0.00026 0.00003 0.00001 0.00003 -0.00032 -0.00042 0.00001 0.00004 0.00004 0.00002 -0.00049 -0.00026 0.00004 -0.00001 0.00007 -0.00003 0.00000 0.00007 -0.00050 0.00005 0.00003 -0.00045 0.00001 0.00001 -0.00001 0.00004 0.00048 0.00045 0.00003 0.00023 0.00000 -0.00023 -0.00002 -0.00043 -0.00004 0.00014 -0.00010 -0.00002 -0.00013 0.00101 -0.00016 -0.00021 -0.00023 0.00035 -0.00003 0.00004 -0.00006 0.00010 -0.00001 0.00023 -0.00047 -0.00025 -0.00001 -0.00003 0.00019 -0.00003 -0.00004 0.00016 -0.00065 0.00051 0.00003 0.00003 -0.00002 -0.00008 -0.00003 -0.00001 -0.00004 -0.00018 0.00006 -0.00008 0.00023 -0.00045 -0.00004 0.00053 0.00001 -0.00001 0.00004 -0.00037 -0.00003 0.00002 0.00002 -0.00005 0.00012 0.00016 -0.00004 -0.00015 -0.00014 0.00009 -0.00002 0.00012 0.00032 0.00004 0.00035 -0.00027 0.00004 0.00021 0.00002 -0.00040 0.00009 -0.00008 -0.00001 -0.00018 0.00002 -0.00020 -0.00007 0.00019 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00009 0.00020 0.00062 0.00020 -0.00001 -0.00004 -0.00024 0.00009 0.00026 0.00002 -0.00008 -0.00005 -0.00003 -0.00007 0.00032 0.00007 -0.00029 0.00161 0.00195 0.00065 -0.00040 -0.00032 -0.00021 -0.00013 0.00010 0.00018 -0.00000 0.00007 0.00065 0.00065 0.00048 0.00019 0.00019 0.00002 -0.00081 -0.00081 0.00029 0.00029 0.00013 0.00013 -0.00115 -0.00088 0.00007 -0.00006 0.00030 0.00017 0.00021 0.00008 0.00008 0.00027 0.00116 0.00135 0.00002 0.00020 -0.00007 -0.00026 0.00019 0.00000 0.00011 -0.00073 -0.00043 0.00002 -0.00082 -0.00052 -0.00010 -0.00016 0.00021 -0.00017 -0.00023 0.00015 0.00027 -0.00017 0.00034 0.00017 0.00061 0.00018 0.00001 0.00045 0.00032 -0.00003 0.00011 0.00016 -0.00019 -0.00005 -0.00004 0.00011 0.00021 -0.00008 0.00012 0.00006 -0.00011 0.00009 0.00003 -0.00008 0.00041 -0.00013 -0.00008 0.00041 -0.00013 0.00003 -0.00001 0.00015 -0.00048 -0.00043 0.00014 -0.00049 -0.00044 -0.00029 -0.00034 -0.00044 -0.00017 -0.00009 -0.00021 -0.00016 -0.00008 -0.00020 -0.00022 -0.00013 -0.00026 0.00032 0.00015 0.00014 0.00015 -0.00001 -0.00003 0.00037 0.00021 0.00020 0.00019 -0.00002 0.00042 0.00028 0.00007 0.00051 0.00021 0.00000 0.00044 0.00014 -0.00009 -0.00028 -0.00051 0.00014 -0.00009 3.57335 1.83881 1.82410 1.86981 3.29696 1.84736 1.82390 1.86548 3.48312 1.82427 3.30847 1.86315 3.29162 1.82302 3.44883 3.45689 1.85586 3.44794 1.85218 1.85120 3.46138 3.45373 1.84610 1.84865 3.29116 3.53148 3.51110 1.84742 1.85083 3.36179 3.45665 1.82336 1.86971 1.85136 1.84844 3.29798 3.50206 1.85182 1.86096 3.24606 3.38325 1.82299 1.86950 3.36645 1.85267 1.85986 3.38008 1.86803 1.82325 1.84534 1.85090 1.72475 1.89153 1.82847 2.87752 1.85178 2.03460 1.79158 1.93341 1.82550 1.66086 1.85950 1.72227 2.13734 2.08031 2.16904 1.39686 1.71529 1.88724 1.86937 1.83480 1.72922 1.53688 1.80136 1.84035 1.96749 2.82773 1.82946 1.67707 1.70010 1.44351 2.12327 2.08061 2.04882 1.88015 1.85252 1.83269 1.93328 1.71608 2.90669 2.02301 2.04635 1.60899 1.83524 2.00750 1.94404 2.20748 1.80719 1.57799 1.86105 2.17161 1.77128 1.77155 1.76738 1.42092 1.87413 2.18489 2.19786 1.75800 1.58696 2.25415 1.63610 2.17416 1.85477 1.98507 1.71276 1.80680 3.03328 2.97775 3.27982 3.34193 3.02252 2.95700 2.99205 3.01477 3.05335 3.12161 3.09686 3.21116 3.11354 2.99401 2.96878 2.97746 3.05070 3.02320 3.03425 3.32857 3.12135 3.16687 2.97710 3.01782 3.30768 3.20330 3.02302 3.14812 3.10842 3.10249 3.08389 3.05414 2.98643 3.14104 2.97665 3.23213 -1.12831 0.77169 1.95069 -1.31329 3.12346 2.79089 0.94446 -2.14953 2.31472 -0.13721 -1.95615 0.75685 -1.45936 2.83282 2.72042 0.50421 -1.48680 -1.82670 2.53712 0.31366 -1.60571 1.71447 -0.20489 0.66010 2.61401 2.31659 0.77093 -1.98831 2.74921 0.18582 -1.35985 -1.76632 -0.05590 1.92110 -2.65167 -0.13737 1.57304 2.34215 0.43150 0.49696 -1.41370 -0.19577 1.83391 -2.02208 1.51172 -2.74179 -0.31459 -1.61773 0.66863 2.78391 2.83577 -1.16106 0.95422 -0.56379 1.50378 -0.39023 -1.98026 2.08957 1.55821 -0.03183 -2.24518 -2.25682 -0.14408 1.62977 2.11555 -2.05489 -0.28104 0.77798 -0.86236 -2.81702 0.14182 -1.98692 2.20365 -1.54801 2.60643 0.51381 -1.07640 -2.90621 0.38201 0.76181 -1.06799 2.22022 -1.65061 0.34290 2.05214 -1.86817 0.45250 0.16527 2.52815 -1.43438 -0.59176 1.00791 2.97505 -1.83121 2.52720 0.34089 2.18221 0.25743 -1.92889 0.01652 -1.90826 2.18861 3.00877 1.24969 -0.97059 -1.15148 -2.91056 1.15234 0.91345 -0.84564 -3.06592 -0.95737 0.84988 -2.38766 2.91366 -1.56227 1.48337 0.84946 2.65671 -0.58083 0.90860 -1.10516 2.58462 0.57086 -0.75843 -2.77219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001397 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018942e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 3 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8907 0.9731 0.9653 0.9894 1.7449 0.9776 0.9652 0.9871 1.8435 0.9654 1.751 0.9859 1.7418 0.9647 1.8252 1.8293 0.9821 1.8246 0.9801 0.9796 1.8319 1.8276 0.9769 0.9783 1.7418 1.8689 1.858 0.9776 0.9794 1.7792 1.8294 0.9649 0.9894 0.9797 0.9781 1.7455 1.8533 0.9799 0.9848 1.7177 1.7904 0.9647 0.9893 1.7817 0.9804 0.9842 1.7889 0.9885 0.9648 0.9765 0.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 43 1 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 1 1 1 3 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 12 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 98.7937 108.3512 104.7619 164.8567 106.099 116.5869 102.6508 110.801 104.5959 95.1524 106.5473 98.6797 122.4683 119.1355 124.2864 80.046 98.2923 108.1113 107.1085 105.1245 99.0803 88.0513 103.2111 105.4312 112.7558 162.0314 104.8209 96.0909 97.3978 82.7088 121.6571 119.2014 117.4258 107.6955 106.1401 105.0042 110.7694 98.3284 166.5428 115.9104 117.2492 92.199 105.1481 115.026 111.3719 126.5053 103.5466 90.3818 106.6297 124.4251 101.4846 101.5238 101.265 81.4116 107.3785 125.1879 125.9217 100.7169 90.9281 129.162 93.75 124.5651 106.2715 113.7292 98.1156 103.5202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 6 12 10 14 17 10 20 17 4 14 29 26 32 20 29 35 10 4 6 12 10 14 17 10 20 17 4 14 29 26 32 20 29 2 8 9 13 15 16 19 21 22 25 27 30 31 34 36 37 39 44 2 8 9 13 15 16 19 21 22 25 27 30 31 34 36 37 39 12 6 29 41 14 23 32 20 23 23 26 29 35 32 35 35 38 41 12 6 29 41 14 23 32 20 23 23 26 29 35 32 35 35 38 17 13 1 6 1 4 1 4 1 1 10 1 2 1 4 1 4 1 17 13 1 6 1 4 1 4 1 1 10 1 2 1 4 1 4 -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 -2 173.7739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.628 187.9178 191.4667 173.1766 169.4464 171.4265 172.7379 174.9444 178.8656 177.4359 183.9976 178.3967 171.5335 170.0996 170.597 174.7924 173.2171 173.8484 190.7075 178.8287 181.4127 170.5636 172.9087 189.5183 183.5492 173.2008 180.359 178.0982 177.7637 176.697 174.9912 171.1143 179.9502 170.5453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 43 45 3 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 15 15 21 21 1 1 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 18 18 19 19 19 18 18 18 25 25 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 3 3 43 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 12 12 45 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 13 3 13 3 13 2 13 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 16 22 24 16 22 24 33 34 36 33 34 36 28 39 40 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 13 42 13 42 13 -64.7394 44.1027 111.7293 -75.2233 178.9795 159.9183 54.1211 -123.1651 132.6135 -7.8615 -112.0829 43.327 -83.6527 162.2811 155.8576 28.8779 -85.1883 -104.6155 145.413 17.9546 -92.0169 98.2244 -11.7471 37.8872 149.8222 132.7268 44.1743 -113.9389 157.5085 10.6346 -77.918 -101.2074 -3.2183 110.0042 -152.0067 -7.8719 90.1172 134.1996 24.7379 28.4627 -80.9991 -11.2232 105.1169 -115.8319 86.6137 -157.0462 -17.995 -92.683 38.3192 159.4944 162.487 -66.5109 54.6643 -32.3185 86.1697 -22.3782 -113.4705 119.6885 89.268 -1.8242 -128.6653 -129.325 -8.2536 93.3729 121.2028 -117.7258 -16.0993 44.5774 -49.4158 -161.4158 8.1305 -113.8488 126.256 -88.6882 149.3325 29.4373 -61.6688 -166.537 21.8949 43.653 -61.2152 127.2167 -94.5749 19.6471 117.5706 -107.0109 25.9504 9.4616 144.8802 -82.1585 -33.8888 57.7687 170.483 -104.9106 144.8031 19.5434 125.0404 14.754 -110.5057 0.9589 -109.3275 125.4129 172.3719 71.5931 -55.6188 -65.9833 -166.762 66.026 52.3152 -48.4635 -175.6755 -54.864 48.6958 -136.8271 166.9247 -89.5154 84.9616 48.6586 152.2185 -33.3045 52.051 -63.3156 148.1036 32.7369 -43.4626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0519257346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7726,-1.5948,2.0229;-3.1769,-.3684,-1.0659;-2.5449,-1.9608,.1819;2.0199,-3.0241,-.6466;2.4483,-3.8819,-.7568;.2646,-2.8793,1.4258;-.5622,-3.3329,1.2195;1.4363,-3.1093,.1451;.0878,-1.9325,1.2151;-3.4198,.5904,-1.0902;-4.3686,.6293,-1.2599;-2.6393,-2.0053,-.7901;-1.736,-2.0971,-1.1642;-2.3241,1.1931,1.407;-2.7903,1.0757,.5529;-1.7887,2.0059,1.2964;2.0434,2.8143,.8226;2.151,2.0803,1.4582;2.3686,2.4323,-.0172;-1.5035,2.5175,-1.7666;-2.2313,1.8925,-1.5787;-1.2512,2.8785,-.8918;-.6388,3.3264,.7729;-.7545,4.241,1.0577;.3352,3.1537,.7915;3.65,-.8362,.0751;3.111,-1.609,-.1934;3.2362,-.5133,.9005;.0143,-.2422,.801;-.8123,.2233,1.0468;.1753,-.0011,-.1401;2.9831,1.3557,-1.4012;3.6575,1.5861,-2.0514;3.3028,.5424,-.9377;.4016,.5289,-1.8352;1.3089,.899,-1.8052;-.2237,1.2873,-1.8846;2.2413,.3648,2.1942;1.3748,.1254,1.783;2.1855,.0948,3.1188;-.2128,-2.1426,-2.1677;.546,-2.555,-1.7119;-2.6317,-.6322,2.0017;-.0024,-1.1863,-2.1432;-3.7068,-1.7019,2.2407; 0.3145394 0.2779890 0.2162727 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.08D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -8.77260996e-01 4.29707477e-01 1.45479372e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.003543473 -0.000434518 0.001650996 0.000526906 0.000420520 0.000131505 0.000424545 -0.000265458 -0.003814573 -0.001743484 -0.000939824 0.002257541 0.002886468 -0.000664800 0.000499358 0.002110249 -0.001129723 -0.001804010 0.000731738 0.003252359 0.000122524 -0.000101025 0.000991088 -0.001210324 -0.003186492 -0.000656418 0.000200899 -0.001257057 -0.002484797 0.000281716 -0.001332298 0.002459494 0.000504391 0.000135811 0.001951669 0.001236043 0.001491621 -0.001674046 0.001508383 0.001418825 0.001222570 -0.002957208 -0.000178578 0.001417403 0.002058149 -0.001247041 -0.002049090 0.001179091 -0.002684422 -0.000945415 -0.000248869 0.002917867 0.000322291 -0.002371442 0.002356775 -0.000333156 0.003026888 -0.001316868 -0.000256580 0.002628965 0.000887757 0.003173133 -0.001313155 -0.001001952 -0.001432335 -0.002310775 0.000970918 0.002598326 0.000281127 -0.002884708 -0.000655064 -0.000573015 0.000034726 -0.000952405 0.000056720 0.000698314 -0.002277046 0.000579951 0.002039402 0.002317625 0.000622693 -0.001970950 0.000486752 -0.002419356 0.000785691 0.000413041 -0.000782903 -0.000144031 0.000435582 -0.000161517 -0.000073857 -0.000128839 0.000626561 -0.001960332 0.000166868 -0.000818321 0.000054351 -0.001669968 0.002187837 0.000651005 -0.000313462 -0.000275691 0.001289240 0.001369173 0.000919113 -0.000426237 -0.001042730 0.000205968 -0.000037984 -0.000389497 0.000390821 -0.000659941 -0.003369529 0.001059203 -0.000036562 0.002461265 0.000700620 0.000497794 -0.000146733 -0.002748050 0.000737421 0.003717352 0.001383377 0.002632465 -0.002467933 -0.001773506 -0.003717920 -0.003888133 0.000189855 -0.002969301 -0.002116578 -0.000185414 -0.000892321 0.003507564 -0.000722161 0.003888133 0.001684856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22831463442 -1147.22831577460 -0.000001140177 -1147.22831577393 0.000000000672 -1147.22831578884 -0.000000014917 -1147.22831578915 -0.000000000306 -1147.22831578915 0.000000000000 -1147.22831579 6 1.143314820639e+03 -5.676155610690e+03 1.903360138820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30222.300S Thu Jul 18 09:07:12 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 -0.644622 0.413299 0.367588 -0.777358 0.343127 -0.678375 0.296769 0.424842 0.389933 -0.783088 0.344397 -0.761930 0.405428 -0.797321 0.403001 0.404436 -0.681937 0.339790 0.356535 -0.757938 0.381132 0.400171 -0.791259 0.349125 0.417305 -0.730148 0.386263 0.361739 -0.830074 0.434995 0.418391 -0.781007 0.353815 0.405643 -0.884723 0.440874 0.426390 -0.768383 0.425883 0.340172 -0.740607 0.358373 0.338516 0.369930 0.310906 -0.00000 -19.12815 -19.12802 -19.12802 -19.12793 -19.12789 -19.12637 -19.12226 -19.12101 -19.11913 -19.11674 -19.11605 -19.11500 -19.11404 -19.11311 -19.11095 -1.03031 -1.02368 -1.02186 -1.01817 -1.01719 -1.01524 -1.01340 -1.00838 -1.00608 -1.00327 -0.99974 -0.99508 -0.99345 -0.99158 -0.98846 -0.54670 -0.54480 -0.54339 -0.54198 -0.53853 -0.53668 -0.53333 -0.53011 -0.52934 -0.52631 -0.52592 -0.52260 -0.51997 -0.51895 -0.51533 -0.44874 -0.43684 -0.43300 -0.42856 -0.41674 -0.41014 -0.40473 -0.40031 -0.39234 -0.39126 -0.38848 -0.38562 -0.37616 -0.37210 -0.36157 -0.33086 -0.32995 -0.32954 -0.32691 -0.32622 -0.32575 -0.32433 -0.32239 -0.32135 -0.32048 -0.31807 -0.31726 -0.31549 -0.31440 -0.31075 -0.00123 0.02741 0.02969 0.04302 0.05593 0.05972 0.06977 0.07818 0.08254 0.09189 0.09905 0.10923 0.11217 0.11681 0.11761 0.12450 0.12710 0.12937 0.14135 0.14344 0.15241 0.15603 0.16097 0.16121 0.16347 0.16891 0.17360 0.17807 0.18081 0.18382 0.18826 0.19195 0.19442 0.19655 0.20170 0.20579 0.21099 0.21413 0.21711 0.21923 0.22575 0.22935 0.23244 0.23483 0.23815 0.24380 0.24842 0.25085 0.25650 0.26185 0.26416 0.26636 0.26865 0.26948 0.27394 0.27704 0.28350 0.28465 0.28587 0.28943 0.29108 0.29568 0.29773 0.29967 0.30154 0.30536 0.31055 0.32265 0.32767 0.33451 0.34220 0.35016 0.35529 0.37373 0.37914 0.39092 0.40325 0.42372 0.42964 0.44159 0.44931 0.46076 0.46910 0.47504 0.48533 0.49195 0.50329 0.51990 0.52329 0.52755 0.52883 0.53309 0.53757 0.55301 0.55622 0.56079 0.56817 0.57332 0.58087 0.59185 0.59655 0.60639 0.61245 0.61554 0.61732 0.62697 0.63102 0.63666 0.65160 0.65228 0.65576 0.66643 0.67307 0.68368 0.68652 0.70161 0.70907 0.71850 0.73003 0.76947 0.93015 0.93288 0.94867 0.96175 0.97074 0.97379 0.98744 0.99467 0.99769 1.00844 1.01033 1.02032 1.02479 1.03119 1.03936 1.04099 1.04824 1.05070 1.05839 1.06130 1.06502 1.06960 1.07356 1.08462 1.08883 1.09147 1.09221 1.09349 1.10043 1.10554 1.10912 1.11532 1.11894 1.12246 1.13042 1.13544 1.13880 1.14626 1.15512 1.16499 1.17269 1.18339 1.18448 1.22183 1.25398 1.25948 1.26080 1.26822 1.26996 1.28557 1.29204 1.29984 1.30602 1.30971 1.31556 1.32462 1.33238 1.33622 1.34194 1.35164 1.35886 1.36619 1.37692 1.38412 1.39304 1.40163 1.41205 1.41792 1.42729 1.43567 1.43813 1.44566 1.44866 1.45820 1.46186 1.47033 1.48536 1.48945 1.49680 1.50168 1.51106 1.51726 1.53096 1.53701 1.54358 1.55672 1.57094 1.58066 1.58543 1.60755 1.61205 1.63056 1.63306 1.63791 1.64999 1.65723 1.67253 1.67917 1.68216 1.69255 1.69957 1.70813 1.72168 1.72914 1.73454 1.74568 1.75233 1.76158 1.77215 1.77615 1.78351 1.79172 1.80695 1.81467 1.81823 1.83800 1.84786 1.86261 1.86833 1.90535 2.03036 2.03890 2.04654 2.05275 2.06062 2.06561 2.07566 2.17403 2.18650 2.20652 2.23771 2.24558 2.25431 2.28155 2.30223 2.31766 2.32727 2.33863 2.34679 2.35232 2.36398 2.37545 2.39071 2.40706 2.41492 2.42801 2.43966 2.45570 2.46355 2.51007 2.54844 2.55498 2.55859 2.57540 2.57902 2.58467 2.63138 2.66605 2.68210 2.69843 2.70952 2.71607 2.71787 2.72986 2.73866 2.74308 2.76034 2.76688 2.77599 2.77846 2.79715 2.80197 2.81235 2.81949 2.84815 2.85422 2.86308 2.91640 2.92403 2.95828 3.07105 3.07587 3.07988 3.08481 3.08614 3.09087 3.09299 3.10024 3.10549 3.11167 3.11314 3.11581 3.11931 3.12207 3.13714 3.14213 3.14382 3.14658 3.15516 3.16109 3.16427 3.16863 3.17123 3.17977 3.19026 3.19639 3.20635 3.20836 3.21824 3.23500 3.30141 3.30385 3.31045 3.31397 3.31819 3.32201 3.32515 3.32790 3.34481 3.35393 3.35434 3.36250 3.37727 3.38250 3.39197 3.68435 3.69901 3.70394 3.71915 3.72445 3.73250 3.73804 3.74326 3.75228 3.75902 3.76611 3.77183 3.77791 3.79515 3.83545 3.91183 3.91854 3.92171 3.92591 3.93122 3.93459 3.93793 3.94465 3.94572 3.95093 3.96349 3.97003 3.98341 4.00078 4.02805 5.00494 5.01248 5.01882 5.02194 5.02789 5.03317 5.03794 5.04641 5.05318 5.05723 5.06584 5.07441 5.08678 5.11077 5.24486 5.36465 5.38787 5.41016 5.42015 5.42538 5.44137 5.45021 5.45521 5.47084 5.48181 5.51438 5.51702 5.54015 5.55691 5.60236 5.64775 5.66248 5.66976 5.67214 5.67851 5.68222 5.68464 5.70039 5.70786 5.73917 5.74384 5.75240 5.77020 5.81364 5.85546 49.88116 49.89250 49.90009 49.91072 49.91288 49.91889 49.92100 49.93416 49.93795 49.94583 49.95674 49.96217 49.96530 49.97592 50.00956 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 -0.691314 0.409587 0.381383 -0.760177 0.346114 -0.699252 0.309882 0.415895 0.388158 -0.781147 0.353599 -0.773679 0.404661 -0.819778 0.402950 0.416052 -0.703540 0.343031 0.373452 -0.775206 0.391289 0.400383 -0.779786 0.353066 0.405162 -0.725937 0.379607 0.354981 -0.803198 0.443181 0.406506 -0.773631 0.359737 0.395854 -0.880372 0.434068 0.426431 -0.754686 0.410952 0.344607 -0.764583 0.371754 0.366734 0.377839 0.319373 -0.00000 -7.96172683e-01 3.87880323e-01 1.72095667e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0237 0.9859 4.3742 4.9195 -89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406 11.0896 1.5700 -12.6596 -8.2352 -14.1231 -0.5406 -138.7103 -24.0216 58.4936 24.0527 1.5437 -20.5708 42.5865 23.7777 27.0492 -0.1903 -2604.9397 -2064.0679 -1363.8414 38.6134 -190.4243 -288.2516 133.8721 -9.7803 -6.3870 -916.9802 -582.9620 -780.9902 -136.1653 -186.8209 51.9176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2283158 4.433E-9 1.404E-5 6.9617734,1.5004705,-8.4622439,-7.2834768,3.060834,-10.1629342 C01 [X(H30O15)] -0.7782344 0.4682838 -1.7091212 0.000015932 0.000009529 -0.000001679 0.000019608 0.000005039 -0.000021621 0.000025906 0.000014297 0.000016430 -0.000013730 -0.000008745 -0.000005046 0.000004679 -0.000016245 0.000008245 0.000006918 -0.000001682 -0.000016932 0.000009160 0.000000537 0.000004202 -0.000006900 0.000007074 -0.000000066 0.000000920 -0.000006699 0.000009157 -0.000025515 0.000007514 -0.000009869 0.000006503 0.000006081 0.000025699 -0.000015415 -0.000012554 0.000011077 0.000019983 -0.000003216 -0.000011032 0.000012562 -0.000006271 0.000006026 0.000004932 0.000010528 0.000008719 0.000007933 0.000008776 -0.000013534 -0.000017005 -0.000006902 -0.000007329 0.000002928 0.000002593 -0.000008631 0.000008903 -0.000003568 0.000006734 0.000010530 -0.000015652 0.000003173 0.000007463 0.000014255 -0.000005697 -0.000024750 0.000005409 -0.000012484 0.000028702 -0.000006356 0.000016459 -0.000012750 0.000015812 0.000001635 -0.000013762 0.000006837 -0.000010524 -0.000002072 -0.000004670 0.000018142 0.000012284 0.000000020 0.000003008 -0.000015134 0.000002491 -0.000003312 0.000010533 -0.000017980 -0.000012019 -0.000018627 0.000009359 0.000001380 -0.000005119 0.000000640 0.000016824 -0.000029815 0.000027126 0.000004469 -0.000006417 -0.000008185 0.000001547 0.000017492 -0.000007230 -0.000028322 0.000031393 0.000016815 0.000010471 0.000000525 -0.000021607 0.000002536 -0.000020969 0.000017090 0.000003246 0.000002265 -0.000016117 0.000004028 -0.000000896 0.000006965 0.000003298 -0.000004054 -0.000000602 -0.000006422 -0.000011262 0.000041823 0.000022583 0.000025403 -0.000025114 -0.000014861 -0.000017062 -0.000015788 -0.000015987 -0.000039599 -0.000035843 -0.000003805 0.000007394 0.000004417 0.000000089 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:.2752,3.0214,-2.2645;-.8008,3.1467,.9032;.824,3.078,-.456;3.6053,-.6764,.4508;4.5671,-.74,.5007;2.6606,.7447,-1.6669;2.7764,1.6939,-1.534;3.4072,-.1607,-.3673;1.7348,.5648,-1.3797;-1.7756,3.0102,1.0034;-2.1628,3.8833,1.139;.8946,3.2499,.5037;1.3499,2.4767,.9029;-2.0808,1.5966,-1.3858;-2.0932,2.131,-.5642;-2.6177,.8028,-1.1824;-1.8652,-3.0073,-.4903;-1.1906,-2.8737,-1.1842;-1.332,-3.1046,.3241;-2.773,.56,1.9226;-2.488,1.455,1.6518;-3.0683,.1296,1.0939;-3.3594,-.7213,-.4992;-4.2657,-.9801,-.7057;-2.829,-1.5565,-.4954;2.1637,-3.0586,-.0093;2.6879,-2.2502,.1681;1.6522,-2.8563,-.8181;.177,.0227,-.8199;-.5846,.5926,-1.055;.08,-.1515,.1445;-.0114,-3.1683,1.6295;.0782,-3.8326,2.3232;.829,-3.1884,1.1081;-.2073,-.4424,1.8876;-.2034,-1.422,1.9259;-1.1419,-.1483,1.9801;.375,-2.36,-2.066;.2921,-1.4409,-1.7117;.54,-2.271,-3.0125;2.0421,1.1578,1.9567;2.6815,.5814,1.4957;-.5565,2.5289,-2.1522;1.2397,.6004,2.0257;.0018,3.9091,-2.527; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF29 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:.2752,3.0214,-2.2645;-.8008,3.1467,.9032;.824,3.078,-.456;3.6053,-.6764,.4508;4.5671,-.74,.5007;2.6606,.7447,-1.6669;2.7764,1.6939,-1.534;3.4072,-.1607,-.3673;1.7348,.5648,-1.3797;-1.7756,3.0102,1.0034;-2.1628,3.8833,1.139;.8946,3.2499,.5037;1.3499,2.4767,.9029;-2.0808,1.5966,-1.3858;-2.0932,2.131,-.5642;-2.6177,.8028,-1.1824;-1.8652,-3.0073,-.4903;-1.1906,-2.8737,-1.1842;-1.332,-3.1046,.3241;-2.773,.56,1.9226;-2.488,1.455,1.6518;-3.0683,.1296,1.0939;-3.3594,-.7213,-.4992;-4.2657,-.9801,-.7057;-2.829,-1.5565,-.4954;2.1637,-3.0586,-.0093;2.6879,-2.2502,.1681;1.6522,-2.8563,-.8181;.177,.0227,-.8199;-.5846,.5926,-1.055;.08,-.1515,.1445;-.0114,-3.1683,1.6295;.0782,-3.8326,2.3232;.829,-3.1884,1.1081;-.2073,-.4424,1.8876;-.2034,-1.422,1.9259;-1.1419,-.1483,1.9801;.375,-2.36,-2.066;.2921,-1.4409,-1.7117;.54,-2.271,-3.0125;2.0421,1.1578,1.9567;2.6815,.5814,1.4957;-.5565,2.5289,-2.1522;1.2397,.6004,2.0257;.0018,3.9091,-2.527; Optimization 15-agua/ CONF29 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/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 3 43 45 10 12 12 5 8 27 7 8 9 29 11 15 21 13 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8907 0.9731 0.9653 0.9894 1.7449 0.9776 0.9652 0.9871 1.8435 0.9654 1.751 0.9859 1.7418 0.9647 1.8252 1.8293 0.9821 1.8246 0.9801 0.9796 1.8319 1.8276 0.9769 0.9783 1.7418 1.8689 1.858 0.9776 0.9794 1.7792 1.8294 0.9649 0.9894 0.9797 0.9781 1.7455 1.8533 0.9799 0.9848 1.7177 1.7904 0.9647 0.9893 1.7817 0.9804 0.9842 1.7889 0.9885 0.9648 0.9765 0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 43 1 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 1 1 1 3 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 12 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 98.7937 108.3512 104.7619 164.8567 106.099 116.5869 102.6508 110.801 104.5959 95.1524 106.5473 98.6797 122.4683 119.1355 124.2864 80.046 98.2923 108.1113 107.1085 105.1245 99.0803 88.0513 103.2111 105.4312 112.7558 162.0314 104.8209 96.0909 97.3978 82.7088 121.6571 119.2014 117.4258 107.6955 106.1401 105.0042 110.7694 98.3284 166.5428 115.9104 117.2492 92.199 105.1481 115.026 111.3719 126.5053 103.5466 90.3818 106.6297 124.4251 101.4846 101.5238 101.265 81.4116 107.3785 125.1879 125.9217 100.7169 90.9281 129.162 93.75 124.5651 106.2715 113.7292 98.1156 103.5202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 6 12 10 14 17 10 20 17 4 14 29 26 32 20 29 35 10 4 6 12 10 14 17 10 20 17 4 14 29 26 32 20 29 35 2 8 9 13 15 16 19 21 22 25 27 30 31 34 36 37 39 44 2 8 9 13 15 16 19 21 22 25 27 30 31 34 36 37 39 44 12 6 29 41 14 23 32 20 23 23 26 29 35 32 35 35 38 41 12 6 29 41 14 23 32 20 23 23 26 29 35 32 35 35 38 41 17 13 1 6 1 4 1 4 1 1 10 1 2 1 4 1 4 1 17 13 1 6 1 4 1 4 1 1 10 1 2 1 4 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.7739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.628 187.9178 191.4667 173.1766 169.4464 171.4265 172.7379 174.9444 178.8656 177.4359 183.9976 178.3967 171.5335 170.0996 170.597 174.7924 173.2171 173.8484 190.7075 178.8287 181.4127 170.5636 172.9087 189.5183 183.5492 173.2008 180.359 178.0982 177.7637 176.697 174.9912 171.1143 179.9502 170.5453 185.2039 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 43 45 3 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 15 15 21 21 1 1 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 18 18 19 19 19 18 18 18 25 25 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 3 3 43 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 12 12 45 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 13 3 13 3 13 2 13 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 16 22 24 16 22 24 33 34 36 33 34 36 28 39 40 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 13 42 13 42 13 42 -64.7394 44.1027 111.7293 -75.2233 178.9795 159.9183 54.1211 -123.1651 132.6135 -7.8615 -112.0829 43.327 -83.6527 162.2811 155.8576 28.8779 -85.1883 -104.6155 145.413 17.9546 -92.0169 98.2244 -11.7471 37.8872 149.8222 132.7268 44.1743 -113.9389 157.5085 10.6346 -77.918 -101.2074 -3.2183 110.0042 -152.0067 -7.8719 90.1172 134.1996 24.7379 28.4627 -80.9991 -11.2232 105.1169 -115.8319 86.6137 -157.0462 -17.995 -92.683 38.3192 159.4944 162.487 -66.5109 54.6643 -32.3185 86.1697 -22.3782 -113.4705 119.6885 89.268 -1.8242 -128.6653 -129.325 -8.2536 93.3729 121.2028 -117.7258 -16.0993 44.5774 -49.4158 -161.4158 8.1305 -113.8488 126.256 -88.6882 149.3325 29.4373 -61.6688 -166.537 21.8949 43.653 -61.2152 127.2167 -94.5749 19.6471 117.5706 -107.0109 25.9504 9.4616 144.8802 -82.1585 -33.8888 57.7687 170.483 -104.9106 144.8031 19.5434 125.0404 14.754 -110.5057 0.9589 -109.3275 125.4129 172.3719 71.5931 -55.6188 -65.9833 -166.762 66.026 52.3152 -48.4635 -175.6755 -54.864 48.6958 -136.8271 166.9247 -89.5154 84.9616 48.6586 152.2185 -33.3045 52.051 -63.3156 148.1036 32.7369 -43.4626 -158.8292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00018 0.00024 0.00034 0.00038 0.00066 0.00110 0.00119 0.00126 0.00135 0.00142 0.00164 0.00177 0.00221 0.00239 0.00273 0.00294 0.00301 0.00348 0.00360 0.00378 0.00381 0.00400 0.00426 0.00449 0.00467 0.00500 0.00515 0.00541 0.00557 0.00574 0.00616 0.00651 0.00664 0.00703 0.00718 0.00748 0.00759 0.00789 0.00817 0.00830 0.00851 0.00865 0.00902 0.00927 0.00940 0.00960 0.00978 0.01005 0.01015 0.01055 0.01100 0.01131 0.01182 0.01191 0.01217 0.01266 0.01315 0.01320 0.01347 0.01398 0.01429 0.01456 0.01483 0.01511 0.01551 0.01574 0.01612 0.01634 0.01707 0.01720 0.01751 0.01790 0.01872 0.01896 0.01939 0.02060 0.02183 0.02521 0.03147 0.03444 0.03606 0.03749 0.03898 0.03921 0.04188 0.04407 0.04504 0.04621 0.04684 0.04781 0.05471 0.05559 0.06291 0.06749 0.07181 0.09535 0.15543 0.21349 0.28302 0.34255 0.36821 0.37333 0.38824 0.40584 0.41091 0.41279 0.42630 0.42970 0.43407 0.44353 0.44871 0.45243 0.45363 0.45876 0.46013 0.46336 0.46690 0.46913 0.47170 0.47651 0.48817 0.49088 0.52651 0.52699 0.52736 0.52771 0.52777 0.52843 0.52855 Angle between quadratic step and forces= 79.04 degrees. 1 2 3 0.00402627 0.00008385 0.00000002 0.00009312 0.00004196 0.00004196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.57292 1.83881 1.82410 1.86973 3.29734 1.84739 1.82389 1.86541 3.48368 1.82426 3.30900 1.86315 3.29151 1.82301 3.44916 3.45689 1.85585 3.44807 1.85214 1.85121 3.46188 3.45360 1.84607 1.84864 3.29150 3.53173 3.51107 1.84740 1.85080 3.36211 3.45707 1.82336 1.86967 1.85132 1.84842 3.29847 3.50231 1.85178 1.86097 3.24599 3.38328 1.82299 1.86943 3.36695 1.85263 1.85983 3.38053 1.86802 1.82325 1.84535 1.85086 1.72427 1.89108 1.82844 2.87729 1.85178 2.03483 1.79159 1.93384 1.82554 1.66072 1.85960 1.72229 2.13748 2.07931 2.16921 1.39707 1.71552 1.88690 1.86940 1.83477 1.72928 1.53678 1.80137 1.84012 1.96796 2.82798 1.82947 1.67710 1.69991 1.44354 2.12332 2.08046 2.04947 1.87964 1.85249 1.83267 1.93329 1.71615 2.90672 2.02302 2.04638 1.60918 1.83518 2.00758 1.94381 2.20793 1.80723 1.57746 1.86104 2.17163 1.77124 1.77192 1.76741 1.42090 1.87411 2.18494 2.19775 1.75784 1.58699 2.25430 1.63625 2.17407 1.85479 1.98495 1.71244 1.80677 3.03293 2.97802 3.27978 3.34172 3.02250 2.95740 2.99196 3.01485 3.05336 3.12179 3.09684 3.21136 3.11361 2.99382 2.96880 2.97748 3.05070 3.02321 3.03423 3.32847 3.12115 3.16625 2.97690 3.01783 3.30772 3.20354 3.02292 3.14786 3.10840 3.10256 3.08394 3.05417 2.98651 3.14072 2.97658 3.23242 -1.12992 0.76974 1.95004 -1.31289 3.12378 2.79110 0.94459 -2.14964 2.31454 -0.13721 -1.95622 0.75620 -1.46002 2.83234 2.72023 0.50401 -1.48682 -1.82589 2.53794 0.31337 -1.60600 1.71434 -0.20502 0.66126 2.61489 2.31652 0.77099 -1.98861 2.74904 0.18561 -1.35993 -1.76640 -0.05617 1.91994 -2.65302 -0.13739 1.57284 2.34222 0.43176 0.49677 -1.41370 -0.19588 1.83464 -2.02165 1.51169 -2.74097 -0.31407 -1.61762 0.66880 2.78370 2.83593 -1.16083 0.95407 -0.56406 1.50394 -0.39057 -1.98043 2.08896 1.55802 -0.03184 -2.24563 -2.25715 -0.14405 1.62966 2.11539 -2.05470 -0.28099 0.77802 -0.86247 -2.81724 0.14190 -1.98704 2.20358 -1.54790 2.60634 0.51378 -1.07632 -2.90662 0.38214 0.76189 -1.06841 2.22035 -1.65064 0.34291 2.05199 -1.86769 0.45292 0.16514 2.52864 -1.43394 -0.59147 1.00825 2.97549 -1.83103 2.52729 0.34110 2.18237 0.25751 -1.92869 0.01674 -1.90812 2.18887 3.00846 1.24954 -0.97073 -1.15163 -2.91055 1.15237 0.91307 -0.84585 -3.06612 -0.95756 0.84990 -2.38808 2.91339 -1.56234 1.48286 0.84925 2.65671 -0.58127 0.90846 -1.10507 2.58489 0.57137 -0.75857 -2.77209 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 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-1.06403 2.21756 -1.65093 0.34284 2.05278 -1.86944 0.45021 0.16615 2.52711 -1.43642 -0.59255 1.00701 2.97416 -1.83113 2.52869 0.34225 2.18210 0.25874 -1.92770 0.01451 -1.90885 2.18789 3.01041 1.25061 -0.96982 -1.15169 -2.91148 1.15127 0.91520 -0.84459 -3.06503 -0.95592 0.84718 -2.38419 2.91511 -1.56498 1.48684 0.85130 2.65439 -0.57697 0.90752 -1.10580 2.58077 0.56745 -0.75514 -2.76846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.055962 0.004033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120574e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1482.2901006920 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) -0.0518190293 PCM SMD-Coulomb. 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2.378175 6.548248 7.184937 4.221660 3.686685 5.729286 3.937544 4.053613 4.257539 3.227577 3.953982 3.314779 3.376927 4.280064 7.447926 7.016533 7.687676 6.222245 5.448343 6.068112 6.070521 6.740425 6.481894 7.717629 7.239908 7.170410 4.248513 3.675616 4.861265 8.207772 9.135979 8.017061 6.202271 6.949209 6.171283 6.297084 5.419543 6.222447 5.642454 5.868340 1.535331 5.762595 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:-2.7726,-1.5948,2.0229;-3.1769,-.3684,-1.0659;-2.5449,-1.9608,.1819;2.0199,-3.0241,-.6466;2.4483,-3.8819,-.7568;.2646,-2.8793,1.4258;-.5622,-3.3329,1.2195;1.4363,-3.1093,.1451;.0878,-1.9325,1.2151;-3.4198,.5904,-1.0902;-4.3686,.6293,-1.2599;-2.6393,-2.0053,-.7901;-1.736,-2.0971,-1.1642;-2.3241,1.1931,1.407;-2.7903,1.0757,.5529;-1.7887,2.0059,1.2964;2.0434,2.8143,.8226;2.151,2.0803,1.4582;2.3686,2.4323,-.0172;-1.5035,2.5175,-1.7666;-2.2313,1.8925,-1.5787;-1.2512,2.8785,-.8918;-.6388,3.3264,.7729;-.7545,4.241,1.0577;.3352,3.1537,.7915;3.65,-.8362,.0751;3.111,-1.609,-.1934;3.2362,-.5133,.9005;.0143,-.2422,.801;-.8123,.2233,1.0468;.1753,-.0011,-.1401;2.9831,1.3557,-1.4012;3.6575,1.5861,-2.0514;3.3028,.5424,-.9377;.4016,.5289,-1.8352;1.3089,.899,-1.8052;-.2237,1.2873,-1.8846;2.2413,.3648,2.1942;1.3748,.1254,1.783;2.1855,.0948,3.1188;-.2128,-2.1426,-2.1677;.546,-2.555,-1.7119;-2.6317,-.6322,2.0017;-.0024,-1.1863,-2.1432;-3.7068,-1.7019,2.2407; 0.3145394 0.2779890 0.2162727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.08D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22831578909 -1147.22831579 1 1.143314819688e+03 -5.676155609735e+03 1.903360138816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13719 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.55D+01 1.43D+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= 1.86D+00 1.45D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.88D-02 1.19D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.92D-05 6.78D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.90D-08 1.94D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.19D-10 6.11D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.13D-14 2.02D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.38D-15 2.81D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.61D-15 4.05D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.84D-15 4.43D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 7.68D-15 6.35D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.77D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 768 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.504 -1.672 171.277 -1.438 -0.218 165.321 159.333 -1.083 158.802 -1.544 -0.342 152.855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19707.600S Thu Jul 18 09:27:52 2024 -19.12815 -19.12802 -19.12802 -19.12793 -19.12789 -19.12637 -19.12226 -19.12101 -19.11913 -19.11674 -19.11605 -19.11500 -19.11404 -19.11311 -19.11095 -1.03031 -1.02368 -1.02186 -1.01817 -1.01719 -1.01524 -1.01340 -1.00838 -1.00608 -1.00327 -0.99974 -0.99508 -0.99345 -0.99158 -0.98846 -0.54670 -0.54480 -0.54339 -0.54198 -0.53853 -0.53668 -0.53333 -0.53011 -0.52934 -0.52631 -0.52592 -0.52260 -0.51997 -0.51895 -0.51533 -0.44874 -0.43684 -0.43300 -0.42856 -0.41674 -0.41014 -0.40473 -0.40031 -0.39234 -0.39126 -0.38848 -0.38562 -0.37616 -0.37210 -0.36157 -0.33086 -0.32995 -0.32954 -0.32691 -0.32622 -0.32575 -0.32433 -0.32239 -0.32135 -0.32048 -0.31807 -0.31726 -0.31549 -0.31440 -0.31075 -0.00123 0.02741 0.02969 0.04302 0.05593 0.05972 0.06977 0.07818 0.08254 0.09189 0.09905 0.10923 0.11217 0.11681 0.11761 0.12450 0.12710 0.12937 0.14135 0.14344 0.15241 0.15603 0.16097 0.16121 0.16347 0.16891 0.17360 0.17807 0.18081 0.18382 0.18826 0.19195 0.19442 0.19655 0.20170 0.20579 0.21099 0.21413 0.21711 0.21923 0.22575 0.22935 0.23244 0.23483 0.23815 0.24380 0.24842 0.25085 0.25650 0.26185 0.26416 0.26636 0.26865 0.26948 0.27394 0.27704 0.28350 0.28465 0.28587 0.28943 0.29108 0.29568 0.29773 0.29967 0.30154 0.30536 0.31055 0.32265 0.32767 0.33451 0.34220 0.35016 0.35529 0.37373 0.37914 0.39092 0.40325 0.42372 0.42964 0.44159 0.44931 0.46076 0.46910 0.47504 0.48533 0.49195 0.50329 0.51990 0.52329 0.52755 0.52883 0.53309 0.53757 0.55301 0.55622 0.56079 0.56817 0.57332 0.58087 0.59185 0.59655 0.60639 0.61245 0.61554 0.61732 0.62697 0.63102 0.63666 0.65160 0.65228 0.65576 0.66643 0.67307 0.68368 0.68652 0.70161 0.70907 0.71850 0.73003 0.76947 0.93015 0.93288 0.94867 0.96175 0.97074 0.97379 0.98744 0.99467 0.99769 1.00844 1.01033 1.02032 1.02479 1.03119 1.03936 1.04099 1.04824 1.05070 1.05839 1.06130 1.06502 1.06960 1.07356 1.08462 1.08883 1.09147 1.09221 1.09349 1.10043 1.10554 1.10912 1.11532 1.11894 1.12246 1.13042 1.13544 1.13880 1.14626 1.15512 1.16499 1.17269 1.18339 1.18448 1.22183 1.25398 1.25948 1.26080 1.26822 1.26996 1.28557 1.29204 1.29984 1.30602 1.30971 1.31556 1.32462 1.33238 1.33622 1.34194 1.35164 1.35886 1.36619 1.37692 1.38412 1.39304 1.40163 1.41205 1.41792 1.42729 1.43567 1.43813 1.44566 1.44866 1.45820 1.46186 1.47033 1.48536 1.48945 1.49680 1.50168 1.51106 1.51726 1.53096 1.53701 1.54358 1.55672 1.57094 1.58066 1.58543 1.60755 1.61205 1.63056 1.63306 1.63791 1.64999 1.65723 1.67253 1.67917 1.68216 1.69255 1.69957 1.70813 1.72168 1.72914 1.73454 1.74568 1.75233 1.76158 1.77215 1.77615 1.78351 1.79172 1.80695 1.81467 1.81823 1.83800 1.84786 1.86261 1.86833 1.90535 2.03036 2.03890 2.04654 2.05275 2.06062 2.06561 2.07566 2.17403 2.18650 2.20652 2.23771 2.24558 2.25431 2.28155 2.30223 2.31766 2.32727 2.33863 2.34679 2.35232 2.36398 2.37545 2.39071 2.40706 2.41492 2.42801 2.43966 2.45570 2.46355 2.51007 2.54844 2.55498 2.55859 2.57540 2.57902 2.58467 2.63138 2.66605 2.68210 2.69843 2.70952 2.71607 2.71787 2.72986 2.73866 2.74308 2.76034 2.76688 2.77599 2.77846 2.79715 2.80197 2.81235 2.81949 2.84815 2.85422 2.86308 2.91640 2.92403 2.95828 3.07105 3.07587 3.07988 3.08481 3.08614 3.09087 3.09299 3.10024 3.10549 3.11167 3.11314 3.11581 3.11931 3.12207 3.13714 3.14213 3.14382 3.14658 3.15516 3.16109 3.16427 3.16863 3.17123 3.17977 3.19026 3.19639 3.20635 3.20836 3.21824 3.23500 3.30141 3.30385 3.31045 3.31397 3.31819 3.32201 3.32515 3.32790 3.34481 3.35393 3.35434 3.36250 3.37727 3.38250 3.39197 3.68435 3.69901 3.70394 3.71915 3.72445 3.73250 3.73804 3.74326 3.75228 3.75902 3.76611 3.77183 3.77791 3.79515 3.83545 3.91183 3.91854 3.92171 3.92591 3.93122 3.93459 3.93793 3.94465 3.94572 3.95093 3.96349 3.97003 3.98341 4.00078 4.02805 5.00494 5.01248 5.01882 5.02194 5.02789 5.03317 5.03794 5.04641 5.05318 5.05723 5.06584 5.07441 5.08678 5.11077 5.24486 5.36465 5.38787 5.41016 5.42015 5.42538 5.44137 5.45021 5.45521 5.47084 5.48181 5.51438 5.51702 5.54015 5.55691 5.60236 5.64775 5.66248 5.66976 5.67214 5.67851 5.68222 5.68464 5.70039 5.70786 5.73917 5.74384 5.75240 5.77020 5.81364 5.85546 49.88116 49.89250 49.90009 49.91072 49.91288 49.91889 49.92100 49.93416 49.93795 49.94583 49.95674 49.96217 49.96530 49.97592 50.00956 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 -0.691314 0.409587 0.381383 -0.760177 0.346114 -0.699252 0.309882 0.415895 0.388158 -0.781147 0.353599 -0.773679 0.404661 -0.819778 0.402950 0.416052 -0.703540 0.343031 0.373452 -0.775206 0.391289 0.400383 -0.779786 0.353066 0.405162 -0.725937 0.379607 0.354981 -0.803198 0.443181 0.406506 -0.773631 0.359737 0.395854 -0.880372 0.434068 0.426431 -0.754686 0.410951 0.344607 -0.764583 0.371754 0.366735 0.377839 0.319373 -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 -0.005207 0.001832 -0.001212 -0.017961 0.012366 -0.000775 0.012943 0.016466 -0.021558 0.008650 0.046489 -0.018041 -0.019873 0.000872 -0.014990 -0.00000 -7.96172726e-01 3.87880461e-01 1.72095677e+00 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF29/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/ CONF29 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 1482.2901006920 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) -0.0518190293 PCM SMD-Coulomb. 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3.617984 2.206305 1.781715 2.459366 2.203411 0.980367 0.000000 5.483689 3.483201 4.495343 5.015358 5.927168 5.343870 5.576331 5.119056 4.480141 3.366206 4.243023 4.227764 3.776186 3.905761 3.545905 3.617166 3.847116 4.176437 3.393860 1.779155 2.119010 2.138536 3.375265 4.202794 3.310193 4.832665 4.729581 4.792723 3.099757 3.173545 2.205082 3.243738 3.896287 3.726593 0.984177 1.583065 0.000000 5.385927 6.365741 5.689043 4.427622 5.175529 3.875869 4.741635 4.112978 3.297576 6.548710 7.462685 6.192238 5.758348 4.706202 5.340049 4.442956 2.814345 1.868912 3.030047 5.860516 6.047560 5.295203 4.368750 5.029002 3.657644 2.813850 3.217622 1.853343 2.696106 3.265055 3.138647 3.802591 4.639248 3.311707 4.432529 4.141246 4.854252 0.000000 4.496383 5.392436 4.720146 4.029651 4.864290 3.223114 4.003693 3.626274 2.492777 5.608892 6.519241 5.222454 4.827274 3.868256 4.445747 3.712282 2.932531 2.128342 3.090369 5.158197 5.237199 4.650812 3.914289 4.690233 3.351793 3.003007 3.150966 2.156776 1.717705 2.309731 2.270062 3.773581 4.695442 3.360551 3.768459 3.671252 4.166129 0.988514 0.000000 5.351508 6.817764 5.935277 4.892129 5.559100 3.924516 4.786114 4.435173 3.483490 7.027126 7.900356 6.555070 6.206988 4.947038 5.683747 4.771585 3.562111 2.588659 3.915632 6.583751 6.693805 5.970318 4.891169 5.484766 4.265767 3.503680 3.837971 2.528782 3.193737 3.646413 3.830215 4.759947 5.578696 4.231314 5.283246 5.065659 5.679819 0.964820 1.562847 0.000000 4.941041 3.626040 3.315550 2.841756 3.478073 3.699180 3.607242 3.000509 3.402642 4.349225 5.077308 2.793752 1.824639 5.325751 4.939987 5.629746 6.213151 6.047177 5.676087 4.852215 4.550080 5.283722 6.224065 7.172701 6.091653 4.653775 3.902617 4.895334 3.532234 4.036102 2.974554 4.799925 5.375459 4.591403 2.761329 3.420284 3.441547 5.597901 4.824202 6.221383 0.000000 5.087555 4.365624 3.673304 1.878095 2.508283 3.166908 3.228958 2.132651 3.027314 5.099787 5.873484 3.361268 2.391010 5.658038 5.426103 5.941603 6.123355 5.840574 5.573797 5.471231 5.245111 5.781466 6.493772 7.453052 6.237051 3.972697 3.127343 4.269725 3.456376 4.144167 3.021646 4.618433 5.190906 4.218175 3.089745 3.538504 3.922416 5.163086 4.481753 5.748521 0.976517 0.000000 0.973055 3.126807 2.254798 5.862640 6.631388 3.710650 3.491107 5.111873 3.115244 3.416969 3.904690 3.111154 3.601518 1.944244 2.245281 2.857994 5.926609 5.525154 6.202406 5.039217 4.399301 4.754246 4.599197 5.306906 4.959866 6.573585 6.224978 5.971487 2.931656 2.225739 3.586732 6.859814 7.803961 6.725839 5.026950 5.689030 4.958382 4.977599 4.083324 4.998160 5.051379 5.252155 0.000000 5.019661 3.450683 3.531347 3.115582 3.897946 3.959194 4.028516 3.317228 3.441391 3.993039 4.810488 3.074911 2.189331 4.863774 4.489835 5.021184 5.383916 5.317797 4.820397 4.014220 3.842613 4.432650 5.410515 6.345700 5.250010 4.287581 3.697847 4.495129 3.091992 3.580396 2.334299 3.990717 4.592353 3.919937 1.788898 2.486471 2.496912 5.123866 4.362689 5.841035 0.979433 1.536255 4.939671 0.000000 0.965273 3.604509 2.378175 6.548248 7.184937 4.221660 3.686685 5.729286 3.937544 4.053613 4.257539 3.227577 3.953982 3.314779 3.376927 4.280064 7.447926 7.016533 7.687676 6.222245 5.448343 6.068112 6.070521 6.740425 6.481894 7.717629 7.239908 7.170410 4.248513 3.675616 4.861265 8.207772 9.135979 8.017061 6.202271 6.949209 6.171283 6.297084 5.419543 6.222447 5.642454 5.868340 1.535331 5.762595 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:-2.7726,-1.5948,2.0229;-3.1769,-.3684,-1.0659;-2.5449,-1.9608,.1819;2.0199,-3.0241,-.6466;2.4483,-3.8819,-.7568;.2646,-2.8793,1.4258;-.5622,-3.3329,1.2195;1.4363,-3.1093,.1451;.0878,-1.9325,1.2151;-3.4198,.5904,-1.0902;-4.3686,.6293,-1.2599;-2.6393,-2.0053,-.7901;-1.736,-2.0971,-1.1642;-2.3241,1.1931,1.407;-2.7903,1.0757,.5529;-1.7887,2.0059,1.2964;2.0434,2.8143,.8226;2.151,2.0803,1.4582;2.3686,2.4323,-.0172;-1.5035,2.5175,-1.7666;-2.2313,1.8925,-1.5787;-1.2512,2.8785,-.8918;-.6388,3.3264,.7729;-.7545,4.241,1.0577;.3352,3.1537,.7915;3.65,-.8362,.0751;3.111,-1.609,-.1934;3.2362,-.5133,.9005;.0143,-.2422,.801;-.8123,.2233,1.0468;.1753,-.0011,-.1401;2.9831,1.3557,-1.4012;3.6575,1.5861,-2.0514;3.3028,.5424,-.9377;.4016,.5289,-1.8352;1.3089,.899,-1.8052;-.2237,1.2873,-1.8846;2.2413,.3648,2.1942;1.3748,.1254,1.783;2.1855,.0948,3.1188;-.2128,-2.1426,-2.1677;.546,-2.555,-1.7119;-2.6317,-.6322,2.0017;-.0024,-1.1863,-2.1432;-3.7068,-1.7019,2.2407; 0.3145394 0.2779890 0.2162727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.08D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22831578913 -1147.22831579 1 1.143314821153e+03 -5.676155610363e+03 1.903360137979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT233.300S Thu Jul 18 09:28:08 2024 -19.12815 -19.12802 -19.12802 -19.12793 -19.12789 -19.12637 -19.12226 -19.12101 -19.11913 -19.11674 -19.11605 -19.11500 -19.11404 -19.11311 -19.11095 -1.03031 -1.02368 -1.02186 -1.01817 -1.01719 -1.01524 -1.01340 -1.00838 -1.00608 -1.00327 -0.99974 -0.99508 -0.99345 -0.99158 -0.98846 -0.54670 -0.54480 -0.54339 -0.54198 -0.53853 -0.53668 -0.53333 -0.53011 -0.52934 -0.52631 -0.52592 -0.52260 -0.51997 -0.51895 -0.51533 -0.44874 -0.43684 -0.43300 -0.42856 -0.41674 -0.41014 -0.40473 -0.40031 -0.39234 -0.39126 -0.38848 -0.38562 -0.37616 -0.37210 -0.36157 -0.33086 -0.32995 -0.32954 -0.32691 -0.32622 -0.32575 -0.32433 -0.32239 -0.32135 -0.32048 -0.31807 -0.31726 -0.31549 -0.31440 -0.31075 -0.00123 0.02741 0.02969 0.04302 0.05593 0.05972 0.06977 0.07818 0.08254 0.09189 0.09905 0.10923 0.11217 0.11681 0.11761 0.12450 0.12710 0.12937 0.14135 0.14344 0.15241 0.15603 0.16097 0.16121 0.16347 0.16891 0.17360 0.17807 0.18081 0.18382 0.18826 0.19195 0.19442 0.19655 0.20170 0.20579 0.21099 0.21413 0.21711 0.21923 0.22575 0.22935 0.23244 0.23483 0.23815 0.24380 0.24842 0.25085 0.25650 0.26185 0.26416 0.26636 0.26865 0.26948 0.27394 0.27704 0.28350 0.28465 0.28587 0.28943 0.29108 0.29568 0.29773 0.29967 0.30154 0.30536 0.31055 0.32265 0.32767 0.33451 0.34220 0.35016 0.35529 0.37373 0.37914 0.39092 0.40325 0.42372 0.42964 0.44159 0.44931 0.46076 0.46910 0.47504 0.48533 0.49195 0.50329 0.51990 0.52329 0.52755 0.52883 0.53309 0.53757 0.55301 0.55622 0.56079 0.56817 0.57332 0.58087 0.59185 0.59655 0.60639 0.61245 0.61554 0.61732 0.62697 0.63102 0.63666 0.65160 0.65228 0.65576 0.66643 0.67307 0.68368 0.68652 0.70161 0.70907 0.71850 0.73003 0.76947 0.93015 0.93288 0.94867 0.96175 0.97074 0.97379 0.98744 0.99467 0.99769 1.00844 1.01033 1.02032 1.02479 1.03119 1.03936 1.04099 1.04824 1.05070 1.05839 1.06130 1.06502 1.06960 1.07356 1.08462 1.08883 1.09147 1.09221 1.09349 1.10043 1.10554 1.10912 1.11532 1.11894 1.12246 1.13042 1.13544 1.13880 1.14626 1.15512 1.16499 1.17269 1.18339 1.18448 1.22183 1.25398 1.25948 1.26080 1.26822 1.26996 1.28557 1.29204 1.29984 1.30602 1.30971 1.31556 1.32462 1.33238 1.33622 1.34194 1.35164 1.35886 1.36619 1.37692 1.38412 1.39304 1.40163 1.41205 1.41792 1.42729 1.43567 1.43813 1.44566 1.44866 1.45820 1.46186 1.47033 1.48536 1.48945 1.49680 1.50168 1.51106 1.51726 1.53096 1.53701 1.54358 1.55672 1.57094 1.58066 1.58543 1.60755 1.61205 1.63056 1.63306 1.63791 1.64999 1.65723 1.67253 1.67917 1.68216 1.69255 1.69957 1.70813 1.72168 1.72914 1.73454 1.74568 1.75233 1.76158 1.77215 1.77615 1.78351 1.79172 1.80695 1.81467 1.81823 1.83800 1.84786 1.86261 1.86833 1.90535 2.03036 2.03890 2.04654 2.05275 2.06062 2.06561 2.07566 2.17403 2.18650 2.20652 2.23771 2.24558 2.25431 2.28155 2.30223 2.31766 2.32727 2.33863 2.34679 2.35232 2.36398 2.37545 2.39071 2.40706 2.41492 2.42801 2.43966 2.45570 2.46355 2.51007 2.54844 2.55498 2.55859 2.57540 2.57902 2.58467 2.63138 2.66605 2.68210 2.69843 2.70952 2.71607 2.71787 2.72986 2.73866 2.74308 2.76034 2.76688 2.77599 2.77846 2.79715 2.80197 2.81235 2.81949 2.84815 2.85422 2.86308 2.91640 2.92403 2.95828 3.07105 3.07587 3.07988 3.08481 3.08614 3.09087 3.09299 3.10024 3.10549 3.11167 3.11314 3.11581 3.11931 3.12207 3.13714 3.14213 3.14382 3.14658 3.15516 3.16109 3.16427 3.16863 3.17123 3.17977 3.19026 3.19639 3.20635 3.20836 3.21824 3.23500 3.30141 3.30385 3.31045 3.31397 3.31819 3.32201 3.32515 3.32790 3.34481 3.35393 3.35434 3.36250 3.37727 3.38250 3.39197 3.68435 3.69901 3.70394 3.71915 3.72445 3.73250 3.73804 3.74326 3.75228 3.75902 3.76611 3.77183 3.77791 3.79515 3.83545 3.91183 3.91854 3.92171 3.92591 3.93122 3.93459 3.93793 3.94465 3.94572 3.95093 3.96349 3.97003 3.98341 4.00078 4.02805 5.00494 5.01248 5.01882 5.02194 5.02789 5.03317 5.03794 5.04641 5.05318 5.05723 5.06584 5.07441 5.08678 5.11077 5.24486 5.36465 5.38787 5.41016 5.42015 5.42538 5.44137 5.45021 5.45521 5.47084 5.48181 5.51438 5.51702 5.54015 5.55691 5.60236 5.64775 5.66248 5.66976 5.67214 5.67851 5.68222 5.68464 5.70039 5.70786 5.73917 5.74384 5.75240 5.77020 5.81364 5.85546 49.88116 49.89250 49.90009 49.91072 49.91288 49.91889 49.92100 49.93416 49.93795 49.94583 49.95674 49.96217 49.96530 49.97592 50.00956 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 -0.691314 0.409587 0.381383 -0.760177 0.346114 -0.699252 0.309882 0.415895 0.388158 -0.781147 0.353599 -0.773679 0.404661 -0.819778 0.402950 0.416052 -0.703540 0.343031 0.373452 -0.775206 0.391289 0.400383 -0.779786 0.353066 0.405162 -0.725937 0.379607 0.354981 -0.803198 0.443181 0.406506 -0.773631 0.359737 0.395854 -0.880372 0.434068 0.426431 -0.754686 0.410952 0.344607 -0.764583 0.371754 0.366734 0.377839 0.319373 -0.00000 -2.0237 0.9859 4.3742 4.9195 -89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406 11.0896 1.5700 -12.6596 -8.2352 -14.1231 -0.5406 -138.7103 -24.0216 58.4937 24.0527 1.5437 -20.5709 42.5865 23.7777 27.0492 -0.1903 -2604.9397 -2064.0679 -1363.8414 38.6134 -190.4243 -288.2516 133.8721 -9.7803 -6.3870 -916.9802 -582.9620 -780.9902 -136.1653 -186.8209 51.9176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2283158 RMSD=7.828e-10 Dipole=-0.7782344,0.4682838,-1.7091212 Quadrupole=6.9617732,1.5004702,-8.4622434,-7.2834768,3.060834,-10.1629348 PG=C01 [X(H30O15)] 0 0.275156092 3.0213935594 -2.2644619083 0 -0.800829242 3.1467133364 0.903248922 0 0.8239540819 3.0780209562 -0.4560423713 0 3.6053247994 -0.6763700824 0.4507810944 0 4.5670933717 -0.7399877121 0.500703642 0 2.6606046677 0.7447338528 -1.666901408 0 2.7763843281 1.693867891 -1.5340490738 0 3.4072024523 -0.1607104168 -0.3673106357 0 1.7347573846 0.5647713023 -1.3796969673 0 -1.7756494758 3.0102066822 1.0034310533 0 -2.1628426762 3.8833196853 1.1390372164 0 0.8945589925 3.2498700691 0.5037352549 0 1.3498774092 2.4767069725 0.9029475223 0 -2.0808270411 1.5966161811 -1.3857506918 0 -2.0932087671 2.1309934527 -0.5642260228 0 -2.6176575137 0.8028111087 -1.1824348711 0 -1.8651935524 -3.0073297714 -0.4903074275 0 -1.1906233497 -2.8736662134 -1.1841517055 0 -1.3320193923 -3.1045767194 0.3240973255 0 -2.7730041408 0.5599802358 1.9226487966 0 -2.4879805287 1.4550236923 1.6517835356 0 -3.068261539 0.1295689686 1.0939193162 0 -3.3593993948 -0.7213173262 -0.499174832 0 -4.2657067529 -0.9800528056 -0.7056996194 0 -2.8290214271 -1.5565241096 -0.4953514852 0 2.1637097919 -3.058572066 -0.0092977438 0 2.687924261 -2.2501862043 0.1681076035 0 1.6521988399 -2.8562589192 -0.8181143907 0 0.1770217729 0.0226595664 -0.8198699291 0 -0.5846274325 0.5926000031 -1.0550421362 0 0.0800398094 -0.1514579866 0.1445321265 0 -0.0114120636 -3.1683356615 1.6294776604 0 0.0781762361 -3.8326402209 2.3232248512 0 0.829036198 -3.188396286 1.1080580129 0 -0.2072628325 -0.4423607216 1.8875755997 0 -0.2033918614 -1.4219709887 1.9258920529 0 -1.1419001391 -0.1482513968 1.9800809934 0 0.3750041968 -2.3599515448 -2.0660464504 0 0.2921308049 -1.4408530722 -1.7117164204 0 0.5400210601 -2.2709554112 -3.0124746949 0 2.0421260946 1.1577659615 1.9567464183 0 2.6815021409 0.581363899 1.495720599 0 -0.5565415379 2.5289438483 -2.1521738344 0 1.2396889382 0.6004268031 2.0257117809 0 0.0018257064 3.9091381385 -2.5270477731 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:.2752,3.0214,-2.2645;-.8008,3.1467,.9032;.824,3.078,-.456;3.6053,-.6764,.4508;4.5671,-.74,.5007;2.6606,.7447,-1.6669;2.7764,1.6939,-1.534;3.4072,-.1607,-.3673;1.7348,.5648,-1.3797;-1.7756,3.0102,1.0034;-2.1628,3.8833,1.139;.8946,3.2499,.5037;1.3499,2.4767,.9029;-2.0808,1.5966,-1.3858;-2.0932,2.131,-.5642;-2.6177,.8028,-1.1824;-1.8652,-3.0073,-.4903;-1.1906,-2.8737,-1.1842;-1.332,-3.1046,.3241;-2.773,.56,1.9226;-2.488,1.455,1.6518;-3.0683,.1296,1.0939;-3.3594,-.7213,-.4992;-4.2657,-.9801,-.7057;-2.829,-1.5565,-.4954;2.1637,-3.0586,-.0093;2.6879,-2.2502,.1681;1.6522,-2.8563,-.8181;.177,.0227,-.8199;-.5846,.5926,-1.055;.08,-.1515,.1445;-.0114,-3.1683,1.6295;.0782,-3.8326,2.3232;.829,-3.1884,1.1081;-.2073,-.4424,1.8876;-.2034,-1.422,1.9259;-1.1419,-.1483,1.9801;.375,-2.36,-2.066;.2921,-1.4409,-1.7117;.54,-2.271,-3.0125;2.0421,1.1578,1.9567;2.6815,.5814,1.4957;-.5565,2.5289,-2.1522;1.2397,.6004,2.0257;.0018,3.9091,-2.527; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF29/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/ CONF29 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 1482.2901006920 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) -0.0518190293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.347811 0.000000 1.890705 2.119508 0.000000 5.668864 5.851059 4.759601 0.000000 6.341518 6.639509 5.431726 0.965162 0.000000 3.351212 4.935251 3.206820 2.719671 3.246168 0.000000 2.924375 4.565921 2.624874 3.200738 3.642871 0.965355 0.000000 4.851256 5.500991 4.143721 0.987133 1.560243 1.751049 2.280059 0.000000 2.991361 4.278722 2.828272 2.896568 3.641487 0.985934 1.543914 2.085263 0.000000 3.858115 0.989417 2.982046 6.546079 7.385599 5.651849 5.375180 6.228612 4.897184 0.000000 4.274408 1.566290 3.480480 7.384864 8.189901 6.402317 6.027856 7.046181 5.705092 0.964694 0.000000 2.845835 1.744876 0.977594 4.771417 5.422774 3.755834 3.180405 4.324830 3.385706 2.727113 3.186310 0.000000 3.388833 2.252653 1.576397 3.902998 4.567210 3.364797 2.930309 3.578004 3.002348 3.172324 3.791240 0.982073 0.000000 2.890118 3.046427 3.390674 6.393093 7.294743 4.825549 4.860448 5.851827 3.952648 2.792769 3.407388 3.893113 4.216922 0.000000 3.048404 2.203500 3.068942 6.433103 7.330500 5.073101 4.984433 5.961980 4.215610 1.825215 2.444709 3.364399 3.758585 0.980110 0.000000 3.802796 3.625579 4.189143 6.601582 7.538821 5.300767 5.478440 6.155627 4.363381 3.218631 3.884021 4.600753 4.784567 0.979618 1.556052 0.000000 6.638842 6.398993 6.653133 6.020431 6.891825 5.995432 6.688415 5.993040 5.148841 6.200808 7.086918 6.910637 6.507880 4.695171 5.143911 3.944923 0.000000 6.169871 6.383898 6.325444 5.522883 6.367309 5.306395 6.059864 5.400681 4.518732 6.304580 7.211052 6.685405 6.279858 4.562514 5.123045 3.943718 0.976899 0.000000 6.841868 6.300493 6.594039 5.503599 6.357830 5.892564 6.584585 5.621798 5.076628 6.168377 7.084144 6.735645 6.219193 5.058212 5.364674 4.380660 0.978257 1.532360 0.000000 5.734260 3.408788 4.993677 6.661684 7.588734 6.514838 6.635524 6.630103 5.587971 2.800587 3.468563 4.764435 4.659591 3.535425 3.019065 3.118436 4.401384 4.893472 4.249798 0.000000 5.042362 2.503717 4.248054 6.566096 7.477776 6.166532 6.157931 6.437431 5.273892 1.829309 2.503047 3.997632 4.041503 3.067969 2.350208 2.911184 4.988889 5.335093 4.887633 0.977604 0.000000 5.551560 3.778990 5.122996 6.752771 7.707573 6.389090 6.596449 6.644629 5.420071 3.158656 3.861666 5.078242 5.006544 3.045656 2.775946 2.416213 3.714469 4.211241 3.750581 0.979399 1.550732 0.000000 5.507642 4.845073 5.651308 7.029354 7.989330 6.305025 6.674723 6.791065 5.327267 4.323235 5.031716 5.905279 5.862644 2.791698 3.121401 1.827565 2.731041 3.131356 3.235425 2.801930 3.181580 1.829404 0.000000 6.249860 5.623548 6.514211 7.961332 8.918038 7.202263 7.578064 7.723947 6.232682 5.004366 5.610480 6.781100 6.787615 3.446069 3.797153 2.474257 3.149398 3.642915 3.765714 3.392356 3.827223 2.429766 0.964878 0.000000 5.807151 5.309434 5.901253 6.562823 7.507421 6.066656 6.562356 6.391806 5.109798 4.920465 5.718997 6.161546 5.973725 3.360788 3.760844 2.466419 1.741788 2.212161 2.304122 3.213947 3.714286 2.329362 0.989387 1.562252 0.000000 6.754138 6.937348 6.297007 2.822200 3.378193 4.178479 5.028511 3.173649 3.897513 7.305768 8.259999 6.455261 5.668671 6.448371 6.735049 6.256837 4.057839 3.558936 3.511893 6.418527 6.691036 6.225340 6.017265 6.792836 5.236388 0.000000 6.287161 6.468258 5.679238 1.843482 2.433638 3.512485 4.296595 2.273751 3.350852 6.949316 7.879882 5.794776 4.967281 6.320866 6.526123 6.268489 4.662366 4.154571 4.112695 6.387268 6.536044 6.297145 6.273183 7.122483 5.599825 0.979674 0.000000 6.207654 6.709405 6.002730 3.190096 3.835948 3.834641 4.741309 3.247960 3.467800 7.034457 7.987922 6.293339 5.611950 5.838304 6.242213 5.634997 3.535863 2.866343 3.204975 6.226146 6.467506 5.903710 5.456722 6.209218 4.677053 0.978140 1.553282 0.000000 3.329997 3.699330 3.144221 3.722426 4.647394 2.721587 3.171699 3.266880 1.741790 4.007841 4.921075 3.561134 3.219633 2.809883 3.108757 2.924093 3.668800 3.223640 3.655882 4.063591 3.906786 3.769069 3.628033 4.555909 3.411074 3.754723 3.527968 3.234860 0.000000 2.846219 3.225700 2.918942 4.629632 5.544038 3.305911 3.569123 4.120092 2.342162 3.391263 4.258355 3.417435 3.335550 1.831947 2.209835 2.047835 3.862418 3.521207 4.016184 3.695497 3.419566 3.316756 3.120052 4.018162 3.157419 4.688070 4.504123 4.117542 0.979922 0.000000 3.988522 3.497072 3.368031 3.577283 4.539480 3.277768 3.673300 3.366315 2.361006 3.765291 4.722181 3.515893 3.015781 3.172834 3.230315 3.154210 3.513255 3.284875 3.278272 3.436234 3.383389 3.300320 3.545256 4.504995 3.293372 3.580036 3.347578 3.273274 0.984781 1.560251 0.000000 7.318308 6.405500 6.638087 4.547527 5.304123 5.772166 6.435894 4.971911 5.102972 6.455916 7.388845 6.578863 5.852133 6.006567 6.101566 5.519907 2.820624 3.064944 1.857979 4.648944 5.244935 4.528502 4.661339 5.323594 3.879660 2.725580 3.203907 2.975853 4.027066 4.656164 3.363774 0.000000 8.250058 7.176375 7.485837 5.090075 5.747735 6.598666 7.259558 5.639545 5.982735 7.211316 8.121607 7.357919 6.591075 6.920594 6.972604 6.406604 3.517639 3.851126 2.552497 5.252124 5.915690 5.206761 5.428001 6.015061 4.645092 3.223243 3.736238 3.646763 4.975153 5.606670 4.277594 0.964682 0.000000 7.088171 6.544618 6.458670 3.801324 4.509618 5.150200 5.882975 4.241525 4.592986 6.724434 7.678637 6.466898 5.692692 6.130476 6.295392 5.749417 3.137902 3.071206 2.300387 5.261994 5.732328 5.118400 5.119831 5.841481 4.314547 1.745478 2.284559 2.120861 3.801698 4.579670 3.272976 0.989259 1.566994 0.000000 5.428604 3.768643 4.353050 4.081049 4.980610 4.718916 5.017284 4.269449 3.932026 3.893812 4.805842 4.094093 3.451831 4.287462 4.023714 4.097001 3.870675 4.039029 3.285869 2.754804 2.976128 3.023625 3.963630 4.846149 3.713936 4.008017 3.821899 4.074955 2.773838 3.142061 1.790354 2.745161 3.430053 3.036820 0.000000 6.126301 4.719704 5.194129 4.151891 5.025315 5.079887 5.527993 4.459366 4.316305 4.792403 5.710052 5.005410 4.319578 4.858355 4.732404 4.521065 3.333612 3.571333 2.582771 3.245158 3.683962 3.362578 4.041318 4.860347 3.574137 3.467938 3.483598 3.609705 3.125841 3.617984 2.206305 1.781715 2.459366 2.203411 0.980367 0.000000 5.483689 3.483201 4.495343 5.015358 5.927168 5.343870 5.576331 5.119056 4.480141 3.366206 4.243023 4.227764 3.776186 3.905761 3.545905 3.617166 3.847116 4.176437 3.393860 1.779155 2.119010 2.138536 3.375265 4.202794 3.310193 4.832665 4.729581 4.792723 3.099757 3.173545 2.205082 3.243738 3.896287 3.726593 0.984177 1.583065 0.000000 5.385927 6.365741 5.689043 4.427622 5.175529 3.875869 4.741635 4.112978 3.297576 6.548710 7.462685 6.192238 5.758348 4.706202 5.340049 4.442956 2.814345 1.868912 3.030047 5.860516 6.047560 5.295203 4.368750 5.029002 3.657644 2.813850 3.217622 1.853343 2.696106 3.265055 3.138647 3.802591 4.639248 3.311707 4.432529 4.141246 4.854252 0.000000 4.496383 5.392436 4.720146 4.029651 4.864290 3.223114 4.003693 3.626274 2.492777 5.608892 6.519241 5.222454 4.827274 3.868256 4.445747 3.712282 2.932531 2.128342 3.090369 5.158197 5.237199 4.650812 3.914289 4.690233 3.351793 3.003007 3.150966 2.156776 1.717705 2.309731 2.270062 3.773581 4.695442 3.360551 3.768459 3.671252 4.166129 0.988514 0.000000 5.351508 6.817764 5.935277 4.892129 5.559100 3.924516 4.786114 4.435173 3.483490 7.027126 7.900356 6.555070 6.206988 4.947038 5.683747 4.771585 3.562111 2.588659 3.915632 6.583751 6.693805 5.970318 4.891169 5.484766 4.265767 3.503680 3.837971 2.528782 3.193737 3.646413 3.830215 4.759947 5.578696 4.231314 5.283246 5.065659 5.679819 0.964820 1.562847 0.000000 4.941041 3.626040 3.315550 2.841756 3.478073 3.699180 3.607242 3.000509 3.402642 4.349225 5.077308 2.793752 1.824639 5.325751 4.939987 5.629746 6.213151 6.047177 5.676087 4.852215 4.550080 5.283722 6.224065 7.172701 6.091653 4.653775 3.902617 4.895334 3.532234 4.036102 2.974554 4.799925 5.375459 4.591403 2.761329 3.420284 3.441547 5.597901 4.824202 6.221383 0.000000 5.087555 4.365624 3.673304 1.878095 2.508283 3.166908 3.228958 2.132651 3.027314 5.099787 5.873484 3.361268 2.391010 5.658038 5.426103 5.941603 6.123355 5.840574 5.573797 5.471231 5.245111 5.781466 6.493772 7.453052 6.237051 3.972697 3.127343 4.269725 3.456376 4.144167 3.021646 4.618433 5.190906 4.218175 3.089745 3.538504 3.922416 5.163086 4.481753 5.748521 0.976517 0.000000 0.973055 3.126807 2.254798 5.862640 6.631388 3.710650 3.491107 5.111873 3.115244 3.416969 3.904690 3.111154 3.601518 1.944244 2.245281 2.857994 5.926609 5.525154 6.202406 5.039217 4.399301 4.754246 4.599197 5.306906 4.959866 6.573585 6.224978 5.971487 2.931656 2.225739 3.586732 6.859814 7.803961 6.725839 5.026950 5.689030 4.958382 4.977599 4.083324 4.998160 5.051379 5.252155 0.000000 5.019661 3.450683 3.531347 3.115582 3.897946 3.959194 4.028516 3.317228 3.441391 3.993039 4.810488 3.074911 2.189331 4.863774 4.489835 5.021184 5.383916 5.317797 4.820397 4.014220 3.842613 4.432650 5.410515 6.345700 5.250010 4.287581 3.697847 4.495129 3.091992 3.580396 2.334299 3.990717 4.592353 3.919937 1.788898 2.486471 2.496912 5.123866 4.362689 5.841035 0.979433 1.536255 4.939671 0.000000 0.965273 3.604509 2.378175 6.548248 7.184937 4.221660 3.686685 5.729286 3.937544 4.053613 4.257539 3.227577 3.953982 3.314779 3.376927 4.280064 7.447926 7.016533 7.687676 6.222245 5.448343 6.068112 6.070521 6.740425 6.481894 7.717629 7.239908 7.170410 4.248513 3.675616 4.861265 8.207772 9.135979 8.017061 6.202271 6.949209 6.171283 6.297084 5.419543 6.222447 5.642454 5.868340 1.535331 5.762595 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:-2.7726,-1.5948,2.0229;-3.1769,-.3684,-1.0659;-2.5449,-1.9608,.1819;2.0199,-3.0241,-.6466;2.4483,-3.8819,-.7568;.2646,-2.8793,1.4258;-.5622,-3.3329,1.2195;1.4363,-3.1093,.1451;.0878,-1.9325,1.2151;-3.4198,.5904,-1.0902;-4.3686,.6293,-1.2599;-2.6393,-2.0053,-.7901;-1.736,-2.0971,-1.1642;-2.3241,1.1931,1.407;-2.7903,1.0757,.5529;-1.7887,2.0059,1.2964;2.0434,2.8143,.8226;2.151,2.0803,1.4582;2.3686,2.4323,-.0172;-1.5035,2.5175,-1.7666;-2.2313,1.8925,-1.5787;-1.2512,2.8785,-.8918;-.6388,3.3264,.7729;-.7545,4.241,1.0577;.3352,3.1537,.7915;3.65,-.8362,.0751;3.111,-1.609,-.1934;3.2362,-.5133,.9005;.0143,-.2422,.801;-.8123,.2233,1.0468;.1753,-.0011,-.1401;2.9831,1.3557,-1.4012;3.6575,1.5861,-2.0514;3.3028,.5424,-.9377;.4016,.5289,-1.8352;1.3089,.899,-1.8052;-.2237,1.2873,-1.8846;2.2413,.3648,2.1942;1.3748,.1254,1.783;2.1855,.0948,3.1188;-.2128,-2.1426,-2.1677;.546,-2.555,-1.7119;-2.6317,-.6322,2.0017;-.0024,-1.1863,-2.1432;-3.7068,-1.7019,2.2407; 0.3145394 0.2779890 0.2162727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.08D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22831578913 -1147.22831579 1 1.143314821153e+03 -5.676155610363e+03 1.903360137979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT18501.400S Thu Jul 18 09:48:47 2024 -19.12815 -19.12802 -19.12802 -19.12793 -19.12789 -19.12637 -19.12226 -19.12101 -19.11913 -19.11674 -19.11605 -19.11500 -19.11404 -19.11311 -19.11095 -1.03031 -1.02368 -1.02186 -1.01817 -1.01719 -1.01524 -1.01340 -1.00838 -1.00608 -1.00327 -0.99974 -0.99508 -0.99345 -0.99158 -0.98846 -0.54670 -0.54480 -0.54339 -0.54198 -0.53853 -0.53668 -0.53333 -0.53011 -0.52934 -0.52631 -0.52592 -0.52260 -0.51997 -0.51895 -0.51533 -0.44874 -0.43684 -0.43300 -0.42856 -0.41674 -0.41014 -0.40473 -0.40031 -0.39234 -0.39126 -0.38848 -0.38562 -0.37616 -0.37210 -0.36157 -0.33086 -0.32995 -0.32954 -0.32691 -0.32622 -0.32575 -0.32433 -0.32239 -0.32135 -0.32048 -0.31807 -0.31726 -0.31549 -0.31440 -0.31075 -0.00123 0.02741 0.02969 0.04302 0.05593 0.05972 0.06977 0.07818 0.08254 0.09189 0.09905 0.10923 0.11217 0.11681 0.11761 0.12450 0.12710 0.12937 0.14135 0.14344 0.15241 0.15603 0.16097 0.16121 0.16347 0.16891 0.17360 0.17807 0.18081 0.18382 0.18826 0.19195 0.19442 0.19655 0.20170 0.20579 0.21099 0.21413 0.21711 0.21923 0.22575 0.22935 0.23244 0.23483 0.23815 0.24380 0.24842 0.25085 0.25650 0.26185 0.26416 0.26636 0.26865 0.26948 0.27394 0.27704 0.28350 0.28465 0.28587 0.28943 0.29108 0.29568 0.29773 0.29967 0.30154 0.30536 0.31055 0.32265 0.32767 0.33451 0.34220 0.35016 0.35529 0.37373 0.37914 0.39092 0.40325 0.42372 0.42964 0.44159 0.44931 0.46076 0.46910 0.47504 0.48533 0.49195 0.50329 0.51990 0.52329 0.52755 0.52883 0.53309 0.53757 0.55301 0.55622 0.56079 0.56817 0.57332 0.58087 0.59185 0.59655 0.60639 0.61245 0.61554 0.61732 0.62697 0.63102 0.63666 0.65160 0.65228 0.65576 0.66643 0.67307 0.68368 0.68652 0.70161 0.70907 0.71850 0.73003 0.76947 0.93015 0.93288 0.94867 0.96175 0.97074 0.97379 0.98744 0.99467 0.99769 1.00844 1.01033 1.02032 1.02479 1.03119 1.03936 1.04099 1.04824 1.05070 1.05839 1.06130 1.06502 1.06960 1.07356 1.08462 1.08883 1.09147 1.09221 1.09349 1.10043 1.10554 1.10912 1.11532 1.11894 1.12246 1.13042 1.13544 1.13880 1.14626 1.15512 1.16499 1.17269 1.18339 1.18448 1.22183 1.25398 1.25948 1.26080 1.26822 1.26996 1.28557 1.29204 1.29984 1.30602 1.30971 1.31556 1.32462 1.33238 1.33622 1.34194 1.35164 1.35886 1.36619 1.37692 1.38412 1.39304 1.40163 1.41205 1.41792 1.42729 1.43567 1.43813 1.44566 1.44866 1.45820 1.46186 1.47033 1.48536 1.48945 1.49680 1.50168 1.51106 1.51726 1.53096 1.53701 1.54358 1.55672 1.57094 1.58066 1.58543 1.60755 1.61205 1.63056 1.63306 1.63791 1.64999 1.65723 1.67253 1.67917 1.68216 1.69255 1.69957 1.70813 1.72168 1.72914 1.73454 1.74568 1.75233 1.76158 1.77215 1.77615 1.78351 1.79172 1.80695 1.81467 1.81823 1.83800 1.84786 1.86261 1.86833 1.90535 2.03036 2.03890 2.04654 2.05275 2.06062 2.06561 2.07566 2.17403 2.18650 2.20652 2.23771 2.24558 2.25431 2.28155 2.30223 2.31766 2.32727 2.33863 2.34679 2.35232 2.36398 2.37545 2.39071 2.40706 2.41492 2.42801 2.43966 2.45570 2.46355 2.51007 2.54844 2.55498 2.55859 2.57540 2.57902 2.58467 2.63138 2.66605 2.68210 2.69843 2.70952 2.71607 2.71787 2.72986 2.73866 2.74308 2.76034 2.76688 2.77599 2.77846 2.79715 2.80197 2.81235 2.81949 2.84815 2.85422 2.86308 2.91640 2.92403 2.95828 3.07105 3.07587 3.07988 3.08481 3.08614 3.09087 3.09299 3.10024 3.10549 3.11167 3.11314 3.11581 3.11931 3.12207 3.13714 3.14213 3.14382 3.14658 3.15516 3.16109 3.16427 3.16863 3.17123 3.17977 3.19026 3.19639 3.20635 3.20836 3.21824 3.23500 3.30141 3.30385 3.31045 3.31397 3.31819 3.32201 3.32515 3.32790 3.34481 3.35393 3.35434 3.36250 3.37727 3.38250 3.39197 3.68435 3.69901 3.70394 3.71915 3.72445 3.73250 3.73804 3.74326 3.75228 3.75902 3.76611 3.77183 3.77791 3.79515 3.83545 3.91183 3.91854 3.92171 3.92591 3.93122 3.93459 3.93793 3.94465 3.94572 3.95093 3.96349 3.97003 3.98341 4.00078 4.02805 5.00494 5.01248 5.01882 5.02194 5.02789 5.03317 5.03794 5.04641 5.05318 5.05723 5.06584 5.07441 5.08678 5.11077 5.24486 5.36465 5.38787 5.41016 5.42015 5.42538 5.44137 5.45021 5.45521 5.47084 5.48181 5.51438 5.51702 5.54015 5.55691 5.60236 5.64775 5.66248 5.66976 5.67214 5.67851 5.68222 5.68464 5.70039 5.70786 5.73917 5.74384 5.75240 5.77020 5.81364 5.85546 49.88116 49.89250 49.90009 49.91072 49.91288 49.91889 49.92100 49.93416 49.93795 49.94583 49.95674 49.96217 49.96530 49.97592 50.00956 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 -0.691314 0.409587 0.381383 -0.760177 0.346114 -0.699252 0.309882 0.415895 0.388158 -0.781147 0.353599 -0.773679 0.404661 -0.819778 0.402950 0.416052 -0.703540 0.343031 0.373452 -0.775206 0.391289 0.400383 -0.779786 0.353066 0.405162 -0.725937 0.379607 0.354981 -0.803198 0.443181 0.406506 -0.773631 0.359737 0.395854 -0.880372 0.434068 0.426431 -0.754686 0.410952 0.344607 -0.764583 0.371754 0.366734 0.377839 0.319373 0.00000 -2.0237 0.9859 4.3742 4.9195 -89.7768 -99.2965 -113.5261 -8.2352 -14.1231 -0.5406 11.0896 1.5700 -12.6596 -8.2352 -14.1231 -0.5406 -138.7103 -24.0216 58.4937 24.0527 1.5437 -20.5709 42.5865 23.7777 27.0492 -0.1903 -2604.9397 -2064.0679 -1363.8414 38.6134 -190.4243 -288.2516 133.8721 -9.7803 -6.3870 -916.9802 -582.9620 -780.9902 -136.1653 -186.8209 51.9176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2283158 RMSD=7.828e-10 Dipole=-0.7782344,0.4682838,-1.7091212 Quadrupole=6.9617732,1.5004702,-8.4622434,-7.2834768,3.060834,-10.1629348 PG=C01 [X(H30O15)] 0 0.275156092 3.0213935594 -2.2644619083 0 -0.800829242 3.1467133364 0.903248922 0 0.8239540819 3.0780209562 -0.4560423713 0 3.6053247994 -0.6763700824 0.4507810944 0 4.5670933717 -0.7399877121 0.500703642 0 2.6606046677 0.7447338528 -1.666901408 0 2.7763843281 1.693867891 -1.5340490738 0 3.4072024523 -0.1607104168 -0.3673106357 0 1.7347573846 0.5647713023 -1.3796969673 0 -1.7756494758 3.0102066822 1.0034310533 0 -2.1628426762 3.8833196853 1.1390372164 0 0.8945589925 3.2498700691 0.5037352549 0 1.3498774092 2.4767069725 0.9029475223 0 -2.0808270411 1.5966161811 -1.3857506918 0 -2.0932087671 2.1309934527 -0.5642260228 0 -2.6176575137 0.8028111087 -1.1824348711 0 -1.8651935524 -3.0073297714 -0.4903074275 0 -1.1906233497 -2.8736662134 -1.1841517055 0 -1.3320193923 -3.1045767194 0.3240973255 0 -2.7730041408 0.5599802358 1.9226487966 0 -2.4879805287 1.4550236923 1.6517835356 0 -3.068261539 0.1295689686 1.0939193162 0 -3.3593993948 -0.7213173262 -0.499174832 0 -4.2657067529 -0.9800528056 -0.7056996194 0 -2.8290214271 -1.5565241096 -0.4953514852 0 2.1637097919 -3.058572066 -0.0092977438 0 2.687924261 -2.2501862043 0.1681076035 0 1.6521988399 -2.8562589192 -0.8181143907 0 0.1770217729 0.0226595664 -0.8198699291 0 -0.5846274325 0.5926000031 -1.0550421362 0 0.0800398094 -0.1514579866 0.1445321265 0 -0.0114120636 -3.1683356615 1.6294776604 0 0.0781762361 -3.8326402209 2.3232248512 0 0.829036198 -3.188396286 1.1080580129 0 -0.2072628325 -0.4423607216 1.8875755997 0 -0.2033918614 -1.4219709887 1.9258920529 0 -1.1419001391 -0.1482513968 1.9800809934 0 0.3750041968 -2.3599515448 -2.0660464504 0 0.2921308049 -1.4408530722 -1.7117164204 0 0.5400210601 -2.2709554112 -3.0124746949 0 2.0421260946 1.1577659615 1.9567464183 0 2.6815021409 0.581363899 1.495720599 0 -0.5565415379 2.5289438483 -2.1521738344 0 1.2396889382 0.6004268031 2.0257117809 0 0.0018257064 3.9091381385 -2.5270477731 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:.2752,3.0214,-2.2645;-.8008,3.1467,.9032;.824,3.078,-.456;3.6053,-.6764,.4508;4.5671,-.74,.5007;2.6606,.7447,-1.6669;2.7764,1.6939,-1.534;3.4072,-.1607,-.3673;1.7348,.5648,-1.3797;-1.7756,3.0102,1.0034;-2.1628,3.8833,1.139;.8946,3.2499,.5037;1.3499,2.4767,.9029;-2.0808,1.5966,-1.3858;-2.0932,2.131,-.5642;-2.6177,.8028,-1.1824;-1.8652,-3.0073,-.4903;-1.1906,-2.8737,-1.1842;-1.332,-3.1046,.3241;-2.773,.56,1.9226;-2.488,1.455,1.6518;-3.0683,.1296,1.0939;-3.3594,-.7213,-.4992;-4.2657,-.9801,-.7057;-2.829,-1.5565,-.4954;2.1637,-3.0586,-.0093;2.6879,-2.2502,.1681;1.6522,-2.8563,-.8181;.177,.0227,-.8199;-.5846,.5926,-1.055;.08,-.1515,.1445;-.0114,-3.1683,1.6295;.0782,-3.8326,2.3232;.829,-3.1884,1.1081;-.2073,-.4424,1.8876;-.2034,-1.422,1.9259;-1.1419,-.1483,1.9801;.375,-2.36,-2.066;.2921,-1.4409,-1.7117;.54,-2.271,-3.0125;2.0421,1.1578,1.9567;2.6815,.5814,1.4957;-.5565,2.5289,-2.1522;1.2397,.6004,2.0257;.0018,3.9091,-2.527; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF29/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/ CONF29 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 1482.2901006920 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) -0.0518190293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.347811 0.000000 1.890705 2.119508 0.000000 5.668864 5.851059 4.759601 0.000000 6.341518 6.639509 5.431726 0.965162 0.000000 3.351212 4.935251 3.206820 2.719671 3.246168 0.000000 2.924375 4.565921 2.624874 3.200738 3.642871 0.965355 0.000000 4.851256 5.500991 4.143721 0.987133 1.560243 1.751049 2.280059 0.000000 2.991361 4.278722 2.828272 2.896568 3.641487 0.985934 1.543914 2.085263 0.000000 3.858115 0.989417 2.982046 6.546079 7.385599 5.651849 5.375180 6.228612 4.897184 0.000000 4.274408 1.566290 3.480480 7.384864 8.189901 6.402317 6.027856 7.046181 5.705092 0.964694 0.000000 2.845835 1.744876 0.977594 4.771417 5.422774 3.755834 3.180405 4.324830 3.385706 2.727113 3.186310 0.000000 3.388833 2.252653 1.576397 3.902998 4.567210 3.364797 2.930309 3.578004 3.002348 3.172324 3.791240 0.982073 0.000000 2.890118 3.046427 3.390674 6.393093 7.294743 4.825549 4.860448 5.851827 3.952648 2.792769 3.407388 3.893113 4.216922 0.000000 3.048404 2.203500 3.068942 6.433103 7.330500 5.073101 4.984433 5.961980 4.215610 1.825215 2.444709 3.364399 3.758585 0.980110 0.000000 3.802796 3.625579 4.189143 6.601582 7.538821 5.300767 5.478440 6.155627 4.363381 3.218631 3.884021 4.600753 4.784567 0.979618 1.556052 0.000000 6.638842 6.398993 6.653133 6.020431 6.891825 5.995432 6.688415 5.993040 5.148841 6.200808 7.086918 6.910637 6.507880 4.695171 5.143911 3.944923 0.000000 6.169871 6.383898 6.325444 5.522883 6.367309 5.306395 6.059864 5.400681 4.518732 6.304580 7.211052 6.685405 6.279858 4.562514 5.123045 3.943718 0.976899 0.000000 6.841868 6.300493 6.594039 5.503599 6.357830 5.892564 6.584585 5.621798 5.076628 6.168377 7.084144 6.735645 6.219193 5.058212 5.364674 4.380660 0.978257 1.532360 0.000000 5.734260 3.408788 4.993677 6.661684 7.588734 6.514838 6.635524 6.630103 5.587971 2.800587 3.468563 4.764435 4.659591 3.535425 3.019065 3.118436 4.401384 4.893472 4.249798 0.000000 5.042362 2.503717 4.248054 6.566096 7.477776 6.166532 6.157931 6.437431 5.273892 1.829309 2.503047 3.997632 4.041503 3.067969 2.350208 2.911184 4.988889 5.335093 4.887633 0.977604 0.000000 5.551560 3.778990 5.122996 6.752771 7.707573 6.389090 6.596449 6.644629 5.420071 3.158656 3.861666 5.078242 5.006544 3.045656 2.775946 2.416213 3.714469 4.211241 3.750581 0.979399 1.550732 0.000000 5.507642 4.845073 5.651308 7.029354 7.989330 6.305025 6.674723 6.791065 5.327267 4.323235 5.031716 5.905279 5.862644 2.791698 3.121401 1.827565 2.731041 3.131356 3.235425 2.801930 3.181580 1.829404 0.000000 6.249860 5.623548 6.514211 7.961332 8.918038 7.202263 7.578064 7.723947 6.232682 5.004366 5.610480 6.781100 6.787615 3.446069 3.797153 2.474257 3.149398 3.642915 3.765714 3.392356 3.827223 2.429766 0.964878 0.000000 5.807151 5.309434 5.901253 6.562823 7.507421 6.066656 6.562356 6.391806 5.109798 4.920465 5.718997 6.161546 5.973725 3.360788 3.760844 2.466419 1.741788 2.212161 2.304122 3.213947 3.714286 2.329362 0.989387 1.562252 0.000000 6.754138 6.937348 6.297007 2.822200 3.378193 4.178479 5.028511 3.173649 3.897513 7.305768 8.259999 6.455261 5.668671 6.448371 6.735049 6.256837 4.057839 3.558936 3.511893 6.418527 6.691036 6.225340 6.017265 6.792836 5.236388 0.000000 6.287161 6.468258 5.679238 1.843482 2.433638 3.512485 4.296595 2.273751 3.350852 6.949316 7.879882 5.794776 4.967281 6.320866 6.526123 6.268489 4.662366 4.154571 4.112695 6.387268 6.536044 6.297145 6.273183 7.122483 5.599825 0.979674 0.000000 6.207654 6.709405 6.002730 3.190096 3.835948 3.834641 4.741309 3.247960 3.467800 7.034457 7.987922 6.293339 5.611950 5.838304 6.242213 5.634997 3.535863 2.866343 3.204975 6.226146 6.467506 5.903710 5.456722 6.209218 4.677053 0.978140 1.553282 0.000000 3.329997 3.699330 3.144221 3.722426 4.647394 2.721587 3.171699 3.266880 1.741790 4.007841 4.921075 3.561134 3.219633 2.809883 3.108757 2.924093 3.668800 3.223640 3.655882 4.063591 3.906786 3.769069 3.628033 4.555909 3.411074 3.754723 3.527968 3.234860 0.000000 2.846219 3.225700 2.918942 4.629632 5.544038 3.305911 3.569123 4.120092 2.342162 3.391263 4.258355 3.417435 3.335550 1.831947 2.209835 2.047835 3.862418 3.521207 4.016184 3.695497 3.419566 3.316756 3.120052 4.018162 3.157419 4.688070 4.504123 4.117542 0.979922 0.000000 3.988522 3.497072 3.368031 3.577283 4.539480 3.277768 3.673300 3.366315 2.361006 3.765291 4.722181 3.515893 3.015781 3.172834 3.230315 3.154210 3.513255 3.284875 3.278272 3.436234 3.383389 3.300320 3.545256 4.504995 3.293372 3.580036 3.347578 3.273274 0.984781 1.560251 0.000000 7.318308 6.405500 6.638087 4.547527 5.304123 5.772166 6.435894 4.971911 5.102972 6.455916 7.388845 6.578863 5.852133 6.006567 6.101566 5.519907 2.820624 3.064944 1.857979 4.648944 5.244935 4.528502 4.661339 5.323594 3.879660 2.725580 3.203907 2.975853 4.027066 4.656164 3.363774 0.000000 8.250058 7.176375 7.485837 5.090075 5.747735 6.598666 7.259558 5.639545 5.982735 7.211316 8.121607 7.357919 6.591075 6.920594 6.972604 6.406604 3.517639 3.851126 2.552497 5.252124 5.915690 5.206761 5.428001 6.015061 4.645092 3.223243 3.736238 3.646763 4.975153 5.606670 4.277594 0.964682 0.000000 7.088171 6.544618 6.458670 3.801324 4.509618 5.150200 5.882975 4.241525 4.592986 6.724434 7.678637 6.466898 5.692692 6.130476 6.295392 5.749417 3.137902 3.071206 2.300387 5.261994 5.732328 5.118400 5.119831 5.841481 4.314547 1.745478 2.284559 2.120861 3.801698 4.579670 3.272976 0.989259 1.566994 0.000000 5.428604 3.768643 4.353050 4.081049 4.980610 4.718916 5.017284 4.269449 3.932026 3.893812 4.805842 4.094093 3.451831 4.287462 4.023714 4.097001 3.870675 4.039029 3.285869 2.754804 2.976128 3.023625 3.963630 4.846149 3.713936 4.008017 3.821899 4.074955 2.773838 3.142061 1.790354 2.745161 3.430053 3.036820 0.000000 6.126301 4.719704 5.194129 4.151891 5.025315 5.079887 5.527993 4.459366 4.316305 4.792403 5.710052 5.005410 4.319578 4.858355 4.732404 4.521065 3.333612 3.571333 2.582771 3.245158 3.683962 3.362578 4.041318 4.860347 3.574137 3.467938 3.483598 3.609705 3.125841 3.617984 2.206305 1.781715 2.459366 2.203411 0.980367 0.000000 5.483689 3.483201 4.495343 5.015358 5.927168 5.343870 5.576331 5.119056 4.480141 3.366206 4.243023 4.227764 3.776186 3.905761 3.545905 3.617166 3.847116 4.176437 3.393860 1.779155 2.119010 2.138536 3.375265 4.202794 3.310193 4.832665 4.729581 4.792723 3.099757 3.173545 2.205082 3.243738 3.896287 3.726593 0.984177 1.583065 0.000000 5.385927 6.365741 5.689043 4.427622 5.175529 3.875869 4.741635 4.112978 3.297576 6.548710 7.462685 6.192238 5.758348 4.706202 5.340049 4.442956 2.814345 1.868912 3.030047 5.860516 6.047560 5.295203 4.368750 5.029002 3.657644 2.813850 3.217622 1.853343 2.696106 3.265055 3.138647 3.802591 4.639248 3.311707 4.432529 4.141246 4.854252 0.000000 4.496383 5.392436 4.720146 4.029651 4.864290 3.223114 4.003693 3.626274 2.492777 5.608892 6.519241 5.222454 4.827274 3.868256 4.445747 3.712282 2.932531 2.128342 3.090369 5.158197 5.237199 4.650812 3.914289 4.690233 3.351793 3.003007 3.150966 2.156776 1.717705 2.309731 2.270062 3.773581 4.695442 3.360551 3.768459 3.671252 4.166129 0.988514 0.000000 5.351508 6.817764 5.935277 4.892129 5.559100 3.924516 4.786114 4.435173 3.483490 7.027126 7.900356 6.555070 6.206988 4.947038 5.683747 4.771585 3.562111 2.588659 3.915632 6.583751 6.693805 5.970318 4.891169 5.484766 4.265767 3.503680 3.837971 2.528782 3.193737 3.646413 3.830215 4.759947 5.578696 4.231314 5.283246 5.065659 5.679819 0.964820 1.562847 0.000000 4.941041 3.626040 3.315550 2.841756 3.478073 3.699180 3.607242 3.000509 3.402642 4.349225 5.077308 2.793752 1.824639 5.325751 4.939987 5.629746 6.213151 6.047177 5.676087 4.852215 4.550080 5.283722 6.224065 7.172701 6.091653 4.653775 3.902617 4.895334 3.532234 4.036102 2.974554 4.799925 5.375459 4.591403 2.761329 3.420284 3.441547 5.597901 4.824202 6.221383 0.000000 5.087555 4.365624 3.673304 1.878095 2.508283 3.166908 3.228958 2.132651 3.027314 5.099787 5.873484 3.361268 2.391010 5.658038 5.426103 5.941603 6.123355 5.840574 5.573797 5.471231 5.245111 5.781466 6.493772 7.453052 6.237051 3.972697 3.127343 4.269725 3.456376 4.144167 3.021646 4.618433 5.190906 4.218175 3.089745 3.538504 3.922416 5.163086 4.481753 5.748521 0.976517 0.000000 0.973055 3.126807 2.254798 5.862640 6.631388 3.710650 3.491107 5.111873 3.115244 3.416969 3.904690 3.111154 3.601518 1.944244 2.245281 2.857994 5.926609 5.525154 6.202406 5.039217 4.399301 4.754246 4.599197 5.306906 4.959866 6.573585 6.224978 5.971487 2.931656 2.225739 3.586732 6.859814 7.803961 6.725839 5.026950 5.689030 4.958382 4.977599 4.083324 4.998160 5.051379 5.252155 0.000000 5.019661 3.450683 3.531347 3.115582 3.897946 3.959194 4.028516 3.317228 3.441391 3.993039 4.810488 3.074911 2.189331 4.863774 4.489835 5.021184 5.383916 5.317797 4.820397 4.014220 3.842613 4.432650 5.410515 6.345700 5.250010 4.287581 3.697847 4.495129 3.091992 3.580396 2.334299 3.990717 4.592353 3.919937 1.788898 2.486471 2.496912 5.123866 4.362689 5.841035 0.979433 1.536255 4.939671 0.000000 0.965273 3.604509 2.378175 6.548248 7.184937 4.221660 3.686685 5.729286 3.937544 4.053613 4.257539 3.227577 3.953982 3.314779 3.376927 4.280064 7.447926 7.016533 7.687676 6.222245 5.448343 6.068112 6.070521 6.740425 6.481894 7.717629 7.239908 7.170410 4.248513 3.675616 4.861265 8.207772 9.135979 8.017061 6.202271 6.949209 6.171283 6.297084 5.419543 6.222447 5.642454 5.868340 1.535331 5.762595 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:-2.7726,-1.5948,2.0229;-3.1769,-.3684,-1.0659;-2.5449,-1.9608,.1819;2.0199,-3.0241,-.6466;2.4483,-3.8819,-.7568;.2646,-2.8793,1.4258;-.5622,-3.3329,1.2195;1.4363,-3.1093,.1451;.0878,-1.9325,1.2151;-3.4198,.5904,-1.0902;-4.3686,.6293,-1.2599;-2.6393,-2.0053,-.7901;-1.736,-2.0971,-1.1642;-2.3241,1.1931,1.407;-2.7903,1.0757,.5529;-1.7887,2.0059,1.2964;2.0434,2.8143,.8226;2.151,2.0803,1.4582;2.3686,2.4323,-.0172;-1.5035,2.5175,-1.7666;-2.2313,1.8925,-1.5787;-1.2512,2.8785,-.8918;-.6388,3.3264,.7729;-.7545,4.241,1.0577;.3352,3.1537,.7915;3.65,-.8362,.0751;3.111,-1.609,-.1934;3.2362,-.5133,.9005;.0143,-.2422,.801;-.8123,.2233,1.0468;.1753,-.0011,-.1401;2.9831,1.3557,-1.4012;3.6575,1.5861,-2.0514;3.3028,.5424,-.9377;.4016,.5289,-1.8352;1.3089,.899,-1.8052;-.2237,1.2873,-1.8846;2.2413,.3648,2.1942;1.3748,.1254,1.783;2.1855,.0948,3.1188;-.2128,-2.1426,-2.1677;.546,-2.555,-1.7119;-2.6317,-.6322,2.0017;-.0024,-1.1863,-2.1432;-3.7068,-1.7019,2.2407; 0.3145394 0.2779890 0.2162727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.47D-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= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24017563388 -1147.26813860096 -0.027962967079 -1147.26824818271 -0.000109581752 -1147.26826702018 -0.000018837466 -1147.26827725290 -0.000010232723 -1147.26827733960 -0.000000086699 -1147.26827736151 -0.000000021907 -1147.26827736200 -0.000000000487 -1147.26827736 8 1.143210745841e+03 -5.676509880327e+03 1.903778521683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4153.300S Thu Jul 18 09:53:10 2024 -19.12792 -19.12777 -19.12767 -19.12766 -19.12754 -19.12613 -19.12210 -19.12045 -19.11895 -19.11669 -19.11572 -19.11491 -19.11378 -19.11306 -19.11094 -1.02935 -1.02271 -1.02092 -1.01725 -1.01626 -1.01421 -1.01244 -1.00739 -1.00503 -1.00222 -0.99877 -0.99402 -0.99249 -0.99052 -0.98745 -0.54562 -0.54368 -0.54234 -0.54088 -0.53745 -0.53567 -0.53226 -0.52907 -0.52828 -0.52521 -0.52484 -0.52163 -0.51896 -0.51792 -0.51425 -0.44874 -0.43683 -0.43289 -0.42860 -0.41667 -0.41023 -0.40483 -0.40037 -0.39236 -0.39125 -0.38855 -0.38581 -0.37627 -0.37217 -0.36172 -0.33112 -0.33012 -0.32980 -0.32712 -0.32645 -0.32600 -0.32446 -0.32256 -0.32153 -0.32068 -0.31833 -0.31748 -0.31561 -0.31463 -0.31097 -0.00209 0.02602 0.02838 0.04122 0.05404 0.05804 0.06832 0.07682 0.08137 0.09041 0.09763 0.10814 0.11077 0.11575 0.11646 0.12275 0.12569 0.12769 0.14001 0.14197 0.15043 0.15425 0.15860 0.15929 0.16158 0.16618 0.17101 0.17645 0.17703 0.18070 0.18572 0.18837 0.19085 0.19341 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0.88966 0.89287 0.89466 0.90094 0.90251 0.90795 0.91397 0.92056 0.92668 0.93161 0.94087 0.94394 0.94690 0.95361 0.95595 0.95994 0.96374 0.96914 0.97470 0.97810 0.98930 0.99348 0.99682 0.99922 1.00333 1.00965 1.01558 1.01849 1.02233 1.02895 1.03330 1.03557 1.03910 1.04195 1.04610 1.05193 1.05831 1.06014 1.06297 1.07228 1.07516 1.07800 1.08020 1.09067 1.09407 1.10358 1.10815 1.11172 1.11329 1.11861 1.12079 1.12754 1.13252 1.13925 1.14315 1.14700 1.14979 1.15555 1.16145 1.16496 1.17337 1.17655 1.19062 1.19269 1.19663 1.20698 1.21208 1.21415 1.21764 1.22570 1.22727 1.24017 1.24703 1.24953 1.25310 1.26230 1.26566 1.27224 1.28104 1.28589 1.28965 1.29884 1.30820 1.31259 1.31987 1.32562 1.33483 1.34008 1.34083 1.34541 1.36613 1.36954 1.38625 1.38889 1.39248 1.40269 1.40718 1.41288 1.41897 1.42908 1.43626 1.44275 1.44493 1.44891 1.45327 1.46237 1.46486 1.47212 1.47575 1.49027 1.50073 1.50377 1.51131 1.51799 1.53273 1.53553 1.55090 1.55232 1.55603 1.55965 1.56488 1.57326 1.58519 1.59547 1.59792 1.60217 1.61332 1.62863 1.63057 1.64112 1.64554 1.65586 1.66051 1.67503 1.67993 1.69242 1.71188 1.71600 1.72741 1.73065 1.75056 1.75825 1.77799 1.78440 1.79613 1.81421 1.83834 1.85611 1.85882 1.86983 1.88926 1.89589 1.91872 1.93460 1.96550 1.97580 1.98896 2.00204 2.01774 2.06587 2.07322 2.09180 2.10118 2.11163 2.12666 2.13276 2.15641 2.16819 2.18055 2.20082 2.23167 2.24439 2.24930 2.25962 2.27318 2.28729 2.30338 2.30863 2.32310 2.33025 2.34860 2.35500 2.36556 2.39584 2.43111 2.46024 2.72401 2.72889 2.73192 2.73867 2.74595 2.76752 2.77020 2.77730 2.78118 2.79185 2.80831 2.81483 2.82031 2.82748 2.83867 2.84846 2.86324 2.86907 2.87254 2.89269 2.89773 2.91963 2.94660 2.95867 2.98444 2.99887 3.03148 3.08705 3.10421 3.11191 3.12534 3.13537 3.13777 3.16895 3.18005 3.18595 3.18952 3.20427 3.21365 3.22391 3.23077 3.24624 3.25413 3.25875 3.27085 3.28204 3.28962 3.30162 3.31241 3.31532 3.31813 3.32277 3.33041 3.33938 3.34532 3.35895 3.36267 3.37094 3.37322 3.38860 3.39310 3.39652 3.40898 3.41388 3.41610 3.42848 3.43713 3.43802 3.45017 3.45392 3.45994 3.46251 3.46468 3.47536 3.47994 3.49014 3.49299 3.49565 3.50250 3.51086 3.51433 3.51920 3.52098 3.53031 3.53189 3.53832 3.54465 3.55395 3.56278 3.56974 3.57776 3.58306 3.58647 3.59204 3.59994 3.61076 3.61164 3.62431 3.63543 3.64085 3.64944 3.66369 3.69300 3.70758 3.75301 3.78465 3.82826 3.83508 3.84239 3.84496 3.86641 3.89049 3.91821 3.92971 3.93460 3.94963 3.98370 3.99249 4.00195 4.02373 4.03264 4.04424 4.05021 4.05355 4.05716 4.08346 4.09007 4.12012 4.13092 4.13431 4.14344 4.15447 4.16214 4.17034 4.17773 4.18374 4.19178 4.19678 4.20865 4.21367 4.22879 4.23380 4.23798 4.25573 4.26409 4.26638 4.28159 4.30221 4.31342 4.32446 4.33360 4.35086 4.36816 4.37359 4.38038 4.38426 4.40276 4.40569 4.41320 4.42047 4.44681 4.44756 4.45218 4.49389 4.50393 4.63935 4.64543 4.65649 4.65689 4.66098 4.67047 4.68242 4.70147 4.74014 4.74630 4.75771 4.77733 4.79006 4.81029 4.82312 4.85037 4.85416 4.86587 4.87284 4.87496 4.88615 4.90410 4.90762 4.91398 4.91933 4.92824 4.95028 4.96015 4.96718 5.00289 5.01921 5.04300 5.04456 5.04889 5.06074 5.06169 5.09327 5.10181 5.10774 5.13946 5.15895 5.16161 5.16684 5.17251 5.17953 5.18149 5.18484 5.20600 5.21371 5.21956 5.23150 5.23491 5.24268 5.24645 5.25545 5.26635 5.27462 5.27771 5.28399 5.28591 5.29053 5.29371 5.29668 5.30765 5.31630 5.32187 5.32953 5.33270 5.34339 5.35529 5.35689 5.36281 5.36805 5.37489 5.38079 5.38395 5.39025 5.39925 5.40824 5.40928 5.42063 5.42187 5.42613 5.43323 5.43550 5.44417 5.45064 5.45190 5.45923 5.47329 5.47649 5.48255 5.48875 5.49147 5.49986 5.51274 5.52311 5.52607 5.55253 5.55374 5.56034 5.56820 5.57406 5.58014 5.58186 5.58337 5.58630 5.59040 5.59341 5.59527 5.59825 5.60176 5.60786 5.61217 5.61621 5.61911 5.62432 5.62898 5.64386 5.66216 5.67184 5.68840 5.69299 5.69407 5.70856 5.71944 5.72593 5.72889 5.73694 5.74874 5.75654 5.76282 5.76907 5.78696 5.79528 5.80626 5.82828 5.83131 5.84339 5.87083 5.89472 5.90240 5.91840 5.91955 5.93268 5.95166 5.97731 5.97967 6.00788 6.02707 6.94177 6.95208 6.96030 6.96827 6.97276 6.97566 6.98490 6.99551 7.00705 7.01155 7.01382 7.02257 7.02769 7.03067 7.03442 7.03714 7.04597 7.05610 7.06390 7.06796 7.08122 7.08757 7.09080 7.11251 7.11737 7.13839 7.15063 7.15433 7.16771 7.20585 14.35763 14.35887 14.37277 14.37540 14.37688 14.37895 14.38057 14.38230 14.38892 14.39120 14.39512 14.40033 14.40072 14.40581 14.40755 14.41131 14.41510 14.41958 14.42144 14.42279 14.42755 14.43342 14.43503 14.44008 14.44212 14.44530 14.45728 14.46158 14.46734 14.47020 14.47278 14.48121 14.48706 14.49309 14.49682 14.49776 14.50529 14.51396 14.52043 14.52670 14.53890 14.54518 14.56273 14.58229 14.63113 14.66298 14.67582 14.68070 14.68259 14.68606 14.68742 14.69599 14.69678 14.70184 14.71774 14.72072 14.72780 14.73911 14.75041 14.75850 15.05643 15.05819 15.06196 15.06585 15.06766 15.06906 15.07711 15.07860 15.08061 15.08536 15.08617 15.09371 15.09656 15.10015 15.12917 50.00509 50.01768 50.02656 50.03804 50.04091 50.04896 50.05217 50.05831 50.07215 50.07552 50.08409 50.10860 50.11491 50.12006 50.16241 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 -0.668959 0.470818 0.420675 -0.762249 0.293737 -0.809986 0.283949 0.478151 0.493223 -0.775889 0.300740 -0.850725 0.430005 -0.867160 0.416463 0.414540 -0.762525 0.356935 0.391331 -0.861953 0.415648 0.433100 -0.762357 0.304021 0.464127 -0.824757 0.426285 0.390106 -0.849984 0.501800 0.447442 -0.773540 0.321090 0.463500 -0.906512 0.431352 0.457885 -0.786381 0.492478 0.304594 -0.816375 0.390064 0.380011 0.417291 0.287990 -0.00000 -1.8637 0.9684 4.2023 4.6979 -88.7771 -98.0248 -111.9804 -7.7479 -13.6309 -0.5863 10.8170 1.5693 -12.3863 -7.7479 -13.6309 -0.5863 -133.5398 -22.8501 56.7935 23.6784 0.7996 -20.9845 41.4137 23.0520 26.0182 -0.0219 -2581.8813 -2048.6868 -1351.9292 39.7617 -184.6015 -278.8970 131.1042 -6.3725 -7.8225 -907.9795 -578.4402 -767.4261 -132.0777 -182.9332 51.4314 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2682774 RMSD=6.876e-09 Dipole=-0.7432554,0.4174933,-1.639976 Quadrupole=6.6541137,1.6268708,-8.2809845,-6.9452503,2.8997985,-9.8539921 PG=C01 [X(H30O15)] 0 0.275156092 3.0213935594 -2.2644619083 0 -0.800829242 3.1467133364 0.903248922 0 0.8239540819 3.0780209562 -0.4560423713 0 3.6053247994 -0.6763700824 0.4507810944 0 4.5670933717 -0.7399877121 0.500703642 0 2.6606046677 0.7447338528 -1.666901408 0 2.7763843281 1.693867891 -1.5340490738 0 3.4072024523 -0.1607104168 -0.3673106357 0 1.7347573846 0.5647713023 -1.3796969673 0 -1.7756494758 3.0102066822 1.0034310533 0 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-3.188396286 1.1080580129 0 -0.2072628325 -0.4423607216 1.8875755997 0 -0.2033918614 -1.4219709887 1.9258920529 0 -1.1419001391 -0.1482513968 1.9800809934 0 0.3750041968 -2.3599515448 -2.0660464504 0 0.2921308049 -1.4408530722 -1.7117164204 0 0.5400210601 -2.2709554112 -3.0124746949 0 2.0421260946 1.1577659615 1.9567464183 0 2.6815021409 0.581363899 1.495720599 0 -0.5565415379 2.5289438483 -2.1521738344 0 1.2396889382 0.6004268031 2.0257117809 0 0.0018257064 3.9091381385 -2.5270477731