Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF353 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.74,1.5037,2.2239;3.6438,2.916,.0799;-2.5518,-1.7972,-.28;3.2809,.3902,1.8979;4.0666,.1764,2.4117;-.0565,-3.4195,-1.9023;.852,-3.2715,-1.6191;2.5093,.1961,2.492;-.3037,-2.5882,-2.3355;3.073,2.9149,.8554;3.2298,2.0414,1.2753;-2.9816,-1.1145,-.8272;-3.0042,-.3105,-.2727;-1.4371,-3.1136,.4042;-.9552,-3.2995,-.4382;-.108,-2.8637,1.4468;1.1421,.0901,-1.3516;.2595,-.2679,-1.7723;.9366,.9209,-.7855;2.4039,-1.5158,.1137;1.7965,-2.0016,.7161;2.8592,-.8789,.7063;.7298,-2.6745,1.9306;1.0403,-3.5223,2.2635;1.608,-.6171,-.7533;1.1278,-.2637,3.3426;.9411,-1.1317,2.9412;.4286,.3182,2.9937;-1.6787,2.8433,-1.3019;-1.9013,3.7792,-1.2583;-.783,2.768,-.913;-1.5494,1.6024,-3.7753;-1.6116,2.1225,-2.9489;-2.4584,1.5235,-4.0794;.6543,2.1828,-.0049;.2041,1.9354,.8369;1.5317,2.5604,.2645;-2.8989,1.2603,.5961;-3.7349,1.6353,.8919;-2.5623,1.8737,-.0937;-.9385,-.6974,-2.4956;-1.7096,-.818,-1.8804;-.8683,2.3062,2.7401;-1.1711,.0785,-3.0631;-1.5906,1.3578,1.7514;-1.9056,-3.9274,.6186; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521574/Gau-413905.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521574/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF353/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 14H2OH3O CONF353 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 46 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 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 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 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 -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 R52 1 1 1 1 2 3 3 4 4 4 4 6 6 6 8 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 26 26 29 29 29 29 31 32 32 32 35 35 38 38 38 41 41 28 36 43 45 10 12 14 5 8 11 22 7 9 15 26 11 37 13 42 38 15 16 46 23 18 19 25 41 35 21 22 25 23 24 27 27 28 30 31 33 40 35 33 34 44 36 37 39 40 45 42 44 1.834 1.7324 0.9628 0.9839 0.9629 0.9748 1.8557 0.9628 0.993 1.7654 1.7912 0.963 0.9694 1.7221 1.6863 0.9817 1.6884 0.9769 1.6779 1.7982 0.9881 1.7077 0.9632 0.9858 1.0412 1.0262 1.0368 1.4639 1.5104 0.9837 0.9819 1.4808 1.751 0.9623 1.8565 0.9743 0.9743 0.9631 0.9794 1.7991 1.7835 1.798 0.9784 0.9618 1.724 0.9863 0.9924 0.9628 0.9824 1.7482 0.9938 0.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 28 28 28 36 36 43 5 5 5 8 8 11 7 7 9 2 2 11 3 3 13 3 3 3 15 15 16 18 18 19 21 21 22 16 16 16 21 21 24 8 8 27 30 30 30 31 31 33 29 33 33 34 19 19 19 31 31 36 13 13 13 39 39 40 18 18 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 36 43 45 43 45 45 8 11 22 11 22 22 9 15 15 11 37 37 13 42 42 15 16 46 16 46 46 19 25 25 22 25 25 21 24 27 24 27 27 27 28 28 31 33 40 33 40 40 35 34 44 44 31 36 37 36 37 37 39 40 45 40 45 45 42 44 44 98.6189 113.4905 131.0408 107.1091 97.1055 105.4168 105.7414 114.809 112.9387 111.8013 94.3914 114.9148 103.8991 103.3906 100.7843 104.5296 105.0385 96.2335 105.5476 98.1539 103.2009 96.4366 126.0757 112.9126 99.699 105.5399 111.486 109.3581 112.3086 108.8931 103.7115 109.0474 102.0571 104.5426 105.9581 121.5599 112.4593 89.3621 120.4729 101.0737 104.1451 104.3 105.5486 116.069 112.532 107.3755 98.1818 114.8892 163.0675 104.5093 97.7527 105.399 99.2255 108.469 107.0336 98.5016 136.0571 105.5002 115.9663 103.0745 114.3214 105.6667 115.152 99.9506 111.3906 104.2287 105.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 12 4 4 12 6 14 17 17 20 4 17 23 1 29 1 10 29 12 32 1 12 4 4 12 6 14 17 17 20 4 17 23 1 29 1 10 29 12 32 1 3 8 11 13 15 16 18 19 21 22 25 27 28 33 36 37 40 42 44 45 3 8 11 13 15 16 18 19 21 22 25 27 28 33 36 37 40 42 44 45 14 26 10 38 14 23 41 35 23 20 20 26 26 32 35 35 38 41 41 38 14 26 10 38 14 23 41 35 23 20 20 26 26 32 35 35 38 41 41 38 1 6 1 4 2 1 1 3 1 19 1 13 2 3 3 8 4 1 1 6 1 6 1 4 2 1 1 3 1 19 1 13 2 3 3 8 4 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.8244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6291 173.3807 176.7386 173.3113 179.2151 184.0774 181.8088 173.7727 171.3126 180.3061 178.0607 173.5466 171.9043 176.2776 169.3903 170.4016 180.9457 169.1514 176.2499 194.1202 179.6523 186.1854 173.1657 177.6711 188.4728 175.103 181.9558 184.8764 191.0968 186.7642 189.6292 180.1016 183.1342 175.1945 182.5637 182.8606 176.6033 180.7893 193.2131 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 D127 D128 D129 D130 36 36 43 43 45 45 28 28 28 43 43 43 45 45 45 28 28 28 36 36 36 43 43 43 5 5 8 8 22 22 5 5 8 8 11 11 5 5 11 11 22 22 7 7 7 9 9 9 2 2 2 11 11 11 13 13 13 42 42 42 3 3 3 42 42 42 3 3 13 13 3 3 3 15 15 15 46 46 46 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 24 24 30 33 40 30 30 31 31 40 40 30 30 30 31 31 31 33 33 33 29 29 29 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 32 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 20 20 20 20 20 20 26 26 26 26 26 26 14 14 14 14 14 14 35 35 35 35 35 35 14 14 14 14 14 14 38 38 38 38 38 38 41 41 41 41 23 23 23 23 23 23 23 23 23 20 20 20 20 35 35 35 35 35 35 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 31 31 31 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 35 35 35 41 41 41 41 8 27 8 27 8 27 19 31 37 19 31 37 19 31 37 13 39 40 13 39 40 13 39 40 2 37 2 37 2 37 21 25 21 25 21 25 27 28 27 28 27 28 3 16 46 3 16 46 19 31 36 19 31 36 15 16 46 15 16 46 39 40 45 39 40 45 18 44 18 44 21 24 27 21 24 27 21 24 27 21 22 21 22 31 36 37 31 36 37 42 44 42 44 16 24 27 16 24 27 8 28 8 28 8 28 35 35 35 34 44 34 44 34 44 13 39 45 13 39 45 13 39 45 19 36 37 18 42 18 42 16.6038 -87.9623 -95.2947 160.1392 122.4289 17.8628 57.8244 159.2089 -58.2211 176.6374 -81.9781 60.592 -75.4731 25.9114 168.4815 -18.7634 123.3308 -125.7416 81.9667 -135.9391 -25.0115 -170.5671 -28.4729 82.4547 78.0123 -176.2431 -160.2489 -54.5043 -56.2251 49.5195 90.2165 -159.2142 -17.6371 92.9322 -131.7984 -21.2291 -98.0443 154.8397 133.3367 26.2206 16.1244 -90.9916 124.408 -2.9304 -119.3657 17.9783 -109.36 134.2046 50.9981 -74.4852 163.4366 -54.8139 179.7027 57.6246 -133.1135 -29.8306 118.7897 -29.3543 73.9287 -137.451 -114.0354 131.7912 25.6991 144.5862 30.4128 -75.6793 -58.9215 -172.4828 49.111 -64.4503 -71.5461 171.0106 23.6076 31.4749 -85.9684 126.6286 141.914 24.4707 -122.9323 -43.5835 -152.5657 79.0556 -29.9267 -28.0569 74.3018 -171.9521 -152.0235 -49.6647 64.0813 -51.6094 61.5611 71.6979 -175.1316 144.3413 -99.4957 22.4569 38.2749 154.4379 -83.6096 -122.2149 -16.2489 -17.4623 88.5037 96.7651 -157.2689 142.2052 -93.391 25.9832 -72.0983 -178.7799 169.2043 62.5228 62.9011 -43.7804 150.7258 26.6215 -93.1701 -99.4999 136.3958 16.6042 12.2142 -111.8901 128.3183 64.5682 -45.8449 -168.8345 -57.2098 57.5242 -163.665 -48.931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1473.7163389303 46 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= 516 RedAO= T EigKep= 1.18D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 55 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00098 0.00142 0.00217 0.00286 0.00303 0.00332 0.00368 0.00435 0.00490 0.00496 0.00537 0.00579 0.00605 0.00718 0.00765 0.00790 0.00838 0.00978 0.01076 0.01166 0.01255 0.01287 0.01354 0.01541 0.01573 0.01809 0.02011 0.02154 0.02367 0.02627 0.02799 0.02875 0.02993 0.03089 0.03160 0.03267 0.03404 0.03503 0.03718 0.03787 0.03937 0.04024 0.04120 0.04182 0.04274 0.04450 0.04567 0.04728 0.04832 0.04870 0.04975 0.05088 0.05115 0.05326 0.05356 0.05484 0.05666 0.05737 0.05755 0.05877 0.05931 0.05976 0.06013 0.06037 0.06123 0.06208 0.06290 0.06369 0.06535 0.06630 0.06644 0.06699 0.06802 0.06872 0.07020 0.07075 0.07176 0.07222 0.07305 0.07453 0.07527 0.07722 0.07918 0.08015 0.08165 0.08418 0.08628 0.08822 0.08946 0.09033 0.09501 0.09893 0.10227 0.10989 0.11847 0.14113 0.15084 0.16013 0.25791 0.34370 0.37682 0.38442 0.38886 0.41864 0.43404 0.43705 0.45782 0.46696 0.47490 0.48145 0.48383 0.48636 0.49167 0.49342 0.50052 0.50190 0.50823 0.50990 0.51115 0.51713 0.53879 0.54750 0.54811 0.54848 0.54858 0.54877 0.54919 0.54989 0.55107 0.58782 1.19126 -2.92454940e-08 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D127 D128 D129 D130 3.43898 3.34007 1.82408 1.86092 1.82410 1.84883 3.48121 1.82451 1.87314 3.37130 3.47174 1.83075 1.83999 3.34804 3.27503 1.85920 3.30005 1.85032 3.25397 3.44633 1.86576 3.32115 1.82479 1.86182 1.94723 1.93406 1.93388 2.86230 2.90510 1.86066 1.85496 2.91993 3.36492 1.82383 3.46898 1.84652 1.84754 1.82532 1.85395 3.40083 3.39924 3.42326 1.85605 1.82388 3.33414 1.86114 1.86734 1.82510 1.86023 3.35451 1.87319 1.86368 1.56813 2.06241 2.22699 1.99222 1.68674 1.85283 1.84924 1.99648 2.04652 1.86465 1.59433 2.04135 1.82203 1.80025 1.74397 1.83802 1.93201 1.70191 1.86265 1.72393 1.79538 1.73557 2.05939 2.02326 1.71704 1.84932 2.00663 1.93523 1.92302 1.91472 1.81740 1.93731 1.74069 1.76792 1.85542 2.25581 1.97672 1.44176 2.06850 1.81322 1.95152 1.83427 1.84443 1.98119 1.96139 1.94168 1.71454 1.99640 2.82891 1.83860 1.69221 1.94781 1.63518 1.94384 1.82142 1.75791 2.42073 1.85774 1.95808 1.82413 2.06395 1.84594 1.98733 1.74766 1.90422 1.80652 1.84949 3.22479 2.99568 2.98505 3.15556 2.97927 3.07034 3.22024 3.23252 3.08292 2.90887 3.19120 3.20118 3.09301 3.02568 3.00847 2.97230 2.96185 3.11148 2.92987 3.00155 3.37615 3.14591 3.18445 2.96524 3.11230 3.35325 3.12886 3.16971 3.14489 3.38108 3.22666 3.26167 3.13722 3.23009 3.05006 3.20427 3.16652 3.06034 3.20593 3.33586 0.27820 -1.67208 -1.76445 2.56845 1.98221 0.03192 1.00509 2.67904 -1.00085 -3.14116 -1.46721 1.13608 -1.22540 0.44855 3.05185 -0.08606 2.33490 -2.00257 1.45612 -2.40611 -0.46040 -2.81683 -0.39588 1.54984 1.42433 -2.89304 -2.82362 -0.85781 -1.10511 0.86071 1.47556 -2.85993 -0.37965 1.56805 -2.24142 -0.29372 -1.77256 2.56807 2.32436 0.38181 0.27975 -1.66280 1.90298 -0.17395 -2.26002 0.04474 -2.03220 2.16492 1.00656 -0.93053 3.01673 -0.88045 -2.81754 1.12971 -2.08871 -0.30259 2.26436 -0.27357 1.51254 -2.20369 -2.04353 2.27496 0.37687 2.44494 0.48025 -1.41784 -1.13009 -3.07302 0.77314 -1.16978 -1.41968 2.82679 0.03597 0.37788 -1.65883 1.83353 2.31611 0.27940 -2.51143 -0.99516 -2.90388 1.17569 -0.73304 -0.45335 1.35290 -2.93189 -2.61960 -0.81336 1.18504 -0.90740 1.06581 1.24545 -3.06453 2.80005 -1.49462 0.55720 0.95955 2.94806 -1.28329 -2.06563 -0.03065 -0.37819 1.65679 1.56485 -2.68335 2.40403 -1.72149 0.37741 -1.06824 -3.05021 3.12716 1.14518 1.23790 -0.74407 2.62284 0.51198 -1.55472 -1.74467 2.42765 0.36095 0.28086 -1.83001 2.38648 1.15802 -0.80679 -3.08769 -0.96015 0.99072 -2.84949 -0.89862 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00013 0.00021 0.00002 0.00007 0.00014 -0.00001 0.00004 -0.00001 0.00005 0.00017 0.00017 0.00006 -0.00011 -0.00011 -0.00022 -0.00021 -0.00022 -0.00032 0.00003 -0.00004 -0.00000 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00002 -0.00006 -0.00002 -0.00001 -0.00006 -0.00005 0.00020 0.00029 0.00001 0.00011 0.00020 -0.00008 -0.00010 -0.00023 -0.00001 -0.00013 -0.00012 -0.00024 -0.00036 -0.00036 -0.00027 0.00018 0.00016 0.00022 0.00020 0.00023 0.00021 -0.00022 -0.00005 0.00006 -0.00023 -0.00006 0.00005 -0.00025 -0.00008 0.00003 0.00014 0.00027 0.00014 -0.00014 -0.00007 -0.00017 -0.00010 3.43900 3.33977 1.82409 1.86091 1.82410 1.84883 3.48130 1.82451 1.87313 3.37132 3.47158 1.83077 1.84000 3.34817 3.27507 1.85920 3.29996 1.85032 3.25393 3.44643 1.86576 3.32120 1.82480 1.86182 1.94723 1.93409 1.93389 2.86232 2.90501 1.86067 1.85497 2.91994 3.36497 1.82384 3.46899 1.84653 1.84754 1.82532 1.85395 3.40072 3.39930 3.42328 1.85606 1.82388 3.33419 1.86117 1.86736 1.82511 1.86023 3.35470 1.87318 1.86367 1.56854 2.06228 2.22677 1.99234 1.68675 1.85283 1.84926 1.99661 2.04640 1.86479 1.59444 2.04115 1.82200 1.80042 1.74396 1.83801 1.93184 1.70185 1.86263 1.72406 1.79535 1.73536 2.05959 2.02337 1.71696 1.84928 2.00654 1.93523 1.92300 1.91471 1.81742 1.93743 1.74071 1.76805 1.85547 2.25601 1.97666 1.44167 2.06828 1.81323 1.95138 1.83427 1.84443 1.98122 1.96131 1.94162 1.71454 1.99650 2.82887 1.83863 1.69219 1.94783 1.63509 1.94375 1.82142 1.75783 2.42092 1.85775 1.95798 1.82407 2.06424 1.84594 1.98727 1.74757 1.90431 1.80641 1.84952 3.22468 2.99554 2.98519 3.15533 2.97942 3.07004 3.22021 3.23261 3.08298 2.90892 3.19117 3.20125 3.09281 3.02565 3.00859 2.97237 2.96196 3.11148 2.92990 3.00150 3.37620 3.14591 3.18441 2.96528 3.11244 3.35338 3.12889 3.16968 3.14485 3.38116 3.22665 3.26158 3.13730 3.23021 3.05024 3.20439 3.16650 3.06028 3.20590 3.33594 0.27834 -1.67183 -1.76463 2.56839 1.98262 0.03245 1.00502 2.67887 -1.00081 -3.14114 -1.46728 1.13623 -1.22530 0.44856 3.05207 -0.08656 2.33455 -2.00301 1.45610 -2.40597 -0.46035 -2.81674 -0.39562 1.55000 1.42434 -2.89321 -2.82343 -0.85779 -1.10474 0.86089 1.47565 -2.85970 -0.37962 1.56821 -2.24157 -0.29375 -1.77250 2.56820 2.32412 0.38163 0.27969 -1.66279 1.90288 -0.17422 -2.26011 0.04462 -2.03248 2.16482 1.00636 -0.93058 3.01643 -0.88058 -2.81752 1.12949 -2.08860 -0.30267 2.26460 -0.27346 1.51247 -2.20344 -2.04344 2.27510 0.37708 2.44496 0.48031 -1.41770 -1.13011 -3.07298 0.77313 -1.16974 -1.41951 2.82696 0.03603 0.37777 -1.65894 1.83331 2.31590 0.27918 -2.51175 -0.99513 -2.90393 1.17568 -0.73311 -0.45325 1.35287 -2.93195 -2.61950 -0.81338 1.18498 -0.90742 1.06580 1.24539 -3.06458 2.80026 -1.49433 0.55722 0.95966 2.94826 -1.28338 -2.06574 -0.03088 -0.37820 1.65666 1.56474 -2.68359 2.40367 -1.72184 0.37714 -1.06806 -3.05005 3.12737 1.14538 1.23813 -0.74386 2.62262 0.51193 -1.55466 -1.74490 2.42759 0.36101 0.28061 -1.83008 2.38651 1.15816 -0.80652 -3.08755 -0.96029 0.99065 -2.84966 -0.89871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000772 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.462231e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 4 6 6 6 8 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 26 26 29 29 29 29 31 32 32 32 35 35 38 38 38 41 41 28 36 43 45 10 12 14 5 8 11 22 7 9 15 26 11 37 13 42 38 15 16 46 23 18 19 25 41 35 21 22 25 23 24 27 27 28 30 31 33 40 35 33 34 44 36 37 39 40 45 42 44 1.8198 1.7675 0.9653 0.9848 0.9653 0.9784 1.8422 0.9655 0.9912 1.784 1.8372 0.9688 0.9737 1.7717 1.7331 0.9838 1.7463 0.9791 1.7219 1.8237 0.9873 1.7575 0.9656 0.9852 1.0304 1.0235 1.0234 1.5147 1.5373 0.9846 0.9816 1.5452 1.7806 0.9651 1.8357 0.9771 0.9777 0.9659 0.9811 1.7996 1.7988 1.8115 0.9822 0.9652 1.7644 0.9849 0.9882 0.9658 0.9844 1.7751 0.9912 0.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 28 28 28 36 36 43 5 5 5 8 8 11 7 7 9 2 2 11 3 3 13 3 3 3 15 15 16 18 18 19 21 21 22 16 16 16 21 21 24 8 8 27 30 30 30 31 31 33 29 33 33 34 19 19 19 31 31 36 13 13 13 39 39 40 18 18 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 36 43 45 43 45 45 8 11 22 11 22 22 9 15 15 11 37 37 13 42 42 15 16 46 16 46 46 19 25 25 22 25 25 21 24 27 24 27 27 27 28 28 31 33 40 33 40 40 35 34 44 44 31 36 37 36 37 37 39 40 45 40 45 45 42 44 44 89.8472 118.1674 127.5968 114.1459 96.6428 106.1591 105.9538 114.3897 117.2572 106.8368 91.3483 116.9605 104.3946 103.1467 99.922 105.3107 110.6958 97.5121 106.722 98.7738 102.8678 99.441 117.9945 115.9244 98.379 105.9581 114.9713 110.8806 110.1812 109.7054 104.1292 110.9997 99.7344 101.2944 106.3076 129.2486 113.2578 82.607 118.5165 103.8901 111.8137 105.0961 105.6782 113.5135 112.3793 111.2499 98.236 114.3855 162.0847 105.3442 96.9564 111.601 93.6891 111.3738 104.3599 100.7207 138.6976 106.4408 112.1896 104.5151 118.2559 105.7647 113.8657 100.1338 109.104 103.5059 105.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 4 4 12 6 14 17 17 20 4 17 23 1 29 1 10 29 12 32 1 12 4 4 12 6 14 17 17 20 4 17 23 1 29 1 10 29 12 32 3 8 11 13 15 16 18 19 21 22 25 27 28 33 36 37 40 42 44 45 3 8 11 13 15 16 18 19 21 22 25 27 28 33 36 37 40 42 44 14 26 10 38 14 23 41 35 23 20 20 26 26 32 35 35 38 41 41 38 14 26 10 38 14 23 41 35 23 20 20 26 26 32 35 35 38 41 41 1 6 1 4 2 1 1 3 1 19 1 13 2 3 3 8 4 1 1 6 1 6 1 4 2 1 1 3 1 19 1 13 2 3 3 8 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.7667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.64 171.031 180.8005 170.6996 175.9176 184.506 185.2096 176.6381 166.6658 182.8421 183.4144 177.2161 173.3587 172.3728 170.3004 169.7014 178.2746 167.8691 171.9759 193.4392 180.2476 182.4555 169.8957 178.3218 192.1272 179.2706 181.611 180.1887 193.7218 184.8739 186.88 179.7494 185.0705 174.7558 183.591 181.4281 175.3443 183.6864 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 D127 D128 D129 36 36 43 43 45 45 28 28 28 43 43 43 45 45 45 28 28 28 36 36 36 43 43 43 5 5 8 8 22 22 5 5 8 8 11 11 5 5 11 11 22 22 7 7 7 9 9 9 2 2 2 11 11 11 13 13 13 42 42 42 3 3 3 42 42 42 3 3 13 13 3 3 3 15 15 15 46 46 46 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 24 24 30 33 40 30 30 31 31 40 40 30 30 30 31 31 31 33 33 33 29 29 29 33 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 20 20 20 20 20 20 26 26 26 26 26 26 14 14 14 14 14 14 35 35 35 35 35 35 14 14 14 14 14 14 38 38 38 38 38 38 41 41 41 41 23 23 23 23 23 23 23 23 23 20 20 20 20 35 35 35 35 35 35 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 31 31 31 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 35 35 35 41 41 41 8 27 8 27 8 27 19 31 37 19 31 37 19 31 37 13 39 40 13 39 40 13 39 40 2 37 2 37 2 37 21 25 21 25 21 25 27 28 27 28 27 28 3 16 46 3 16 46 19 31 36 19 31 36 15 16 46 15 16 46 39 40 45 39 40 45 18 44 18 44 21 24 27 21 24 27 21 24 27 21 22 21 22 31 36 37 31 36 37 42 44 42 44 16 24 27 16 24 27 8 28 8 28 8 28 35 35 35 34 44 34 44 34 44 13 39 45 13 39 45 13 39 45 19 36 37 18 42 18 15.9398 -95.8032 -101.0957 147.1614 113.5721 1.8291 57.5873 153.4976 -57.3446 -179.9754 -84.0651 65.0927 -70.2101 25.7001 174.8579 -4.9306 133.7799 -114.7387 83.4293 -137.8601 -26.3788 -161.3927 -22.6821 88.7992 81.6082 -165.7588 -161.7817 -49.1488 -63.3181 49.3148 84.5431 -163.8619 -21.7522 89.8428 -128.424 -16.829 -101.56 147.1398 133.1762 21.876 16.0286 -95.2716 109.0327 -9.9669 -129.4897 2.5633 -116.4363 124.0409 57.6715 -53.3153 172.8457 -50.4463 -161.4331 64.7279 -119.674 -17.3372 129.7385 -15.6745 86.6623 -126.262 -117.0856 130.3456 21.5931 140.0848 27.5161 -81.2365 -64.7497 -176.0712 44.2979 -67.0237 -81.3415 161.9634 2.0609 21.6511 -95.044 105.0535 132.7035 16.0084 -143.8941 -57.0184 -166.3803 67.3618 -42.0001 -25.9748 77.5156 -167.9847 -150.0923 -46.6019 67.8978 -51.9903 61.0664 71.3589 -175.5844 160.4311 -85.6357 31.9254 54.9784 168.9116 -73.5273 -118.352 -1.7561 -21.6686 94.9274 89.6595 -153.7446 137.7406 -98.6339 21.6243 -61.2056 -174.7643 179.1728 65.6142 70.9267 -42.6319 150.2778 29.3342 -89.0789 -99.9622 139.0941 20.6811 16.0919 -104.8517 136.7352 66.3499 -46.2257 -176.9114 -55.0125 56.7641 -163.2635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0495115588 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8862,-1.5112,2.4379;-2.7441,-3.1645,-2.2531;2.019,2.094,1.3015;-3.7183,-.4253,-.8968;-4.6645,-.2594,-.9933;.8371,3.063,-1.8296;-.0364,2.6702,-1.9751;-3.5058,-.2461,.0546;1.4509,2.308,-1.8648;-2.8405,-3.0094,-1.3053;-3.2281,-2.1085,-1.2275;2.7036,1.3954,1.278;2.337,.6254,1.7589;.7983,3.4134,.8982;.8489,3.3851,-.0874;-.9096,3.0399,1.0777;.0526,-.2676,-1.6387;.9911,.1196,-1.4623;-.1478,-1.0429,-1.0013;-1.7974,1.5029,-1.48;-1.8165,1.9652,-.6109;-2.5713,.8998,-1.4477;-1.8349,2.7087,1.007;-2.4056,3.485,1.0632;-.6567,.4618,-1.5285;-2.9414,.2048,1.63;-2.5246,1.0773,1.489;-2.2178,-.3766,1.9368;2.2058,-2.7308,.3302;2.4151,-3.6376,.5889;1.2645,-2.7444,.054;3.7463,-1.6412,-1.7047;3.2615,-2.0966,-.982;4.6682,-1.6196,-1.4199;-.4753,-2.2884,-.1617;-.7169,-2.0455,.7617;-1.2931,-2.6559,-.5773;1.8042,-.9795,2.442;2.3124,-1.2298,3.2242;2.0426,-1.6347,1.7472;2.3835,.6992,-1.3224;2.5456,.928,-.3717;-1.1002,-2.2192,3.0583;2.9726,-.0662,-1.5216;.0633,-1.2955,2.5852;1.048,4.3112,1.1512; 0.2923181 0.2567025 0.2040455 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 -3.58045893e-01 -1.03761500e+00 2.06202357e+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 46 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 1 0.001786155 -0.002376675 0.000649535 0.002163174 0.001021859 -0.002092019 0.001323147 -0.002830258 0.001602070 0.000070077 0.000961599 -0.001551113 0.002469312 -0.000302693 0.001386085 -0.000977801 -0.001685437 -0.000341963 0.003915966 -0.000403804 0.001220465 -0.000108058 -0.000130408 0.000587957 -0.001832760 0.004220363 -0.001912478 0.000089343 0.002436444 0.000766280 0.000240256 -0.002588169 0.001279098 -0.001752989 -0.000451706 -0.001253688 -0.000537927 0.002437168 0.001549771 -0.001072329 0.001795471 -0.000302092 -0.000045447 -0.000276660 -0.000736432 -0.001382323 -0.000577083 -0.000496598 0.000064398 -0.000236054 -0.000407349 0.002280233 0.000346165 0.000460180 0.000278100 -0.000899882 -0.000934632 0.001550746 -0.001877683 -0.000967543 -0.000721610 -0.001042933 0.001195436 0.000929440 0.001126713 0.000839305 0.000996172 0.003023371 0.001049634 0.001001043 -0.002580214 0.001371689 -0.001152913 0.001313636 -0.001515738 0.000933356 0.000313173 0.001992535 -0.000541895 -0.003538057 -0.001585595 -0.002623704 0.002523782 -0.000962387 -0.000839535 -0.001903833 -0.001023918 -0.001066250 0.002707419 -0.000246023 0.002540551 -0.000298453 0.001008512 0.002612208 -0.000300589 -0.001946414 -0.000001202 0.001725408 0.003115739 -0.003576249 -0.000223053 -0.002221024 -0.000441030 0.001824385 0.000086877 -0.000316470 0.000146935 0.000741739 -0.001309873 -0.000554149 -0.000398312 0.000735215 -0.002160637 0.000013615 -0.002672119 0.000707978 0.001241014 0.000797871 0.001430038 -0.001682895 -0.000917581 -0.002469710 -0.001680253 0.000041522 -0.000228378 -0.000788715 -0.000292476 0.002363630 0.002110244 0.000346922 -0.000709138 0.000430303 -0.001385081 0.000217128 -0.000711696 -0.001597585 -0.001997009 0.001060792 0.004220363 0.001538105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67200094011 -1147.67201868128 -0.000017741171 -1147.67201859712 0.000000084161 -1147.67201892267 -0.000000325548 -1147.67201892766 -0.000000004989 -1147.67201892787 -0.000000000206 -1147.67201892799 -0.000000000119 -1147.67201893 7 1.143712195413e+03 -5.634206845644e+03 1.871888721245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT71315.600S Tue Nov 5 17:22:32 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 46 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 H -0.772488 0.306024 0.378876 -0.773251 0.343388 -0.659472 0.320986 0.433215 0.362697 -0.698420 0.400639 -0.776888 0.407252 -0.770212 0.441841 0.441705 -0.799205 0.554082 0.522579 -0.808300 0.426294 0.411343 -0.783665 0.339171 0.545218 -0.751868 0.380047 0.399393 -0.690039 0.344580 0.378726 -0.707570 0.396671 0.313331 -0.869420 0.443989 0.461746 -0.730564 0.344501 0.398198 -0.895502 0.436390 0.329242 0.453493 0.430558 0.340690 1.00000 -19.17009 -19.13857 -19.13631 -19.13458 -19.13428 -19.13297 -19.13144 -19.13096 -19.13041 -19.12923 -19.12701 -19.12680 -19.12667 -19.11681 -19.11629 -1.07463 -1.03677 -1.03320 -1.02953 -1.02544 -1.02323 -1.02193 -1.01845 -1.01637 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1.41198 1.42333 1.42720 1.43607 1.44265 1.45237 1.45633 1.46880 1.47728 1.48709 1.49189 1.49759 1.51198 1.52035 1.53358 1.54805 1.54947 1.56550 1.57618 1.58369 1.59017 1.59342 1.59910 1.60763 1.61413 1.62290 1.63262 1.63970 1.64510 1.66755 1.67328 1.67836 1.68540 1.70556 1.71793 1.73250 1.74091 1.74886 1.75338 1.76272 1.77148 1.77787 1.79007 1.80823 1.80947 1.82900 1.84290 1.84524 1.87766 1.90359 1.93880 2.01497 2.01776 2.02471 2.02701 2.03407 2.03756 2.04202 2.04754 2.14281 2.16392 2.22352 2.22621 2.24664 2.26116 2.27259 2.28138 2.29241 2.30109 2.32740 2.33765 2.34161 2.37146 2.38746 2.39188 2.40422 2.42408 2.42708 2.43344 2.44395 2.45441 2.48768 2.51635 2.57356 2.58940 2.59559 2.60105 2.60762 2.61688 2.63237 2.63792 2.68947 2.69454 2.70497 2.70950 2.71901 2.73361 2.73944 2.74380 2.75054 2.76134 2.77090 2.77970 2.79130 2.79793 2.81253 2.82721 2.83185 2.84533 2.85475 2.87255 2.90386 2.92250 2.96015 3.06393 3.06904 3.07499 3.08187 3.08918 3.08972 3.09376 3.10014 3.10192 3.11058 3.11399 3.11696 3.12289 3.12745 3.13116 3.13594 3.15036 3.15473 3.16114 3.16652 3.17039 3.17330 3.18421 3.18972 3.19061 3.19972 3.20906 3.22925 3.28035 3.28635 3.29287 3.29586 3.29925 3.31293 3.31555 3.31946 3.32155 3.32443 3.33312 3.33685 3.34218 3.35405 3.36431 3.37581 3.57691 3.68340 3.69028 3.69942 3.70391 3.71373 3.72724 3.72996 3.73345 3.73566 3.74360 3.74632 3.75075 3.76877 3.77417 3.88047 3.89607 3.90094 3.91191 3.91464 3.91860 3.92118 3.93132 3.93233 3.94181 3.95027 3.95588 3.96406 3.99369 4.00333 4.01600 4.98896 5.00143 5.00973 5.01356 5.03334 5.03484 5.04026 5.04468 5.05623 5.08331 5.08752 5.09347 5.09608 5.10960 5.16948 5.36159 5.38766 5.39947 5.40112 5.41873 5.44210 5.44693 5.45392 5.46483 5.48175 5.48516 5.49937 5.51767 5.54027 5.64343 5.65326 5.65659 5.65927 5.66698 5.67007 5.67806 5.68087 5.68523 5.71160 5.72551 5.73451 5.73790 5.76342 5.80369 5.81003 49.86972 49.87190 49.88229 49.89936 49.90285 49.90856 49.91136 49.91432 49.92629 49.93198 49.93459 49.94637 49.96327 49.97048 49.99516 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 46 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 H -0.777989 0.309077 0.388129 -0.744955 0.341293 -0.703362 0.361885 0.406967 0.368309 -0.706232 0.395820 -0.786995 0.403649 -0.748920 0.422861 0.433318 -0.750007 0.531618 0.532444 -0.844615 0.432201 0.431204 -0.788759 0.339956 0.530753 -0.764851 0.386892 0.415377 -0.693780 0.341822 0.385937 -0.723784 0.400859 0.320988 -0.874404 0.438988 0.465054 -0.733939 0.342880 0.405759 -0.871162 0.424204 0.340302 0.450450 0.421896 0.342858 1.00000 -2.45165964e-01 -1.42377127e+00 2.16105925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6231 -3.6189 5.4929 6.6073 -74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239 0.9857 14.8869 -15.8726 -24.8596 20.4557 -2.4239 -16.3274 42.5110 75.5901 22.5892 -37.8120 -25.4115 -7.3318 -70.4831 91.4416 -34.2453 -2345.7816 -1903.5621 -1282.9112 -371.4034 183.9596 -301.8600 181.0212 217.2041 -79.3495 -836.4740 -765.6827 -577.1158 -37.7010 77.7602 43.1898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6720189 1.926E-9 5.617E-6 8.1879803,12.3349323,-20.5229126,-14.7864637,3.855125,-12.393585 C01 [X(H31O15)] -1.122552 1.5821838 1.730312 0.000002143 0.000008594 -0.000011938 -0.000000198 -0.000003497 -0.000003073 -0.000003445 0.000006182 -0.000004513 -0.000011336 0.000002024 0.000005079 -0.000002372 0.000002013 0.000003369 0.000001991 -0.000004558 0.000014066 0.000001870 -0.000001470 0.000002582 0.000003952 0.000006780 0.000001682 -0.000000959 -0.000004122 0.000007332 -0.000000170 -0.000000293 -0.000001657 0.000000248 0.000000369 -0.000000495 -0.000001595 -0.000004124 0.000002293 -0.000001139 -0.000000259 -0.000009401 -0.000005663 -0.000005386 0.000009010 -0.000007278 0.000004523 0.000003514 0.000006859 0.000004153 0.000010043 -0.000004158 -0.000011616 0.000000960 0.000014119 -0.000002614 0.000004016 -0.000003482 0.000002957 0.000000711 0.000003737 0.000002498 0.000011484 -0.000005414 -0.000002834 0.000008169 0.000002305 -0.000003061 0.000005626 -0.000013505 0.000001989 0.000002739 -0.000002787 0.000008978 0.000011787 -0.000002741 0.000001507 -0.000002376 -0.000003172 0.000004816 -0.000001101 -0.000005746 0.000001131 0.000003927 -0.000001395 0.000003707 0.000004467 0.000006295 -0.000003522 -0.000009165 0.000002419 -0.000003114 -0.000008954 0.000004799 -0.000003271 -0.000015106 0.000001349 -0.000006270 -0.000010188 0.000005578 -0.000006613 -0.000002625 0.000007862 -0.000005926 -0.000007135 0.000008793 0.000000213 -0.000001379 -0.000010362 -0.000001006 -0.000002672 0.000006737 0.000001767 -0.000004077 0.000002469 0.000007429 -0.000004143 0.000000516 0.000003063 -0.000008276 -0.000001033 -0.000001535 -0.000004793 -0.000005618 -0.000004339 0.000001517 0.000004599 -0.000001759 -0.000001251 -0.000000988 0.000005838 -0.000005520 0.000005436 -0.000009654 0.000001440 0.000001922 0.000007172 -0.000003823 -0.000001442 0.000003143 0.000007847 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8141,1.6749,2.3529;3.7726,2.8984,-.0254;-2.5257,-1.9233,-.2649;3.4187,.2477,1.7467;4.1824,.0474,2.3025;.3393,-3.1701,-1.8065;1.1214,-2.8155,-1.3582;2.6237,.1503,2.3308;-.0446,-2.4028,-2.2669;3.2145,2.8158,.7578;3.3893,1.913,1.1075;-2.9748,-1.2093,-.7607;-2.9561,-.4146,-.189;-1.4396,-3.3051,.2869;-.8317,-3.3533,-.4896;-.2426,-2.9682,1.5288;1.0507,.1411,-1.2825;.2,-.2037,-1.7506;.8423,.9581,-.7024;2.2106,-1.6642,.124;1.623,-2.0568,.8097;2.8169,-1.083,.6323;.525,-2.6706,2.0699;.8611,-3.4562,2.5186;1.4595,-.5976,-.7041;1.136,-.1583,3.1643;.8498,-1.0268,2.8197;.4331,.4661,2.8963;-1.6767,2.8132,-1.3145;-1.9366,3.7432,-1.2941;-.786,2.7777,-.9047;-1.5878,1.6114,-3.8144;-1.6614,2.1082,-2.9703;-2.4701,1.639,-4.2046;.6322,2.256,.0943;.193,2.0798,.958;1.5469,2.5657,.3037;-2.8829,1.2231,.6102;-3.7585,1.5489,.8551;-2.5603,1.8281,-.0961;-.9831,-.73,-2.5364;-1.7434,-.8783,-1.9178;-1.0061,2.423,2.9318;-1.2405,.034,-3.1044;-1.6416,1.499,1.8488;-1.8592,-4.1726,.3497; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF353 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8141,1.6749,2.3529;3.7726,2.8984,-.0254;-2.5257,-1.9233,-.2649;3.4187,.2477,1.7467;4.1824,.0474,2.3025;.3393,-3.1701,-1.8065;1.1214,-2.8155,-1.3582;2.6237,.1503,2.3308;-.0446,-2.4028,-2.2669;3.2145,2.8158,.7578;3.3893,1.913,1.1075;-2.9748,-1.2093,-.7607;-2.9561,-.4146,-.189;-1.4396,-3.3051,.2869;-.8317,-3.3533,-.4896;-.2426,-2.9682,1.5288;1.0507,.1411,-1.2825;.2,-.2037,-1.7506;.8423,.9581,-.7024;2.2106,-1.6642,.124;1.623,-2.0568,.8097;2.8169,-1.083,.6323;.525,-2.6706,2.0699;.8611,-3.4562,2.5186;1.4595,-.5976,-.7041;1.136,-.1583,3.1643;.8498,-1.0268,2.8197;.4331,.4661,2.8963;-1.6767,2.8132,-1.3145;-1.9366,3.7432,-1.2941;-.786,2.7777,-.9047;-1.5878,1.6114,-3.8144;-1.6614,2.1082,-2.9703;-2.4701,1.639,-4.2046;.6322,2.256,.0943;.193,2.0798,.958;1.5469,2.5657,.3037;-2.8829,1.2231,.6102;-3.7585,1.5489,.8551;-2.5603,1.8281,-.0961;-.9831,-.73,-2.5364;-1.7434,-.8783,-1.9178;-1.0061,2.423,2.9318;-1.2405,.034,-3.1044;-1.6416,1.499,1.8488;-1.8592,-4.1726,.3497; Optimization 14H2OH3O CONF353 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF353/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 R52 1 1 1 1 2 3 3 4 4 4 4 6 6 6 8 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 26 26 29 29 29 29 31 32 32 32 35 35 38 38 38 41 41 28 36 43 45 10 12 14 5 8 11 22 7 9 15 26 11 37 13 42 38 15 16 46 23 18 19 25 41 35 21 22 25 23 24 27 27 28 30 31 33 40 35 33 34 44 36 37 39 40 45 42 44 1.8198 1.7675 0.9653 0.9848 0.9653 0.9784 1.8422 0.9655 0.9912 1.784 1.8372 0.9688 0.9737 1.7717 1.7331 0.9838 1.7463 0.9791 1.7219 1.8237 0.9873 1.7575 0.9656 0.9852 1.0304 1.0235 1.0234 1.5147 1.5373 0.9846 0.9816 1.5452 1.7806 0.9651 1.8357 0.9771 0.9777 0.9659 0.9811 1.7996 1.7988 1.8115 0.9822 0.9652 1.7644 0.9849 0.9882 0.9658 0.9844 1.7751 0.9912 0.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 28 28 28 36 36 43 5 5 5 8 8 11 7 7 9 2 2 11 3 3 13 3 3 3 15 15 16 18 18 19 21 21 22 16 16 16 21 21 24 8 8 27 30 30 30 31 31 33 29 33 33 34 19 19 19 31 31 36 13 13 13 39 39 40 18 18 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 36 43 45 43 45 45 8 11 22 11 22 22 9 15 15 11 37 37 13 42 42 15 16 46 16 46 46 19 25 25 22 25 25 21 24 27 24 27 27 27 28 28 31 33 40 33 40 40 35 34 44 44 31 36 37 36 37 37 39 40 45 40 45 45 42 44 44 89.8472 118.1674 127.5968 114.1459 96.6428 106.1591 105.9538 114.3897 117.2572 106.8368 91.3483 116.9605 104.3946 103.1467 99.922 105.3107 110.6958 97.5121 106.722 98.7738 102.8678 99.441 117.9945 115.9244 98.379 105.9581 114.9713 110.8806 110.1812 109.7054 104.1292 110.9997 99.7344 101.2944 106.3076 129.2486 113.2578 82.607 118.5165 103.8901 111.8137 105.0961 105.6782 113.5135 112.3793 111.2499 98.236 114.3855 162.0847 105.3442 96.9564 111.601 93.6891 111.3738 104.3599 100.7207 138.6976 106.4408 112.1896 104.5151 118.2559 105.7647 113.8657 100.1338 109.104 103.5059 105.9682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 12 4 4 12 6 14 17 17 20 4 17 23 1 29 1 10 29 12 32 1 12 4 4 12 6 14 17 17 20 4 17 23 1 29 1 10 29 12 32 1 3 8 11 13 15 16 18 19 21 22 25 27 28 33 36 37 40 42 44 45 3 8 11 13 15 16 18 19 21 22 25 27 28 33 36 37 40 42 44 45 14 26 10 38 14 23 41 35 23 20 20 26 26 32 35 35 38 41 41 38 14 26 10 38 14 23 41 35 23 20 20 26 26 32 35 35 38 41 41 38 1 6 1 4 2 1 1 3 1 19 1 13 2 3 3 8 4 1 1 6 1 6 1 4 2 1 1 3 1 19 1 13 2 3 3 8 4 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.7667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.64 171.031 180.8005 170.6996 175.9176 184.506 185.2096 176.6381 166.6658 182.8421 183.4144 177.2161 173.3587 172.3728 170.3004 169.7014 178.2746 167.8691 171.9759 193.4392 180.2476 182.4555 169.8957 178.3218 192.1272 179.2706 181.611 180.1887 193.7218 184.8739 186.88 179.7494 185.0705 174.7558 183.591 181.4281 175.3443 183.6864 191.1309 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 D127 D128 D129 D130 36 36 43 43 45 45 28 28 28 43 43 43 45 45 45 28 28 28 36 36 36 43 43 43 5 5 8 8 22 22 5 5 8 8 11 11 5 5 11 11 22 22 7 7 7 9 9 9 2 2 2 11 11 11 13 13 13 42 42 42 3 3 3 42 42 42 3 3 13 13 3 3 3 15 15 15 46 46 46 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 24 24 30 33 40 30 30 31 31 40 40 30 30 30 31 31 31 33 33 33 29 29 29 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 32 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 20 20 20 20 20 20 26 26 26 26 26 26 14 14 14 14 14 14 35 35 35 35 35 35 14 14 14 14 14 14 38 38 38 38 38 38 41 41 41 41 23 23 23 23 23 23 23 23 23 20 20 20 20 35 35 35 35 35 35 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 31 31 31 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 35 35 35 41 41 41 41 8 27 8 27 8 27 19 31 37 19 31 37 19 31 37 13 39 40 13 39 40 13 39 40 2 37 2 37 2 37 21 25 21 25 21 25 27 28 27 28 27 28 3 16 46 3 16 46 19 31 36 19 31 36 15 16 46 15 16 46 39 40 45 39 40 45 18 44 18 44 21 24 27 21 24 27 21 24 27 21 22 21 22 31 36 37 31 36 37 42 44 42 44 16 24 27 16 24 27 8 28 8 28 8 28 35 35 35 34 44 34 44 34 44 13 39 45 13 39 45 13 39 45 19 36 37 18 42 18 42 15.9398 -95.8032 -101.0957 147.1614 113.5721 1.8291 57.5873 153.4976 -57.3446 -179.9754 -84.0651 65.0927 -70.2101 25.7001 174.8579 -4.9306 133.7799 -114.7387 83.4293 -137.8601 -26.3788 -161.3927 -22.6821 88.7992 81.6082 -165.7588 -161.7817 -49.1488 -63.3181 49.3148 84.5431 -163.8619 -21.7522 89.8428 -128.424 -16.829 -101.56 147.1398 133.1762 21.876 16.0286 -95.2716 109.0327 -9.9669 -129.4897 2.5633 -116.4363 124.0409 57.6715 -53.3153 172.8457 -50.4463 -161.4331 64.7279 -119.674 -17.3372 129.7385 -15.6745 86.6623 -126.262 -117.0856 130.3456 21.5931 140.0848 27.5161 -81.2365 -64.7497 -176.0712 44.2979 -67.0237 -81.3415 161.9634 2.0609 21.6511 -95.044 105.0535 132.7035 16.0084 -143.8941 -57.0184 -166.3803 67.3618 -42.0001 -25.9748 77.5156 -167.9847 -150.0923 -46.6019 67.8978 -51.9903 61.0664 71.3589 -175.5844 160.4311 -85.6357 31.9254 54.9784 168.9116 -73.5273 -118.352 -1.7561 -21.6686 94.9274 89.6595 -153.7446 137.7406 -98.6339 21.6243 -61.2056 -174.7643 179.1728 65.6142 70.9267 -42.6319 150.2778 29.3342 -89.0789 -99.9622 139.0941 20.6811 16.0919 -104.8517 136.7352 66.3499 -46.2257 -176.9114 -55.0125 56.7641 -163.2635 -51.4869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00060 0.00066 0.00073 0.00082 0.00095 0.00110 0.00144 0.00164 0.00182 0.00193 0.00226 0.00239 0.00240 0.00278 0.00291 0.00320 0.00326 0.00351 0.00358 0.00392 0.00413 0.00448 0.00498 0.00506 0.00511 0.00556 0.00562 0.00581 0.00588 0.00622 0.00653 0.00663 0.00680 0.00709 0.00764 0.00789 0.00823 0.00864 0.00868 0.00895 0.00931 0.00936 0.00989 0.01026 0.01039 0.01077 0.01127 0.01135 0.01150 0.01174 0.01218 0.01243 0.01266 0.01290 0.01310 0.01338 0.01365 0.01371 0.01420 0.01487 0.01522 0.01577 0.01598 0.01616 0.01681 0.01740 0.01822 0.01828 0.01898 0.01923 0.01983 0.01999 0.02074 0.02145 0.02286 0.02320 0.02404 0.02713 0.02900 0.03345 0.03501 0.03636 0.03842 0.03988 0.04072 0.04179 0.04289 0.04466 0.04629 0.04907 0.05095 0.05147 0.05409 0.05537 0.05614 0.06177 0.06211 0.07592 0.18414 0.27347 0.30330 0.31790 0.33356 0.35317 0.37541 0.38778 0.40727 0.41540 0.42434 0.43017 0.43636 0.43933 0.44229 0.44710 0.44998 0.45403 0.45870 0.46436 0.46657 0.46949 0.48164 0.50105 0.51129 0.52419 0.52504 0.52535 0.52577 0.52615 0.52665 0.52672 0.52679 Angle between quadratic step and forces= 67.57 degrees. 1 2 0.00061073 0.00000035 0.00000030 0.00000014 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D127 D128 D129 D130 3.43898 3.34007 1.82408 1.86092 1.82410 1.84883 3.48121 1.82451 1.87314 3.37130 3.47174 1.83075 1.83999 3.34804 3.27503 1.85920 3.30005 1.85032 3.25397 3.44633 1.86576 3.32115 1.82479 1.86182 1.94723 1.93406 1.93388 2.86230 2.90510 1.86066 1.85496 2.91993 3.36492 1.82383 3.46898 1.84652 1.84754 1.82532 1.85395 3.40083 3.39924 3.42326 1.85605 1.82388 3.33414 1.86114 1.86734 1.82510 1.86023 3.35451 1.87319 1.86368 1.56813 2.06241 2.22699 1.99222 1.68674 1.85283 1.84924 1.99648 2.04652 1.86465 1.59433 2.04135 1.82203 1.80025 1.74397 1.83802 1.93201 1.70191 1.86265 1.72393 1.79538 1.73557 2.05939 2.02326 1.71704 1.84932 2.00663 1.93523 1.92302 1.91472 1.81740 1.93731 1.74069 1.76792 1.85542 2.25581 1.97672 1.44176 2.06850 1.81322 1.95152 1.83427 1.84443 1.98119 1.96139 1.94168 1.71454 1.99640 2.82891 1.83860 1.69221 1.94781 1.63518 1.94384 1.82142 1.75791 2.42073 1.85774 1.95808 1.82413 2.06395 1.84594 1.98733 1.74766 1.90422 1.80652 1.84949 3.22479 2.99568 2.98505 3.15556 2.97927 3.07034 3.22024 3.23252 3.08292 2.90887 3.19120 3.20118 3.09301 3.02568 3.00847 2.97230 2.96185 3.11148 2.92987 3.00155 3.37615 3.14591 3.18445 2.96524 3.11230 3.35325 3.12886 3.16971 3.14489 3.38108 3.22666 3.26167 3.13722 3.23009 3.05006 3.20427 3.16652 3.06034 3.20593 3.33586 0.27820 -1.67208 -1.76445 2.56845 1.98221 0.03192 1.00509 2.67904 -1.00085 -3.14116 -1.46721 1.13608 -1.22540 0.44855 3.05185 -0.08606 2.33490 -2.00257 1.45612 -2.40611 -0.46040 -2.81683 -0.39588 1.54984 1.42433 -2.89304 -2.82362 -0.85781 -1.10511 0.86071 1.47556 -2.85993 -0.37965 1.56805 -2.24142 -0.29372 -1.77256 2.56807 2.32436 0.38181 0.27975 -1.66280 1.90298 -0.17395 -2.26002 0.04474 -2.03220 2.16492 1.00656 -0.93053 3.01673 -0.88045 -2.81754 1.12971 -2.08871 -0.30259 2.26436 -0.27357 1.51254 -2.20369 -2.04353 2.27496 0.37687 2.44494 0.48025 -1.41784 -1.13009 -3.07302 0.77314 -1.16978 -1.41968 2.82679 0.03597 0.37788 -1.65883 1.83353 2.31611 0.27940 -2.51143 -0.99516 -2.90388 1.17569 -0.73304 -0.45335 1.35290 -2.93189 -2.61960 -0.81336 1.18504 -0.90740 1.06581 1.24545 -3.06453 2.80005 -1.49462 0.55720 0.95955 2.94806 -1.28329 -2.06563 -0.03065 -0.37819 1.65679 1.56485 -2.68335 2.40403 -1.72149 0.37741 -1.06824 -3.05021 3.12716 1.14518 1.23790 -0.74407 2.62284 0.51198 -1.55472 -1.74467 2.42765 0.36095 0.28086 -1.83001 2.38648 1.15802 -0.80679 -3.08769 -0.96015 0.99072 -2.84949 -0.89862 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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SMD-Coulomb. 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5.144865 5.318145 2.717579 3.172655 5.866458 5.245394 1.733072 5.994116 4.353985 3.687655 5.779993 5.296747 4.981550 5.237411 3.531391 4.457728 5.003437 4.035421 3.558898 3.063643 3.176777 2.807545 3.371701 3.906667 0.000000 3.207068 5.660745 4.659717 3.061815 3.539401 5.124174 4.552865 2.184353 5.344815 4.960707 4.245377 5.242141 4.890013 4.104621 4.380838 2.574693 4.269965 4.689058 4.042949 3.086230 2.387315 2.942366 1.835703 2.448049 3.601804 0.977138 0.000000 1.819830 5.060124 4.945409 3.206749 3.819082 5.945444 5.417018 2.284431 5.926017 4.222634 3.746076 5.272000 4.667047 4.953654 5.258506 3.757811 4.236741 4.700719 3.655232 3.922171 3.483596 3.634356 3.245037 3.963646 3.892025 0.977677 1.551856 0.000000 3.935733 5.600323 4.925056 6.474231 7.420283 6.332919 6.285934 6.234763 5.547687 5.312042 5.686899 4.262848 3.649947 6.328826 6.278467 6.600357 3.818360 3.579611 3.187644 6.101373 6.254341 6.257990 6.809791 7.774192 4.673464 6.066377 6.182249 5.262218 0.000000 4.340347 5.909166 5.789224 7.081261 8.002253 7.296348 7.236876 6.844328 6.503816 5.621717 6.122311 5.088178 4.421294 7.240542 7.226890 7.475343 4.679729 4.511305 3.978588 6.960608 7.122985 7.042669 7.649356 8.613661 5.542927 6.673834 6.887675 5.823577 0.965918 0.000000 3.439398 4.644193 5.053234 5.577696 6.513490 6.120172 5.926886 5.384964 5.407676 4.332339 4.714881 4.550576 3.925876 6.232829 6.145185 6.263590 3.235470 3.252185 2.450157 5.456031 5.667027 5.499875 6.344385 7.300267 4.058954 5.373235 5.569701 4.612774 0.981068 1.551663 0.000000 6.215973 6.689278 5.096314 7.605989 8.553201 5.532501 5.741998 7.591755 4.570610 6.739235 7.006251 4.382405 4.372716 6.404279 6.022799 7.164629 3.941367 3.278786 4.002057 6.377204 6.719180 6.814273 7.577916 8.472601 4.882616 7.697634 7.544111 7.101368 2.775113 3.319358 3.235611 0.000000 5.407606 6.230924 4.931414 7.177656 8.136222 5.763482 5.880945 7.091992 4.843338 6.178427 6.494277 4.196828 3.971977 6.321580 6.055555 6.929945 3.751494 3.208955 3.568490 6.228779 6.513261 6.573971 7.281533 8.213002 4.711340 7.113072 7.046865 6.442071 1.799640 2.357701 2.341156 0.982182 0.000000 6.763521 7.617315 5.311680 8.487212 9.440939 6.063918 6.390907 8.418718 5.096477 7.637099 7.913708 4.497588 4.536391 6.758670 6.434931 7.685034 4.814464 4.067864 4.868374 7.180347 7.453587 7.665342 8.180050 9.069726 5.718222 8.398566 8.214003 7.760660 3.218841 3.630964 3.875870 0.965156 1.548515 0.000000 2.744267 3.207661 5.250451 3.811583 4.728375 5.756859 5.297988 3.660826 5.266611 2.724297 2.957355 5.074361 4.481966 5.937601 5.826413 5.487676 2.558020 3.104899 1.537313 4.226048 4.482557 4.026307 5.308977 6.209532 3.076422 3.937985 4.272187 3.330857 2.761549 3.276925 1.811511 4.541097 3.830644 5.337209 0.000000 1.767487 3.801432 4.991111 3.792604 4.674774 5.935140 5.494608 3.393496 5.527204 3.116288 3.204201 4.879189 4.177824 5.666843 5.715197 5.098766 3.084533 3.542733 2.106397 4.333990 4.379320 4.122440 4.890039 5.790415 3.396294 3.281198 3.680768 2.533502 3.032800 3.517661 2.217051 5.115302 4.344063 5.825747 0.984875 0.000000 3.250741 2.274380 6.087728 3.310492 4.157287 6.229919 5.648077 3.332090 5.816120 1.746313 2.113479 5.985743 5.422362 6.586848 6.428177 5.943687 2.939605 3.701924 2.023188 4.285428 4.650774 3.877445 5.619850 6.452889 3.321121 3.971478 4.440987 3.517201 3.615403 4.009227 2.635817 5.262662 4.606634 6.109033 0.988155 1.580289 0.000000 2.742433 6.892479 3.285258 6.477122 7.359627 5.960154 6.018260 5.868051 5.429605 6.303691 6.329633 2.793579 1.823721 4.763644 5.134198 5.037991 4.497421 4.136822 3.958586 5.875064 5.576823 6.148676 5.376351 6.289292 4.888607 4.958134 4.886394 4.098158 2.772730 3.297404 3.018116 4.626578 3.885320 4.850383 3.699862 3.211841 4.638923 0.000000 3.305825 7.701519 3.851006 7.348461 8.210150 6.793038 6.910888 6.698217 6.257454 7.087768 7.161530 3.291276 2.364141 5.409419 5.865641 5.763600 5.447948 5.052799 4.893073 6.818235 6.477968 7.086058 6.134180 7.011347 5.853685 5.674749 5.632951 4.786229 3.261840 3.571152 3.666425 5.149750 4.398236 5.221979 4.511854 3.988279 5.429983 0.965803 0.000000 3.011698 6.423079 3.755321 6.453061 7.374800 6.026230 6.058960 5.964787 5.379731 5.920522 6.070742 3.136737 2.279231 5.268079 5.476263 5.569209 4.158518 3.805884 3.564010 5.916576 5.780417 6.157867 5.869319 6.816638 4.734151 5.314012 5.318002 4.446328 1.798803 2.343447 2.168821 3.849451 3.024484 4.113871 3.226659 2.958882 4.191989 0.984393 1.555123 0.000000 5.451353 6.487438 2.993824 6.219104 7.120490 2.869792 3.188506 6.121565 1.936947 6.406586 6.275471 2.711033 3.082629 3.848429 3.330730 4.699307 2.543152 1.514661 3.089531 4.260342 4.443942 4.960355 5.220969 6.032116 3.056363 6.108651 5.668844 5.740280 3.811540 4.739420 3.873658 2.735184 2.950195 3.256720 4.294836 4.635616 5.032788 4.162308 4.939465 3.871217 0.000000 5.061731 6.947653 2.106220 6.429916 7.333637 3.098787 3.503304 6.178998 2.309087 6.736864 6.579373 1.721928 2.162110 3.292811 2.999439 4.301064 3.041340 2.063866 3.396324 4.518941 4.490092 5.228844 4.925461 5.754223 3.436614 5.885338 5.402878 5.451637 3.740974 4.667374 3.912679 3.133642 3.167548 3.477660 4.417597 4.557396 5.255666 3.479244 4.200120 3.363093 0.991248 0.000000 0.965264 5.639797 5.605217 5.071025 5.741095 7.452887 7.097384 4.324604 7.158175 4.763822 4.786279 5.541077 4.646905 6.324194 6.715799 5.622839 5.215224 5.502661 4.332490 5.910667 5.611136 5.674132 5.388124 6.182430 5.331306 3.362439 3.918931 2.429389 4.316635 4.524019 3.859194 6.819694 5.946703 7.327138 3.280792 2.334853 3.666757 3.217446 3.556991 3.455092 6.312155 5.912777 0.000000 5.714617 6.543422 3.680392 6.729640 7.657857 3.800900 4.092411 6.669885 2.840743 6.519387 6.535013 3.169647 3.412378 4.763425 4.298603 5.610312 2.929308 1.991119 3.310842 5.021672 5.281256 5.627910 6.099661 6.943844 3.667537 6.706870 6.371061 6.244741 3.334301 4.185706 3.545872 1.764352 2.120703 2.301795 4.321568 4.769021 5.078852 4.232000 4.930811 3.743062 0.986216 1.578946 6.496038 0.000000 0.984756 5.897821 4.118408 5.213678 6.019252 6.251879 6.044327 4.499333 5.891780 5.148357 5.102075 3.990159 3.089051 5.055685 5.446865 4.692003 4.347151 4.387039 3.601538 5.274433 4.937731 5.293837 4.704060 5.591587 4.530928 3.491714 3.678190 2.543273 3.425643 3.873146 3.154235 5.664564 4.857494 6.111486 2.970092 2.120482 3.700211 1.775132 2.339052 2.176013 4.963048 4.455234 1.559027 5.180876 0.000000 6.268770 9.047417 2.425176 7.024720 7.623773 3.238426 3.693595 6.535181 3.642966 8.645593 8.071889 3.355392 3.951724 0.965639 1.559324 2.335396 5.453385 4.939933 5.893121 4.786055 4.100490 5.611647 3.301456 3.552096 4.990452 5.745192 4.830722 5.766916 7.183559 8.085037 7.143671 7.132195 7.107027 7.408745 6.899148 6.608591 7.550388 5.498093 6.049656 6.057932 4.576944 4.000964 7.134211 5.478056 5.870372 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8862,-1.5112,2.4379;-2.7441,-3.1645,-2.2531;2.019,2.094,1.3015;-3.7183,-.4253,-.8968;-4.6645,-.2594,-.9933;.8371,3.063,-1.8296;-.0364,2.6702,-1.9751;-3.5058,-.2461,.0546;1.4509,2.308,-1.8648;-2.8405,-3.0094,-1.3053;-3.2281,-2.1085,-1.2275;2.7036,1.3954,1.278;2.337,.6254,1.7589;.7983,3.4134,.8982;.8489,3.3851,-.0874;-.9096,3.0399,1.0777;.0526,-.2676,-1.6387;.9911,.1196,-1.4623;-.1478,-1.0429,-1.0013;-1.7974,1.5029,-1.48;-1.8165,1.9652,-.6109;-2.5713,.8998,-1.4477;-1.8349,2.7087,1.007;-2.4056,3.485,1.0632;-.6567,.4618,-1.5285;-2.9414,.2048,1.63;-2.5246,1.0773,1.489;-2.2178,-.3766,1.9368;2.2058,-2.7308,.3302;2.4151,-3.6376,.5889;1.2645,-2.7444,.054;3.7463,-1.6412,-1.7047;3.2615,-2.0966,-.982;4.6682,-1.6196,-1.4199;-.4753,-2.2884,-.1617;-.7169,-2.0455,.7617;-1.2931,-2.6559,-.5773;1.8042,-.9795,2.442;2.3124,-1.2298,3.2242;2.0426,-1.6347,1.7472;2.3835,.6992,-1.3224;2.5456,.928,-.3717;-1.1002,-2.2192,3.0583;2.9726,-.0662,-1.5216;.0633,-1.2955,2.5852;1.048,4.3112,1.1512; 0.2923181 0.2567025 0.2040455 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= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67201892803 -1147.67201893 1 1.143712184454e+03 -5.634206849710e+03 1.871888736269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.35D+01 1.24D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.70D+00 1.35D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.91D-02 1.04D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.78D-05 4.44D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.21D-08 1.93D-05. 74 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.38D-11 5.91D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.15D-14 1.87D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.88D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.178 -0.389 166.641 1.198 1.807 161.922 157.515 -0.636 154.762 1.714 1.478 150.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19222.400S Tue Nov 5 18:03:58 2024 -19.17009 -19.13857 -19.13631 -19.13458 -19.13428 -19.13297 -19.13144 -19.13096 -19.13041 -19.12923 -19.12701 -19.12680 -19.12667 -19.11681 -19.11629 -1.07463 -1.03677 -1.03320 -1.02953 -1.02544 -1.02323 -1.02193 -1.01845 -1.01637 -1.01221 -1.00905 -1.00729 -1.00392 -0.99855 -0.99531 -0.57614 -0.57434 -0.55760 -0.55020 -0.54861 -0.54425 -0.54307 -0.54100 -0.53800 -0.53727 -0.53454 -0.53434 -0.53108 -0.52918 -0.52701 -0.52223 -0.45158 -0.43960 -0.43764 -0.42900 -0.42293 -0.42075 -0.41202 -0.40794 -0.40298 -0.40222 -0.39607 -0.39093 -0.38560 -0.38032 -0.37100 -0.34235 -0.33950 -0.33598 -0.33568 -0.33404 -0.33210 -0.33131 -0.32973 -0.32899 -0.32796 -0.32442 -0.32382 -0.31926 -0.31807 -0.00497 0.02157 0.02570 0.03661 0.05579 0.06188 0.06270 0.06759 0.07677 0.08554 0.09511 0.10309 0.10559 0.10951 0.11169 0.11561 0.12063 0.12744 0.13125 0.13551 0.14074 0.14936 0.15565 0.15937 0.16052 0.16170 0.16358 0.16966 0.17232 0.17612 0.17775 0.18061 0.18452 0.18719 0.19647 0.20058 0.20400 0.20665 0.21318 0.21770 0.22026 0.22156 0.22496 0.22911 0.23742 0.23859 0.24513 0.24624 0.24965 0.25225 0.25375 0.25767 0.26025 0.26328 0.26720 0.27150 0.27360 0.27800 0.28073 0.28263 0.28643 0.29149 0.29322 0.29795 0.30148 0.30249 0.30454 0.31175 0.31695 0.32034 0.32900 0.33924 0.34327 0.36300 0.37369 0.38278 0.38705 0.39785 0.41299 0.41866 0.42085 0.42892 0.45386 0.45684 0.46583 0.47035 0.47765 0.48174 0.49072 0.49693 0.51314 0.51558 0.52509 0.53059 0.53530 0.54527 0.54977 0.55448 0.56537 0.57704 0.58244 0.58882 0.59132 0.59600 0.60126 0.60139 0.60759 0.61699 0.62450 0.63536 0.64189 0.64749 0.65492 0.65613 0.65779 0.67326 0.68162 0.68829 0.70912 0.72019 0.72405 0.73871 0.92837 0.93965 0.94903 0.96042 0.96601 0.97864 0.98209 0.98849 0.99555 1.00026 1.00911 1.01258 1.01414 1.01829 1.02307 1.03110 1.03295 1.04018 1.04449 1.05100 1.05960 1.06160 1.06752 1.07240 1.07434 1.08105 1.08538 1.09026 1.09528 1.10411 1.10956 1.11547 1.11878 1.12590 1.13227 1.13444 1.14056 1.14795 1.15474 1.16390 1.16880 1.17123 1.18164 1.19607 1.21172 1.22138 1.23465 1.24716 1.26706 1.27152 1.28054 1.28501 1.28786 1.29798 1.30282 1.30538 1.31163 1.31762 1.32904 1.33168 1.34946 1.35163 1.36186 1.36596 1.37298 1.38100 1.39165 1.39409 1.40093 1.40587 1.41198 1.42333 1.42720 1.43607 1.44265 1.45237 1.45633 1.46880 1.47728 1.48709 1.49189 1.49759 1.51198 1.52035 1.53358 1.54805 1.54947 1.56550 1.57618 1.58369 1.59017 1.59342 1.59910 1.60763 1.61413 1.62290 1.63262 1.63970 1.64510 1.66755 1.67328 1.67836 1.68540 1.70556 1.71793 1.73250 1.74091 1.74886 1.75338 1.76272 1.77148 1.77787 1.79007 1.80823 1.80947 1.82900 1.84290 1.84524 1.87766 1.90359 1.93880 2.01497 2.01776 2.02471 2.02701 2.03407 2.03756 2.04202 2.04754 2.14281 2.16392 2.22352 2.22621 2.24664 2.26116 2.27259 2.28138 2.29241 2.30109 2.32740 2.33765 2.34161 2.37146 2.38746 2.39188 2.40422 2.42408 2.42708 2.43344 2.44395 2.45441 2.48768 2.51635 2.57356 2.58940 2.59559 2.60105 2.60762 2.61688 2.63237 2.63792 2.68947 2.69454 2.70497 2.70950 2.71901 2.73361 2.73944 2.74380 2.75054 2.76134 2.77090 2.77970 2.79130 2.79793 2.81253 2.82721 2.83185 2.84533 2.85475 2.87255 2.90386 2.92250 2.96015 3.06393 3.06904 3.07499 3.08187 3.08918 3.08972 3.09376 3.10014 3.10192 3.11058 3.11399 3.11696 3.12289 3.12745 3.13116 3.13594 3.15036 3.15473 3.16114 3.16652 3.17039 3.17330 3.18421 3.18972 3.19061 3.19972 3.20906 3.22925 3.28035 3.28635 3.29287 3.29586 3.29925 3.31293 3.31555 3.31946 3.32155 3.32443 3.33312 3.33685 3.34218 3.35405 3.36431 3.37581 3.57691 3.68340 3.69028 3.69942 3.70391 3.71373 3.72724 3.72996 3.73345 3.73566 3.74360 3.74632 3.75075 3.76877 3.77417 3.88047 3.89607 3.90094 3.91191 3.91464 3.91860 3.92118 3.93132 3.93233 3.94181 3.95027 3.95588 3.96406 3.99369 4.00333 4.01600 4.98896 5.00143 5.00973 5.01356 5.03334 5.03484 5.04026 5.04468 5.05623 5.08331 5.08752 5.09347 5.09608 5.10960 5.16948 5.36159 5.38766 5.39947 5.40112 5.41873 5.44210 5.44693 5.45392 5.46483 5.48175 5.48516 5.49937 5.51767 5.54027 5.64343 5.65326 5.65659 5.65927 5.66698 5.67007 5.67806 5.68087 5.68523 5.71160 5.72551 5.73451 5.73790 5.76342 5.80369 5.81003 49.86972 49.87190 49.88229 49.89936 49.90285 49.90856 49.91136 49.91432 49.92629 49.93198 49.93459 49.94637 49.96327 49.97048 49.99516 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 46 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 H -0.777989 0.309077 0.388128 -0.744955 0.341293 -0.703362 0.361885 0.406967 0.368309 -0.706231 0.395820 -0.786995 0.403649 -0.748920 0.422861 0.433318 -0.750007 0.531618 0.532444 -0.844616 0.432201 0.431204 -0.788758 0.339956 0.530753 -0.764851 0.386892 0.415377 -0.693780 0.341822 0.385936 -0.723784 0.400859 0.320988 -0.874404 0.438988 0.465054 -0.733939 0.342880 0.405759 -0.871162 0.424205 0.340302 0.450450 0.421896 0.342858 1.00000 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 -0.015791 0.003306 0.026831 -0.001335 0.004783 0.016800 0.844808 0.018789 -0.015484 0.037419 0.033979 -0.001938 0.029638 0.014701 0.003493 1.00000 -2.45165977e-01 -1.42377163e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF353/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 14H2OH3O CONF353 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1470.9672961235 46 46 46 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) -0.0495263509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.309568 0.000000 4.767500 7.935615 0.000000 4.507872 3.208068 6.640472 0.000000 5.255112 3.703366 7.448049 0.965488 0.000000 6.488867 7.196310 3.484151 5.812965 6.481213 0.000000 6.138576 6.438415 3.910617 4.929658 5.564730 0.968791 0.000000 3.760785 3.797778 6.128136 0.991222 1.562301 5.775951 4.966042 0.000000 6.209829 6.906344 3.223906 5.926968 6.689535 0.973683 1.534802 5.897186 0.000000 4.480605 0.965270 7.513622 2.759517 3.314675 7.118602 6.369471 3.150884 6.855977 0.000000 4.390561 1.549588 7.182486 1.784015 2.353171 6.605506 5.794968 2.278075 6.465629 0.983844 0.000000 4.762458 7.933505 0.978361 7.020437 7.885875 3.990215 4.440273 6.538256 3.504165 7.537512 7.330799 0.000000 3.926202 7.501863 1.570726 6.695069 7.574888 4.590128 4.874219 6.148409 4.092393 7.029086 6.882096 0.979145 0.000000 5.427713 8.108506 1.842178 6.193315 6.849010 2.750438 3.083001 5.712135 3.046590 7.703789 7.156886 2.801184 3.298720 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0.2923181 0.2567025 0.2040455 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= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67201892799 -1147.67201893 1 1.143712200496e+03 -5.634206854486e+03 1.871888725003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT223.900S Tue Nov 5 18:04:27 2024 -19.17009 -19.13857 -19.13631 -19.13458 -19.13428 -19.13297 -19.13144 -19.13096 -19.13041 -19.12923 -19.12701 -19.12680 -19.12667 -19.11681 -19.11629 -1.07463 -1.03677 -1.03320 -1.02953 -1.02544 -1.02323 -1.02193 -1.01845 -1.01637 -1.01221 -1.00905 -1.00729 -1.00392 -0.99855 -0.99531 -0.57614 -0.57434 -0.55760 -0.55020 -0.54861 -0.54425 -0.54307 -0.54100 -0.53800 -0.53727 -0.53454 -0.53434 -0.53108 -0.52918 -0.52701 -0.52223 -0.45158 -0.43960 -0.43764 -0.42900 -0.42293 -0.42075 -0.41202 -0.40794 -0.40298 -0.40222 -0.39607 -0.39093 -0.38560 -0.38032 -0.37100 -0.34235 -0.33950 -0.33598 -0.33568 -0.33404 -0.33210 -0.33131 -0.32973 -0.32899 -0.32796 -0.32442 -0.32382 -0.31926 -0.31807 -0.00497 0.02157 0.02570 0.03661 0.05579 0.06188 0.06270 0.06759 0.07677 0.08554 0.09511 0.10309 0.10559 0.10951 0.11169 0.11561 0.12063 0.12744 0.13125 0.13551 0.14074 0.14936 0.15565 0.15937 0.16052 0.16170 0.16358 0.16966 0.17232 0.17612 0.17775 0.18061 0.18452 0.18719 0.19647 0.20058 0.20400 0.20665 0.21318 0.21770 0.22026 0.22156 0.22496 0.22911 0.23742 0.23859 0.24513 0.24624 0.24965 0.25225 0.25375 0.25767 0.26025 0.26328 0.26720 0.27150 0.27360 0.27800 0.28073 0.28263 0.28643 0.29149 0.29322 0.29795 0.30148 0.30249 0.30454 0.31175 0.31695 0.32034 0.32900 0.33924 0.34327 0.36300 0.37369 0.38278 0.38705 0.39785 0.41299 0.41866 0.42085 0.42892 0.45386 0.45684 0.46583 0.47035 0.47765 0.48174 0.49072 0.49693 0.51314 0.51558 0.52509 0.53059 0.53530 0.54527 0.54977 0.55448 0.56537 0.57704 0.58244 0.58882 0.59132 0.59600 0.60126 0.60139 0.60759 0.61699 0.62450 0.63536 0.64189 0.64749 0.65492 0.65613 0.65779 0.67326 0.68162 0.68829 0.70912 0.72019 0.72405 0.73871 0.92837 0.93965 0.94903 0.96042 0.96601 0.97864 0.98209 0.98849 0.99555 1.00026 1.00911 1.01258 1.01414 1.01829 1.02307 1.03110 1.03295 1.04018 1.04449 1.05100 1.05960 1.06160 1.06752 1.07240 1.07434 1.08105 1.08538 1.09026 1.09528 1.10411 1.10956 1.11547 1.11878 1.12590 1.13227 1.13444 1.14056 1.14795 1.15474 1.16390 1.16880 1.17123 1.18164 1.19607 1.21172 1.22138 1.23465 1.24716 1.26706 1.27152 1.28054 1.28501 1.28786 1.29798 1.30282 1.30538 1.31163 1.31762 1.32904 1.33168 1.34946 1.35163 1.36186 1.36596 1.37298 1.38100 1.39165 1.39409 1.40093 1.40587 1.41198 1.42333 1.42720 1.43607 1.44265 1.45237 1.45633 1.46880 1.47728 1.48709 1.49189 1.49759 1.51198 1.52035 1.53358 1.54805 1.54947 1.56550 1.57618 1.58369 1.59017 1.59342 1.59910 1.60763 1.61413 1.62290 1.63262 1.63970 1.64510 1.66755 1.67328 1.67836 1.68540 1.70556 1.71793 1.73250 1.74091 1.74886 1.75338 1.76272 1.77148 1.77787 1.79007 1.80823 1.80947 1.82900 1.84290 1.84524 1.87766 1.90359 1.93880 2.01497 2.01776 2.02471 2.02701 2.03407 2.03756 2.04202 2.04754 2.14281 2.16392 2.22352 2.22621 2.24664 2.26116 2.27259 2.28138 2.29241 2.30109 2.32740 2.33765 2.34161 2.37146 2.38746 2.39188 2.40422 2.42408 2.42708 2.43344 2.44395 2.45441 2.48768 2.51635 2.57356 2.58940 2.59559 2.60105 2.60762 2.61688 2.63237 2.63792 2.68947 2.69454 2.70497 2.70950 2.71901 2.73361 2.73944 2.74380 2.75054 2.76134 2.77090 2.77970 2.79130 2.79793 2.81253 2.82721 2.83185 2.84533 2.85475 2.87255 2.90386 2.92250 2.96015 3.06393 3.06904 3.07499 3.08187 3.08918 3.08972 3.09376 3.10014 3.10192 3.11058 3.11399 3.11696 3.12289 3.12745 3.13116 3.13594 3.15036 3.15473 3.16114 3.16652 3.17039 3.17330 3.18421 3.18972 3.19061 3.19972 3.20906 3.22925 3.28035 3.28635 3.29287 3.29586 3.29925 3.31293 3.31555 3.31946 3.32155 3.32443 3.33312 3.33685 3.34218 3.35405 3.36431 3.37581 3.57691 3.68340 3.69028 3.69942 3.70391 3.71373 3.72725 3.72996 3.73345 3.73566 3.74360 3.74632 3.75075 3.76877 3.77417 3.88047 3.89607 3.90094 3.91191 3.91464 3.91860 3.92118 3.93132 3.93233 3.94181 3.95027 3.95588 3.96406 3.99369 4.00333 4.01600 4.98896 5.00143 5.00973 5.01356 5.03334 5.03484 5.04026 5.04468 5.05623 5.08331 5.08752 5.09347 5.09608 5.10960 5.16948 5.36159 5.38766 5.39947 5.40112 5.41873 5.44210 5.44693 5.45392 5.46483 5.48175 5.48516 5.49937 5.51767 5.54027 5.64343 5.65326 5.65659 5.65927 5.66698 5.67007 5.67806 5.68087 5.68523 5.71160 5.72551 5.73451 5.73790 5.76342 5.80369 5.81003 49.86972 49.87190 49.88229 49.89936 49.90285 49.90856 49.91136 49.91432 49.92629 49.93198 49.93459 49.94637 49.96327 49.97048 49.99516 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 46 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 H -0.777989 0.309077 0.388129 -0.744955 0.341293 -0.703363 0.361885 0.406968 0.368309 -0.706232 0.395820 -0.786995 0.403649 -0.748920 0.422861 0.433318 -0.750007 0.531618 0.532444 -0.844615 0.432201 0.431204 -0.788759 0.339957 0.530753 -0.764851 0.386892 0.415377 -0.693780 0.341822 0.385937 -0.723784 0.400859 0.320988 -0.874404 0.438988 0.465054 -0.733939 0.342880 0.405759 -0.871162 0.424204 0.340302 0.450450 0.421896 0.342858 1.00000 -0.6231 -3.6189 5.4929 6.6073 -74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239 0.9857 14.8869 -15.8726 -24.8596 20.4557 -2.4239 -16.3274 42.5110 75.5901 22.5892 -37.8120 -25.4115 -7.3318 -70.4832 91.4416 -34.2453 -2345.7815 -1903.5620 -1282.9112 -371.4034 183.9596 -301.8601 181.0213 217.2042 -79.3495 -836.4739 -765.6827 -577.1158 -37.7010 77.7602 43.1898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF353 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6720189 RMSD=1.919e-09 Dipole=-1.122552,1.5821837,1.7303118 Quadrupole=8.1879803,12.3349327,-20.522913,-14.786464,3.8551236,-12.3935855 PG=C01 [X(H31O15)] 0 -0.8141307307 1.6748545536 2.3529177524 0 3.7725942427 2.8983567543 -0.0254237611 0 -2.5257089582 -1.9232614482 -0.2649273183 0 3.4186891806 0.247722216 1.7467472123 0 4.182374735 0.04740533 2.3024678022 0 0.3392563426 -3.1701440574 -1.806539255 0 1.121422668 -2.8154993415 -1.3582107554 0 2.6237250761 0.1503348174 2.3307580157 0 -0.0446162945 -2.4028138625 -2.2668703611 0 3.214462081 2.8158316906 0.7577897189 0 3.3893364068 1.9130010825 1.1074540202 0 -2.9747953673 -1.209278982 -0.7606501417 0 -2.9561291108 -0.4145703593 -0.1889724754 0 -1.439614976 -3.3051280009 0.2868558697 0 -0.8316805545 -3.3532576363 -0.4896059156 0 -0.2426350038 -2.9681668356 1.528795199 0 1.0507464858 0.1410696466 -1.2825168846 0 0.1999758102 -0.203746733 -1.7505712074 0 0.8422931351 0.9581002366 -0.7024494566 0 2.2106102328 -1.6641525466 0.1240367501 0 1.6230482923 -2.056793533 0.8096584522 0 2.816878087 -1.0830450314 0.6322668678 0 0.5250178349 -2.6705627142 2.069930045 0 0.8611187369 -3.4561834216 2.5186120708 0 1.459486071 -0.5975776626 -0.7040611135 0 1.135965795 -0.1583245383 3.1643288551 0 0.849809946 -1.0267508476 2.8197294586 0 0.4330578552 0.4661347039 2.8963304672 0 -1.6766739206 2.8131522448 -1.3145458017 0 -1.9366081675 3.7432132894 -1.2940737071 0 -0.7859988799 2.7777190385 -0.9047439508 0 -1.5878153663 1.6114345893 -3.8143917561 0 -1.6613537495 2.1082031802 -2.9702982322 0 -2.4701255407 1.6389697064 -4.2046434493 0 0.6321995344 2.2559514899 0.0942768785 0 0.1929709912 2.0797889458 0.9580033833 0 1.546868657 2.5657487839 0.3036961992 0 -2.8829050079 1.2230791363 0.6102154049 0 -3.7584794825 1.5489192388 0.855109127 0 -2.5602960879 1.8281039817 -0.0961114221 0 -0.9831306695 -0.7299988523 -2.5363935838 0 -1.743373238 -0.8782555853 -1.9178269214 0 -1.0061253934 2.4230266373 2.9318058797 0 -1.2405462282 0.0340015856 -3.1044277742 0 -1.6415840254 1.4989837138 1.8488003152 0 -1.8591786575 -4.1725811384 0.3497086331 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8141,1.6749,2.3529;3.7726,2.8984,-.0254;-2.5257,-1.9233,-.2649;3.4187,.2477,1.7467;4.1824,.0474,2.3025;.3393,-3.1701,-1.8065;1.1214,-2.8155,-1.3582;2.6237,.1503,2.3308;-.0446,-2.4028,-2.2669;3.2145,2.8158,.7578;3.3893,1.913,1.1075;-2.9748,-1.2093,-.7607;-2.9561,-.4146,-.189;-1.4396,-3.3051,.2869;-.8317,-3.3533,-.4896;-.2426,-2.9682,1.5288;1.0507,.1411,-1.2825;.2,-.2037,-1.7506;.8423,.9581,-.7024;2.2106,-1.6642,.124;1.623,-2.0568,.8097;2.8169,-1.083,.6323;.525,-2.6706,2.0699;.8611,-3.4562,2.5186;1.4595,-.5976,-.7041;1.136,-.1583,3.1643;.8498,-1.0268,2.8197;.4331,.4661,2.8963;-1.6767,2.8132,-1.3145;-1.9366,3.7432,-1.2941;-.786,2.7777,-.9047;-1.5878,1.6114,-3.8144;-1.6614,2.1082,-2.9703;-2.4701,1.639,-4.2046;.6322,2.256,.0943;.193,2.0798,.958;1.5469,2.5657,.3037;-2.8829,1.2231,.6102;-3.7585,1.5489,.8551;-2.5603,1.8281,-.0961;-.9831,-.73,-2.5364;-1.7434,-.8783,-1.9178;-1.0061,2.423,2.9318;-1.2405,.034,-3.1044;-1.6416,1.499,1.8488;-1.8592,-4.1726,.3497; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF353/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 14H2OH3O CONF353 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1470.9672961235 46 46 46 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) -0.0495263509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.309568 0.000000 4.767500 7.935615 0.000000 4.507872 3.208068 6.640472 0.000000 5.255112 3.703366 7.448049 0.965488 0.000000 6.488867 7.196310 3.484151 5.812965 6.481213 0.000000 6.138576 6.438415 3.910617 4.929658 5.564730 0.968791 0.000000 3.760785 3.797778 6.128136 0.991222 1.562301 5.775951 4.966042 0.000000 6.209829 6.906344 3.223906 5.926968 6.689535 0.973683 1.534802 5.897186 0.000000 4.480605 0.965270 7.513622 2.759517 3.314675 7.118602 6.369471 3.150884 6.855977 0.000000 4.390561 1.549588 7.182486 1.784015 2.353171 6.605506 5.794968 2.278075 6.465629 0.983844 0.000000 4.762458 7.933505 0.978361 7.020437 7.885875 3.990215 4.440273 6.538256 3.504165 7.537512 7.330799 0.000000 3.926202 7.501863 1.570726 6.695069 7.574888 4.590128 4.874219 6.148409 4.092393 7.029086 6.882096 0.979145 0.000000 5.427713 8.108506 1.842178 6.193315 6.849010 2.750438 3.083001 5.712135 3.046590 7.703789 7.156886 2.801184 3.298720 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3.119641 2.350940 2.861208 3.516513 5.126184 4.355195 4.931969 4.966188 3.348368 3.065061 2.197392 3.087933 3.466078 3.462027 0.984618 0.000000 4.873487 4.146988 5.482167 1.837168 2.435584 4.054919 3.136554 2.107939 4.281931 3.921106 3.087038 5.958157 5.869319 4.814010 4.441221 3.703791 2.878207 3.646815 3.137950 0.981603 1.550769 0.000000 4.555881 6.778652 3.913688 4.122398 4.562640 3.912940 3.482651 3.525630 4.382238 6.249428 5.489967 4.732465 4.723402 2.727968 2.976227 0.985234 4.406877 4.559283 4.577548 2.764161 1.780637 3.136831 0.000000 5.400136 7.438346 4.644195 4.566822 4.832452 4.365901 3.938018 4.018587 4.983050 6.926535 6.100114 5.524163 5.581559 3.208883 3.453337 1.560823 5.236866 5.407530 5.464567 3.281233 2.336525 3.607642 0.965132 0.000000 4.436034 4.246478 4.222802 3.249534 4.107230 3.014709 2.336959 3.335409 2.821981 4.107105 3.648139 4.476632 4.449322 4.088708 3.590154 3.674582 1.023366 1.684236 1.673638 1.545159 2.108888 1.965697 3.586854 4.349172 0.000000 2.796750 5.144865 5.318145 2.717579 3.172655 5.866458 5.245394 1.733072 5.994116 4.353985 3.687655 5.779993 5.296747 4.981550 5.237411 3.531391 4.457728 5.003437 4.035421 3.558898 3.063643 3.176777 2.807545 3.371701 3.906667 0.000000 3.207068 5.660745 4.659717 3.061815 3.539401 5.124174 4.552865 2.184353 5.344815 4.960707 4.245377 5.242141 4.890013 4.104621 4.380838 2.574693 4.269965 4.689058 4.042949 3.086230 2.387315 2.942366 1.835703 2.448049 3.601804 0.977138 0.000000 1.819830 5.060124 4.945409 3.206749 3.819082 5.945444 5.417018 2.284431 5.926017 4.222634 3.746076 5.272000 4.667047 4.953654 5.258506 3.757811 4.236741 4.700719 3.655232 3.922171 3.483596 3.634356 3.245037 3.963646 3.892025 0.977677 1.551856 0.000000 3.935733 5.600323 4.925056 6.474231 7.420283 6.332919 6.285934 6.234763 5.547687 5.312042 5.686899 4.262848 3.649947 6.328826 6.278467 6.600357 3.818360 3.579611 3.187644 6.101373 6.254341 6.257990 6.809791 7.774192 4.673464 6.066377 6.182249 5.262218 0.000000 4.340347 5.909166 5.789224 7.081261 8.002253 7.296348 7.236876 6.844328 6.503816 5.621717 6.122311 5.088178 4.421294 7.240542 7.226890 7.475343 4.679729 4.511305 3.978588 6.960608 7.122985 7.042669 7.649356 8.613661 5.542927 6.673834 6.887675 5.823577 0.965918 0.000000 3.439398 4.644193 5.053234 5.577696 6.513490 6.120172 5.926886 5.384964 5.407676 4.332339 4.714881 4.550576 3.925876 6.232829 6.145185 6.263590 3.235470 3.252185 2.450157 5.456031 5.667027 5.499875 6.344385 7.300267 4.058954 5.373235 5.569701 4.612774 0.981068 1.551663 0.000000 6.215973 6.689278 5.096314 7.605989 8.553201 5.532501 5.741998 7.591755 4.570610 6.739235 7.006251 4.382405 4.372716 6.404279 6.022799 7.164629 3.941367 3.278786 4.002057 6.377204 6.719180 6.814273 7.577916 8.472601 4.882616 7.697634 7.544111 7.101368 2.775113 3.319358 3.235611 0.000000 5.407606 6.230924 4.931414 7.177656 8.136222 5.763482 5.880945 7.091992 4.843338 6.178427 6.494277 4.196828 3.971977 6.321580 6.055555 6.929945 3.751494 3.208955 3.568490 6.228779 6.513261 6.573971 7.281533 8.213002 4.711340 7.113072 7.046865 6.442071 1.799640 2.357701 2.341156 0.982182 0.000000 6.763521 7.617315 5.311680 8.487212 9.440939 6.063918 6.390907 8.418718 5.096477 7.637099 7.913708 4.497588 4.536391 6.758670 6.434931 7.685034 4.814464 4.067864 4.868374 7.180347 7.453587 7.665342 8.180050 9.069726 5.718222 8.398566 8.214003 7.760660 3.218841 3.630964 3.875870 0.965156 1.548515 0.000000 2.744267 3.207661 5.250451 3.811583 4.728375 5.756859 5.297988 3.660826 5.266611 2.724297 2.957355 5.074361 4.481966 5.937601 5.826413 5.487676 2.558020 3.104899 1.537313 4.226048 4.482557 4.026307 5.308977 6.209532 3.076422 3.937985 4.272187 3.330857 2.761549 3.276925 1.811511 4.541097 3.830644 5.337209 0.000000 1.767487 3.801432 4.991111 3.792604 4.674774 5.935140 5.494608 3.393496 5.527204 3.116288 3.204201 4.879189 4.177824 5.666843 5.715197 5.098766 3.084533 3.542733 2.106397 4.333990 4.379320 4.122440 4.890039 5.790415 3.396294 3.281198 3.680768 2.533502 3.032800 3.517661 2.217051 5.115302 4.344063 5.825747 0.984875 0.000000 3.250741 2.274380 6.087728 3.310492 4.157287 6.229919 5.648077 3.332090 5.816120 1.746313 2.113479 5.985743 5.422362 6.586848 6.428177 5.943687 2.939605 3.701924 2.023188 4.285428 4.650774 3.877445 5.619850 6.452889 3.321121 3.971478 4.440987 3.517201 3.615403 4.009227 2.635817 5.262662 4.606634 6.109033 0.988155 1.580289 0.000000 2.742433 6.892479 3.285258 6.477122 7.359627 5.960154 6.018260 5.868051 5.429605 6.303691 6.329633 2.793579 1.823721 4.763644 5.134198 5.037991 4.497421 4.136822 3.958586 5.875064 5.576823 6.148676 5.376351 6.289292 4.888607 4.958134 4.886394 4.098158 2.772730 3.297404 3.018116 4.626578 3.885320 4.850383 3.699862 3.211841 4.638923 0.000000 3.305825 7.701519 3.851006 7.348461 8.210150 6.793038 6.910888 6.698217 6.257454 7.087768 7.161530 3.291276 2.364141 5.409419 5.865641 5.763600 5.447948 5.052799 4.893073 6.818235 6.477968 7.086058 6.134180 7.011347 5.853685 5.674749 5.632951 4.786229 3.261840 3.571152 3.666425 5.149750 4.398236 5.221979 4.511854 3.988279 5.429983 0.965803 0.000000 3.011698 6.423079 3.755321 6.453061 7.374800 6.026230 6.058960 5.964787 5.379731 5.920522 6.070742 3.136737 2.279231 5.268079 5.476263 5.569209 4.158518 3.805884 3.564010 5.916576 5.780417 6.157867 5.869319 6.816638 4.734151 5.314012 5.318002 4.446328 1.798803 2.343447 2.168821 3.849451 3.024484 4.113871 3.226659 2.958882 4.191989 0.984393 1.555123 0.000000 5.451353 6.487438 2.993824 6.219104 7.120490 2.869792 3.188506 6.121565 1.936947 6.406586 6.275471 2.711033 3.082629 3.848429 3.330730 4.699307 2.543152 1.514661 3.089531 4.260342 4.443942 4.960355 5.220969 6.032116 3.056363 6.108651 5.668844 5.740280 3.811540 4.739420 3.873658 2.735184 2.950195 3.256720 4.294836 4.635616 5.032788 4.162308 4.939465 3.871217 0.000000 5.061731 6.947653 2.106220 6.429916 7.333637 3.098787 3.503304 6.178998 2.309087 6.736864 6.579373 1.721928 2.162110 3.292811 2.999439 4.301064 3.041340 2.063866 3.396324 4.518941 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4.118408 5.213678 6.019252 6.251879 6.044327 4.499333 5.891780 5.148357 5.102075 3.990159 3.089051 5.055685 5.446865 4.692003 4.347151 4.387039 3.601538 5.274433 4.937731 5.293837 4.704060 5.591587 4.530928 3.491714 3.678190 2.543273 3.425643 3.873146 3.154235 5.664564 4.857494 6.111486 2.970092 2.120482 3.700211 1.775132 2.339052 2.176013 4.963048 4.455234 1.559027 5.180876 0.000000 6.268770 9.047417 2.425176 7.024720 7.623773 3.238426 3.693595 6.535181 3.642966 8.645593 8.071889 3.355392 3.951724 0.965639 1.559324 2.335396 5.453385 4.939933 5.893121 4.786055 4.100490 5.611647 3.301456 3.552096 4.990452 5.745192 4.830722 5.766916 7.183559 8.085037 7.143671 7.132195 7.107027 7.408745 6.899148 6.608591 7.550388 5.498093 6.049656 6.057932 4.576944 4.000964 7.134211 5.478056 5.870372 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8862,-1.5112,2.4379;-2.7441,-3.1645,-2.2531;2.019,2.094,1.3015;-3.7183,-.4253,-.8968;-4.6645,-.2594,-.9933;.8371,3.063,-1.8296;-.0364,2.6702,-1.9751;-3.5058,-.2461,.0546;1.4509,2.308,-1.8648;-2.8405,-3.0094,-1.3053;-3.2281,-2.1085,-1.2275;2.7036,1.3954,1.278;2.337,.6254,1.7589;.7983,3.4134,.8982;.8489,3.3851,-.0874;-.9096,3.0399,1.0777;.0526,-.2676,-1.6387;.9911,.1196,-1.4623;-.1478,-1.0429,-1.0013;-1.7974,1.5029,-1.48;-1.8165,1.9652,-.6109;-2.5713,.8998,-1.4477;-1.8349,2.7087,1.007;-2.4056,3.485,1.0632;-.6567,.4618,-1.5285;-2.9414,.2048,1.63;-2.5246,1.0773,1.489;-2.2178,-.3766,1.9368;2.2058,-2.7308,.3302;2.4151,-3.6376,.5889;1.2645,-2.7444,.054;3.7463,-1.6412,-1.7047;3.2615,-2.0966,-.982;4.6682,-1.6196,-1.4199;-.4753,-2.2884,-.1617;-.7169,-2.0455,.7617;-1.2931,-2.6559,-.5773;1.8042,-.9795,2.442;2.3124,-1.2298,3.2242;2.0426,-1.6347,1.7472;2.3835,.6992,-1.3224;2.5456,.928,-.3717;-1.1002,-2.2192,3.0583;2.9726,-.0662,-1.5216;.0633,-1.2955,2.5852;1.048,4.3112,1.1512; 0.2923181 0.2567025 0.2040455 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= 516 RedAO= T EigKep= 1.47D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67201892799 -1147.67201893 1 1.143712200496e+03 -5.634206854486e+03 1.871888725003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT13981.300S Tue Nov 5 18:37:47 2024 -19.17009 -19.13857 -19.13631 -19.13458 -19.13428 -19.13297 -19.13144 -19.13096 -19.13041 -19.12923 -19.12701 -19.12680 -19.12667 -19.11681 -19.11629 -1.07463 -1.03677 -1.03320 -1.02953 -1.02544 -1.02323 -1.02193 -1.01845 -1.01637 -1.01221 -1.00905 -1.00729 -1.00392 -0.99855 -0.99531 -0.57614 -0.57434 -0.55760 -0.55020 -0.54861 -0.54425 -0.54307 -0.54100 -0.53800 -0.53727 -0.53454 -0.53434 -0.53108 -0.52918 -0.52701 -0.52223 -0.45158 -0.43960 -0.43764 -0.42900 -0.42293 -0.42075 -0.41202 -0.40794 -0.40298 -0.40222 -0.39607 -0.39093 -0.38560 -0.38032 -0.37100 -0.34235 -0.33950 -0.33598 -0.33568 -0.33404 -0.33210 -0.33131 -0.32973 -0.32899 -0.32796 -0.32442 -0.32382 -0.31926 -0.31807 -0.00497 0.02157 0.02570 0.03661 0.05579 0.06188 0.06270 0.06759 0.07677 0.08554 0.09511 0.10309 0.10559 0.10951 0.11169 0.11561 0.12063 0.12744 0.13125 0.13551 0.14074 0.14936 0.15565 0.15937 0.16052 0.16170 0.16358 0.16966 0.17232 0.17612 0.17775 0.18061 0.18452 0.18719 0.19647 0.20058 0.20400 0.20665 0.21318 0.21770 0.22026 0.22156 0.22496 0.22911 0.23742 0.23859 0.24513 0.24624 0.24965 0.25225 0.25375 0.25767 0.26025 0.26328 0.26720 0.27150 0.27360 0.27800 0.28073 0.28263 0.28643 0.29149 0.29322 0.29795 0.30148 0.30249 0.30454 0.31175 0.31695 0.32034 0.32900 0.33924 0.34327 0.36300 0.37369 0.38278 0.38705 0.39785 0.41299 0.41866 0.42085 0.42892 0.45386 0.45684 0.46583 0.47035 0.47765 0.48174 0.49072 0.49693 0.51314 0.51558 0.52509 0.53059 0.53530 0.54527 0.54977 0.55448 0.56537 0.57704 0.58244 0.58882 0.59132 0.59600 0.60126 0.60139 0.60759 0.61699 0.62450 0.63536 0.64189 0.64749 0.65492 0.65613 0.65779 0.67326 0.68162 0.68829 0.70912 0.72019 0.72405 0.73871 0.92837 0.93965 0.94903 0.96042 0.96601 0.97864 0.98209 0.98849 0.99555 1.00026 1.00911 1.01258 1.01414 1.01829 1.02307 1.03110 1.03295 1.04018 1.04449 1.05100 1.05960 1.06160 1.06752 1.07240 1.07434 1.08105 1.08538 1.09026 1.09528 1.10411 1.10956 1.11547 1.11878 1.12590 1.13227 1.13444 1.14056 1.14795 1.15474 1.16390 1.16880 1.17123 1.18164 1.19607 1.21172 1.22138 1.23465 1.24716 1.26706 1.27152 1.28054 1.28501 1.28786 1.29798 1.30282 1.30538 1.31163 1.31762 1.32904 1.33168 1.34946 1.35163 1.36186 1.36596 1.37298 1.38100 1.39165 1.39409 1.40093 1.40587 1.41198 1.42333 1.42720 1.43607 1.44265 1.45237 1.45633 1.46880 1.47728 1.48709 1.49189 1.49759 1.51198 1.52035 1.53358 1.54805 1.54947 1.56550 1.57618 1.58369 1.59017 1.59342 1.59910 1.60763 1.61413 1.62290 1.63262 1.63970 1.64510 1.66755 1.67328 1.67836 1.68540 1.70556 1.71793 1.73250 1.74091 1.74886 1.75338 1.76272 1.77148 1.77787 1.79007 1.80823 1.80947 1.82900 1.84290 1.84524 1.87766 1.90359 1.93880 2.01497 2.01776 2.02471 2.02701 2.03407 2.03756 2.04202 2.04754 2.14281 2.16392 2.22352 2.22621 2.24664 2.26116 2.27259 2.28138 2.29241 2.30109 2.32740 2.33765 2.34161 2.37146 2.38746 2.39188 2.40422 2.42408 2.42708 2.43344 2.44395 2.45441 2.48768 2.51635 2.57356 2.58940 2.59559 2.60105 2.60762 2.61688 2.63237 2.63792 2.68947 2.69454 2.70497 2.70950 2.71901 2.73361 2.73944 2.74380 2.75054 2.76134 2.77090 2.77970 2.79130 2.79793 2.81253 2.82721 2.83185 2.84533 2.85475 2.87255 2.90386 2.92250 2.96015 3.06393 3.06904 3.07499 3.08187 3.08918 3.08972 3.09376 3.10014 3.10192 3.11058 3.11399 3.11696 3.12289 3.12745 3.13116 3.13594 3.15036 3.15473 3.16114 3.16652 3.17039 3.17330 3.18421 3.18972 3.19061 3.19972 3.20906 3.22925 3.28035 3.28635 3.29287 3.29586 3.29925 3.31293 3.31555 3.31946 3.32155 3.32443 3.33312 3.33685 3.34218 3.35405 3.36431 3.37581 3.57691 3.68340 3.69028 3.69942 3.70391 3.71373 3.72725 3.72996 3.73345 3.73566 3.74360 3.74632 3.75075 3.76877 3.77417 3.88047 3.89607 3.90094 3.91191 3.91464 3.91860 3.92118 3.93132 3.93233 3.94181 3.95027 3.95588 3.96406 3.99369 4.00333 4.01600 4.98896 5.00143 5.00973 5.01356 5.03334 5.03484 5.04026 5.04468 5.05623 5.08331 5.08752 5.09347 5.09608 5.10960 5.16948 5.36159 5.38766 5.39947 5.40112 5.41873 5.44210 5.44693 5.45392 5.46483 5.48175 5.48516 5.49937 5.51767 5.54027 5.64343 5.65326 5.65659 5.65927 5.66698 5.67007 5.67806 5.68087 5.68523 5.71160 5.72551 5.73451 5.73790 5.76342 5.80369 5.81003 49.86972 49.87190 49.88229 49.89936 49.90285 49.90856 49.91136 49.91432 49.92629 49.93198 49.93459 49.94637 49.96327 49.97048 49.99516 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 46 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 H -0.777989 0.309077 0.388129 -0.744955 0.341293 -0.703363 0.361885 0.406968 0.368309 -0.706232 0.395820 -0.786995 0.403649 -0.748920 0.422861 0.433318 -0.750007 0.531618 0.532444 -0.844615 0.432201 0.431204 -0.788759 0.339957 0.530753 -0.764851 0.386892 0.415377 -0.693780 0.341822 0.385937 -0.723784 0.400859 0.320988 -0.874404 0.438988 0.465054 -0.733939 0.342880 0.405759 -0.871162 0.424204 0.340302 0.450450 0.421896 0.342858 1.00000 -0.6231 -3.6189 5.4929 6.6073 -74.0445 -60.1434 -90.9029 -24.8596 20.4557 -2.4239 0.9857 14.8869 -15.8726 -24.8596 20.4557 -2.4239 -16.3274 42.5110 75.5901 22.5892 -37.8120 -25.4115 -7.3318 -70.4832 91.4416 -34.2453 -2345.7815 -1903.5620 -1282.9112 -371.4034 183.9596 -301.8601 181.0213 217.2042 -79.3495 -836.4739 -765.6827 -577.1158 -37.7010 77.7602 43.1898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF353 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6720189 RMSD=1.919e-09 Dipole=-1.122552,1.5821837,1.7303118 Quadrupole=8.1879803,12.3349327,-20.522913,-14.786464,3.8551236,-12.3935855 PG=C01 [X(H31O15)] 0 -0.8141307307 1.6748545536 2.3529177524 0 3.7725942427 2.8983567543 -0.0254237611 0 -2.5257089582 -1.9232614482 -0.2649273183 0 3.4186891806 0.247722216 1.7467472123 0 4.182374735 0.04740533 2.3024678022 0 0.3392563426 -3.1701440574 -1.806539255 0 1.121422668 -2.8154993415 -1.3582107554 0 2.6237250761 0.1503348174 2.3307580157 0 -0.0446162945 -2.4028138625 -2.2668703611 0 3.214462081 2.8158316906 0.7577897189 0 3.3893364068 1.9130010825 1.1074540202 0 -2.9747953673 -1.209278982 -0.7606501417 0 -2.9561291108 -0.4145703593 -0.1889724754 0 -1.439614976 -3.3051280009 0.2868558697 0 -0.8316805545 -3.3532576363 -0.4896059156 0 -0.2426350038 -2.9681668356 1.528795199 0 1.0507464858 0.1410696466 -1.2825168846 0 0.1999758102 -0.203746733 -1.7505712074 0 0.8422931351 0.9581002366 -0.7024494566 0 2.2106102328 -1.6641525466 0.1240367501 0 1.6230482923 -2.056793533 0.8096584522 0 2.816878087 -1.0830450314 0.6322668678 0 0.5250178349 -2.6705627142 2.069930045 0 0.8611187369 -3.4561834216 2.5186120708 0 1.459486071 -0.5975776626 -0.7040611135 0 1.135965795 -0.1583245383 3.1643288551 0 0.849809946 -1.0267508476 2.8197294586 0 0.4330578552 0.4661347039 2.8963304672 0 -1.6766739206 2.8131522448 -1.3145458017 0 -1.9366081675 3.7432132894 -1.2940737071 0 -0.7859988799 2.7777190385 -0.9047439508 0 -1.5878153663 1.6114345893 -3.8143917561 0 -1.6613537495 2.1082031802 -2.9702982322 0 -2.4701255407 1.6389697064 -4.2046434493 0 0.6321995344 2.2559514899 0.0942768785 0 0.1929709912 2.0797889458 0.9580033833 0 1.546868657 2.5657487839 0.3036961992 0 -2.8829050079 1.2230791363 0.6102154049 0 -3.7584794825 1.5489192388 0.855109127 0 -2.5602960879 1.8281039817 -0.0961114221 0 -0.9831306695 -0.7299988523 -2.5363935838 0 -1.743373238 -0.8782555853 -1.9178269214 0 -1.0061253934 2.4230266373 2.9318058797 0 -1.2405462282 0.0340015856 -3.1044277742 0 -1.6415840254 1.4989837138 1.8488003152 0 -1.8591786575 -4.1725811384 0.3497086331 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8141,1.6749,2.3529;3.7726,2.8984,-.0254;-2.5257,-1.9233,-.2649;3.4187,.2477,1.7467;4.1824,.0474,2.3025;.3393,-3.1701,-1.8065;1.1214,-2.8155,-1.3582;2.6237,.1503,2.3308;-.0446,-2.4028,-2.2669;3.2145,2.8158,.7578;3.3893,1.913,1.1075;-2.9748,-1.2093,-.7607;-2.9561,-.4146,-.189;-1.4396,-3.3051,.2869;-.8317,-3.3533,-.4896;-.2426,-2.9682,1.5288;1.0507,.1411,-1.2825;.2,-.2037,-1.7506;.8423,.9581,-.7024;2.2106,-1.6642,.124;1.623,-2.0568,.8097;2.8169,-1.083,.6323;.525,-2.6706,2.0699;.8611,-3.4562,2.5186;1.4595,-.5976,-.7041;1.136,-.1583,3.1643;.8498,-1.0268,2.8197;.4331,.4661,2.8963;-1.6767,2.8132,-1.3145;-1.9366,3.7432,-1.2941;-.786,2.7777,-.9047;-1.5878,1.6114,-3.8144;-1.6614,2.1082,-2.9703;-2.4701,1.639,-4.2046;.6322,2.256,.0943;.193,2.0798,.958;1.5469,2.5657,.3037;-2.8829,1.2231,.6102;-3.7585,1.5489,.8551;-2.5603,1.8281,-.0961;-.9831,-.73,-2.5364;-1.7434,-.8783,-1.9178;-1.0061,2.423,2.9318;-1.2405,.034,-3.1044;-1.6416,1.499,1.8488;-1.8592,-4.1726,.3497; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF353/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 14H2OH3O CONF353 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1470.9672961235 46 46 46 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) -0.0495263509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.309568 0.000000 4.767500 7.935615 0.000000 4.507872 3.208068 6.640472 0.000000 5.255112 3.703366 7.448049 0.965488 0.000000 6.488867 7.196310 3.484151 5.812965 6.481213 0.000000 6.138576 6.438415 3.910617 4.929658 5.564730 0.968791 0.000000 3.760785 3.797778 6.128136 0.991222 1.562301 5.775951 4.966042 0.000000 6.209829 6.906344 3.223906 5.926968 6.689535 0.973683 1.534802 5.897186 0.000000 4.480605 0.965270 7.513622 2.759517 3.314675 7.118602 6.369471 3.150884 6.855977 0.000000 4.390561 1.549588 7.182486 1.784015 2.353171 6.605506 5.794968 2.278075 6.465629 0.983844 0.000000 4.762458 7.933505 0.978361 7.020437 7.885875 3.990215 4.440273 6.538256 3.504165 7.537512 7.330799 0.000000 3.926202 7.501863 1.570726 6.695069 7.574888 4.590128 4.874219 6.148409 4.092393 7.029086 6.882096 0.979145 0.000000 5.427713 8.108506 1.842178 6.193315 6.849010 2.750438 3.083001 5.712135 3.046590 7.703789 7.156886 2.801184 3.298720 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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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8862,-1.5112,2.4379;-2.7441,-3.1645,-2.2531;2.019,2.094,1.3015;-3.7183,-.4253,-.8968;-4.6645,-.2594,-.9933;.8371,3.063,-1.8296;-.0364,2.6702,-1.9751;-3.5058,-.2461,.0546;1.4509,2.308,-1.8648;-2.8405,-3.0094,-1.3053;-3.2281,-2.1085,-1.2275;2.7036,1.3954,1.278;2.337,.6254,1.7589;.7983,3.4134,.8982;.8489,3.3851,-.0874;-.9096,3.0399,1.0777;.0526,-.2676,-1.6387;.9911,.1196,-1.4623;-.1478,-1.0429,-1.0013;-1.7974,1.5029,-1.48;-1.8165,1.9652,-.6109;-2.5713,.8998,-1.4477;-1.8349,2.7087,1.007;-2.4056,3.485,1.0632;-.6567,.4618,-1.5285;-2.9414,.2048,1.63;-2.5246,1.0773,1.489;-2.2178,-.3766,1.9368;2.2058,-2.7308,.3302;2.4151,-3.6376,.5889;1.2645,-2.7444,.054;3.7463,-1.6412,-1.7047;3.2615,-2.0966,-.982;4.6682,-1.6196,-1.4199;-.4753,-2.2884,-.1617;-.7169,-2.0455,.7617;-1.2931,-2.6559,-.5773;1.8042,-.9795,2.442;2.3124,-1.2298,3.2242;2.0426,-1.6347,1.7472;2.3835,.6992,-1.3224;2.5456,.928,-.3717;-1.1002,-2.2192,3.0583;2.9726,-.0662,-1.5216;.0633,-1.2955,2.5852;1.048,4.3112,1.1512; 0.2923181 0.2567025 0.2040455 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= 864 RedAO= T EigKep= 7.61D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 943 943 943 943 943 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68411611687 -1147.71230338682 -0.028187269951 -1147.71240720254 -0.000103815718 -1147.71242601916 -0.000018816622 -1147.71243568215 -0.000009662986 -1147.71243576287 -0.000000080723 -1147.71243579492 -0.000000032054 -1147.71243579523 -0.000000000304 -1147.71243579534 -0.000000000118 -1147.71243580 9 1.143613109878e+03 -5.634466386116e+03 1.872206930384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4452.400S Tue Nov 5 18:47:07 2024 -19.16968 -19.13836 -19.13604 -19.13437 -19.13394 -19.13273 -19.13109 -19.13070 -19.13034 -19.12900 -19.12689 -19.12664 -19.12629 -19.11685 -19.11627 -1.07373 -1.03597 -1.03231 -1.02863 -1.02460 -1.02232 -1.02103 -1.01753 -1.01538 -1.01127 -1.00809 -1.00629 -1.00297 -0.99765 -0.99432 -0.57517 -0.57330 -0.55667 -0.54920 -0.54755 -0.54334 -0.54202 -0.54003 -0.53706 -0.53624 -0.53356 -0.53331 -0.53010 -0.52820 -0.52606 -0.52120 -0.45153 -0.43962 -0.43762 -0.42908 -0.42302 -0.42073 -0.41208 -0.40796 -0.40308 -0.40246 -0.39629 -0.39108 -0.38572 -0.38057 -0.37120 -0.34256 -0.33975 -0.33624 -0.33593 -0.33417 -0.33226 -0.33144 -0.32997 -0.32918 -0.32813 -0.32469 -0.32406 -0.31955 -0.31840 -0.00583 0.02014 0.02450 0.03513 0.05422 0.06039 0.06117 0.06609 0.07528 0.08405 0.09378 0.10167 0.10411 0.10809 0.11016 0.11441 0.11978 0.12663 0.12976 0.13422 0.13949 0.14765 0.15378 0.15756 0.15840 0.15947 0.16178 0.16780 0.16967 0.17401 0.17580 0.17808 0.18236 0.18545 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1.58864 1.59574 1.60695 1.60791 1.61399 1.62581 1.63752 1.64193 1.65069 1.65786 1.66888 1.67277 1.68168 1.70236 1.70792 1.70904 1.71449 1.72564 1.73605 1.74240 1.74569 1.75653 1.76940 1.78534 1.80143 1.80868 1.82181 1.84029 1.84550 1.86008 1.87720 1.90921 1.91532 1.92795 1.94370 1.96313 1.97609 1.99675 2.02079 2.03539 2.05113 2.08289 2.09166 2.12577 2.14077 2.14876 2.17986 2.18454 2.18988 2.19775 2.22330 2.23347 2.23941 2.25906 2.27689 2.28789 2.29412 2.31688 2.33026 2.34612 2.35342 2.35887 2.36583 2.38724 2.42744 2.44045 2.70948 2.72035 2.73276 2.75281 2.76268 2.76646 2.77793 2.78690 2.79574 2.80529 2.81161 2.82512 2.82803 2.83356 2.83773 2.84920 2.85272 2.87435 2.87770 2.90041 2.90378 2.91558 2.94346 2.96056 2.97650 2.99745 3.00869 3.02065 3.04469 3.06142 3.09489 3.12743 3.13441 3.14125 3.15320 3.16652 3.17410 3.17914 3.18904 3.19521 3.19625 3.20731 3.22756 3.23311 3.24000 3.25423 3.26516 3.27173 3.27607 3.29357 3.29749 3.31521 3.32352 3.32471 3.33191 3.33791 3.34379 3.34546 3.35239 3.36008 3.36547 3.36951 3.37488 3.38350 3.38878 3.40117 3.41052 3.41611 3.42196 3.42674 3.43432 3.43821 3.44243 3.44963 3.45302 3.46024 3.46382 3.47020 3.47667 3.48552 3.48825 3.49592 3.50562 3.51443 3.52469 3.52626 3.52837 3.53535 3.54966 3.55150 3.55672 3.57472 3.57949 3.58427 3.59359 3.59461 3.60222 3.61237 3.62352 3.62909 3.63870 3.64304 3.66379 3.68490 3.70118 3.71115 3.76919 3.78244 3.79465 3.80674 3.82346 3.83878 3.84966 3.85796 3.88109 3.90155 3.96054 3.96790 3.98385 3.99743 4.00202 4.01624 4.02954 4.03391 4.04375 4.05678 4.06307 4.07261 4.08349 4.09753 4.10893 4.11974 4.13887 4.14610 4.15513 4.16441 4.17459 4.18355 4.18644 4.19523 4.19873 4.21034 4.21760 4.22460 4.23303 4.23554 4.24607 4.25852 4.26386 4.28615 4.28757 4.30823 4.33128 4.33780 4.34777 4.35156 4.35391 4.35667 4.37655 4.38158 4.40238 4.40369 4.41676 4.42502 4.44195 4.45668 4.49118 4.53871 4.62771 4.63067 4.63400 4.64735 4.64921 4.65578 4.65762 4.66427 4.69133 4.72668 4.74880 4.75523 4.75877 4.77873 4.79152 4.83589 4.84761 4.85272 4.85529 4.86845 4.87341 4.88133 4.88814 4.89486 4.89644 4.91001 4.91805 4.93314 4.94660 4.95835 4.98751 5.02804 5.03815 5.04479 5.06896 5.07605 5.09720 5.10880 5.11249 5.11992 5.13414 5.15234 5.15922 5.17065 5.17244 5.18784 5.19214 5.19632 5.20933 5.21456 5.22389 5.23575 5.24633 5.24833 5.25993 5.26302 5.27568 5.27741 5.28324 5.28838 5.29536 5.29983 5.30694 5.31590 5.31868 5.32197 5.33079 5.33495 5.33969 5.34730 5.35563 5.35900 5.36457 5.37070 5.37730 5.38085 5.38441 5.39020 5.39465 5.40134 5.41154 5.41514 5.42452 5.42641 5.43049 5.43659 5.44261 5.44888 5.45961 5.46172 5.46787 5.47357 5.47839 5.48813 5.51112 5.52222 5.52620 5.53392 5.54721 5.55612 5.56315 5.57068 5.57123 5.57623 5.58114 5.58352 5.58670 5.58730 5.59162 5.59530 5.59740 5.59869 5.60655 5.61226 5.61879 5.62513 5.63207 5.63546 5.64297 5.65900 5.67458 5.69092 5.69312 5.70588 5.72129 5.72457 5.72769 5.73044 5.73357 5.73893 5.75861 5.75966 5.76295 5.77327 5.77380 5.78554 5.83909 5.85203 5.86878 5.88016 5.90069 5.90816 5.91661 5.93894 5.94633 5.96169 5.97445 5.99882 6.00500 6.01579 6.75289 6.78100 6.94262 6.94548 6.95304 6.95611 6.95866 6.97719 6.98222 6.98280 6.99437 6.99663 7.00152 7.00626 7.01620 7.02077 7.02587 7.02904 7.03848 7.04114 7.05014 7.06050 7.08090 7.09513 7.09969 7.10130 7.11521 7.12080 7.14989 7.16389 7.18719 14.36636 14.36983 14.37093 14.37227 14.38300 14.38481 14.38554 14.38859 14.39343 14.39472 14.39667 14.39871 14.40135 14.40410 14.40669 14.41065 14.41541 14.41703 14.42128 14.42561 14.43348 14.43916 14.44199 14.44725 14.45144 14.45809 14.45978 14.46615 14.46989 14.47147 14.47582 14.47841 14.48441 14.48671 14.48778 14.49413 14.50174 14.50693 14.52059 14.52853 14.53426 14.54311 14.55157 14.55841 14.57005 14.67120 14.67353 14.68197 14.68544 14.68750 14.68851 14.69172 14.69388 14.69587 14.69809 14.70422 14.70679 14.70855 14.72368 14.85429 14.87469 15.04863 15.04928 15.05094 15.05372 15.06206 15.06450 15.06687 15.06875 15.07157 15.07556 15.07963 15.08251 15.08530 15.12084 50.00421 50.00844 50.01082 50.01818 50.02006 50.03697 50.04418 50.05064 50.05621 50.05735 50.06794 50.08546 50.09321 50.10427 50.11723 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 46 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 H -0.808682 0.283534 0.450192 -0.789106 0.297887 -0.704216 0.339271 0.494849 0.352618 -0.775248 0.480757 -0.928964 0.471288 -0.801969 0.504612 0.486602 -1.043687 0.689840 0.685672 -0.942062 0.505858 0.434117 -0.798472 0.286685 0.696776 -0.873398 0.437383 0.454847 -0.723842 0.300691 0.419759 -0.790170 0.487264 0.293151 -0.966200 0.506055 0.493487 -0.789033 0.302357 0.485730 -0.962746 0.503900 0.289161 0.471027 0.489805 0.302621 1.00000 -0.5781 -3.5115 5.2496 6.3422 -73.1123 -59.4865 -89.7980 -23.8844 19.6684 -2.4443 1.0199 14.6458 -15.6657 -23.8844 19.6684 -2.4443 -16.0184 42.4977 72.6359 21.6560 -36.5925 -24.8786 -6.3130 -68.7691 88.5988 -33.0966 -2333.5715 -1888.3214 -1276.0358 -360.3948 175.2787 -286.7629 175.0498 209.9153 -78.7133 -830.3271 -755.4853 -572.3294 -37.0902 75.2622 41.5164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF353 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7124358 RMSD=3.266e-09 Dipole=-1.0764909,1.5330409,1.6483409 Quadrupole=7.7697738,12.1158447,-19.8856185,-14.2291623,3.8874751,-11.8733087 PG=C01 [X(H31O15)] 0 -0.8141307307 1.6748545536 2.3529177524 0 3.7725942427 2.8983567543 -0.0254237611 0 -2.5257089582 -1.9232614482 -0.2649273183 0 3.4186891806 0.247722216 1.7467472123 0 4.182374735 0.04740533 2.3024678022 0 0.3392563426 -3.1701440574 -1.806539255 0 1.121422668 -2.8154993415 -1.3582107554 0 2.6237250761 0.1503348174 2.3307580157 0 -0.0446162945 -2.4028138625 -2.2668703611 0 3.214462081 2.8158316906 0.7577897189 0 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