Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF255 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4964,-.0581,-.6906;-.9089,3.3972,-1.3321;-3.7635,.8274,2.7009;2.7296,1.9131,.1905;2.2868,1.8004,-.6795;1.4538,-1.5176,-3.3627;1.9339,-1.8536,-2.5729;2.0065,2.209,.7781;1.4275,-.5622,-3.2328;-.4139,3.6852,-2.1106;-1.0199,3.532,-2.8415;-2.9802,.6459,2.1728;-3.1417,-.2282,1.7423;-1.6576,2.1897,.2235;-2.2664,1.8438,.9018;-1.313,1.3732,-.2004;-3.4259,-1.7374,.9896;-3.8865,-2.2679,1.6467;-2.6162,-2.2539,.7829;2.5774,-2.5442,-1.0957;2.7961,-1.8425,-.4501;1.7896,-2.9601,-.7308;.4653,-1.2791,1.5668;1.4129,-1.0719,1.4212;.1455,-.6665,2.2699;-1.1705,-3.2211,.3931;-1.0862,-3.0047,-.5478;-.527,-2.6334,.8303;1.2948,1.4359,-2.0957;.7661,2.2482,-2.2143;.6883,.8463,-1.5961;-.9801,-2.1876,-2.3633;-.1277,-1.9928,-2.8191;-1.6722,-2.0244,-3.0113;.5398,2.6172,1.7697;.5166,3.5179,2.1082;-.2508,2.5377,1.1841;3.0111,-.6352,.8479;3.7369,-.7234,1.4734;2.953,.3319,.617;-.4836,.5157,3.373;-.0728,1.2944,2.9554;-.1454,-.4912,.1205;-1.4069,.5475,3.0515;-.8021,-.7848,-1.2721; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372133/Gau-186536.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372133/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF255/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF255 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 10 10 12 12 12 13 14 14 14 17 17 19 20 20 21 23 23 23 23 24 25 26 26 29 29 32 32 32 35 35 35 38 38 41 41 16 31 43 45 10 12 5 8 40 29 7 9 33 20 35 11 30 13 15 44 17 15 16 37 18 19 26 21 22 38 24 25 28 43 38 41 27 28 30 31 33 34 45 36 37 42 39 40 42 44 1.7192 1.7439 0.9842 0.9797 0.9664 0.962 0.9828 0.9776 1.6529 1.767 0.9834 0.9646 1.7385 1.7531 1.8169 0.9617 1.8623 0.9877 1.8867 1.8047 1.7102 0.9748 0.9824 1.7387 0.962 0.9824 1.7826 0.9782 0.9627 1.7857 0.9808 0.9858 1.8335 1.7566 1.7532 1.735 0.9691 0.975 0.9764 0.9824 0.9861 0.962 1.7861 0.9626 0.987 1.879 0.9622 0.9959 0.9744 0.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 31 31 43 5 5 8 7 7 9 2 2 11 3 3 3 13 13 15 15 15 16 12 13 13 18 7 7 21 24 24 24 25 25 28 19 19 27 5 5 30 33 33 34 8 8 8 36 36 37 21 21 21 24 24 39 25 25 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 31 43 45 43 45 45 8 40 40 9 33 33 11 30 30 13 15 44 15 44 44 16 37 37 14 18 19 19 21 22 22 25 28 43 28 43 43 27 28 28 30 31 31 34 45 45 36 37 42 37 42 42 24 39 40 39 40 40 42 44 44 92.2345 107.5087 129.689 114.4488 106.7651 105.8977 103.4988 100.3489 103.5609 104.0907 95.7164 101.7586 104.0018 98.0143 103.5333 105.8425 123.9279 116.9262 109.2742 107.8543 91.8815 102.9658 101.07 96.9406 158.4753 105.4031 114.8109 104.3762 110.8297 100.908 104.0426 106.7403 128.2644 96.8294 124.7458 101.2863 79.1839 99.3028 96.3212 104.0826 103.2815 93.6014 103.1151 106.0854 92.356 110.4908 114.9382 107.7375 116.7072 105.3527 115.4002 93.2428 87.6795 120.0939 118.7494 116.8818 105.3368 106.4837 96.842 98.9404 103.3586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 4 12 1 17 20 23 23 23 10 1 6 14 4 35 1 12 1 4 6 4 12 1 17 20 23 23 23 10 1 6 14 4 35 1 12 1 5 7 8 13 16 19 21 24 25 28 30 31 33 37 40 42 43 44 45 5 7 8 13 16 19 21 24 25 28 30 31 33 37 40 42 43 44 45 29 20 35 17 14 26 38 38 41 26 29 29 32 35 38 41 23 41 32 29 20 35 17 14 26 38 38 41 26 29 29 32 35 38 41 23 41 32 3 1 1 1 4 1 1 2 2 3 3 2 1 5 1 1 3 1 9 3 1 1 1 4 1 1 2 2 3 3 2 1 5 1 1 3 1 9 -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 -2 171.4429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5769 173.2901 179.9378 171.8976 180.9187 176.1458 172.105 174.1382 171.1226 168.2156 174.0953 170.8624 180.1622 175.2773 166.4217 179.759 170.3736 170.2387 184.2424 173.4512 179.9073 180.3147 187.7475 180.9709 173.5834 187.5947 178.6125 173.864 182.203 180.1946 184.0984 187.5393 180.0897 183.3566 179.3389 177.0505 172.0707 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 31 31 43 43 45 45 16 16 16 31 31 31 45 45 45 16 16 43 43 45 45 16 16 31 31 43 43 8 8 40 40 5 5 5 40 40 40 5 5 5 8 8 8 9 9 33 33 7 7 9 9 2 2 11 11 3 3 15 15 44 44 3 13 44 3 3 13 13 15 15 16 37 15 15 15 16 16 16 13 13 18 18 7 7 7 22 22 22 24 24 25 25 43 43 25 25 25 28 28 28 43 43 43 24 24 28 28 43 43 8 8 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 20 20 20 20 32 32 32 32 29 29 29 29 17 17 17 17 17 17 15 15 15 41 41 41 41 41 41 15 15 35 35 35 35 35 35 26 26 26 26 38 38 38 38 38 38 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 41 41 41 15 37 15 37 15 37 24 25 28 24 25 28 24 25 28 5 30 5 30 5 30 33 34 33 34 33 34 30 31 30 31 36 37 42 36 37 42 21 24 39 21 24 39 21 22 21 22 34 45 34 45 5 31 5 31 18 19 18 19 18 19 14 14 14 25 42 25 42 25 42 12 12 8 36 42 8 36 42 27 28 27 28 24 39 40 24 39 40 19 27 19 27 19 27 21 39 40 21 39 40 21 39 40 42 44 42 44 42 44 25 44 25 44 25 44 -169.8602 -68.4649 -54.0191 47.3762 74.5731 175.9684 -107.7412 0.97 124.5491 -6.6584 102.0527 -134.3681 110.6486 -140.6402 -17.0611 82.294 -21.8772 -27.2756 -131.4467 -145.5085 110.3204 125.6466 18.6367 19.0605 -87.9494 -99.7419 153.2481 49.6861 -53.882 154.7479 51.1797 -111.9478 5.0027 106.6727 145.1575 -97.892 3.7781 15.1975 -78.9095 156.2114 121.3652 27.2583 -97.6209 0.7083 109.3926 -101.7166 6.9677 -174.9171 74.4163 80.1625 -30.504 -71.6606 23.1525 -177.2845 -82.4714 -37.7024 -152.0485 -173.1436 72.5103 88.2602 -26.0859 178.3645 -55.9188 53.7429 148.133 -114.1504 27.4223 125.139 -82.4267 15.29 28.9357 -70.9335 143.3884 -91.131 25.5302 39.2674 164.7481 -78.5908 -99.46 6.0616 145.4869 -108.9915 94.4377 -147.0364 -10.4579 -11.4484 107.0774 -116.3441 -156.5333 -56.9646 25.456 125.0247 -69.2677 30.301 -172.3076 65.1827 -53.8208 6.5707 -115.9389 125.0575 -70.2391 167.2512 48.2477 45.3506 149.6532 -136.1784 -31.8758 -54.2146 50.088 -27.5102 -126.6414 -170.9422 89.9266 81.864 -17.2671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1464.6702360314 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.97D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00158 0.00244 0.00264 0.00278 0.00318 0.00343 0.00387 0.00434 0.00480 0.00498 0.00566 0.00583 0.00684 0.00709 0.00816 0.00929 0.01024 0.01129 0.01234 0.01403 0.01520 0.01667 0.01831 0.02008 0.02183 0.02242 0.02602 0.02635 0.02804 0.02866 0.03145 0.03205 0.03357 0.03514 0.03628 0.03678 0.03803 0.03969 0.04107 0.04172 0.04338 0.04499 0.04505 0.04612 0.04805 0.04916 0.04920 0.05008 0.05172 0.05272 0.05336 0.05465 0.05501 0.05633 0.05646 0.05774 0.05796 0.05872 0.05961 0.06033 0.06115 0.06168 0.06294 0.06395 0.06414 0.06564 0.06608 0.06655 0.06783 0.06820 0.06871 0.06928 0.07107 0.07218 0.07321 0.07419 0.07598 0.07628 0.07763 0.07877 0.08020 0.08132 0.08552 0.08760 0.08841 0.09312 0.09538 0.10036 0.10511 0.10850 0.11776 0.12046 0.13215 0.13983 0.16134 0.20172 0.26313 0.38597 0.41968 0.43513 0.45271 0.46212 0.46961 0.47486 0.48130 0.48594 0.48825 0.49208 0.49905 0.50214 0.50416 0.50814 0.51015 0.51690 0.51978 0.52656 0.52965 0.53341 0.54536 0.54879 0.54998 0.55048 0.55071 0.55118 0.55143 0.55786 0.60968 0.85100 -2.86563137e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 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1.85299 1.85358 1.81347 1.77335 1.83675 1.81940 1.57639 1.82932 1.83163 1.71554 1.95942 1.84882 2.20642 2.06061 1.89617 1.87040 1.55076 1.79709 1.78684 1.70986 2.70877 1.91267 2.06125 1.83404 1.92242 1.78816 1.82327 1.85894 2.20600 1.70759 2.21714 1.70658 1.30319 1.71258 1.68544 1.83224 1.77634 1.60050 1.80118 1.85892 1.58727 1.99426 2.01996 1.85134 2.02366 1.84563 2.04277 1.60514 1.41536 2.12783 2.03697 2.13955 1.84090 1.86493 1.72136 1.75473 1.81351 2.96782 3.04398 3.03470 3.10909 3.01970 3.09994 3.08382 2.99546 3.02675 2.98258 2.88538 3.09343 2.92315 3.11873 3.02535 2.92909 3.11961 3.01488 2.94979 3.20087 2.98588 3.13669 3.15308 3.23218 3.17567 3.09293 3.29965 3.11632 3.06940 3.24316 3.18540 3.29688 3.31864 3.13212 3.21397 3.15332 3.11157 2.99487 -3.02822 -1.22420 -0.99011 0.81391 1.33438 3.13840 -1.83009 0.05312 2.26044 -0.12479 1.75843 -2.31743 1.94189 -2.45808 -0.25075 1.45409 -0.33865 -0.48420 -2.27694 -2.55038 1.94007 1.97072 0.10076 0.24691 -1.62305 -1.85361 2.55961 0.85425 -0.94501 2.72251 0.92325 -1.97252 0.06641 1.79618 2.47999 -1.76427 -0.03450 0.11133 -1.38216 2.58959 1.98200 0.48851 -1.82293 -0.21001 1.70287 -2.01778 -0.10490 -2.99358 1.30554 1.47961 -0.50446 -1.39352 0.21648 2.99952 -1.67367 -0.44676 -2.55098 -2.86056 1.31839 1.77783 -0.32640 -3.10405 -0.87864 1.00186 2.48988 -2.04267 0.38948 2.14011 -1.50420 0.24643 0.40571 -1.36252 2.54553 -1.53500 0.52089 0.72511 2.92775 -1.29954 -1.77340 0.07764 2.34801 -2.08413 1.83818 -2.31167 0.05472 -0.05066 2.08267 -1.83412 -2.67446 -0.95556 0.34671 2.06560 -1.17687 0.54203 -2.87586 1.29209 -0.87012 0.09912 -2.01612 2.10485 -1.15832 3.00962 0.84741 0.73218 2.57168 -2.28335 -0.44385 -1.00060 0.83891 -0.37816 -2.14520 -2.92578 1.59036 1.48727 -0.27977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.001672 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.421373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 10 10 12 12 12 13 14 14 14 17 17 19 20 20 21 23 23 23 23 24 25 26 26 29 29 32 32 32 35 35 35 38 38 41 41 16 31 43 45 10 12 5 8 40 29 7 9 33 20 35 11 30 13 15 44 17 15 16 37 18 19 26 21 22 38 24 25 28 43 38 41 27 28 30 31 33 34 45 36 37 42 39 40 42 44 1.7218 1.7397 0.9835 0.9783 0.9757 0.965 0.9818 0.9805 1.716 1.8235 0.983 0.9731 1.8105 1.8065 1.8196 0.9651 1.8795 0.986 1.8937 1.8237 1.7693 0.9768 0.9852 1.7722 0.9651 0.9841 1.8151 0.9809 0.9663 1.7957 0.9801 0.9851 1.8396 1.787 1.7974 1.781 0.9744 0.9776 0.9789 0.9857 0.9847 0.965 1.8335 0.9655 0.9874 1.8671 0.9647 0.9917 0.9778 0.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 31 31 43 5 5 8 7 7 9 2 2 11 3 3 3 13 13 15 15 15 16 12 13 13 18 7 7 21 24 24 24 25 25 28 19 19 27 5 5 30 33 33 34 8 8 8 36 36 37 21 21 21 24 24 39 25 25 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 31 43 45 43 45 45 8 40 40 9 33 33 11 30 30 13 15 44 15 44 44 16 37 37 14 18 19 19 21 22 22 25 28 43 28 43 43 27 28 28 30 31 31 34 45 45 36 37 42 37 42 42 24 39 40 39 40 40 42 44 44 88.2437 109.8197 129.5855 116.1936 106.1812 106.1978 103.9076 101.6037 105.2416 104.2424 90.2992 104.8144 104.9412 98.2921 112.2355 105.9368 126.3814 118.1185 108.6125 107.1687 88.8575 102.9622 102.3545 97.9647 155.2379 109.5942 118.0934 105.0844 110.159 102.5049 104.4625 106.505 126.4174 97.8153 127.0134 97.7797 74.6758 98.1108 96.5686 104.9772 101.7559 91.7048 103.1985 106.5028 90.9449 114.2408 115.7092 106.0593 115.9458 105.7418 117.0768 91.9815 81.1041 121.9306 116.7216 122.5292 105.4809 106.8606 98.631 100.5535 103.9081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 4 12 1 17 20 23 23 23 10 1 6 14 4 35 1 12 1 4 6 4 12 1 17 20 23 23 23 10 1 6 14 4 35 1 12 5 7 8 13 16 19 21 24 25 28 30 31 33 37 40 42 43 44 45 5 7 8 13 16 19 21 24 25 28 30 31 33 37 40 42 43 44 29 20 35 17 14 26 38 38 41 26 29 29 32 35 38 41 23 41 32 29 20 35 17 14 26 38 38 41 26 29 29 32 35 38 41 23 41 3 1 1 1 4 1 1 2 2 3 3 2 1 5 1 1 3 1 9 3 1 1 1 4 1 1 2 2 3 3 2 1 5 1 1 3 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 -2 170.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4221 173.8741 178.1247 173.0075 177.6056 176.6767 171.6645 173.4267 170.8868 165.3192 177.2441 167.4851 178.7072 173.317 167.8188 178.7512 172.7085 169.0058 183.397 171.1085 179.7093 180.6679 185.1896 181.9756 177.1982 189.0647 178.5766 175.8813 185.8297 182.4986 188.8833 190.1378 179.4627 184.1538 180.6494 178.2844 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 31 31 43 43 45 45 16 16 16 31 31 31 45 45 45 16 16 43 43 45 45 16 16 31 31 43 43 8 8 40 40 5 5 5 40 40 40 5 5 5 8 8 8 9 9 33 33 7 7 9 9 2 2 11 11 3 3 15 15 44 44 3 13 44 3 3 13 13 15 15 16 37 15 15 15 16 16 16 13 13 18 18 7 7 7 22 22 22 24 24 25 25 43 43 25 25 25 28 28 28 43 43 43 24 24 28 28 43 43 8 8 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 20 20 20 20 32 32 32 32 29 29 29 29 17 17 17 17 17 17 15 15 15 41 41 41 41 41 41 15 15 35 35 35 35 35 35 26 26 26 26 38 38 38 38 38 38 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 41 41 15 37 15 37 15 37 24 25 28 24 25 28 24 25 28 5 30 5 30 5 30 33 34 33 34 33 34 30 31 30 31 36 37 42 36 37 42 21 24 39 21 24 39 21 22 21 22 34 45 34 45 5 31 5 31 18 19 18 19 18 19 14 14 14 25 42 25 42 25 42 12 12 8 36 42 8 36 42 27 28 27 28 24 39 40 24 39 40 19 27 19 27 19 27 21 39 40 21 39 40 21 39 40 42 44 42 44 42 44 25 44 25 44 25 -173.4766 -70.1407 -56.7018 46.6341 76.4465 179.7824 -104.8507 3.0423 129.4911 -7.1247 100.7683 -132.7829 111.2903 -140.8167 -14.3679 83.3027 -19.3912 -27.7374 -130.4313 -146.123 111.1831 112.9557 5.8241 14.1486 -92.9831 -106.2026 146.6657 48.9522 -54.1374 156.0007 52.9111 -112.9919 3.8009 102.9172 142.1188 -101.0884 -1.9721 6.3895 -79.1901 148.4397 113.572 27.9924 -104.3778 -12.0308 97.5971 -115.6113 -5.9834 -171.5325 74.8134 84.7672 -28.887 -79.8354 12.4115 171.8785 -95.8746 -25.6227 -146.1925 -163.8521 75.5781 101.914 -18.6558 -177.7756 -50.3306 57.4169 142.7036 -116.9893 22.3093 122.6165 -86.1588 14.1484 23.2311 -78.0703 145.8422 -87.9976 29.8368 41.5465 167.7067 -74.4589 -101.661 4.3909 134.462 -119.4862 105.285 -132.5481 3.0939 -2.9934 119.1735 -105.1845 -153.2059 -54.7335 19.8828 118.3552 -67.4287 31.0437 -164.788 74.0077 -49.8565 5.6705 -115.5338 120.602 -66.3814 172.4143 48.5501 41.9393 147.3411 -130.8314 -25.4295 -57.3179 48.0839 -21.6888 -122.9482 -167.663 91.0776 85.1811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0502403052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4964,-.0581,-.6906;-.9089,3.3972,-1.3321;-3.7635,.8274,2.7009;2.7296,1.9131,.1905;2.2868,1.8004,-.6795;1.4538,-1.5176,-3.3627;1.9339,-1.8536,-2.5729;2.0065,2.209,.778;1.4275,-.5622,-3.2328;-.4139,3.6852,-2.1106;-1.0199,3.532,-2.8415;-2.9802,.6459,2.1728;-3.1417,-.2282,1.7422;-1.6576,2.1897,.2235;-2.2664,1.8438,.9018;-1.313,1.3732,-.2004;-3.4259,-1.7374,.9896;-3.8865,-2.268,1.6467;-2.6162,-2.2539,.7829;2.5774,-2.5442,-1.0957;2.7961,-1.8425,-.4501;1.7896,-2.9601,-.7308;.4653,-1.2791,1.5668;1.4129,-1.0719,1.4212;.1455,-.6665,2.2699;-1.1705,-3.2211,.3931;-1.0862,-3.0047,-.5478;-.527,-2.6334,.8303;1.2948,1.4359,-2.0957;.7661,2.2482,-2.2143;.6883,.8463,-1.5961;-.9801,-2.1876,-2.3633;-.1277,-1.9928,-2.8191;-1.6722,-2.0244,-3.0113;.5398,2.6172,1.7697;.5166,3.5179,2.1082;-.2508,2.5377,1.1841;3.0111,-.6352,.8479;3.7369,-.7234,1.4734;2.953,.3319,.617;-.4836,.5157,3.373;-.0728,1.2944,2.9554;-.1454,-.4912,.1205;-1.4069,.5476,3.0515;-.802,-.7848,-1.2721; 0.000000 3.538456 0.000000 4.791698 5.569428 0.000000 3.881851 4.214238 7.045703 0.000000 3.346612 3.631505 6.998583 0.982753 0.000000 3.615768 5.819040 8.335866 5.101278 4.347723 0.000000 3.559893 6.098451 8.213413 4.738902 4.130461 0.983419 0.000000 3.682475 3.789966 6.236905 0.977634 1.539516 5.598158 5.266742 0.000000 3.227707 4.974748 8.005360 4.420594 3.583213 0.964570 1.536029 4.909354 0.000000 4.004452 0.966434 6.522128 4.279898 3.590856 5.667983 6.033564 4.047441 4.763497 0.000000 4.217729 1.519429 6.749866 5.086560 4.313552 5.647123 6.148276 4.900037 4.785989 0.961722 0.000000 3.855351 4.913679 0.962004 6.175517 6.099936 7.415034 7.274370 5.408792 7.078629 5.845567 6.108603 0.000000 3.597997 5.251778 1.555594 6.439428 6.280852 6.988706 6.857385 5.777012 6.763136 6.131944 6.296987 0.987734 0.000000 2.690113 2.106842 3.525354 4.396109 4.065153 6.023847 6.088260 3.705869 5.388621 3.038376 3.406295 2.816371 3.217990 0.000000 3.047206 3.040777 2.551739 5.046901 4.820149 6.582131 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0.2881268 0.2730710 0.2233771 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 -3.25185009e+00 -3.17281670e-01 -1.30625598e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000233130 0.000847925 -0.000553274 -0.002273626 -0.001928203 0.004974675 -0.002422454 0.000760448 0.001578254 0.002005035 0.001064088 0.000008802 -0.000183436 -0.000106815 -0.002169642 -0.000178239 -0.001662992 -0.002121952 0.001193056 -0.000801118 0.001468760 -0.001925162 0.001290354 0.001988637 -0.000050874 0.005023459 0.000173227 0.003452866 0.001200137 0.000014636 -0.002283719 0.000120684 -0.003775144 0.002276276 0.001801404 -0.000614811 -0.000314760 -0.000678975 -0.000312291 0.000078025 0.003694456 -0.001834964 -0.001356305 -0.001068959 0.001843958 0.000903461 -0.001822990 -0.001172075 -0.000664308 0.001700254 -0.001653945 -0.002514739 -0.001913695 0.002206810 0.002085874 -0.001548190 -0.000968558 0.001723473 -0.001089441 -0.002503170 0.000714915 0.002297580 0.002597618 -0.002943222 -0.002094652 0.001292613 -0.001232857 -0.002234939 -0.000642127 0.001285008 0.000072383 -0.000034197 0.000200434 -0.000185154 0.000369048 -0.001301946 -0.001386187 0.000824124 0.000185061 0.000901992 -0.004582857 0.002597188 0.002199329 0.001972031 0.002470969 -0.001345503 -0.002352960 -0.000618754 0.001756095 -0.000300627 -0.001592695 -0.001671511 0.000971532 -0.000301835 -0.001898794 0.003676073 0.000844789 -0.000043217 -0.001226607 -0.002380318 -0.000043380 -0.001864760 0.001810843 -0.002031113 0.000947915 0.000425522 0.002679261 0.001209441 -0.001558557 0.000098926 -0.001080421 -0.000406607 -0.001155139 -0.001292081 0.002222873 -0.000518456 0.001592431 0.000406863 -0.000039413 0.000268381 0.000515328 -0.000920051 0.002554257 0.001974943 0.002729176 -0.001144510 -0.000179586 -0.000927191 0.000641973 -0.002743012 -0.000050504 -0.000832168 -0.000178918 -0.001071369 -0.000142055 0.005023459 0.001726407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22588635570 -1147.22588784525 -0.000001489548 -1147.22588784591 -0.000000000667 -1147.22588786386 -0.000000017946 -1147.22588786429 -0.000000000433 -1147.22588786433 -0.000000000037 -1147.22588786 6 1.143303924522e+03 -5.654813426756e+03 1.892298566209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52118.200S Thu Jul 18 19:08:07 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.829282 0.371996 0.347845 -0.764991 0.398578 -0.723789 0.392000 0.376887 0.331962 -0.673677 0.310909 -0.781638 0.433319 -0.764435 0.400444 0.365398 -0.749523 0.320249 0.419588 -0.664448 0.402539 0.288533 -0.899442 0.436563 0.437202 -0.704546 0.358726 0.365987 -0.838694 0.407271 0.410408 -0.799437 0.432756 0.330684 -0.758530 0.339218 0.423527 -0.817967 0.342397 0.443936 -0.747408 0.364958 0.433211 0.384792 0.445924 -0.00000 -19.13003 -19.12945 -19.12815 -19.12795 -19.12674 -19.12460 -19.12291 -19.12098 -19.11901 -19.11775 -19.11680 -19.11619 -19.11446 -19.11351 -19.11299 -1.03085 -1.02381 -1.02184 -1.02025 -1.01655 -1.01401 -1.01151 -1.00910 -1.00824 -1.00650 -0.99923 -0.99783 -0.99353 -0.99134 -0.98907 -0.54627 -0.54346 -0.54110 -0.53791 -0.53636 -0.53594 -0.53175 -0.53108 -0.53053 -0.52660 -0.52585 -0.52267 -0.52156 -0.51956 -0.51360 -0.45044 -0.43738 -0.43073 -0.42419 -0.41748 -0.41271 -0.40468 -0.40003 -0.39827 -0.39434 -0.39123 -0.38269 -0.37861 -0.37554 -0.36654 -0.33097 -0.33035 -0.32889 -0.32669 -0.32581 -0.32411 -0.32297 -0.32195 -0.32135 -0.32018 -0.31789 -0.31680 -0.31645 -0.31420 -0.31354 -0.00168 0.02719 0.03022 0.03767 0.05838 0.06607 0.06807 0.07489 0.07850 0.09450 0.09742 0.10812 0.11184 0.11481 0.11742 0.12467 0.12739 0.12995 0.13679 0.14554 0.14917 0.15214 0.15459 0.16166 0.16224 0.16507 0.17075 0.17301 0.17440 0.18200 0.18731 0.19132 0.19444 0.19733 0.19994 0.20589 0.21355 0.21567 0.21957 0.22033 0.22287 0.22490 0.23282 0.23353 0.23629 0.24073 0.24532 0.24689 0.25336 0.25969 0.26098 0.26354 0.26710 0.26926 0.27195 0.27693 0.28034 0.28345 0.28632 0.28896 0.29261 0.29451 0.29838 0.30087 0.30222 0.30396 0.30923 0.31703 0.32341 0.32601 0.33922 0.34477 0.35662 0.36918 0.37667 0.38714 0.39982 0.40656 0.42428 0.43867 0.45604 0.46004 0.46545 0.47301 0.48235 0.49857 0.50523 0.51613 0.52057 0.52482 0.52765 0.54146 0.54654 0.55073 0.55528 0.55810 0.56711 0.56983 0.57267 0.57592 0.58920 0.59501 0.60474 0.61334 0.62106 0.62216 0.63549 0.63732 0.64337 0.64748 0.65433 0.66847 0.67230 0.67945 0.68457 0.68761 0.70103 0.72056 0.72986 0.73820 0.92748 0.94179 0.95167 0.95955 0.96885 0.97215 0.98182 0.99618 1.00106 1.00338 1.00841 1.01373 1.01592 1.02823 1.03178 1.04050 1.04830 1.05251 1.05571 1.05787 1.06614 1.07240 1.07404 1.08110 1.08330 1.08578 1.08946 1.09683 1.09967 1.10693 1.10877 1.11448 1.11902 1.12710 1.13648 1.14067 1.14455 1.14768 1.15415 1.16953 1.17600 1.18003 1.19925 1.21588 1.24194 1.24746 1.25921 1.26764 1.27118 1.27267 1.27991 1.29304 1.30413 1.30498 1.31044 1.31442 1.32265 1.33442 1.33771 1.34932 1.35848 1.36487 1.36856 1.37721 1.38273 1.39116 1.39985 1.40446 1.40824 1.41529 1.42300 1.43263 1.43516 1.44434 1.45939 1.46655 1.47027 1.48043 1.49548 1.49912 1.50843 1.51918 1.52696 1.53573 1.54363 1.56193 1.56809 1.57655 1.58982 1.60559 1.60812 1.62024 1.62552 1.63221 1.63900 1.64232 1.65951 1.66423 1.67330 1.67810 1.69257 1.70153 1.71600 1.72160 1.73190 1.74246 1.74927 1.76388 1.76729 1.77836 1.79797 1.79828 1.80602 1.81375 1.81801 1.82078 1.84585 1.85442 1.85839 1.88249 2.03147 2.03487 2.03915 2.04630 2.05755 2.05923 2.09993 2.17417 2.18832 2.20870 2.23205 2.24413 2.27320 2.28260 2.29395 2.29781 2.31497 2.33456 2.34149 2.35695 2.36470 2.38906 2.40195 2.40541 2.42651 2.43327 2.44799 2.46360 2.49105 2.51882 2.54098 2.55620 2.56246 2.57395 2.58379 2.59782 2.65253 2.67515 2.69384 2.70236 2.71382 2.71475 2.72114 2.72674 2.73542 2.74284 2.74741 2.75177 2.77433 2.77736 2.78862 2.81108 2.81768 2.82227 2.83777 2.85047 2.86166 2.89599 2.89940 2.95505 3.07172 3.07706 3.08064 3.08835 3.09379 3.09568 3.09977 3.10041 3.10970 3.11106 3.11958 3.12250 3.12550 3.12780 3.13297 3.13794 3.14275 3.14761 3.15017 3.15408 3.16169 3.16667 3.16935 3.17328 3.17918 3.18118 3.19443 3.20666 3.21642 3.22333 3.29226 3.29843 3.30475 3.31112 3.31591 3.31972 3.33558 3.33755 3.34810 3.35996 3.36215 3.37305 3.37821 3.38838 3.39886 3.69089 3.70668 3.71332 3.71488 3.71748 3.72352 3.73107 3.73820 3.75092 3.75841 3.76347 3.78063 3.79235 3.79977 3.84674 3.90144 3.91533 3.91751 3.92365 3.92635 3.93075 3.93978 3.94088 3.94927 3.95518 3.95691 3.96680 3.99370 4.00658 4.02597 4.99144 5.00377 5.01493 5.02284 5.02634 5.03484 5.04338 5.04735 5.04907 5.06075 5.08026 5.08881 5.10666 5.13939 5.20977 5.36434 5.38762 5.39467 5.41410 5.42369 5.42673 5.45066 5.45817 5.46297 5.47637 5.49099 5.49689 5.52606 5.53681 5.63258 5.65254 5.66665 5.67091 5.67520 5.67863 5.69355 5.69722 5.70475 5.70655 5.72527 5.73488 5.74889 5.75832 5.78430 5.83964 49.87267 49.89019 49.89705 49.90079 49.91431 49.91695 49.91905 49.92788 49.93551 49.94341 49.94693 49.95793 49.96605 49.97228 50.00854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.790976 0.387568 0.351522 -0.750191 0.381635 -0.747367 0.374460 0.373815 0.364470 -0.719051 0.324334 -0.764526 0.418702 -0.766716 0.401186 0.371439 -0.758176 0.329680 0.413085 -0.661266 0.402601 0.281460 -0.864594 0.416462 0.436227 -0.694906 0.359797 0.356614 -0.829768 0.402397 0.415781 -0.777624 0.415468 0.338890 -0.746841 0.339370 0.416761 -0.805192 0.352435 0.426141 -0.760605 0.367914 0.409572 0.387440 0.420572 -0.00000 -3.41498228e+00 -1.10497613e+00 -1.48513445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6800 -2.8086 -3.7748 9.8732 -112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365 -6.7920 -7.0297 13.8217 1.9407 8.7627 11.9365 -221.8218 -93.4820 -43.8966 -88.7627 -27.1285 -15.6315 36.7675 34.2790 -29.4507 4.3303 -2992.6301 -2709.7893 -1197.3367 70.4958 150.8419 201.5483 103.5182 133.7956 32.9375 -707.8737 -823.6518 -663.5041 158.7966 -34.2185 -52.9429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2258879 5.297E-9 1.843E-5 12.2514348,-7.2057628,-5.045672,-2.0381912,9.1658632,0.7622875 C01 [X(H30O15)] -3.406299 1.3768459 1.2610009 0.000066706 0.000001208 0.000055262 -0.000013845 -0.000015839 0.000016823 0.000016366 -0.000016578 0.000010766 -0.000010077 -0.000003804 -0.000007682 -0.000003562 0.000020097 0.000002028 0.000001311 -0.000007914 0.000027816 -0.000006712 0.000019824 -0.000029957 -0.000000113 0.000001088 -0.000007471 0.000006565 -0.000023717 -0.000000858 -0.000010362 0.000005715 -0.000024914 0.000014277 -0.000010320 0.000005194 0.000012088 0.000006214 -0.000050213 -0.000021515 -0.000001676 0.000013593 0.000032572 -0.000021749 0.000012354 -0.000028014 0.000023224 0.000004775 -0.000014393 -0.000013557 -0.000039321 0.000003006 -0.000007619 -0.000001363 0.000022077 0.000008136 -0.000002746 -0.000000522 -0.000009153 0.000007464 -0.000015531 -0.000013008 0.000040924 -0.000005287 0.000001391 -0.000001750 0.000034918 0.000015976 -0.000010374 0.000006847 0.000047785 0.000021409 -0.000009748 -0.000021091 -0.000000860 0.000008740 -0.000004789 -0.000014084 -0.000000576 0.000014730 0.000013354 0.000012712 -0.000012961 0.000014239 -0.000023796 -0.000028057 -0.000012856 0.000004460 -0.000000503 -0.000007563 -0.000000954 0.000012360 0.000005471 -0.000020986 -0.000010875 0.000014827 -0.000009301 0.000006583 -0.000034973 0.000021443 0.000001962 0.000005549 0.000013988 -0.000008269 0.000015435 0.000014563 0.000014915 -0.000043496 -0.000015060 -0.000017506 0.000006744 -0.000003622 0.000001326 0.000011889 -0.000003495 -0.000006777 0.000004945 0.000003436 0.000019835 -0.000018709 0.000009123 -0.000002426 0.000023501 0.000006447 0.000014865 -0.000015095 -0.000032468 -0.000006715 0.000019770 -0.000032830 0.000005498 -0.000039877 -0.000006258 0.000008551 0.000011099 -0.000022616 0.000013621 -0.000001070 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4855,-.1565,-.614;-.9791,3.261,-1.2271;-3.811,.8528,2.6337;2.7391,1.8929,.139;2.2877,1.7485,-.7209;1.4377,-1.3132,-3.3538;1.8534,-1.6945,-2.5487;2.0264,2.221,.7271;1.3767,-.3609,-3.1635;-.446,3.6341,-1.9543;-1.0686,3.7577,-2.6812;-3.0162,.6984,2.1088;-3.1438,-.1781,1.6756;-1.6071,2.1701,.1727;-2.2527,1.8894,.8498;-1.2676,1.314,-.1773;-3.3385,-1.7315,.8513;-3.9435,-2.2909,1.3537;-2.5369,-2.2843,.709;2.3196,-2.5274,-1.015;2.6412,-1.8728,-.3591;1.4664,-2.8184,-.6672;.5381,-1.3426,1.6708;1.4827,-1.1247,1.5264;.1947,-.684,2.3179;-1.0444,-3.2574,.3624;-.9479,-3.0299,-.5802;-.4173,-2.6705,.8294;1.2091,1.3403,-2.1333;.6934,2.1661,-2.2357;.6284,.7812,-1.5661;-.9513,-2.2969,-2.3473;-.167,-1.9884,-2.8566;-1.7062,-2.2403,-2.9457;.5907,2.6917,1.7411;.5855,3.6019,2.063;-.1978,2.6113,1.1523;3.1054,-.6762,.8967;3.9098,-.7722,1.4204;3.0371,.2812,.6473;-.4963,.6137,3.3231;-.0585,1.3776,2.8979;-.1146,-.5879,.1882;-1.4119,.6428,2.9742;-.7975,-.8802,-1.1936; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF255 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4855,-.1565,-.614;-.9791,3.261,-1.2271;-3.811,.8528,2.6337;2.7391,1.8929,.139;2.2877,1.7485,-.7209;1.4377,-1.3132,-3.3538;1.8534,-1.6945,-2.5487;2.0264,2.221,.7271;1.3767,-.3609,-3.1635;-.446,3.6341,-1.9543;-1.0686,3.7577,-2.6812;-3.0162,.6984,2.1088;-3.1437,-.1781,1.6756;-1.6071,2.1701,.1727;-2.2527,1.8894,.8498;-1.2676,1.314,-.1773;-3.3385,-1.7315,.8513;-3.9435,-2.2909,1.3537;-2.5369,-2.2843,.709;2.3196,-2.5274,-1.015;2.6412,-1.8728,-.3591;1.4664,-2.8184,-.6672;.5381,-1.3426,1.6708;1.4827,-1.1247,1.5264;.1947,-.684,2.3179;-1.0444,-3.2574,.3624;-.9479,-3.0299,-.5802;-.4173,-2.6705,.8294;1.2091,1.3403,-2.1333;.6934,2.1661,-2.2357;.6284,.7812,-1.5661;-.9513,-2.2969,-2.3473;-.167,-1.9884,-2.8566;-1.7062,-2.2403,-2.9457;.5907,2.6917,1.7411;.5855,3.6019,2.063;-.1978,2.6113,1.1523;3.1054,-.6762,.8967;3.9098,-.7722,1.4204;3.0371,.2812,.6473;-.4963,.6137,3.3231;-.0585,1.3776,2.8979;-.1146,-.5879,.1882;-1.4119,.6428,2.9742;-.7975,-.8802,-1.1936; Optimization 15-agua/ CONF255 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF255/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 10 10 12 12 12 13 14 14 14 17 17 19 20 20 21 23 23 23 23 24 25 26 26 29 29 32 32 32 35 35 35 38 38 41 41 16 31 43 45 10 12 5 8 40 29 7 9 33 20 35 11 30 13 15 44 17 15 16 37 18 19 26 21 22 38 24 25 28 43 38 41 27 28 30 31 33 34 45 36 37 42 39 40 42 44 1.7218 1.7397 0.9835 0.9783 0.9757 0.965 0.9818 0.9805 1.716 1.8235 0.983 0.9731 1.8105 1.8065 1.8196 0.9651 1.8795 0.986 1.8937 1.8237 1.7693 0.9768 0.9852 1.7722 0.9651 0.9841 1.8151 0.9809 0.9663 1.7957 0.9801 0.9851 1.8396 1.787 1.7974 1.781 0.9744 0.9776 0.9789 0.9857 0.9847 0.965 1.8335 0.9655 0.9874 1.8671 0.9647 0.9917 0.9778 0.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 31 31 43 5 5 8 7 7 9 2 2 11 3 3 3 13 13 15 15 15 16 12 13 13 18 7 7 21 24 24 24 25 25 28 19 19 27 5 5 30 33 33 34 8 8 8 36 36 37 21 21 21 24 24 39 25 25 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 31 43 45 43 45 45 8 40 40 9 33 33 11 30 30 13 15 44 15 44 44 16 37 37 14 18 19 19 21 22 22 25 28 43 28 43 43 27 28 28 30 31 31 34 45 45 36 37 42 37 42 42 24 39 40 39 40 40 42 44 44 88.2437 109.8197 129.5855 116.1936 106.1812 106.1978 103.9076 101.6037 105.2416 104.2424 90.2992 104.8144 104.9412 98.2921 112.2355 105.9368 126.3814 118.1185 108.6125 107.1687 88.8575 102.9622 102.3545 97.9647 155.2379 109.5942 118.0934 105.0844 110.159 102.5049 104.4625 106.505 126.4174 97.8153 127.0134 97.7797 74.6758 98.1108 96.5686 104.9772 101.7559 91.7048 103.1985 106.5028 90.9449 114.2408 115.7092 106.0593 115.9458 105.7418 117.0768 91.9815 81.1041 121.9306 116.7216 122.5292 105.4809 106.8606 98.631 100.5535 103.9081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 4 12 1 17 20 23 23 23 10 1 6 14 4 35 1 12 1 4 6 4 12 1 17 20 23 23 23 10 1 6 14 4 35 1 12 1 5 7 8 13 16 19 21 24 25 28 30 31 33 37 40 42 43 44 45 5 7 8 13 16 19 21 24 25 28 30 31 33 37 40 42 43 44 45 29 20 35 17 14 26 38 38 41 26 29 29 32 35 38 41 23 41 32 29 20 35 17 14 26 38 38 41 26 29 29 32 35 38 41 23 41 32 3 1 1 1 4 1 1 2 2 3 3 2 1 5 1 1 3 1 9 3 1 1 1 4 1 1 2 2 3 3 2 1 5 1 1 3 1 9 -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 -2 170.0534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4221 173.8741 178.1247 173.0075 177.6056 176.6767 171.6645 173.4267 170.8868 165.3192 177.2441 167.4851 178.7072 173.317 167.8188 178.7512 172.7085 169.0058 183.397 171.1085 179.7093 180.6679 185.1896 181.9756 177.1982 189.0647 178.5766 175.8813 185.8297 182.4986 188.8833 190.1378 179.4627 184.1538 180.6494 178.2844 171.5973 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 31 31 43 43 45 45 16 16 16 31 31 31 45 45 45 16 16 43 43 45 45 16 16 31 31 43 43 8 8 40 40 5 5 5 40 40 40 5 5 5 8 8 8 9 9 33 33 7 7 9 9 2 2 11 11 3 3 15 15 44 44 3 13 44 3 3 13 13 15 15 16 37 15 15 15 16 16 16 13 13 18 18 7 7 7 22 22 22 24 24 25 25 43 43 25 25 25 28 28 28 43 43 43 24 24 28 28 43 43 8 8 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 20 20 20 20 32 32 32 32 29 29 29 29 17 17 17 17 17 17 15 15 15 41 41 41 41 41 41 15 15 35 35 35 35 35 35 26 26 26 26 38 38 38 38 38 38 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 41 41 41 15 37 15 37 15 37 24 25 28 24 25 28 24 25 28 5 30 5 30 5 30 33 34 33 34 33 34 30 31 30 31 36 37 42 36 37 42 21 24 39 21 24 39 21 22 21 22 34 45 34 45 5 31 5 31 18 19 18 19 18 19 14 14 14 25 42 25 42 25 42 12 12 8 36 42 8 36 42 27 28 27 28 24 39 40 24 39 40 19 27 19 27 19 27 21 39 40 21 39 40 21 39 40 42 44 42 44 42 44 25 44 25 44 25 44 -173.4766 -70.1407 -56.7018 46.6341 76.4465 179.7824 -104.8507 3.0423 129.4911 -7.1247 100.7683 -132.7829 111.2903 -140.8167 -14.3679 83.3027 -19.3912 -27.7374 -130.4313 -146.123 111.1831 112.9557 5.8241 14.1486 -92.9831 -106.2026 146.6657 48.9522 -54.1374 156.0007 52.9111 -112.9919 3.8009 102.9172 142.1188 -101.0884 -1.9721 6.3895 -79.1901 148.4397 113.572 27.9924 -104.3778 -12.0308 97.5971 -115.6113 -5.9834 -171.5325 74.8134 84.7672 -28.887 -79.8354 12.4115 171.8785 -95.8746 -25.6227 -146.1925 -163.8521 75.5781 101.914 -18.6558 -177.7756 -50.3306 57.4169 142.7036 -116.9893 22.3093 122.6165 -86.1588 14.1484 23.2311 -78.0703 145.8422 -87.9976 29.8368 41.5465 167.7067 -74.4589 -101.661 4.3909 134.462 -119.4862 105.285 -132.5481 3.0939 -2.9934 119.1735 -105.1845 -153.2059 -54.7335 19.8828 118.3552 -67.4287 31.0437 -164.788 74.0077 -49.8565 5.6705 -115.5338 120.602 -66.3814 172.4143 48.5501 41.9393 147.3411 -130.8314 -25.4295 -57.3179 48.0839 -21.6888 -122.9482 -167.663 91.0776 85.1811 -16.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00057 0.00066 0.00091 0.00108 0.00120 0.00135 0.00150 0.00166 0.00186 0.00209 0.00230 0.00244 0.00253 0.00278 0.00332 0.00339 0.00365 0.00425 0.00433 0.00447 0.00474 0.00486 0.00504 0.00515 0.00548 0.00568 0.00574 0.00637 0.00669 0.00699 0.00720 0.00745 0.00799 0.00824 0.00844 0.00885 0.00911 0.00932 0.00958 0.00972 0.00984 0.00999 0.01048 0.01051 0.01063 0.01090 0.01129 0.01186 0.01203 0.01218 0.01264 0.01284 0.01321 0.01335 0.01344 0.01386 0.01391 0.01446 0.01476 0.01503 0.01529 0.01555 0.01592 0.01649 0.01687 0.01717 0.01808 0.01846 0.01923 0.01976 0.02015 0.02127 0.02277 0.02441 0.02651 0.02884 0.03139 0.03754 0.03871 0.04043 0.04158 0.04398 0.04511 0.04611 0.04775 0.04873 0.05112 0.05341 0.05727 0.06272 0.06439 0.06938 0.07538 0.08332 0.08566 0.14137 0.20726 0.31524 0.35692 0.37739 0.38624 0.40764 0.41636 0.42372 0.43504 0.43848 0.44108 0.44635 0.44995 0.45359 0.45733 0.46041 0.46141 0.46618 0.46988 0.47517 0.47729 0.47951 0.48315 0.49300 0.52605 0.52630 0.52683 0.52736 0.52775 0.52781 0.52839 0.54543 Angle between quadratic step and forces= 73.80 degrees. 1 2 3 0.00186358 0.00000678 0.00000000 0.00000642 0.00000306 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.25371 3.28759 1.85852 1.84875 1.84389 1.82359 1.85540 1.85289 3.24280 3.44587 1.85763 1.83891 3.42143 3.41375 3.43864 1.82374 3.55168 1.86327 3.57855 3.44626 3.34348 1.84588 1.86182 3.34896 1.82383 1.85960 3.43001 1.85355 1.82602 3.39337 1.85217 1.86162 3.47633 3.37702 3.39665 3.36563 1.84142 1.84742 1.84994 1.86264 1.86085 1.82350 3.46485 1.82454 1.86584 3.52829 1.82294 1.87404 1.84781 1.85229 1.54014 1.91672 2.26169 2.02796 1.85321 1.85350 1.81353 1.77332 1.83681 1.81937 1.57602 1.82936 1.83157 1.71552 1.95888 1.84895 2.20577 2.06156 1.89565 1.87045 1.55086 1.79703 1.78642 1.70981 2.70941 1.91278 2.06112 1.83407 1.92264 1.78905 1.82321 1.85886 2.20640 1.70720 2.21680 1.70658 1.30334 1.71236 1.68544 1.83220 1.77597 1.60055 1.80115 1.85883 1.58729 1.99388 2.01951 1.85108 2.02364 1.84554 2.04338 1.60538 1.41553 2.12809 2.03718 2.13854 1.84099 1.86507 1.72144 1.75499 1.81354 2.96799 3.04424 3.03468 3.10886 3.01955 3.09980 3.08359 2.99611 3.02687 2.98254 2.88536 3.09349 2.92317 3.11903 3.02495 2.92899 3.11980 3.01433 2.94971 3.20088 2.98641 3.13652 3.15325 3.23217 3.17607 3.09269 3.29980 3.11675 3.06971 3.24334 3.18520 3.29663 3.31853 3.13222 3.21409 3.15293 3.11165 2.99494 -3.02774 -1.22419 -0.98963 0.81392 1.33424 3.13780 -1.82999 0.05310 2.26005 -0.12435 1.75874 -2.31750 1.94238 -2.45772 -0.25077 1.45391 -0.33844 -0.48411 -2.27646 -2.55033 1.94051 1.97145 0.10165 0.24694 -1.62286 -1.85359 2.55980 0.85438 -0.94488 2.72273 0.92347 -1.97208 0.06634 1.79624 2.48044 -1.76433 -0.03442 0.11152 -1.38213 2.59076 1.98221 0.48856 -1.82174 -0.20998 1.70339 -2.01780 -0.10443 -2.99381 1.30574 1.47947 -0.50417 -1.39339 0.21662 2.99985 -1.67333 -0.44720 -2.55154 -2.85976 1.31909 1.77874 -0.32560 -3.10277 -0.87843 1.00211 2.49065 -2.04185 0.38937 2.14006 -1.50375 0.24694 0.40546 -1.36258 2.54543 -1.53585 0.52075 0.72512 2.92703 -1.29955 -1.77432 0.07663 2.34680 -2.08543 1.83757 -2.31340 0.05400 -0.05225 2.07997 -1.83582 -2.67395 -0.95528 0.34702 2.06569 -1.17685 0.54181 -2.87609 1.29168 -0.87016 0.09897 -2.01645 2.10490 -1.15857 3.00920 0.84736 0.73198 2.57159 -2.28344 -0.44383 -1.00039 0.83922 -0.37854 -2.14585 -2.92627 1.58960 1.48669 -0.28062 -0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00003 -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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 -0.00026 -0.00011 0.00002 0.00018 -0.00001 -0.00001 -0.00002 0.00046 -0.00031 -0.00011 -0.00003 -0.00121 0.00113 -0.00046 -0.00004 -0.00098 0.00002 0.00172 -0.00056 -0.00031 -0.00013 0.00013 -0.00071 -0.00003 0.00003 -0.00119 0.00008 -0.00008 -0.00091 -0.00018 -0.00004 0.00206 -0.00011 0.00175 0.00013 -0.00001 -0.00013 0.00007 0.00002 0.00007 -0.00004 -0.00004 -0.00003 0.00001 0.00095 -0.00002 -0.00004 -0.00007 0.00010 -0.00071 0.00122 -0.00212 0.00193 -0.00012 0.00014 -0.00009 0.00069 -0.00070 -0.00001 0.00061 -0.00045 0.00011 -0.00081 -0.00131 -0.00021 0.00455 -0.00699 0.00310 -0.00090 -0.00004 0.00029 0.00177 0.00015 -0.00364 -0.00202 0.00014 -0.00010 -0.00066 -0.00104 0.00001 0.00014 -0.00051 0.00052 0.00036 -0.00058 -0.00016 0.00072 0.00029 -0.00002 0.00014 -0.00002 0.00008 0.00011 0.00040 0.00124 0.00241 0.00034 0.00242 -0.00002 -0.00443 -0.00135 0.00001 -0.00412 -0.00106 0.00583 0.00108 -0.00031 -0.00032 -0.00003 -0.00003 -0.00047 -0.00068 -0.00085 0.00059 -0.00118 0.00007 0.00129 -0.00164 -0.00015 -0.00047 0.00062 0.00010 0.00049 -0.00071 0.00053 -0.00028 0.00005 0.00116 -0.00115 0.00045 -0.00043 -0.00039 -0.00018 -0.00036 0.00012 -0.00021 0.00047 -0.00103 -0.00063 -0.00110 0.00006 -0.00037 -0.00043 0.00026 -0.00093 0.00130 0.00017 -0.00108 -0.00341 -0.00156 -0.00160 0.00025 -0.00166 0.00018 -0.00030 -0.00027 0.00029 -0.00019 -0.00017 0.00039 0.00112 0.00115 0.00171 0.00110 0.00093 -0.00022 -0.00039 -0.00140 -0.00158 -0.00072 -0.00102 0.00143 0.00112 -0.00040 -0.00071 -0.00033 -0.00036 -0.00104 -0.00108 -0.00186 -0.00020 -0.00094 -0.00219 -0.00053 -0.00127 0.00055 0.00014 -0.00767 0.00056 0.00015 -0.00766 0.00069 -0.00014 0.00113 0.00030 0.00143 -0.00029 0.00127 -0.00044 -0.00068 -0.00058 -0.00010 -0.00001 0.00396 0.00579 -0.00451 -0.00268 -0.00534 -0.00351 -0.00830 -0.00045 -0.00115 -0.00417 -0.00433 0.00173 0.00157 -0.00156 -0.00172 0.00181 0.00107 0.00309 0.00594 0.00079 0.00248 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-1.85399 2.55909 0.85405 -0.94524 2.72169 0.92240 -1.97394 0.06614 1.79530 2.47825 -1.76486 -0.03569 0.11206 -1.38199 2.58309 1.98277 0.48871 -1.82939 -0.20928 1.70326 -2.01667 -0.10413 -2.99238 1.30545 1.48074 -0.50462 -1.39407 0.21604 2.99974 -1.67333 -0.44324 -2.54575 -2.86427 1.31640 1.77340 -0.32911 -3.11108 -0.87888 1.00096 2.48648 -2.04617 0.39110 2.14163 -1.50531 0.24522 0.40726 -1.36151 2.54852 -1.52991 0.52154 0.72760 2.93236 -1.29937 -1.77035 0.08074 2.35343 -2.07866 1.83882 -2.30580 0.05387 -0.05000 2.08857 -1.83495 -2.67558 -0.95619 0.34485 2.06423 -1.17794 0.54144 -2.87466 1.29712 -0.86992 0.09913 -2.01228 2.10387 -1.15797 3.01381 0.84677 0.73130 2.57078 -2.28370 -0.44422 -1.00143 0.83805 -0.37637 -2.14356 -2.92536 1.59063 1.48892 -0.27828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.010887 0.001863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.971572e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1472.0221701795 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0511212106 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.507001 0.000000 4.756617 5.359659 0.000000 3.894217 4.190866 7.085863 0.000000 3.366200 3.635419 7.017880 0.981838 0.000000 3.541640 5.593525 8.251721 4.916583 4.126660 0.000000 3.402779 5.858926 8.088970 4.569259 3.922296 0.983015 0.000000 3.709539 3.732845 6.291505 0.980507 1.545375 5.430586 5.108067 0.000000 3.163803 4.734707 7.873589 4.224064 3.353550 0.973109 1.544003 4.714393 0.000000 4.020716 0.975743 6.333158 4.190291 3.542577 5.475644 5.833889 3.911474 4.554539 0.000000 4.464795 1.539169 6.648933 5.092167 4.375490 5.696352 6.187277 4.853625 4.814005 0.965084 0.000000 3.814248 4.673841 0.965000 6.199154 6.102526 7.329594 7.150547 5.445620 6.943787 5.633110 6.007998 0.000000 3.508413 4.993906 1.557540 6.423226 6.241469 6.897300 6.716789 5.778053 6.624557 5.914917 6.227235 0.985999 0.000000 2.699948 1.882578 3.556582 4.355202 4.018231 5.817232 5.857978 3.675988 5.141879 2.831148 3.309873 2.810609 3.183357 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3.275601 2.333823 4.279885 3.427814 6.511633 7.131483 6.686381 6.362232 5.888665 6.290175 5.046516 6.102589 6.816647 5.303105 0.980856 0.000000 3.301267 6.576736 7.226629 4.946320 4.640521 3.079647 2.225532 5.258630 3.504202 6.851863 7.329920 6.337734 5.806284 5.919165 6.188366 4.979032 5.154954 5.799022 4.266764 0.966288 1.539222 0.000000 2.770335 5.647430 4.966067 4.202271 4.282100 5.104537 4.433700 3.975534 5.003765 6.235123 6.894542 4.121947 3.861629 4.380106 4.348368 3.705820 3.981281 4.591764 3.356672 3.433815 2.970639 2.916434 0.000000 3.064785 5.733948 5.758528 3.550988 3.735535 4.884068 4.131434 3.482606 4.752971 6.203373 6.931982 4.889094 4.724711 4.715506 4.847314 4.051447 4.905921 5.552799 4.262640 3.021066 2.336028 2.771387 0.980125 0.000000 3.055676 5.432223 4.302020 4.226346 4.419554 5.840321 5.239883 3.784839 5.616771 6.108051 6.805637 3.502094 3.437143 3.999348 3.842870 3.515157 3.966313 4.542727 3.551204 4.361419 3.816450 3.883748 0.985125 1.574718 0.000000 3.298664 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6.762121 3.146212 2.238481 3.729600 4.043254 3.249320 2.777281 1.879471 2.415900 5.898251 5.959639 3.330585 4.275143 2.967961 6.401304 7.365452 6.237973 5.115066 4.860899 5.282321 5.253153 5.060269 5.395131 6.259725 5.695014 5.832812 0.978945 0.000000 1.739715 2.974673 6.111680 2.932310 2.098466 2.870067 2.931745 3.047371 2.101403 3.073091 3.603194 5.176351 5.065395 3.154375 3.919932 2.409886 5.281433 6.234231 4.959101 3.756460 3.542891 3.803597 3.872500 3.731823 4.173844 4.777816 4.240438 4.329739 0.985669 1.539645 0.000000 2.793394 5.669784 6.550536 6.111951 5.431642 2.772713 2.875701 6.223423 3.135926 5.965425 6.064952 5.752613 5.047793 5.170534 5.425906 4.224644 4.031056 4.759309 3.443208 3.539424 4.127859 2.990027 4.390272 4.722815 5.067527 2.876432 1.913153 3.242935 4.235900 4.757763 3.546927 0.000000 2.913177 5.556176 7.175976 5.699436 4.954966 1.810544 2.064697 5.947526 2.264063 5.701223 5.819047 6.323872 5.716541 5.342570 5.755403 4.392658 4.885946 5.663926 4.291569 3.140914 3.759876 2.854883 4.627223 4.762188 5.348638 3.569587 2.622297 3.756937 3.673847 4.287860 3.157306 0.984721 0.000000 3.357047 5.809249 6.717733 6.808848 6.067369 3.303064 3.623004 6.879401 3.617194 6.089309 6.037634 5.991681 5.260802 5.402391 5.635543 4.526565 4.164193 4.846991 3.748242 4.474119 5.072062 3.948598 5.211061 5.604862 5.808790 3.523646 2.606599 4.012248 4.688327 5.067480 4.059996 0.964952 1.562257 0.000000 3.849242 3.405757 4.853172 2.796507 3.135438 6.535666 6.263847 1.819649 5.830233 3.952088 4.842219 4.137318 4.710171 2.750029 3.085954 3.005250 5.982820 6.747936 5.967152 6.150173 5.426831 6.076802 4.035229 3.925166 3.447427 6.321819 6.363352 5.531768 4.149706 4.012715 3.819601 6.631705 6.604247 7.181036 0.000000 4.736963 3.659116 5.216662 3.355605 3.752630 7.363845 7.136338 2.401582 6.606510 4.147690 5.026708 4.626522 5.324120 3.229766 3.529929 3.699671 6.731362 7.465964 6.799281 7.074616 6.329731 7.032079 4.960306 4.840918 4.311295 7.252498 7.301998 6.470802 4.807548 4.533379 4.596596 7.523915 7.484652 8.029411 0.965503 0.000000 3.295885 2.587322 4.282863 3.188692 3.229636 6.195229 6.036892 2.297830 5.471607 3.279978 4.094906 3.537982 4.090640 1.772193 2.198990 2.143646 5.367879 6.172719 5.443755 6.118876 5.518270 5.963300 4.055071 4.113643 3.517372 5.981779 5.948714 5.296222 3.793365 3.531356 3.379549 6.074988 6.101531 6.527420 0.987361 1.557030 0.000000 3.930219 6.057691 7.293266 2.703412 3.027274 4.610161 3.804646 3.096228 4.424189 6.270467 7.062815 6.389993 6.317159 5.552782 5.940846 4.923100 6.529850 7.245867 5.869958 2.774724 1.795693 3.117861 2.763016 1.797428 3.239136 4.916174 4.914265 4.048631 4.104037 4.869078 3.784818 5.441282 5.149512 6.353147 4.287110 5.100219 4.667283 0.000000 4.882251 6.868638 7.982713 3.180461 3.683804 5.403415 4.564363 3.603764 5.253437 7.055276 7.882155 7.113751 7.083119 6.375782 6.736933 5.806023 7.333576 7.999035 6.659731 3.397145 2.446918 3.809866 3.428746 2.454804 3.822973 5.642646 5.718070 4.762014 4.938164 5.687330 4.701058 6.336501 6.032576 7.263490 4.808111 5.531445 5.328412 0.964660 0.000000 3.767122 5.340708 7.153326 1.716014 2.141609 4.594436 3.939421 2.188779 4.206149 5.490179 6.326316 6.241191 6.282657 5.036117 5.532623 4.503004 6.688858 7.472868 6.136387 3.341611 2.410283 3.715173 3.151111 2.272836 3.435429 5.409403 5.324503 4.547440 3.492139 4.166195 3.309236 5.614473 5.262557 6.462767 3.604454 4.363699 4.018562 0.991699 1.571299 0.000000 4.011708 5.286393 3.394033 4.716192 5.039090 7.213471 6.732525 3.960641 6.821603 6.080755 6.801757 2.798435 3.217136 3.685280 3.290768 3.652073 4.437050 4.919136 4.404027 6.051081 5.439288 5.617269 2.761777 3.188574 1.781014 4.904218 5.358694 4.124430 5.762715 5.892820 5.019713 6.390044 6.713250 6.993397 2.828780 3.418750 2.965117 4.530306 4.995499 4.444778 0.000000 3.856008 4.627135 3.798281 3.962683 4.328663 6.968656 6.538969 3.125709 6.467026 5.365148 6.149084 3.135591 3.665127 3.233115 3.044839 3.304904 4.961187 5.561993 4.933870 6.017919 5.334952 5.713239 3.043243 3.243154 2.156579 5.374368 5.684574 4.560136 5.188528 5.247871 4.555726 6.466194 6.667488 7.067698 1.867090 2.461570 2.142054 4.269987 4.748873 3.981214 0.977817 0.000000 0.983487 4.191084 4.660433 3.781595 3.472280 3.934656 3.547981 3.572735 3.675567 4.746088 5.294191 3.709746 3.399409 3.135993 3.338599 2.253908 3.484347 4.349580 3.002723 3.336908 3.089508 2.864637 1.787039 2.151859 2.154202 2.832100 2.692239 2.200004 3.295444 3.756721 2.346132 3.170166 3.351855 3.884008 3.696574 4.643250 3.342330 3.298182 4.212830 3.301443 3.378904 3.347927 0.000000 3.791083 4.969340 2.432258 5.179950 5.344511 7.210398 6.828435 4.400270 6.815837 5.845610 6.465682 1.823685 2.315080 3.196821 2.602721 3.225425 3.722308 4.200154 3.868366 6.315729 5.819547 5.789968 3.072971 3.687699 2.184548 4.708256 5.132046 4.070291 5.783032 5.822049 4.979654 6.096974 6.516989 6.591280 3.119109 3.684692 2.944294 5.144084 5.721613 5.033824 0.980188 1.541962 3.310496 0.000000 0.978318 4.145407 5.170420 4.687584 4.080739 3.138444 3.086452 4.613153 2.979484 4.591426 4.878245 4.280225 3.772303 3.438985 3.736851 2.463417 3.370869 4.286746 2.935449 3.530066 3.675045 3.026288 3.194062 3.557755 3.654272 2.851789 2.240523 2.728025 3.136944 3.548105 2.220884 1.833522 2.095478 2.397031 4.826811 5.710321 4.248925 4.432051 5.385426 4.409287 4.766851 4.731168 1.568806 4.479707 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1952,-.2673,-.732;-1.5988,2.3055,-2.3009;-4.2124,-2.0502,-.5911;.3392,3.0237,1.3449;.7111,2.8402,.4549;3.6027,.4947,-1.3247;3.539,.2518,-.3743;-.6004,2.754,1.2678;2.9188,1.1766,-1.4438;-1.0617,3.0616,-2.6041;-1.016,2.9655,-3.5633;-3.3645,-1.6094,-.4568;-2.674,-2.2849,-.6544;-2.2073,.7785,-1.3832;-2.826,.0431,-1.2087;-1.3254,.3654,-1.2342;-1.3977,-3.4521,-1.0274;-1.7294,-4.3484,-.8933;-.5629,-3.4076,-.5083;3.2997,-.4799,1.2599;2.6996,.0805,1.7966;2.7792,-1.2695,1.0615;-.0125,-1.1278,1.8931;.4714,-.3888,2.3179;-.972,-.9385,2.011;1.0112,-3.2623,.3838;1.5261,-2.8222,-.3167;.7337,-2.5421,.9837;1.2336,2.2118,-1.1752;.5553,2.5993,-1.7651;.8745,1.3154,-.9775;2.2196,-1.8576,-1.8163;2.7935,-1.058,-1.7855;2.1503,-2.1097,-2.7451;-2.2802,2.0963,1.0294;-2.9924,2.7478,1.0534;-2.2972,1.7142,.1192;1.4997,1.0226,2.7438;1.6647,1.2875,3.6565;1.0839,1.7998,2.2894;-2.7019,-.515,2.032;-2.6237,.4327,1.8043;.1369,-.5748,.2003;-2.9994,-.9341,1.1974;.7914,-.8938,-1.1893; 0.2881268 0.2730710 0.2233771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22588786427 -1147.22588786 1 1.143303928189e+03 -5.654813435027e+03 1.892298570812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13726 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.55D+01 1.47D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.19D+00 1.72D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.33D-02 1.31D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.76D-05 5.87D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-07 2.58D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.48D-10 5.79D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.63D-14 2.34D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.13D-15 3.07D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 4.99D-15 5.77D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 1.51D-15 2.94D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 7.86D-15 7.27D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 6.00D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 770 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.158 -1.370 170.151 -0.155 0.912 167.460 157.069 -0.441 158.248 -0.161 1.438 155.640 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18895.700S Thu Jul 18 19:28:04 2024 -19.13003 -19.12945 -19.12815 -19.12795 -19.12674 -19.12460 -19.12291 -19.12098 -19.11901 -19.11775 -19.11680 -19.11619 -19.11446 -19.11351 -19.11299 -1.03085 -1.02381 -1.02184 -1.02025 -1.01655 -1.01401 -1.01151 -1.00910 -1.00824 -1.00650 -0.99923 -0.99783 -0.99353 -0.99134 -0.98907 -0.54627 -0.54346 -0.54110 -0.53791 -0.53636 -0.53594 -0.53175 -0.53108 -0.53053 -0.52660 -0.52585 -0.52267 -0.52156 -0.51956 -0.51360 -0.45044 -0.43738 -0.43073 -0.42419 -0.41748 -0.41271 -0.40468 -0.40003 -0.39827 -0.39434 -0.39123 -0.38269 -0.37861 -0.37554 -0.36654 -0.33097 -0.33035 -0.32889 -0.32669 -0.32581 -0.32411 -0.32297 -0.32195 -0.32135 -0.32018 -0.31789 -0.31680 -0.31645 -0.31420 -0.31354 -0.00168 0.02719 0.03022 0.03767 0.05838 0.06607 0.06807 0.07489 0.07850 0.09450 0.09742 0.10812 0.11184 0.11481 0.11742 0.12467 0.12739 0.12995 0.13679 0.14554 0.14917 0.15214 0.15459 0.16166 0.16224 0.16507 0.17075 0.17301 0.17440 0.18200 0.18731 0.19132 0.19444 0.19733 0.19994 0.20589 0.21355 0.21567 0.21957 0.22033 0.22287 0.22490 0.23282 0.23353 0.23629 0.24073 0.24532 0.24689 0.25336 0.25969 0.26098 0.26354 0.26710 0.26926 0.27195 0.27693 0.28034 0.28345 0.28632 0.28896 0.29261 0.29451 0.29838 0.30087 0.30222 0.30396 0.30923 0.31703 0.32341 0.32601 0.33922 0.34477 0.35662 0.36918 0.37667 0.38714 0.39982 0.40656 0.42428 0.43867 0.45604 0.46004 0.46545 0.47301 0.48235 0.49857 0.50523 0.51613 0.52057 0.52482 0.52765 0.54146 0.54654 0.55073 0.55528 0.55810 0.56711 0.56983 0.57267 0.57592 0.58920 0.59501 0.60474 0.61334 0.62106 0.62216 0.63549 0.63732 0.64337 0.64748 0.65433 0.66847 0.67230 0.67945 0.68457 0.68761 0.70103 0.72056 0.72986 0.73820 0.92748 0.94179 0.95167 0.95955 0.96885 0.97215 0.98182 0.99618 1.00106 1.00338 1.00841 1.01373 1.01592 1.02823 1.03178 1.04050 1.04830 1.05251 1.05571 1.05787 1.06614 1.07240 1.07404 1.08110 1.08330 1.08578 1.08946 1.09683 1.09967 1.10693 1.10877 1.11448 1.11902 1.12710 1.13648 1.14067 1.14455 1.14768 1.15415 1.16953 1.17600 1.18003 1.19925 1.21588 1.24194 1.24746 1.25921 1.26764 1.27118 1.27267 1.27991 1.29304 1.30413 1.30498 1.31044 1.31442 1.32265 1.33442 1.33771 1.34932 1.35848 1.36487 1.36856 1.37721 1.38273 1.39116 1.39985 1.40446 1.40824 1.41529 1.42300 1.43263 1.43516 1.44434 1.45939 1.46655 1.47027 1.48043 1.49548 1.49912 1.50843 1.51918 1.52696 1.53573 1.54363 1.56193 1.56809 1.57655 1.58982 1.60559 1.60812 1.62024 1.62552 1.63221 1.63900 1.64232 1.65951 1.66423 1.67330 1.67810 1.69257 1.70153 1.71600 1.72160 1.73190 1.74246 1.74927 1.76388 1.76729 1.77836 1.79797 1.79828 1.80602 1.81375 1.81801 1.82078 1.84585 1.85442 1.85839 1.88249 2.03147 2.03487 2.03915 2.04630 2.05755 2.05923 2.09993 2.17417 2.18832 2.20870 2.23205 2.24413 2.27320 2.28260 2.29395 2.29781 2.31497 2.33456 2.34149 2.35695 2.36470 2.38906 2.40195 2.40541 2.42651 2.43327 2.44799 2.46360 2.49106 2.51882 2.54098 2.55620 2.56246 2.57395 2.58379 2.59782 2.65253 2.67515 2.69384 2.70236 2.71382 2.71475 2.72114 2.72674 2.73542 2.74284 2.74741 2.75177 2.77433 2.77736 2.78862 2.81108 2.81768 2.82227 2.83777 2.85047 2.86166 2.89599 2.89940 2.95505 3.07172 3.07706 3.08064 3.08835 3.09379 3.09568 3.09977 3.10041 3.10970 3.11106 3.11958 3.12250 3.12550 3.12780 3.13297 3.13794 3.14275 3.14761 3.15017 3.15408 3.16169 3.16667 3.16935 3.17328 3.17918 3.18118 3.19443 3.20666 3.21642 3.22333 3.29226 3.29843 3.30475 3.31112 3.31591 3.31972 3.33558 3.33755 3.34810 3.35996 3.36215 3.37305 3.37821 3.38838 3.39886 3.69089 3.70668 3.71332 3.71488 3.71748 3.72352 3.73107 3.73820 3.75092 3.75841 3.76347 3.78063 3.79235 3.79977 3.84674 3.90144 3.91533 3.91751 3.92365 3.92635 3.93075 3.93978 3.94088 3.94927 3.95518 3.95691 3.96680 3.99370 4.00658 4.02597 4.99144 5.00377 5.01493 5.02284 5.02634 5.03484 5.04338 5.04735 5.04907 5.06075 5.08026 5.08881 5.10666 5.13939 5.20977 5.36434 5.38762 5.39467 5.41410 5.42369 5.42673 5.45066 5.45817 5.46297 5.47637 5.49099 5.49689 5.52606 5.53681 5.63258 5.65254 5.66665 5.67091 5.67520 5.67863 5.69355 5.69722 5.70475 5.70655 5.72527 5.73488 5.74889 5.75832 5.78430 5.83964 49.87267 49.89019 49.89705 49.90079 49.91431 49.91695 49.91905 49.92788 49.93551 49.94341 49.94693 49.95793 49.96605 49.97228 50.00854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.790976 0.387568 0.351522 -0.750191 0.381635 -0.747367 0.374460 0.373815 0.364470 -0.719051 0.324334 -0.764527 0.418702 -0.766716 0.401186 0.371439 -0.758176 0.329680 0.413085 -0.661266 0.402601 0.281460 -0.864594 0.416462 0.436227 -0.694906 0.359797 0.356614 -0.829768 0.402397 0.415781 -0.777624 0.415468 0.338891 -0.746841 0.339370 0.416761 -0.805192 0.352435 0.426141 -0.760605 0.367914 0.409572 0.387440 0.420572 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.039169 0.005259 -0.008436 -0.007149 0.005697 0.005909 -0.015411 0.022795 -0.011905 0.021504 -0.011590 -0.023265 0.009290 -0.026616 -0.005252 -0.00000 -3.41498243e+00 -1.10497616e+00 -1.48513441e+00 1.70158292e+02 -1.37033875e+00 1.70150733e+02 -1.54582775e-01 9.11756591e-01 1.67459607e+02 -4.3634 -0.0010 0.0007 0.0010 6.9926 10.4806 33.7841 35.1884 43.9686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4841 35.1160 43.7730 45.0652 51.3444 55.3723 59.8191 63.0339 67.4433 68.2240 72.0956 73.1533 77.5658 81.6548 108.4588 109.3921 125.7502 134.0302 140.1804 152.5662 163.3770 170.2424 175.2275 184.9857 188.8416 193.0457 194.0463 195.6627 205.5983 210.4427 212.4734 213.0400 220.4134 229.6949 231.8802 234.7044 240.6469 247.9689 251.8754 255.4921 259.1427 271.5009 277.6081 282.4476 287.1466 323.0045 354.5490 405.4996 423.4142 426.0595 457.1843 466.1452 473.2415 485.6559 493.2281 515.7367 526.1226 538.7058 565.3400 582.3233 586.8014 594.5045 615.1751 625.1615 629.2992 635.3456 653.3723 664.9656 672.8644 692.0523 700.4242 703.2450 726.6540 757.5927 763.3043 785.6444 794.6985 797.6116 818.4683 825.2740 843.1074 862.1214 878.3192 925.6442 1604.6007 1605.5929 1609.1185 1614.3591 1618.5250 1623.0575 1624.3367 1627.9021 1643.1782 1649.7430 1656.5181 1657.2079 1664.7190 1668.4891 1697.6332 3233.3037 3321.4522 3338.7788 3355.7444 3366.2242 3378.7711 3392.8000 3419.9557 3439.6234 3443.8691 3463.5957 3478.4988 3492.6298 3500.9240 3512.5532 3529.4052 3539.0124 3557.3877 3566.8468 3573.7065 3610.2919 3639.6652 3656.0230 3826.4204 3827.6282 3829.1839 3831.9991 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF255/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF255 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1472.0221701795 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0511212106 PCM SMD-Coulomb. 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0.2881268 0.2730710 0.2233771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22588786427 -1147.22588786 1 1.143303922876e+03 -5.654813433656e+03 1.892298574754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT248S Thu Jul 18 19:28:22 2024 -19.13003 -19.12945 -19.12815 -19.12795 -19.12674 -19.12460 -19.12291 -19.12098 -19.11901 -19.11775 -19.11680 -19.11619 -19.11446 -19.11351 -19.11299 -1.03085 -1.02381 -1.02184 -1.02025 -1.01655 -1.01401 -1.01151 -1.00910 -1.00824 -1.00650 -0.99923 -0.99783 -0.99353 -0.99134 -0.98907 -0.54627 -0.54346 -0.54110 -0.53791 -0.53636 -0.53594 -0.53175 -0.53108 -0.53053 -0.52660 -0.52585 -0.52267 -0.52156 -0.51956 -0.51360 -0.45044 -0.43738 -0.43073 -0.42419 -0.41748 -0.41271 -0.40468 -0.40003 -0.39827 -0.39434 -0.39123 -0.38269 -0.37861 -0.37554 -0.36654 -0.33097 -0.33035 -0.32889 -0.32669 -0.32581 -0.32411 -0.32297 -0.32195 -0.32135 -0.32018 -0.31789 -0.31680 -0.31645 -0.31420 -0.31354 -0.00168 0.02719 0.03022 0.03767 0.05838 0.06607 0.06807 0.07489 0.07850 0.09450 0.09742 0.10812 0.11184 0.11481 0.11742 0.12467 0.12739 0.12995 0.13679 0.14554 0.14917 0.15214 0.15459 0.16166 0.16224 0.16507 0.17075 0.17301 0.17440 0.18200 0.18731 0.19132 0.19444 0.19733 0.19994 0.20589 0.21355 0.21567 0.21957 0.22033 0.22287 0.22490 0.23282 0.23353 0.23629 0.24073 0.24532 0.24689 0.25336 0.25969 0.26098 0.26354 0.26710 0.26926 0.27195 0.27693 0.28034 0.28345 0.28632 0.28896 0.29261 0.29451 0.29838 0.30087 0.30222 0.30396 0.30923 0.31703 0.32341 0.32601 0.33922 0.34477 0.35662 0.36918 0.37667 0.38714 0.39982 0.40656 0.42428 0.43867 0.45604 0.46004 0.46545 0.47301 0.48235 0.49857 0.50523 0.51613 0.52057 0.52482 0.52765 0.54146 0.54654 0.55073 0.55528 0.55810 0.56711 0.56983 0.57267 0.57592 0.58920 0.59501 0.60474 0.61334 0.62106 0.62216 0.63549 0.63732 0.64337 0.64748 0.65433 0.66847 0.67230 0.67945 0.68457 0.68761 0.70103 0.72056 0.72986 0.73820 0.92748 0.94179 0.95167 0.95955 0.96885 0.97215 0.98182 0.99618 1.00106 1.00338 1.00841 1.01373 1.01592 1.02823 1.03178 1.04050 1.04830 1.05251 1.05571 1.05787 1.06614 1.07240 1.07404 1.08110 1.08330 1.08578 1.08946 1.09683 1.09967 1.10693 1.10877 1.11448 1.11902 1.12710 1.13648 1.14067 1.14455 1.14768 1.15415 1.16953 1.17600 1.18003 1.19925 1.21588 1.24194 1.24747 1.25921 1.26764 1.27118 1.27267 1.27991 1.29304 1.30413 1.30498 1.31044 1.31442 1.32265 1.33442 1.33771 1.34932 1.35848 1.36487 1.36856 1.37721 1.38273 1.39116 1.39985 1.40446 1.40824 1.41529 1.42300 1.43263 1.43516 1.44434 1.45939 1.46655 1.47027 1.48043 1.49548 1.49912 1.50843 1.51918 1.52696 1.53573 1.54363 1.56193 1.56809 1.57655 1.58982 1.60559 1.60812 1.62024 1.62552 1.63221 1.63900 1.64232 1.65951 1.66423 1.67330 1.67810 1.69257 1.70153 1.71600 1.72160 1.73190 1.74246 1.74927 1.76388 1.76729 1.77836 1.79797 1.79828 1.80602 1.81375 1.81801 1.82078 1.84585 1.85442 1.85839 1.88249 2.03147 2.03487 2.03915 2.04630 2.05755 2.05923 2.09993 2.17417 2.18832 2.20870 2.23205 2.24413 2.27320 2.28260 2.29395 2.29781 2.31497 2.33456 2.34149 2.35695 2.36470 2.38906 2.40195 2.40541 2.42651 2.43327 2.44799 2.46360 2.49105 2.51882 2.54098 2.55620 2.56246 2.57395 2.58379 2.59782 2.65253 2.67515 2.69384 2.70236 2.71382 2.71475 2.72114 2.72674 2.73542 2.74284 2.74741 2.75177 2.77433 2.77736 2.78862 2.81108 2.81768 2.82227 2.83777 2.85047 2.86166 2.89599 2.89940 2.95505 3.07172 3.07706 3.08064 3.08835 3.09379 3.09568 3.09977 3.10041 3.10970 3.11106 3.11958 3.12250 3.12550 3.12780 3.13297 3.13794 3.14275 3.14761 3.15017 3.15408 3.16169 3.16667 3.16935 3.17328 3.17918 3.18118 3.19443 3.20666 3.21642 3.22333 3.29226 3.29843 3.30475 3.31112 3.31591 3.31972 3.33558 3.33755 3.34810 3.35996 3.36215 3.37305 3.37821 3.38838 3.39886 3.69089 3.70668 3.71332 3.71488 3.71748 3.72352 3.73107 3.73820 3.75092 3.75841 3.76347 3.78063 3.79235 3.79977 3.84674 3.90144 3.91533 3.91751 3.92365 3.92635 3.93075 3.93978 3.94088 3.94927 3.95518 3.95691 3.96680 3.99370 4.00658 4.02597 4.99144 5.00377 5.01493 5.02284 5.02634 5.03484 5.04338 5.04735 5.04907 5.06075 5.08026 5.08881 5.10666 5.13939 5.20977 5.36434 5.38762 5.39467 5.41410 5.42369 5.42673 5.45066 5.45817 5.46297 5.47637 5.49099 5.49689 5.52606 5.53681 5.63258 5.65254 5.66665 5.67091 5.67520 5.67863 5.69355 5.69722 5.70475 5.70655 5.72527 5.73488 5.74889 5.75832 5.78430 5.83964 49.87267 49.89019 49.89705 49.90079 49.91431 49.91695 49.91905 49.92788 49.93551 49.94341 49.94693 49.95793 49.96605 49.97228 50.00854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.790976 0.387568 0.351522 -0.750191 0.381635 -0.747367 0.374460 0.373815 0.364470 -0.719051 0.324334 -0.764526 0.418702 -0.766716 0.401186 0.371439 -0.758176 0.329680 0.413085 -0.661266 0.402601 0.281460 -0.864594 0.416462 0.436227 -0.694906 0.359797 0.356614 -0.829768 0.402397 0.415781 -0.777624 0.415468 0.338890 -0.746841 0.339370 0.416761 -0.805192 0.352435 0.426141 -0.760605 0.367914 0.409572 0.387440 0.420572 -0.00000 -8.6800 -2.8086 -3.7748 9.8732 -112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365 -6.7920 -7.0297 13.8217 1.9407 8.7627 11.9365 -221.8218 -93.4820 -43.8966 -88.7627 -27.1285 -15.6315 36.7675 34.2790 -29.4507 4.3303 -2992.6302 -2709.7893 -1197.3367 70.4958 150.8419 201.5483 103.5182 133.7956 32.9375 -707.8737 -823.6518 -663.5041 158.7967 -34.2185 -52.9429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF255water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2258879 RMSD=1.003e-09 Dipole=-3.406299,1.3768458,1.2610008 Quadrupole=12.2514346,-7.2057622,-5.0456723,-2.0381916,9.1658635,0.7622873 PG=C01 [X(H30O15)] 0 -0.4854881988 -0.1564764283 -0.6139750521 0 -0.9791128314 3.2610391598 -1.2271465324 0 -3.8110229892 0.8527663521 2.6337401873 0 2.7390962179 1.8929007906 0.1390443195 0 2.2877365493 1.7485430227 -0.7208630104 0 1.4376892422 -1.3132413038 -3.3537739813 0 1.853351389 -1.6945316085 -2.5486894705 0 2.0264255064 2.2210024939 0.7271292073 0 1.3766628604 -0.3608616799 -3.1635372036 0 -0.4460069545 3.6340604887 -1.9542831141 0 -1.0686238046 3.7577053412 -2.6812273318 0 -3.0161589944 0.6984378158 2.1087654419 0 -3.1437503623 -0.1780776414 1.6755964775 0 -1.6071474146 2.1700674867 0.1726576849 0 -2.2527288053 1.8893625423 0.8498283577 0 -1.2675778573 1.3139571693 -0.1772711007 0 -3.3384701151 -1.7314598736 0.8512874249 0 -3.9434718401 -2.2909029355 1.3537481281 0 -2.5368887408 -2.2842717825 0.7090471232 0 2.3196337752 -2.5274338157 -1.0149946107 0 2.6412059221 -1.872838015 -0.3591181925 0 1.4663675238 -2.8183924705 -0.6671542332 0 0.5381023262 -1.3426025461 1.670784104 0 1.4827456231 -1.1247485103 1.5264478178 0 0.1947165536 -0.6840169401 2.3179489339 0 -1.0444158902 -3.2573581459 0.3624043664 0 -0.9478536919 -3.0299194117 -0.5801880006 0 -0.4173273484 -2.6705261751 0.8294265822 0 1.209124541 1.3403196321 -2.1333156284 0 0.6934411092 2.1661076256 -2.2356768252 0 0.6284192249 0.7811973979 -1.5661239286 0 -0.9513331854 -2.2969130838 -2.3473450476 0 -0.1670019008 -1.9883923253 -2.8565743453 0 -1.7062294428 -2.240337754 -2.9457296386 0 0.5906793007 2.691670248 1.7411441612 0 0.5855399021 3.6019485484 2.062956069 0 -0.1977537298 2.6112863078 1.1522517236 0 3.1053859431 -0.6761891054 0.8967011356 0 3.9097908038 -0.7722237011 1.420417971 0 3.037139003 0.2812003301 0.6472712138 0 -0.4963404689 0.6137294402 3.3230878478 0 -0.0584654979 1.3776436188 2.8978514566 0 -0.1145970029 -0.5879209854 0.1882358116 0 -1.4118907312 0.6427623688 2.9742422619 0 -0.7974580837 -0.8802493892 -1.1935731899 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4855,-.1565,-.614;-.9791,3.261,-1.2271;-3.811,.8528,2.6337;2.7391,1.8929,.139;2.2877,1.7485,-.7209;1.4377,-1.3132,-3.3538;1.8534,-1.6945,-2.5487;2.0264,2.221,.7271;1.3767,-.3609,-3.1635;-.446,3.6341,-1.9543;-1.0686,3.7577,-2.6812;-3.0162,.6984,2.1088;-3.1437,-.1781,1.6756;-1.6071,2.1701,.1727;-2.2527,1.8894,.8498;-1.2676,1.314,-.1773;-3.3385,-1.7315,.8513;-3.9435,-2.2909,1.3537;-2.5369,-2.2843,.709;2.3196,-2.5274,-1.015;2.6412,-1.8728,-.3591;1.4664,-2.8184,-.6672;.5381,-1.3426,1.6708;1.4827,-1.1247,1.5264;.1947,-.684,2.3179;-1.0444,-3.2574,.3624;-.9479,-3.0299,-.5802;-.4173,-2.6705,.8294;1.2091,1.3403,-2.1333;.6934,2.1661,-2.2357;.6284,.7812,-1.5661;-.9513,-2.2969,-2.3473;-.167,-1.9884,-2.8566;-1.7062,-2.2403,-2.9457;.5907,2.6917,1.7411;.5855,3.6019,2.063;-.1978,2.6113,1.1523;3.1054,-.6762,.8967;3.9098,-.7722,1.4204;3.0371,.2812,.6473;-.4963,.6137,3.3231;-.0585,1.3776,2.8979;-.1146,-.5879,.1882;-1.4119,.6428,2.9742;-.7975,-.8802,-1.1936; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF255/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF255 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1472.0221701795 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0511212106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.507001 0.000000 4.756617 5.359659 0.000000 3.894217 4.190866 7.085863 0.000000 3.366200 3.635419 7.017880 0.981838 0.000000 3.541640 5.593525 8.251721 4.916583 4.126660 0.000000 3.402779 5.858926 8.088970 4.569259 3.922296 0.983015 0.000000 3.709539 3.732845 6.291505 0.980507 1.545375 5.430586 5.108067 0.000000 3.163803 4.734707 7.873589 4.224064 3.353550 0.973109 1.544003 4.714393 0.000000 4.020716 0.975743 6.333158 4.190291 3.542577 5.475644 5.833889 3.911474 4.554539 0.000000 4.464795 1.539169 6.648933 5.092167 4.375490 5.696352 6.187277 4.853625 4.814005 0.965084 0.000000 3.814248 4.673841 0.965000 6.199154 6.102526 7.329594 7.150547 5.445620 6.943787 5.633110 6.007998 0.000000 3.508413 4.993906 1.557540 6.423226 6.241469 6.897300 6.716789 5.778053 6.624557 5.914917 6.227235 0.985999 0.000000 2.699948 1.882578 3.556582 4.355202 4.018231 5.817232 5.857978 3.675988 5.141879 2.831148 3.309873 2.810609 3.183357 0.000000 3.074299 2.795965 2.585566 5.042176 4.806530 6.445629 6.422937 4.293740 5.860298 3.764473 4.166673 1.893687 2.397941 0.976796 0.000000 1.721787 2.230825 3.818847 4.060624 3.622791 4.930600 4.941136 3.534279 4.326062 3.035726 3.504466 2.943189 3.029738 0.985232 1.535105 0.000000 3.573104 5.900127 3.174692 7.111968 6.799726 6.377237 6.206143 6.664794 6.342699 6.710170 6.910991 2.754912 1.769293 4.322029 3.780105 3.823754 0.000000 4.515015 6.802389 3.396848 7.977245 7.710324 7.216196 7.013404 7.509302 7.241185 7.634168 7.818660 3.219646 2.281923 5.172392 4.537308 4.743358 0.965127 0.000000 3.238232 6.076675 3.894723 6.753495 6.448662 5.765994 5.498623 6.412617 5.832007 6.818487 7.082037 3.329485 2.395528 4.581841 4.185665 3.917137 0.984056 1.547307 0.000000 3.694721 6.665820 7.894553 4.587713 4.286200 2.778845 1.806479 5.066420 3.193660 6.818727 7.332094 6.973866 6.527428 6.236718 6.625115 5.322232 6.010884 6.700252 5.159192 0.000000 3.575901 6.341678 7.616914 3.799808 3.656528 3.275601 2.333823 4.279885 3.427814 6.511633 7.131483 6.686381 6.362232 5.888665 6.290175 5.046516 6.102589 6.816647 5.303105 0.980856 0.000000 3.301267 6.576736 7.226629 4.946320 4.640521 3.079647 2.225532 5.258630 3.504202 6.851863 7.329920 6.337734 5.806284 5.919165 6.188366 4.979032 5.154954 5.799022 4.266764 0.966288 1.539222 0.000000 2.770335 5.647430 4.966067 4.202271 4.282100 5.104537 4.433700 3.975534 5.003765 6.235123 6.894542 4.121947 3.861629 4.380106 4.348368 3.705820 3.981281 4.591764 3.356672 3.433815 2.970639 2.916434 0.000000 3.064785 5.733948 5.758528 3.550988 3.735535 4.884068 4.131434 3.482606 4.752971 6.203373 6.931982 4.889094 4.724711 4.715506 4.847314 4.051447 4.905921 5.552799 4.262640 3.021066 2.336028 2.771387 0.980125 0.000000 3.055676 5.432223 4.302020 4.226346 4.419554 5.840321 5.239883 3.784839 5.616771 6.108051 6.805637 3.502094 3.437143 3.999348 3.842870 3.515157 3.966313 4.542727 3.551204 4.361419 3.816450 3.883748 0.985125 1.574718 0.000000 3.298664 6.709727 5.450340 6.394531 6.110299 4.873440 4.394764 6.290908 5.165615 7.294984 7.646921 4.752459 3.951411 5.459819 5.309081 4.608468 2.798224 3.212682 1.815085 3.707674 4.002661 2.748948 2.807581 3.505648 3.461458 0.000000 2.910601 6.324215 5.796751 6.192338 5.772568 4.041111 3.674916 6.174755 4.381888 6.822655 7.106392 5.040735 4.247767 5.295404 5.286490 4.374223 3.074112 3.641426 2.177877 3.334370 3.777441 2.425030 3.181506 3.738369 3.899734 0.974440 0.000000 2.899741 6.303060 5.214049 5.591467 5.408229 4.773099 4.185716 5.468953 4.949415 6.891856 7.353301 4.443034 3.789681 5.027759 4.915455 4.196722 3.068452 3.585069 2.157829 3.303532 3.376917 2.410379 1.839595 2.546673 2.556661 0.977610 1.548430 0.000000 2.724061 3.049375 6.940058 2.794598 1.823478 2.929701 3.130157 3.102536 1.995857 2.834212 3.366318 6.021651 5.980039 3.733280 4.602719 3.156083 6.246943 7.203793 5.937112 4.176528 3.939926 4.417091 4.703139 4.421006 4.994068 5.696113 5.115051 5.245004 0.000000 3.068255 2.239072 6.762121 3.146212 2.238481 3.729600 4.043254 3.249320 2.777281 1.879471 2.415900 5.898251 5.959639 3.330585 4.275143 2.967961 6.401304 7.365452 6.237973 5.115066 4.860899 5.282321 5.253153 5.060269 5.395131 6.259725 5.695014 5.832812 0.978945 0.000000 1.739715 2.974673 6.111680 2.932310 2.098466 2.870067 2.931745 3.047371 2.101403 3.073091 3.603194 5.176351 5.065395 3.154375 3.919932 2.409886 5.281433 6.234231 4.959101 3.756460 3.542891 3.803597 3.872500 3.731823 4.173844 4.777816 4.240438 4.329739 0.985669 1.539645 0.000000 2.793394 5.669784 6.550536 6.111951 5.431642 2.772713 2.875701 6.223423 3.135926 5.965425 6.064952 5.752613 5.047793 5.170534 5.425906 4.224644 4.031056 4.759309 3.443208 3.539424 4.127859 2.990027 4.390272 4.722815 5.067527 2.876432 1.913153 3.242935 4.235900 4.757763 3.546927 0.000000 2.913177 5.556176 7.175976 5.699436 4.954966 1.810544 2.064697 5.947526 2.264063 5.701223 5.819047 6.323872 5.716541 5.342570 5.755403 4.392658 4.885946 5.663926 4.291569 3.140914 3.759876 2.854883 4.627223 4.762188 5.348638 3.569587 2.622297 3.756937 3.673847 4.287860 3.157306 0.984721 0.000000 3.357047 5.809249 6.717733 6.808848 6.067369 3.303064 3.623004 6.879401 3.617194 6.089309 6.037634 5.991681 5.260802 5.402391 5.635543 4.526565 4.164193 4.846991 3.748242 4.474119 5.072062 3.948598 5.211061 5.604862 5.808790 3.523646 2.606599 4.012248 4.688327 5.067480 4.059996 0.964952 1.562257 0.000000 3.849242 3.405757 4.853172 2.796507 3.135438 6.535666 6.263847 1.819649 5.830233 3.952088 4.842219 4.137318 4.710171 2.750029 3.085954 3.005250 5.982820 6.747936 5.967152 6.150173 5.426831 6.076802 4.035229 3.925166 3.447427 6.321819 6.363352 5.531768 4.149706 4.012715 3.819601 6.631705 6.604247 7.181036 0.000000 4.736963 3.659116 5.216662 3.355605 3.752630 7.363845 7.136338 2.401582 6.606510 4.147690 5.026708 4.626522 5.324120 3.229766 3.529929 3.699671 6.731362 7.465964 6.799281 7.074616 6.329731 7.032079 4.960306 4.840918 4.311295 7.252498 7.301998 6.470802 4.807548 4.533379 4.596596 7.523915 7.484652 8.029411 0.965503 0.000000 3.295885 2.587322 4.282863 3.188692 3.229636 6.195229 6.036892 2.297830 5.471607 3.279978 4.094906 3.537982 4.090640 1.772193 2.198990 2.143646 5.367879 6.172719 5.443755 6.118876 5.518270 5.963300 4.055071 4.113643 3.517372 5.981779 5.948714 5.296222 3.793365 3.531356 3.379549 6.074988 6.101531 6.527420 0.987361 1.557030 0.000000 3.930219 6.057691 7.293266 2.703412 3.027274 4.610161 3.804646 3.096228 4.424189 6.270467 7.062815 6.389993 6.317159 5.552782 5.940846 4.923100 6.529850 7.245867 5.869958 2.774724 1.795693 3.117861 2.763016 1.797428 3.239136 4.916174 4.914265 4.048631 4.104037 4.869078 3.784818 5.441282 5.149512 6.353147 4.287110 5.100219 4.667283 0.000000 4.882251 6.868638 7.982713 3.180461 3.683804 5.403415 4.564363 3.603764 5.253437 7.055276 7.882155 7.113751 7.083119 6.375782 6.736933 5.806023 7.333576 7.999035 6.659731 3.397145 2.446918 3.809866 3.428746 2.454804 3.822973 5.642646 5.718070 4.762014 4.938164 5.687330 4.701058 6.336501 6.032576 7.263490 4.808111 5.531445 5.328412 0.964660 0.000000 3.767122 5.340708 7.153326 1.716014 2.141609 4.594436 3.939421 2.188779 4.206149 5.490179 6.326316 6.241191 6.282657 5.036117 5.532623 4.503004 6.688858 7.472868 6.136387 3.341611 2.410283 3.715173 3.151111 2.272836 3.435429 5.409403 5.324503 4.547440 3.492139 4.166195 3.309236 5.614473 5.262557 6.462767 3.604454 4.363699 4.018562 0.991699 1.571299 0.000000 4.011708 5.286393 3.394033 4.716192 5.039090 7.213471 6.732525 3.960641 6.821603 6.080755 6.801757 2.798435 3.217136 3.685280 3.290768 3.652073 4.437050 4.919136 4.404027 6.051081 5.439288 5.617269 2.761777 3.188574 1.781014 4.904218 5.358694 4.124430 5.762715 5.892820 5.019713 6.390044 6.713250 6.993397 2.828780 3.418750 2.965117 4.530306 4.995499 4.444778 0.000000 3.856008 4.627135 3.798281 3.962683 4.328663 6.968656 6.538969 3.125709 6.467026 5.365148 6.149084 3.135591 3.665127 3.233115 3.044839 3.304904 4.961187 5.561993 4.933870 6.017919 5.334952 5.713239 3.043243 3.243154 2.156579 5.374368 5.684574 4.560136 5.188528 5.247871 4.555726 6.466194 6.667488 7.067698 1.867090 2.461570 2.142054 4.269987 4.748873 3.981214 0.977817 0.000000 0.983487 4.191084 4.660433 3.781595 3.472280 3.934656 3.547981 3.572735 3.675567 4.746088 5.294191 3.709746 3.399409 3.135993 3.338599 2.253908 3.484347 4.349580 3.002723 3.336908 3.089508 2.864637 1.787039 2.151859 2.154202 2.832100 2.692239 2.200004 3.295444 3.756721 2.346132 3.170166 3.351855 3.884008 3.696574 4.643250 3.342330 3.298182 4.212830 3.301443 3.378904 3.347927 0.000000 3.791083 4.969340 2.432258 5.179950 5.344511 7.210398 6.828435 4.400270 6.815837 5.845610 6.465682 1.823685 2.315080 3.196821 2.602721 3.225425 3.722308 4.200154 3.868366 6.315729 5.819547 5.789968 3.072971 3.687699 2.184548 4.708256 5.132046 4.070291 5.783032 5.822049 4.979654 6.096974 6.516989 6.591280 3.119109 3.684692 2.944294 5.144084 5.721613 5.033824 0.980188 1.541962 3.310496 0.000000 0.978318 4.145407 5.170420 4.687584 4.080739 3.138444 3.086452 4.613153 2.979484 4.591426 4.878245 4.280225 3.772303 3.438985 3.736851 2.463417 3.370869 4.286746 2.935449 3.530066 3.675045 3.026288 3.194062 3.557755 3.654272 2.851789 2.240523 2.728025 3.136944 3.548105 2.220884 1.833522 2.095478 2.397031 4.826811 5.710321 4.248925 4.432051 5.385426 4.409287 4.766851 4.731168 1.568806 4.479707 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1952,-.2673,-.732;-1.5988,2.3055,-2.3009;-4.2124,-2.0502,-.5911;.3392,3.0237,1.3449;.7111,2.8402,.4549;3.6027,.4947,-1.3247;3.539,.2518,-.3743;-.6004,2.754,1.2678;2.9188,1.1766,-1.4438;-1.0617,3.0616,-2.6041;-1.016,2.9655,-3.5633;-3.3645,-1.6094,-.4568;-2.674,-2.2849,-.6544;-2.2073,.7785,-1.3832;-2.826,.0431,-1.2087;-1.3254,.3654,-1.2342;-1.3977,-3.4521,-1.0274;-1.7294,-4.3484,-.8933;-.5629,-3.4076,-.5083;3.2997,-.4799,1.2599;2.6996,.0805,1.7966;2.7792,-1.2695,1.0615;-.0125,-1.1278,1.8931;.4714,-.3888,2.3179;-.972,-.9385,2.011;1.0112,-3.2623,.3838;1.5261,-2.8222,-.3167;.7337,-2.5421,.9837;1.2336,2.2118,-1.1752;.5553,2.5993,-1.7651;.8745,1.3154,-.9775;2.2196,-1.8576,-1.8163;2.7935,-1.058,-1.7855;2.1503,-2.1097,-2.7451;-2.2802,2.0963,1.0294;-2.9924,2.7478,1.0534;-2.2972,1.7142,.1192;1.4997,1.0226,2.7438;1.6647,1.2875,3.6565;1.0839,1.7998,2.2894;-2.7019,-.515,2.032;-2.6237,.4327,1.8043;.1369,-.5748,.2003;-2.9994,-.9341,1.1974;.7914,-.8938,-1.1893; 0.2881268 0.2730710 0.2233771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.17D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22588786427 -1147.22588786 1 1.143303922876e+03 -5.654813433656e+03 1.892298574754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT20881.600S Thu Jul 18 19:51:45 2024 -19.13003 -19.12945 -19.12815 -19.12795 -19.12674 -19.12460 -19.12291 -19.12098 -19.11901 -19.11775 -19.11680 -19.11619 -19.11446 -19.11351 -19.11299 -1.03085 -1.02381 -1.02184 -1.02025 -1.01655 -1.01401 -1.01151 -1.00910 -1.00824 -1.00650 -0.99923 -0.99783 -0.99353 -0.99134 -0.98907 -0.54627 -0.54346 -0.54110 -0.53791 -0.53636 -0.53594 -0.53175 -0.53108 -0.53053 -0.52660 -0.52585 -0.52267 -0.52156 -0.51956 -0.51360 -0.45044 -0.43738 -0.43073 -0.42419 -0.41748 -0.41271 -0.40468 -0.40003 -0.39827 -0.39434 -0.39123 -0.38269 -0.37861 -0.37554 -0.36654 -0.33097 -0.33035 -0.32889 -0.32669 -0.32581 -0.32411 -0.32297 -0.32195 -0.32135 -0.32018 -0.31789 -0.31680 -0.31645 -0.31420 -0.31354 -0.00168 0.02719 0.03022 0.03767 0.05838 0.06607 0.06807 0.07489 0.07850 0.09450 0.09742 0.10812 0.11184 0.11481 0.11742 0.12467 0.12739 0.12995 0.13679 0.14554 0.14917 0.15214 0.15459 0.16166 0.16224 0.16507 0.17075 0.17301 0.17440 0.18200 0.18731 0.19132 0.19444 0.19733 0.19994 0.20589 0.21355 0.21567 0.21957 0.22033 0.22287 0.22490 0.23282 0.23353 0.23629 0.24073 0.24532 0.24689 0.25336 0.25969 0.26098 0.26354 0.26710 0.26926 0.27195 0.27693 0.28034 0.28345 0.28632 0.28896 0.29261 0.29451 0.29838 0.30087 0.30222 0.30396 0.30923 0.31703 0.32341 0.32601 0.33922 0.34477 0.35662 0.36918 0.37667 0.38714 0.39982 0.40656 0.42428 0.43867 0.45604 0.46004 0.46545 0.47301 0.48235 0.49857 0.50523 0.51613 0.52057 0.52482 0.52765 0.54146 0.54654 0.55073 0.55528 0.55810 0.56711 0.56983 0.57267 0.57592 0.58920 0.59501 0.60474 0.61334 0.62106 0.62216 0.63549 0.63732 0.64337 0.64748 0.65433 0.66847 0.67230 0.67945 0.68457 0.68761 0.70103 0.72056 0.72986 0.73820 0.92748 0.94179 0.95167 0.95955 0.96885 0.97215 0.98182 0.99618 1.00106 1.00338 1.00841 1.01373 1.01592 1.02823 1.03178 1.04050 1.04830 1.05251 1.05571 1.05787 1.06614 1.07240 1.07404 1.08110 1.08330 1.08578 1.08946 1.09683 1.09967 1.10693 1.10877 1.11448 1.11902 1.12710 1.13648 1.14067 1.14455 1.14768 1.15415 1.16953 1.17600 1.18003 1.19925 1.21588 1.24194 1.24747 1.25921 1.26764 1.27118 1.27267 1.27991 1.29304 1.30413 1.30498 1.31044 1.31442 1.32265 1.33442 1.33771 1.34932 1.35848 1.36487 1.36856 1.37721 1.38273 1.39116 1.39985 1.40446 1.40824 1.41529 1.42300 1.43263 1.43516 1.44434 1.45939 1.46655 1.47027 1.48043 1.49548 1.49912 1.50843 1.51918 1.52696 1.53573 1.54363 1.56193 1.56809 1.57655 1.58982 1.60559 1.60812 1.62024 1.62552 1.63221 1.63900 1.64232 1.65951 1.66423 1.67330 1.67810 1.69257 1.70153 1.71600 1.72160 1.73190 1.74246 1.74927 1.76388 1.76729 1.77836 1.79797 1.79828 1.80602 1.81375 1.81801 1.82078 1.84585 1.85442 1.85839 1.88249 2.03147 2.03487 2.03915 2.04630 2.05755 2.05923 2.09993 2.17417 2.18832 2.20870 2.23205 2.24413 2.27320 2.28260 2.29395 2.29781 2.31497 2.33456 2.34149 2.35695 2.36470 2.38906 2.40195 2.40541 2.42651 2.43327 2.44799 2.46360 2.49105 2.51882 2.54098 2.55620 2.56246 2.57395 2.58379 2.59782 2.65253 2.67515 2.69384 2.70236 2.71382 2.71475 2.72114 2.72674 2.73542 2.74284 2.74741 2.75177 2.77433 2.77736 2.78862 2.81108 2.81768 2.82227 2.83777 2.85047 2.86166 2.89599 2.89940 2.95505 3.07172 3.07706 3.08064 3.08835 3.09379 3.09568 3.09977 3.10041 3.10970 3.11106 3.11958 3.12250 3.12550 3.12780 3.13297 3.13794 3.14275 3.14761 3.15017 3.15408 3.16169 3.16667 3.16935 3.17328 3.17918 3.18118 3.19443 3.20666 3.21642 3.22333 3.29226 3.29843 3.30475 3.31112 3.31591 3.31972 3.33558 3.33755 3.34810 3.35996 3.36215 3.37305 3.37821 3.38838 3.39886 3.69089 3.70668 3.71332 3.71488 3.71748 3.72352 3.73107 3.73820 3.75092 3.75841 3.76347 3.78063 3.79235 3.79977 3.84674 3.90144 3.91533 3.91751 3.92365 3.92635 3.93075 3.93978 3.94088 3.94927 3.95518 3.95691 3.96680 3.99370 4.00658 4.02597 4.99144 5.00377 5.01493 5.02284 5.02634 5.03484 5.04338 5.04735 5.04907 5.06075 5.08026 5.08881 5.10666 5.13939 5.20977 5.36434 5.38762 5.39467 5.41410 5.42369 5.42673 5.45066 5.45817 5.46297 5.47637 5.49099 5.49689 5.52606 5.53681 5.63258 5.65254 5.66665 5.67091 5.67520 5.67863 5.69355 5.69722 5.70475 5.70655 5.72527 5.73488 5.74889 5.75832 5.78430 5.83964 49.87267 49.89019 49.89705 49.90079 49.91431 49.91695 49.91905 49.92788 49.93551 49.94341 49.94693 49.95793 49.96605 49.97228 50.00854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.790976 0.387568 0.351522 -0.750191 0.381635 -0.747367 0.374460 0.373815 0.364470 -0.719051 0.324334 -0.764526 0.418702 -0.766716 0.401186 0.371439 -0.758176 0.329680 0.413085 -0.661266 0.402601 0.281460 -0.864594 0.416462 0.436227 -0.694906 0.359797 0.356614 -0.829768 0.402397 0.415781 -0.777624 0.415468 0.338890 -0.746841 0.339370 0.416761 -0.805192 0.352435 0.426141 -0.760605 0.367914 0.409572 0.387440 0.420572 -0.00000 -8.6800 -2.8086 -3.7748 9.8732 -112.4530 -112.6906 -91.8392 1.9407 8.7627 11.9365 -6.7920 -7.0297 13.8217 1.9407 8.7627 11.9365 -221.8218 -93.4820 -43.8966 -88.7627 -27.1285 -15.6315 36.7675 34.2790 -29.4507 4.3303 -2992.6302 -2709.7893 -1197.3367 70.4958 150.8419 201.5483 103.5182 133.7956 32.9375 -707.8737 -823.6518 -663.5041 158.7967 -34.2185 -52.9429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF255 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2258879 RMSD=1.003e-09 Dipole=-3.406299,1.3768458,1.2610008 Quadrupole=12.2514346,-7.2057622,-5.0456723,-2.0381916,9.1658635,0.7622873 PG=C01 [X(H30O15)] 0 -0.4854881988 -0.1564764283 -0.6139750521 0 -0.9791128314 3.2610391598 -1.2271465324 0 -3.8110229892 0.8527663521 2.6337401873 0 2.7390962179 1.8929007906 0.1390443195 0 2.2877365493 1.7485430227 -0.7208630104 0 1.4376892422 -1.3132413038 -3.3537739813 0 1.853351389 -1.6945316085 -2.5486894705 0 2.0264255064 2.2210024939 0.7271292073 0 1.3766628604 -0.3608616799 -3.1635372036 0 -0.4460069545 3.6340604887 -1.9542831141 0 -1.0686238046 3.7577053412 -2.6812273318 0 -3.0161589944 0.6984378158 2.1087654419 0 -3.1437503623 -0.1780776414 1.6755964775 0 -1.6071474146 2.1700674867 0.1726576849 0 -2.2527288053 1.8893625423 0.8498283577 0 -1.2675778573 1.3139571693 -0.1772711007 0 -3.3384701151 -1.7314598736 0.8512874249 0 -3.9434718401 -2.2909029355 1.3537481281 0 -2.5368887408 -2.2842717825 0.7090471232 0 2.3196337752 -2.5274338157 -1.0149946107 0 2.6412059221 -1.872838015 -0.3591181925 0 1.4663675238 -2.8183924705 -0.6671542332 0 0.5381023262 -1.3426025461 1.670784104 0 1.4827456231 -1.1247485103 1.5264478178 0 0.1947165536 -0.6840169401 2.3179489339 0 -1.0444158902 -3.2573581459 0.3624043664 0 -0.9478536919 -3.0299194117 -0.5801880006 0 -0.4173273484 -2.6705261751 0.8294265822 0 1.209124541 1.3403196321 -2.1333156284 0 0.6934411092 2.1661076256 -2.2356768252 0 0.6284192249 0.7811973979 -1.5661239286 0 -0.9513331854 -2.2969130838 -2.3473450476 0 -0.1670019008 -1.9883923253 -2.8565743453 0 -1.7062294428 -2.240337754 -2.9457296386 0 0.5906793007 2.691670248 1.7411441612 0 0.5855399021 3.6019485484 2.062956069 0 -0.1977537298 2.6112863078 1.1522517236 0 3.1053859431 -0.6761891054 0.8967011356 0 3.9097908038 -0.7722237011 1.420417971 0 3.037139003 0.2812003301 0.6472712138 0 -0.4963404689 0.6137294402 3.3230878478 0 -0.0584654979 1.3776436188 2.8978514566 0 -0.1145970029 -0.5879209854 0.1882358116 0 -1.4118907312 0.6427623688 2.9742422619 0 -0.7974580837 -0.8802493892 -1.1935731899 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4855,-.1565,-.614;-.9791,3.261,-1.2271;-3.811,.8528,2.6337;2.7391,1.8929,.139;2.2877,1.7485,-.7209;1.4377,-1.3132,-3.3538;1.8534,-1.6945,-2.5487;2.0264,2.221,.7271;1.3767,-.3609,-3.1635;-.446,3.6341,-1.9543;-1.0686,3.7577,-2.6812;-3.0162,.6984,2.1088;-3.1437,-.1781,1.6756;-1.6071,2.1701,.1727;-2.2527,1.8894,.8498;-1.2676,1.314,-.1773;-3.3385,-1.7315,.8513;-3.9435,-2.2909,1.3537;-2.5369,-2.2843,.709;2.3196,-2.5274,-1.015;2.6412,-1.8728,-.3591;1.4664,-2.8184,-.6672;.5381,-1.3426,1.6708;1.4827,-1.1247,1.5264;.1947,-.684,2.3179;-1.0444,-3.2574,.3624;-.9479,-3.0299,-.5802;-.4173,-2.6705,.8294;1.2091,1.3403,-2.1333;.6934,2.1661,-2.2357;.6284,.7812,-1.5661;-.9513,-2.2969,-2.3473;-.167,-1.9884,-2.8566;-1.7062,-2.2403,-2.9457;.5907,2.6917,1.7411;.5855,3.6019,2.063;-.1978,2.6113,1.1523;3.1054,-.6762,.8967;3.9098,-.7722,1.4204;3.0371,.2812,.6473;-.4963,.6137,3.3231;-.0585,1.3776,2.8979;-.1146,-.5879,.1882;-1.4119,.6428,2.9742;-.7975,-.8802,-1.1936; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF255/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF255 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1472.0221701795 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0511212106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.507001 0.000000 4.756617 5.359659 0.000000 3.894217 4.190866 7.085863 0.000000 3.366200 3.635419 7.017880 0.981838 0.000000 3.541640 5.593525 8.251721 4.916583 4.126660 0.000000 3.402779 5.858926 8.088970 4.569259 3.922296 0.983015 0.000000 3.709539 3.732845 6.291505 0.980507 1.545375 5.430586 5.108067 0.000000 3.163803 4.734707 7.873589 4.224064 3.353550 0.973109 1.544003 4.714393 0.000000 4.020716 0.975743 6.333158 4.190291 3.542577 5.475644 5.833889 3.911474 4.554539 0.000000 4.464795 1.539169 6.648933 5.092167 4.375490 5.696352 6.187277 4.853625 4.814005 0.965084 0.000000 3.814248 4.673841 0.965000 6.199154 6.102526 7.329594 7.150547 5.445620 6.943787 5.633110 6.007998 0.000000 3.508413 4.993906 1.557540 6.423226 6.241469 6.897300 6.716789 5.778053 6.624557 5.914917 6.227235 0.985999 0.000000 2.699948 1.882578 3.556582 4.355202 4.018231 5.817232 5.857978 3.675988 5.141879 2.831148 3.309873 2.810609 3.183357 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1952,-.2673,-.732;-1.5988,2.3055,-2.3009;-4.2124,-2.0502,-.5911;.3392,3.0237,1.3449;.7111,2.8402,.4549;3.6027,.4947,-1.3247;3.539,.2518,-.3743;-.6004,2.754,1.2678;2.9188,1.1766,-1.4438;-1.0617,3.0616,-2.6041;-1.016,2.9655,-3.5633;-3.3645,-1.6094,-.4568;-2.674,-2.2849,-.6544;-2.2073,.7785,-1.3832;-2.826,.0431,-1.2087;-1.3254,.3654,-1.2342;-1.3977,-3.4521,-1.0274;-1.7294,-4.3484,-.8933;-.5629,-3.4076,-.5083;3.2997,-.4799,1.2599;2.6996,.0805,1.7966;2.7792,-1.2695,1.0615;-.0125,-1.1278,1.8931;.4714,-.3888,2.3179;-.972,-.9385,2.011;1.0112,-3.2623,.3838;1.5261,-2.8222,-.3167;.7337,-2.5421,.9837;1.2336,2.2118,-1.1752;.5553,2.5993,-1.7651;.8745,1.3154,-.9775;2.2196,-1.8576,-1.8163;2.7935,-1.058,-1.7855;2.1503,-2.1097,-2.7451;-2.2802,2.0963,1.0294;-2.9924,2.7478,1.0534;-2.2972,1.7142,.1192;1.4997,1.0226,2.7438;1.6647,1.2875,3.6565;1.0839,1.7998,2.2894;-2.7019,-.515,2.032;-2.6237,.4327,1.8043;.1369,-.5748,.2003;-2.9994,-.9341,1.1974;.7914,-.8938,-1.1893; 0.2881268 0.2730710 0.2233771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.14D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23766515180 -1147.26586459335 -0.028199441550 -1147.26597848584 -0.000113892495 -1147.26599874267 -0.000020256823 -1147.26600962170 -0.000010879030 -1147.26600971393 -0.000000092234 -1147.26600973217 -0.000000018242 -1147.26600973250 -0.000000000323 -1147.26600973 8 1.143199341605e+03 -5.655193448578e+03 1.892743049078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.05051 6.94201 6.96019 6.96356 6.96421 6.97428 6.98155 6.98569 6.99382 6.99824 7.00029 7.00950 7.01642 7.01775 7.02394 7.02983 7.04135 7.04706 7.04927 7.06103 7.06176 7.07341 7.09131 7.10069 7.10398 7.11920 7.12009 7.12834 7.15100 7.16953 7.21956 14.35860 14.35942 14.36873 14.37615 14.37878 14.38480 14.38653 14.38935 14.39011 14.39106 14.39144 14.39503 14.39730 14.40044 14.40170 14.40737 14.40928 14.41292 14.41640 14.41924 14.42574 14.43139 14.43757 14.43800 14.44253 14.44406 14.44949 14.45348 14.45715 14.46116 14.46775 14.46993 14.47868 14.47904 14.48877 14.49157 14.50324 14.50571 14.50862 14.52197 14.54357 14.56332 14.57419 14.59784 14.64151 14.66233 14.67378 14.67536 14.68000 14.68395 14.69562 14.69770 14.70036 14.70590 14.71175 14.71374 14.72176 14.72614 14.74895 14.78262 15.05891 15.05966 15.06266 15.06913 15.07723 15.08018 15.08065 15.08127 15.08263 15.08667 15.08901 15.09238 15.09449 15.10391 15.14489 50.00124 50.00467 50.02359 50.03019 50.03555 50.03695 50.04799 50.06186 50.07249 50.07778 50.08403 50.09000 50.10990 50.11513 50.17151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.899192 0.424575 0.305742 -0.849784 0.422207 -0.821738 0.439038 0.418119 0.357678 -0.728270 0.294417 -0.735327 0.467914 -0.850408 0.365089 0.477603 -0.801237 0.306126 0.478427 -0.735169 0.452354 0.303281 -0.904604 0.426619 0.459423 -0.734304 0.345947 0.372861 -0.935972 0.404191 0.542089 -0.759885 0.460698 0.285574 -0.768036 0.297663 0.476469 -0.809440 0.302735 0.494920 -0.843535 0.407551 0.513977 0.423544 0.450068 -0.00000 -8.3275 -2.7009 -3.5963 9.4645 -110.7936 -110.8077 -91.0147 1.8641 8.3487 11.7116 -6.5883 -6.6023 13.1907 1.8641 8.3487 11.7116 -213.3382 -89.6801 -41.2627 -85.9255 -26.6548 -15.4416 36.3370 33.8920 -28.8725 4.0404 -2951.2895 -2672.4973 -1194.0348 70.6789 144.3974 194.0680 98.7528 127.7116 33.4296 -705.4446 -812.9327 -655.5687 155.3680 -33.9003 -49.9164 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF255 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2660097 RMSD=6.098e-09 Dipole=-3.263256,1.3165802,1.2177809 Quadrupole=11.8588626,-6.9510607,-4.9078019,-1.794092,8.8291985,0.8397624 PG=C01 [X(H30O15)] 0 -0.4854881988 -0.1564764283 -0.6139750521 0 -0.9791128314 3.2610391598 -1.2271465324 0 -3.8110229892 0.8527663521 2.6337401873 0 2.7390962179 1.8929007906 0.1390443195 0 2.2877365493 1.7485430227 -0.7208630104 0 1.4376892422 -1.3132413038 -3.3537739813 0 1.853351389 -1.6945316085 -2.5486894705 0 2.0264255064 2.2210024939 0.7271292073 0 1.3766628604 -0.3608616799 -3.1635372036 0 -0.4460069545 3.6340604887 -1.9542831141 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