Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF383 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.597,-3.2496,-1.4815;1.7532,-3.412,-.1449;1.3849,-.5642,-2.2961;-1.8739,-1.9289,-1.1219;-1.0453,-2.4386,-1.1824;.0694,-.6968,3.0462;.868,-.7706,2.4713;-1.8925,-1.5598,-.2175;.0352,.2482,3.2818;2.3861,-3.4291,.6028;1.9175,-3.8914,1.3043;1.5992,-1.2217,-2.9875;2.5605,-1.2617,-3.0018;1.7629,2.905,1.4795;2.2735,2.0996,1.3456;1.1458,2.9224,.7269;-1.6818,-.1605,-3.1973;-1.7558,-.7381,-2.4042;-.8263,-.3856,-3.576;2.2024,-.7877,1.3869;1.7504,-.3821,.6206;2.3152,-1.7275,1.1306;-2.1481,2.0135,1.4811;-2.2032,1.0413,1.4047;-1.5281,2.1458,2.2215;-1.49,2.5361,-2.8399;-1.5746,1.5605,-2.9373;-2.3908,2.8464,-2.7072;-.0494,2.1046,3.3483;.0256,2.6361,4.1467;.6506,2.4301,2.7375;-2.018,-.7888,1.4002;-2.7366,-1.1855,1.9031;-1.2273,-.8166,2.0034;-.2979,2.6035,-.4331;-.729,2.6774,-1.3186;-1.0209,2.4057,.2071;.786,.2023,-.7741;.0134,-.3681,-.697;.9977,-2.5859,-2.0909;.4215,1.1187,-.654;.5075,-4.0558,-2.0002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520761/Gau-1779544.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520761/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF383/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 14H2O CONF383 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 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 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 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 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 (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 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 2 5 40 42 10 12 38 5 8 18 7 9 34 20 32 29 11 22 13 40 15 16 31 35 18 19 27 21 22 38 24 25 37 32 29 27 28 36 30 31 33 34 36 37 41 39 41 1.7748 1.8559 0.9861 0.9627 0.9797 0.9779 1.8063 0.9747 0.977 1.7539 0.9868 0.9745 1.6684 1.7195 1.7965 1.8595 0.9621 1.783 0.9623 1.7398 0.963 0.9734 1.7452 1.8792 0.9839 0.9623 1.7439 0.9778 0.9806 1.7935 0.9768 0.9747 1.7457 1.8395 1.8596 0.9841 0.962 1.7068 0.9621 0.9843 0.9626 0.9948 0.9877 0.9858 1.6646 0.9635 0.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 40 12 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 7 7 21 24 24 25 23 27 27 28 9 9 9 25 25 30 8 8 8 24 24 33 16 16 16 36 36 37 3 3 3 21 21 39 1 1 1 1 1 1 3 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 5 40 42 40 42 42 38 8 18 18 9 34 34 11 22 22 13 40 40 16 31 31 35 19 27 27 21 22 22 25 37 37 29 28 36 36 25 30 31 30 31 31 24 33 34 33 34 34 36 37 41 37 41 41 21 39 41 39 41 41 119.6746 105.2058 112.9334 99.4991 111.7449 105.5752 162.4991 105.7319 104.6218 114.93 103.9921 105.0376 101.1502 104.4875 100.5803 102.9077 104.9088 94.9967 108.6892 104.0991 102.1528 99.0936 164.0042 104.286 117.6298 103.5812 97.55 105.2848 104.2326 103.3137 101.71 96.4965 164.3844 104.6473 102.0468 105.5382 92.0963 125.2911 105.9946 123.5457 100.4939 106.0711 115.8631 110.2233 118.5842 109.4844 96.1037 105.3754 151.1754 101.3351 84.3323 106.0901 97.8467 102.9543 109.797 94.7058 127.9426 100.1431 113.8151 104.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 35 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 35 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 41 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 41 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 38 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 38 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 6 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 6 -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 -2 176.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.8198 177.6839 184.0419 168.5298 179.9872 174.6878 177.0285 176.8104 182.3878 173.772 184.2745 171.2808 178.6506 171.792 178.2552 182.9885 172.7275 175.5663 178.262 176.51 173.1591 175.706 176.2856 169.9175 177.8163 184.903 184.1286 182.4908 186.9307 184.6348 176.0653 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 2 2 40 40 42 42 5 5 40 40 42 42 2 2 5 5 42 42 38 38 12 12 12 5 5 8 8 5 5 5 18 18 18 9 9 34 34 7 7 7 34 34 34 7 7 7 9 9 9 2 2 11 11 15 31 15 15 15 16 16 16 14 14 14 18 18 19 19 7 7 7 22 22 22 25 25 25 37 37 37 24 37 24 24 24 25 25 25 23 23 23 27 27 27 28 28 28 16 16 16 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 38 38 38 17 17 17 17 32 32 32 32 32 32 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 16 16 29 29 29 29 29 29 35 35 35 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 25 25 35 35 35 35 35 35 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 8 18 8 18 8 18 11 22 11 22 11 22 3 13 3 13 3 13 13 40 21 39 41 19 27 19 27 24 33 34 24 33 34 21 22 21 22 25 30 31 25 30 31 8 24 33 8 24 33 7 21 7 21 35 35 9 25 30 9 25 30 36 37 41 28 36 28 36 3 39 41 3 39 41 8 33 34 8 33 34 29 29 16 36 41 16 36 41 9 30 31 16 37 41 16 37 41 3 21 39 3 21 39 3 21 39 4.6154 124.9241 -107.7911 12.5177 142.2452 -97.446 56.426 -49.3574 165.9888 60.2053 -79.1389 175.0776 -69.7498 36.8109 52.6291 159.1897 168.3234 -85.1159 -113.5254 -2.6621 67.1023 -35.456 -147.3269 -0.4716 -115.1296 115.4416 0.7836 123.3686 -112.6331 9.8621 7.9288 131.9271 -105.5777 -75.0817 178.173 29.5612 -77.1841 107.3468 -117.645 6.6854 0.8956 135.9038 -99.7657 23.7187 -98.7114 150.1962 131.1074 8.6773 -102.4151 86.5326 -14.4275 -20.6607 -121.6208 78.2105 -26.8609 -16.3927 -110.0782 120.4737 89.5129 -4.1726 -133.6208 -166.2858 31.8103 -70.3039 -81.6619 28.9832 164.0079 -85.347 -144.3582 -46.4796 63.0485 -37.5825 60.2961 169.8242 -136.4696 95.4433 -12.2001 -38.5078 -166.5949 85.7617 54.6431 -49.0581 -104.0298 84.3993 -18.4281 0.4646 -171.1064 86.0662 -51.1062 173.011 55.5843 111.4768 -75.7298 28.4549 -140.3275 32.4658 136.6506 -119.9885 27.5532 134.3603 31.1622 178.704 -74.489 139.3706 -73.0877 33.7194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1279.9058721070 42 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= 476 RedAO= T EigKep= 1.28D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 54 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00073 0.00124 0.00198 0.00243 0.00316 0.00343 0.00407 0.00425 0.00489 0.00506 0.00515 0.00591 0.00634 0.00688 0.00714 0.00798 0.00940 0.00976 0.01068 0.01140 0.01205 0.01229 0.01439 0.01503 0.01676 0.01792 0.01880 0.02004 0.02252 0.02442 0.02580 0.02837 0.02986 0.03127 0.03348 0.03552 0.03627 0.03707 0.03984 0.04035 0.04283 0.04428 0.04571 0.04711 0.04906 0.04951 0.04967 0.05179 0.05230 0.05290 0.05448 0.05546 0.05642 0.05726 0.05807 0.05933 0.06038 0.06079 0.06190 0.06241 0.06366 0.06459 0.06534 0.06630 0.06712 0.06801 0.06899 0.07086 0.07157 0.07209 0.07255 0.07532 0.07738 0.07825 0.08178 0.08302 0.08498 0.08600 0.09009 0.09438 0.09749 0.09871 0.10178 0.10786 0.11254 0.11877 0.12200 0.12528 0.14763 0.17833 0.22449 0.40760 0.42919 0.44189 0.45354 0.46238 0.46673 0.47776 0.48167 0.48804 0.48909 0.49204 0.49891 0.50076 0.50287 0.50562 0.51024 0.51617 0.51702 0.52423 0.54470 0.54858 0.54896 0.54945 0.55030 0.55032 0.55073 0.55537 0.55961 -2.82894805e-09 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 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 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 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-3.06939 0.66120 -1.21525 1.79152 -2.08999 0.02335 -0.07647 2.32520 -1.84465 0.11445 -1.69310 2.47823 1.99647 0.18892 -1.92294 1.63958 -0.17342 -0.28951 -2.10252 1.55482 -0.32570 -0.19191 -1.76567 2.15637 1.66762 0.09385 -2.26728 -2.77018 0.17668 -1.52014 -1.53177 0.52027 2.86395 -1.36720 -2.60677 -0.91479 1.03280 -0.70898 0.98300 2.93059 -2.19380 1.69833 -0.20881 -0.46538 -2.85643 1.51961 1.14206 -0.81122 -1.65898 1.37684 -0.32363 0.18808 -3.05929 1.52344 -1.00827 2.89745 0.77569 1.54643 -1.25965 0.48858 -2.76421 0.71289 2.46112 -2.14655 0.51756 2.42098 0.48750 -3.13157 -1.22815 2.35967 -1.25940 0.64402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001695 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.209389e-09 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 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 2 5 40 42 10 12 38 5 8 18 7 9 34 20 32 29 11 22 13 40 15 16 31 35 18 19 27 21 22 38 24 25 37 32 29 27 28 36 30 31 33 34 36 37 41 39 41 1.7909 1.8795 0.9827 0.9652 0.9822 0.9835 1.7965 0.9765 0.9823 1.859 0.9858 0.9781 1.7205 1.7717 1.7626 1.8436 0.9651 1.8192 0.9649 1.8133 0.9664 0.9777 1.7778 1.8426 0.9769 0.9746 1.769 0.9828 0.9812 1.7799 0.9777 0.9782 1.8039 1.869 1.8456 0.9864 0.965 1.7725 0.9648 0.9854 0.965 0.9921 0.9842 0.9835 1.8113 0.9826 0.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 40 12 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 7 7 21 24 24 25 23 27 27 28 9 9 9 25 25 30 8 8 8 24 24 33 16 16 16 36 36 37 3 3 3 21 21 39 1 1 1 1 1 1 3 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 5 40 42 40 42 42 38 8 18 18 9 34 34 11 22 22 13 40 40 16 31 31 35 19 27 27 21 22 22 25 37 37 29 28 36 36 25 30 31 30 31 31 24 33 34 33 34 34 36 37 41 37 41 41 21 39 41 39 41 41 103.3333 112.4441 117.2381 95.8624 120.0891 106.0073 158.0337 108.2999 108.9693 142.6084 104.492 104.9096 102.2244 105.0953 103.4499 108.1269 106.4972 97.0877 121.6313 104.5635 104.5052 99.3096 166.5448 102.7746 105.6083 105.7806 99.9026 106.475 103.9555 103.8242 109.4848 96.3998 167.4335 105.2213 105.0789 111.089 89.3631 125.4691 102.0881 127.3978 101.661 106.5342 102.5847 119.2922 112.924 118.9696 94.2858 106.2211 149.6707 103.0886 75.7376 106.6837 93.3451 100.0445 115.2258 91.5423 123.0199 103.279 113.652 104.0684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 35 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 41 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 38 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 6 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 -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 -2 176.7312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.1075 177.1749 185.4282 170.7661 166.4012 174.2259 175.9849 177.0067 178.5985 169.9076 180.5086 173.32 180.3464 168.5117 176.1687 183.7712 156.2966 177.5779 167.6203 176.6941 174.4609 177.204 177.6151 168.6481 177.8752 185.0684 187.696 177.6677 190.1238 188.103 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 2 2 40 40 42 42 5 5 40 40 42 42 2 2 5 5 42 42 38 38 12 12 12 5 5 8 8 5 5 5 18 18 18 9 9 34 34 7 7 7 34 34 34 7 7 7 9 9 9 2 2 11 11 15 31 15 15 15 16 16 16 14 14 14 18 18 19 19 7 7 7 22 22 22 25 25 25 37 37 37 24 37 24 24 24 25 25 25 23 23 23 27 27 27 28 28 28 16 16 16 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 35 35 35 35 35 35 35 35 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 38 38 38 17 17 17 17 32 32 32 32 32 32 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 16 16 29 29 29 29 29 29 35 35 35 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 25 25 35 35 35 35 35 35 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 38 38 8 18 8 18 8 18 11 22 11 22 11 22 3 13 3 13 3 13 13 40 21 39 41 19 27 19 27 24 33 34 24 33 34 21 22 21 22 25 30 31 25 30 31 8 24 33 8 24 33 7 21 7 21 35 35 9 25 30 9 25 30 36 37 41 28 36 28 36 3 39 41 3 39 41 8 33 34 8 33 34 29 29 16 36 41 16 36 41 9 30 31 16 37 41 16 37 41 3 21 39 3 21 39 3 21 -27.275 142.8079 -140.0754 30.0075 111.874 -78.043 65.9409 -46.7572 167.3451 54.647 -69.1245 178.1774 -49.6057 63.0989 53.7485 166.4531 175.6516 -71.6438 -165.7009 -39.6855 97.3309 -8.1361 -116.0453 -35.3551 -143.2254 134.1882 26.3179 150.5572 -76.8987 52.4125 -17.6307 114.9134 -115.7755 -68.3467 -175.8636 37.8872 -69.6297 102.6476 -119.7492 1.3346 -4.382 133.2212 -105.695 6.558 -97.0043 141.9881 114.3887 10.8264 -110.1812 93.9152 -9.967 -16.6201 -120.5024 89.0847 -18.663 -10.999 -101.1676 123.5499 95.5452 5.3766 -129.9058 -158.7148 10.1268 -87.0921 -87.7617 29.8091 164.092 -78.3372 -149.3516 -52.4092 59.1802 -40.6063 56.3361 167.9256 -125.6973 97.3072 -11.9676 -26.6648 -163.6604 87.0649 65.442 -46.4749 -95.0539 78.885 -18.5457 10.776 -175.2851 87.2842 -57.7747 166.0093 44.4385 88.609 -72.1699 27.9957 -158.3752 40.846 141.0115 -122.9928 29.6495 138.7131 27.9255 -179.4321 -70.3686 135.1947 -72.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0444175681 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.597,-3.2496,-1.4815;1.7532,-3.412,-.1449;1.3849,-.5642,-2.2961;-1.8739,-1.9289,-1.1219;-1.0453,-2.4386,-1.1824;.0695,-.6968,3.0462;.868,-.7706,2.4713;-1.8925,-1.5598,-.2175;.0352,.2482,3.2818;2.3861,-3.4291,.6028;1.9175,-3.8914,1.3043;1.5991,-1.2217,-2.9875;2.5605,-1.2617,-3.0018;1.7629,2.905,1.4795;2.2735,2.0996,1.3456;1.1458,2.9224,.7269;-1.6818,-.1605,-3.1973;-1.7558,-.7381,-2.4042;-.8263,-.3856,-3.576;2.2024,-.7877,1.3869;1.7504,-.3821,.6206;2.3152,-1.7275,1.1306;-2.1481,2.0135,1.4811;-2.2032,1.0413,1.4047;-1.5281,2.1457,2.2215;-1.49,2.5361,-2.8399;-1.5746,1.5605,-2.9373;-2.3908,2.8464,-2.7072;-.0494,2.1046,3.3483;.0256,2.6361,4.1467;.6506,2.43,2.7375;-2.018,-.7888,1.4002;-2.7366,-1.1855,1.9031;-1.2273,-.8166,2.0033;-.2979,2.6035,-.4331;-.729,2.6774,-1.3186;-1.0209,2.4057,.2071;.786,.2023,-.7741;.0134,-.3682,-.697;.9977,-2.5859,-2.0909;.4216,1.1187,-.654;.5075,-4.0558,-2.0002; 0.000000 1.774755 0.000000 2.914781 3.587982 0.000000 2.824688 4.038561 3.723071 0.000000 1.855861 3.139303 3.264905 0.974718 0.000000 5.224531 4.515604 5.503524 4.761120 4.707176 0.000000 4.673744 3.821666 4.799817 4.665969 4.448852 0.986764 0.000000 3.263539 4.089862 4.006650 0.977004 1.555963 3.904621 3.933591 0.000000 5.936259 5.300060 5.796072 5.270387 5.321158 0.974509 1.545439 4.385183 0.000000 2.752728 0.979748 4.196857 4.834545 3.992761 4.336205 3.586561 4.740626 5.121132 0.000000 3.149083 1.535295 4.931294 4.910483 4.131871 4.081065 3.493245 4.718952 4.958803 0.962084 0.000000 2.717500 3.591909 0.977892 4.005352 3.425246 6.246740 5.526029 4.469768 6.626501 4.287434 5.064487 0.000000 3.180924 3.665709 1.538317 4.862395 4.206739 6.565267 5.749808 5.260218 6.938273 4.209601 5.086425 0.962263 0.000000 6.928661 6.522551 5.141325 6.584894 6.597381 4.277357 3.910868 6.014686 3.645828 6.424766 6.800475 6.083633 6.170823 0.000000 6.278299 5.733229 4.598607 6.286373 6.164390 3.945854 3.388297 5.761064 3.490899 5.579450 6.001721 5.501042 5.502727 0.963001 0.000000 6.578127 6.422893 4.620823 6.005976 6.098023 4.431258 4.093669 5.496617 3.861574 6.472607 6.881641 5.583548 5.780225 0.973395 1.526945 0.000000 4.204676 5.629276 3.221803 2.733382 3.107206 6.506650 6.245589 3.298712 6.715189 6.455399 6.865829 3.454692 4.387247 6.567821 6.433570 5.735792 0.000000 3.562964 4.956550 3.147423 1.753898 2.211186 5.748062 5.536791 2.339929 6.042382 5.782627 6.098347 3.439496 4.388835 6.382524 6.192632 5.623352 0.983947 0.000000 3.822920 5.252126 2.561076 3.082496 3.161005 6.689740 6.291931 3.714129 6.940624 6.086356 6.605773 2.632075 3.545005 6.564253 6.325055 5.774639 0.962322 1.536724 0.000000 4.106873 3.071695 3.779324 4.920673 4.458031 2.703864 1.719489 4.465254 3.059428 2.761412 3.117864 4.437155 4.428754 3.719951 2.888462 3.913678 6.041199 5.481115 5.827941 0.000000 3.737914 3.125143 2.945173 4.308670 3.910955 2.967864 2.086769 3.919184 3.228130 3.112646 3.579244 3.707625 3.814663 3.397478 2.637777 3.360997 5.138653 4.644309 4.924456 0.977821 0.000000 3.477392 2.186404 3.736483 4.760548 4.141014 3.126511 2.192548 4.421529 3.705260 1.782965 2.207018 4.210431 4.165809 4.678351 3.833335 4.811634 6.096098 5.481485 5.815590 0.980622 1.545719 0.000000 6.634266 6.877553 5.778770 4.732226 5.303947 3.835787 4.222460 3.964775 3.335530 7.138114 7.171412 6.669126 7.279697 4.011341 4.424523 3.499177 5.179919 4.777097 5.751269 5.175206 4.655930 5.834297 0.000000 5.880800 6.155229 5.398940 3.913418 4.488188 3.298591 3.722003 3.081257 3.027024 6.456747 6.428259 6.234671 6.885774 4.382822 4.600474 3.900421 4.784884 4.227785 5.360922 4.770229 4.274561 5.306343 0.976761 0.000000 6.880289 6.874272 6.019820 5.282141 5.730242 3.363419 3.782739 4.451146 2.677481 7.001434 7.011494 6.946461 7.457192 3.458032 3.901490 3.160128 5.891187 5.455746 6.364819 4.818544 4.438616 5.564428 0.974711 1.530558 0.000000 6.298804 7.291170 4.262906 4.799504 5.262375 6.894189 6.686057 4.880077 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7.555242 7.607989 8.367462 8.871614 3.260189 3.720189 3.654701 8.244393 7.645358 8.388233 5.022778 5.047684 5.884915 3.523685 3.935619 2.549493 7.280986 7.538701 7.576569 0.964800 0.000000 7.256895 6.724078 5.954543 5.765840 6.241084 3.140442 3.176654 5.277518 2.265119 6.546302 6.763062 6.925177 7.377672 1.777759 2.225996 2.163031 7.010034 6.484218 7.053129 3.875598 3.733531 4.802747 3.111338 3.498690 2.261069 6.080908 6.308959 6.516985 0.985429 1.563025 0.000000 4.889245 4.893109 5.325220 2.729382 3.259123 2.707128 3.099194 1.762642 3.033076 5.125688 4.931677 5.926600 6.789531 5.313944 5.129458 5.006168 5.192535 4.261148 5.531354 4.254812 3.980642 4.412037 2.833833 1.868961 3.106340 5.867263 5.484170 6.073521 4.093530 4.925477 4.483029 0.000000 5.420804 5.407968 6.187947 3.354221 3.811142 3.171538 3.722895 2.388036 3.555860 5.617762 5.273404 6.725665 7.609328 6.181710 6.012680 5.910549 5.874861 4.923631 6.271073 5.014718 4.842852 5.088999 3.431444 2.484247 3.703233 6.655999 6.252788 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0.3434298 0.2869238 0.2148235 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= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.23D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -1.29442285e+00 -1.18468969e+00 7.04500140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 -0.000833271 0.000956000 0.001867700 -0.002122094 -0.000137133 -0.002697343 -0.000803086 0.002431437 0.002562626 -0.001780025 0.000618746 -0.002129059 0.002866286 -0.002057500 -0.000663353 -0.000225292 -0.001914915 0.001447062 0.001230137 -0.000208157 -0.000089801 -0.000643829 0.001313140 0.003616195 -0.000233513 0.003156017 0.000693256 0.003148388 0.000677188 0.000632192 -0.001026689 -0.002131284 0.002646432 -0.002122717 -0.000947261 -0.002377248 0.003261281 -0.000223394 -0.000737185 0.000480203 0.001786608 0.001349553 0.002555226 -0.002675145 -0.000251255 -0.002622939 -0.000176487 -0.003082744 -0.002042112 0.001772590 -0.000838066 -0.000408053 -0.001476936 0.001727875 0.003549483 -0.001001933 -0.001701507 0.002291247 0.000836309 0.002181307 -0.000975867 0.001743329 -0.002717880 0.000551032 -0.001272925 -0.000561093 -0.002088910 0.001799207 -0.001157474 -0.000593331 -0.003093270 -0.000182745 0.002303775 0.000364392 0.002538254 0.001848120 0.001425386 -0.001292468 -0.000323778 -0.002301037 -0.000599385 -0.003184375 0.001853809 -0.000084030 -0.002342254 -0.002121638 -0.000181117 0.000051976 0.001310213 0.002479237 0.001092634 0.001027244 -0.000648274 0.000236140 0.001147131 -0.002823645 -0.002271817 -0.001253528 0.001214354 -0.000305952 -0.000144429 0.000435621 0.001778561 0.002842468 0.000724807 0.000058716 0.000023621 0.000734736 -0.000525965 0.000510664 0.000250063 0.002647193 0.000257706 -0.000339793 -0.003097963 -0.002707702 0.000106512 0.000410540 0.000926742 -0.000904739 0.000555860 -0.000205884 0.000070723 -0.000342966 -0.002729389 -0.001218307 0.003616195 0.001697934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74077847205 -1070.74078968254 -0.000011210482 -1070.74078974493 -0.000000062397 -1070.74078979302 -0.000000048083 -1070.74078979795 -0.000000004939 -1070.74078979800 -0.000000000050 -1070.74078979806 -0.000000000056 -1070.74078980 7 1.067076420112e+03 -5.095098675625e+03 1.675097299007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT59135.300S Tue Nov 5 11:12:08 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 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 H H -0.749458 0.412274 0.375472 -0.786036 0.371203 -0.790371 0.422377 0.402648 0.377945 -0.719357 0.306281 -0.717211 0.326183 -0.659554 0.311110 0.372485 -0.719626 0.419851 0.306682 -0.858728 0.387897 0.443540 -0.739644 0.382889 0.363833 -0.727704 0.416044 0.308960 -0.772040 0.353164 0.413150 -0.787351 0.335421 0.440034 -0.954093 0.481975 0.428071 -0.754747 0.314727 0.435077 0.492292 0.334335 -0.00000 -19.13262 -19.13089 -19.12900 -19.12769 -19.12755 -19.12294 -19.12199 -19.11909 -19.11868 -19.11846 -19.11505 -19.11376 -19.11151 -19.10872 -1.03105 -1.02596 -1.02010 -1.01961 -1.01467 -1.01285 -1.01092 -1.00814 -1.00761 -1.00276 -0.99792 -0.99244 -0.99134 -0.98566 -0.55430 -0.54412 -0.54110 -0.53848 -0.53660 -0.53362 -0.53133 -0.52944 -0.52679 -0.52483 -0.52204 -0.51918 -0.51730 -0.51614 -0.44151 -0.43945 -0.42787 -0.42078 -0.41519 -0.40945 -0.40411 -0.39981 -0.39632 -0.39249 -0.38451 -0.38023 -0.37461 -0.36615 -0.33281 -0.33020 -0.32804 -0.32716 -0.32568 -0.32533 -0.32164 -0.32083 -0.32054 -0.31802 -0.31717 -0.31549 -0.31427 -0.31010 -0.00168 0.02558 0.03234 0.04212 0.05504 0.06360 0.06981 0.07776 0.09082 0.09329 0.10176 0.10362 0.10889 0.11875 0.12293 0.12476 0.12800 0.13600 0.13990 0.14807 0.15149 0.15743 0.15966 0.16296 0.16721 0.17105 0.17346 0.17584 0.17675 0.18679 0.19113 0.19875 0.20274 0.20498 0.20779 0.21257 0.21437 0.21694 0.21967 0.22828 0.23039 0.23474 0.24353 0.24427 0.24980 0.25148 0.25291 0.25696 0.25981 0.26426 0.26689 0.27154 0.27528 0.27871 0.28107 0.28462 0.28658 0.28957 0.29401 0.29907 0.30083 0.30490 0.31000 0.31313 0.31463 0.31742 0.32638 0.32836 0.36130 0.37407 0.38174 0.38453 0.41430 0.41955 0.43140 0.45227 0.45814 0.46134 0.46303 0.47842 0.49158 0.49927 0.51379 0.51693 0.52452 0.53335 0.53764 0.54874 0.55660 0.56158 0.56559 0.57423 0.57778 0.58374 0.59107 0.59985 0.60952 0.61637 0.62169 0.62536 0.62914 0.63947 0.64596 0.65349 0.66113 0.66545 0.67677 0.68347 0.69699 0.70723 0.70825 0.74868 0.93204 0.94940 0.95270 0.96026 0.96546 0.97348 0.98813 0.99316 0.99777 1.00334 1.01079 1.01601 1.01781 1.02247 1.02500 1.02791 1.04198 1.04468 1.04904 1.05212 1.05953 1.06400 1.07423 1.07799 1.07890 1.08527 1.09116 1.09631 1.10583 1.11026 1.11428 1.11924 1.12424 1.13111 1.13468 1.13838 1.15130 1.15454 1.16748 1.17761 1.18724 1.19287 1.24113 1.25292 1.25855 1.26822 1.27741 1.28425 1.28885 1.29342 1.30058 1.31044 1.31267 1.31617 1.32766 1.33178 1.33801 1.34700 1.36136 1.37666 1.38045 1.38147 1.39414 1.39751 1.40377 1.40829 1.41022 1.42458 1.42618 1.43131 1.45432 1.46388 1.47034 1.48171 1.49227 1.49757 1.50243 1.52179 1.52706 1.53706 1.55109 1.56056 1.57368 1.57970 1.60121 1.60727 1.60939 1.61948 1.62594 1.64617 1.65498 1.65962 1.67033 1.68607 1.69879 1.71372 1.71698 1.72631 1.73005 1.73551 1.75150 1.75850 1.76667 1.78060 1.80206 1.80471 1.81997 1.83473 1.84185 1.85781 1.87826 1.89471 2.02718 2.03136 2.03413 2.04309 2.04628 2.05222 2.08846 2.19902 2.21203 2.21928 2.24495 2.26314 2.27314 2.28161 2.31193 2.32104 2.33640 2.35151 2.35894 2.36798 2.37960 2.39895 2.41146 2.42114 2.43069 2.46384 2.47820 2.49290 2.54063 2.54534 2.55297 2.57150 2.58247 2.59233 2.64735 2.66696 2.68093 2.69235 2.70090 2.72162 2.72469 2.72970 2.74824 2.75379 2.76044 2.77769 2.78940 2.80093 2.81747 2.83093 2.83939 2.85352 2.86269 2.88405 2.90180 2.91918 3.06915 3.07601 3.07918 3.08375 3.08835 3.09069 3.09778 3.10187 3.10487 3.10916 3.11376 3.11585 3.11966 3.12629 3.13334 3.14071 3.15151 3.15372 3.15507 3.15929 3.16265 3.16623 3.17803 3.18827 3.18871 3.19222 3.20544 3.21607 3.29986 3.30757 3.30822 3.31374 3.31831 3.32089 3.32267 3.32738 3.34031 3.35549 3.35668 3.37156 3.37798 3.40362 3.69195 3.69426 3.69673 3.70242 3.71541 3.72076 3.72822 3.73146 3.73490 3.74242 3.75382 3.76150 3.79391 3.82579 3.90019 3.90806 3.91280 3.92342 3.93088 3.93690 3.93818 3.94015 3.95092 3.95609 3.96348 3.97127 3.97761 4.03795 4.99782 5.00663 5.01500 5.02053 5.02652 5.02760 5.03600 5.04933 5.05136 5.06504 5.07357 5.08034 5.08844 5.21409 5.37274 5.38679 5.39526 5.40634 5.41795 5.42432 5.44070 5.45127 5.46381 5.47033 5.48919 5.49575 5.51997 5.57119 5.64374 5.65185 5.66301 5.66454 5.66761 5.67695 5.68219 5.69816 5.71403 5.73408 5.74462 5.75527 5.76756 5.83998 49.88126 49.88897 49.89870 49.90531 49.91235 49.91522 49.92166 49.92705 49.93573 49.94779 49.96122 49.96338 49.97636 49.99392 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 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 H H -0.735254 0.408750 0.360427 -0.844544 0.390516 -0.781904 0.408316 0.448488 0.381990 -0.722434 0.308720 -0.719007 0.347350 -0.680897 0.323334 0.377773 -0.712642 0.371217 0.346742 -0.849601 0.392550 0.437264 -0.739645 0.371046 0.368704 -0.750814 0.418629 0.317061 -0.768799 0.360019 0.405918 -0.765722 0.346631 0.414765 -0.910707 0.472968 0.418667 -0.790856 0.407661 0.402784 0.420039 0.344498 -0.00000 -1.82185331e+00 -1.30920846e+00 1.27825609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6307 -3.3277 3.2490 6.5630 -76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564 19.7607 -18.9237 -0.8369 8.0101 6.2118 -12.1564 -18.9208 13.0890 43.0488 -16.0452 -67.7183 -26.8879 -35.4715 -20.6576 72.5867 30.6135 -2133.0445 -2425.9213 -987.2896 103.5261 9.1577 137.1003 -2.8501 180.9171 -107.0878 -1098.4965 -714.1032 -653.1258 -114.1186 -83.6163 -56.2417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7407898 1.492E-9 3.35E-6 -7.8428419,6.1878465,1.6549954,2.8603267,-13.6568428,9.9803514 C01 [X(H28O14)] -0.4377294 -2.5060273 -0.4419671 -0.000000148 0.000002661 0.000000191 -0.000005543 -0.000002265 -0.000002978 0.000002147 0.000000431 0.000003204 -0.000002427 0.000003208 0.000004977 -0.000006757 0.000006390 0.000000314 0.000000510 0.000000987 -0.000000473 0.000000986 -0.000003699 -0.000000491 0.000002008 0.000000686 -0.000004124 0.000005626 -0.000002872 0.000003256 -0.000002982 -0.000007445 -0.000005015 -0.000001102 0.000000262 -0.000002043 -0.000006913 -0.000003590 -0.000004610 -0.000003549 -0.000001429 -0.000002324 0.000007169 0.000001738 -0.000004051 0.000002057 -0.000003889 -0.000000050 0.000000383 -0.000002512 0.000000693 -0.000003892 0.000003157 -0.000000046 -0.000001102 0.000001233 0.000003762 -0.000003780 -0.000000892 0.000000296 0.000004397 -0.000001497 -0.000007027 0.000000410 -0.000005162 0.000001440 -0.000002797 0.000000324 -0.000000712 0.000001890 0.000002437 0.000003897 0.000001419 -0.000000510 0.000003607 0.000006725 0.000001725 -0.000002848 -0.000003299 -0.000002594 -0.000000801 -0.000002613 0.000005204 0.000002457 0.000000729 0.000004176 0.000004287 0.000006036 -0.000000075 0.000000512 0.000007911 -0.000004379 0.000002608 0.000000919 -0.000000881 0.000000321 -0.000000761 0.000000468 -0.000001644 0.000000842 0.000003497 0.000005694 0.000005320 -0.000000880 0.000003017 0.000004665 -0.000001248 -0.000003799 0.000000311 0.000004592 0.000007031 0.000002474 0.000000582 0.000001970 -0.000003613 -0.000000381 -0.000005072 -0.000002193 0.000001640 0.000001010 -0.000005799 0.000000646 -0.000006511 -0.000002403 0.000001067 0.000001737 -0.000003261 -0.000000909 -0.000001668 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6051,-3.3001,-1.624;1.6519,-3.474,-.1813;1.3337,-.4888,-2.3471;-1.4174,-1.5064,-.8757;-.8469,-2.291,-.9869;.1115,-.5817,3.2507;.8651,-.6828,2.6234;-1.6733,-1.4426,.0705;.0508,.3819,3.4071;2.2282,-3.4873,.6139;1.7479,-4.0152,1.2636;1.3308,-1.0829,-3.1309;2.1793,-.9573,-3.573;1.7311,2.7414,1.4089;2.1705,1.8888,1.2908;1.0858,2.7891,.676;-1.3858,-.2316,-3.3853;-1.5518,-.6212,-2.5049;-.4559,-.4693,-3.5542;2.1576,-.808,1.418;1.7112,-.3918,.6477;2.2183,-1.756,1.1726;-2.1878,1.8825,1.5391;-2.2665,.908,1.5396;-1.5564,2.0664,2.2633;-1.3638,2.4943,-2.9886;-1.3977,1.5203,-3.1404;-2.2768,2.7956,-3.0713;-.1036,2.2189,3.3911;-.0168,2.7948,4.1604;.6094,2.4805,2.7632;-2.085,-.9443,1.7104;-2.7559,-1.4366,2.1991;-1.2943,-.8867,2.3067;-.3906,2.6836,-.4215;-.7783,2.6819,-1.3261;-1.1043,2.3978,.192;.8067,.1912,-.77;-.0009,-.3686,-.7683;.9364,-2.6166,-2.2477;.4634,1.1056,-.6695;.449,-4.0911,-2.1545; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF383 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6051,-3.3001,-1.624;1.6519,-3.474,-.1813;1.3337,-.4888,-2.3471;-1.4174,-1.5064,-.8757;-.8469,-2.291,-.9869;.1115,-.5817,3.2507;.8651,-.6828,2.6234;-1.6733,-1.4426,.0705;.0508,.3819,3.4072;2.2282,-3.4873,.6139;1.7479,-4.0152,1.2636;1.3308,-1.0829,-3.1309;2.1793,-.9573,-3.573;1.7311,2.7414,1.4089;2.1705,1.8888,1.2908;1.0858,2.7891,.676;-1.3858,-.2316,-3.3853;-1.5518,-.6212,-2.5049;-.4559,-.4693,-3.5542;2.1576,-.808,1.418;1.7112,-.3918,.6477;2.2183,-1.756,1.1726;-2.1878,1.8825,1.5391;-2.2665,.908,1.5396;-1.5564,2.0664,2.2633;-1.3638,2.4943,-2.9886;-1.3977,1.5203,-3.1404;-2.2768,2.7956,-3.0713;-.1036,2.2189,3.3911;-.0168,2.7948,4.1604;.6094,2.4805,2.7632;-2.085,-.9443,1.7104;-2.7559,-1.4366,2.1991;-1.2943,-.8867,2.3067;-.3906,2.6836,-.4215;-.7783,2.6819,-1.3261;-1.1043,2.3978,.192;.8067,.1912,-.77;-.0009,-.3686,-.7683;.9364,-2.6166,-2.2477;.4634,1.1056,-.6695;.449,-4.0911,-2.1545; Optimization 14H2O CONF383 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF383/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 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 2 5 40 42 10 12 38 5 8 18 7 9 34 20 32 29 11 22 13 40 15 16 31 35 18 19 27 21 22 38 24 25 37 32 29 27 28 36 30 31 33 34 36 37 41 39 41 1.7909 1.8795 0.9827 0.9652 0.9822 0.9835 1.7965 0.9765 0.9823 1.859 0.9858 0.9781 1.7205 1.7717 1.7626 1.8436 0.9651 1.8192 0.9649 1.8133 0.9664 0.9777 1.7778 1.8426 0.9769 0.9746 1.769 0.9828 0.9812 1.7799 0.9777 0.9782 1.8039 1.869 1.8456 0.9864 0.965 1.7725 0.9648 0.9854 0.965 0.9921 0.9842 0.9835 1.8113 0.9826 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 40 12 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 7 7 21 24 24 25 23 27 27 28 9 9 9 25 25 30 8 8 8 24 24 33 16 16 16 36 36 37 3 3 3 21 21 39 1 1 1 1 1 1 3 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 5 40 42 40 42 42 38 8 18 18 9 34 34 11 22 22 13 40 40 16 31 31 35 19 27 27 21 22 22 25 37 37 29 28 36 36 25 30 31 30 31 31 24 33 34 33 34 34 36 37 41 37 41 41 21 39 41 39 41 41 103.3333 112.4441 117.2381 95.8624 120.0891 106.0073 158.0337 108.2999 108.9693 142.6084 104.492 104.9096 102.2244 105.0953 103.4499 108.1269 106.4972 97.0877 121.6313 104.5635 104.5052 99.3096 166.5448 102.7746 105.6083 105.7806 99.9026 106.475 103.9555 103.8242 109.4848 96.3998 167.4335 105.2213 105.0789 111.089 89.3631 125.4691 102.0881 127.3978 101.661 106.5342 102.5847 119.2922 112.924 118.9696 94.2858 106.2211 149.6707 103.0886 75.7376 106.6837 93.3451 100.0445 115.2258 91.5423 123.0199 103.279 113.652 104.0684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 35 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 35 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 41 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 41 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 38 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 38 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 6 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 6 -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 -2 176.7312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.1075 177.1749 185.4282 170.7661 166.4012 174.2259 175.9849 177.0067 178.5985 169.9076 180.5086 173.32 180.3464 168.5117 176.1687 183.7712 156.2966 177.5779 167.6203 176.6941 174.4609 177.204 177.6151 168.6481 177.8752 185.0684 187.696 177.6677 190.1238 188.103 172.7642 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 2 2 40 40 42 42 5 5 40 40 42 42 2 2 5 5 42 42 38 38 12 12 12 5 5 8 8 5 5 5 18 18 18 9 9 34 34 7 7 7 34 34 34 7 7 7 9 9 9 2 2 11 11 15 31 15 15 15 16 16 16 14 14 14 18 18 19 19 7 7 7 22 22 22 25 25 25 37 37 37 24 37 24 24 24 25 25 25 23 23 23 27 27 27 28 28 28 16 16 16 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 38 38 38 17 17 17 17 32 32 32 32 32 32 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 16 16 29 29 29 29 29 29 35 35 35 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 25 25 35 35 35 35 35 35 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 8 18 8 18 8 18 11 22 11 22 11 22 3 13 3 13 3 13 13 40 21 39 41 19 27 19 27 24 33 34 24 33 34 21 22 21 22 25 30 31 25 30 31 8 24 33 8 24 33 7 21 7 21 35 35 9 25 30 9 25 30 36 37 41 28 36 28 36 3 39 41 3 39 41 8 33 34 8 33 34 29 29 16 36 41 16 36 41 9 30 31 16 37 41 16 37 41 3 21 39 3 21 39 3 21 39 -27.275 142.8079 -140.0754 30.0075 111.874 -78.043 65.9409 -46.7572 167.3451 54.647 -69.1245 178.1774 -49.6057 63.0989 53.7485 166.4531 175.6516 -71.6438 -165.7009 -39.6855 97.3309 -8.1361 -116.0453 -35.3551 -143.2254 134.1882 26.3179 150.5572 -76.8987 52.4125 -17.6307 114.9134 -115.7755 -68.3467 -175.8636 37.8872 -69.6297 102.6476 -119.7492 1.3346 -4.382 133.2212 -105.695 6.558 -97.0043 141.9881 114.3887 10.8264 -110.1812 93.9152 -9.967 -16.6201 -120.5024 89.0847 -18.663 -10.999 -101.1676 123.5499 95.5452 5.3766 -129.9058 -158.7148 10.1268 -87.0921 -87.7617 29.8091 164.092 -78.3372 -149.3516 -52.4092 59.1802 -40.6063 56.3361 167.9256 -125.6973 97.3072 -11.9676 -26.6648 -163.6604 87.0649 65.442 -46.4749 -95.0539 78.885 -18.5457 10.776 -175.2851 87.2842 -57.7747 166.0093 44.4385 88.609 -72.1699 27.9957 -158.3752 40.846 141.0115 -122.9928 29.6495 138.7131 27.9255 -179.4321 -70.3686 135.1947 -72.163 36.9006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00019 0.00021 0.00037 0.00067 0.00083 0.00092 0.00127 0.00137 0.00157 0.00169 0.00187 0.00235 0.00257 0.00304 0.00329 0.00342 0.00381 0.00395 0.00422 0.00435 0.00468 0.00502 0.00535 0.00556 0.00572 0.00592 0.00623 0.00662 0.00681 0.00698 0.00712 0.00770 0.00804 0.00833 0.00860 0.00894 0.00916 0.00956 0.00971 0.01002 0.01008 0.01018 0.01060 0.01092 0.01121 0.01155 0.01174 0.01187 0.01241 0.01262 0.01294 0.01300 0.01336 0.01349 0.01353 0.01423 0.01435 0.01478 0.01514 0.01556 0.01574 0.01623 0.01666 0.01702 0.01754 0.01815 0.01841 0.01881 0.01930 0.02020 0.02278 0.02444 0.02599 0.03213 0.03654 0.03857 0.04039 0.04238 0.04513 0.04624 0.04767 0.04795 0.05167 0.05432 0.05653 0.05984 0.06545 0.06905 0.07400 0.08354 0.16078 0.35867 0.37194 0.39360 0.40889 0.41966 0.42595 0.42931 0.43643 0.43740 0.44188 0.44578 0.45048 0.45384 0.45677 0.46236 0.46558 0.47104 0.47171 0.47634 0.47916 0.48488 0.52236 0.52640 0.52677 0.52708 0.52763 0.52764 0.52788 Angle between quadratic step and forces= 76.29 degrees. 1 2 3 0.00101712 0.00000112 0.00000000 0.00000087 0.00000017 0.00000017 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 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 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 3.38433 3.55169 1.85708 1.82396 1.85607 1.85848 3.39489 1.84534 1.85632 3.51293 1.86284 1.84827 3.25133 3.34805 3.33091 3.48386 1.82380 3.43777 1.82346 3.42659 1.82628 1.84761 3.35948 3.48207 1.84612 1.84173 3.34285 1.85721 1.85415 3.36344 1.84755 1.84849 3.40887 3.53182 3.48764 1.86397 1.82359 3.34962 1.82321 1.86219 1.82367 1.87473 1.85986 1.85859 3.42283 1.85685 1.85555 1.80351 1.96252 2.04619 1.67312 2.09595 1.85018 2.75821 1.89019 1.90187 2.48899 1.82373 1.83102 1.78415 1.83426 1.80554 1.88717 1.85873 1.69450 2.12287 1.82498 1.82396 1.73328 2.90675 1.79375 1.84321 1.84622 1.74363 1.85834 1.81437 1.81207 1.91087 1.68249 2.92227 1.83646 1.83397 1.93887 1.55968 2.18985 1.78177 2.22351 1.77432 1.85937 1.79044 2.08204 1.97090 2.07641 1.64560 1.85391 2.61225 1.79924 1.32187 1.86198 1.62918 1.74611 2.01107 1.59771 2.14710 1.80256 1.98360 1.81634 3.08454 3.21328 3.09229 3.23633 2.98043 2.90425 3.04082 3.07152 3.08935 3.11713 2.96545 3.15047 3.02500 3.14764 2.94108 3.07472 3.20741 2.72789 3.09932 2.92553 3.08389 3.04492 3.09279 3.09997 2.94346 3.10451 3.23005 3.27591 3.10089 3.31829 3.28302 3.01530 -0.47604 2.49247 -2.44478 0.52373 1.95257 -1.36211 1.15089 -0.81607 2.92072 0.95377 -1.20645 3.10978 -0.86578 1.10128 0.93809 2.90516 3.06570 -1.25042 -2.89203 -0.69264 1.69874 -0.14200 -2.02537 -0.61706 -2.49975 2.34203 0.45933 2.62772 -1.34213 0.91477 -0.30771 2.00562 -2.02066 -1.19288 -3.06940 0.66126 -1.21527 1.79154 -2.09002 0.02329 -0.07648 2.32515 -1.84473 0.11446 -1.69304 2.47816 1.99646 0.18896 -1.92303 1.63913 -0.17396 -0.29008 -2.10316 1.55482 -0.32573 -0.19197 -1.76571 2.15635 1.66758 0.09384 -2.26728 -2.77010 0.17675 -1.52004 -1.53173 0.52027 2.86395 -1.36724 -2.60668 -0.91471 1.03289 -0.70871 0.98325 2.93085 -2.19383 1.69833 -0.20887 -0.46539 -2.85641 1.51957 1.14218 -0.81114 -1.65900 1.37680 -0.32368 0.18808 -3.05930 1.52340 -1.00836 2.89741 0.77560 1.54652 -1.25960 0.48862 -2.76417 0.71290 2.46112 -2.14663 0.51748 2.42100 0.48739 -3.13168 -1.22816 2.35959 -1.25948 0.64404 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00002 -0.00001 0.00003 0.00001 -0.00007 0.00022 -0.00080 0.00016 0.00066 -0.00024 0.00000 -0.00039 0.00043 0.00027 -0.00044 0.00009 -0.00002 0.00018 -0.00014 0.00001 -0.00002 0.00021 -0.00013 -0.00033 0.00016 -0.00001 -0.00018 0.00033 -0.00003 0.00007 -0.00010 -0.00017 0.00010 0.00005 0.00008 0.00004 0.00038 0.00010 -0.00008 -0.00012 -0.00001 -0.00012 0.00000 0.00006 0.00002 -0.00055 -0.00018 0.00021 0.00006 -0.00016 -0.00002 0.00002 -0.00024 0.00006 -0.00010 -0.00011 -0.00000 0.00005 0.00001 -0.00003 -0.00005 0.00124 0.00138 0.00024 0.00037 0.00001 0.00015 -0.00339 -0.00231 -0.00342 -0.00234 -0.00262 -0.00154 0.00113 0.00120 -0.00016 -0.00010 0.00060 0.00066 -0.00038 -0.00047 0.00052 0.00069 0.00062 -0.00044 -0.00065 -0.00030 -0.00052 0.00040 -0.00029 0.00042 0.00031 -0.00037 0.00034 0.00047 0.00064 0.00042 0.00059 -0.00033 0.00022 -0.00011 -0.00007 0.00048 0.00015 -0.00033 0.00003 0.00048 -0.00038 -0.00002 0.00042 0.00234 0.00247 0.00286 0.00299 -0.00114 -0.00075 0.00032 0.00012 -0.00058 0.00022 0.00002 -0.00068 0.00046 0.00068 0.00079 0.00037 0.00031 0.00036 0.00030 -0.00052 -0.00050 -0.00050 -0.00141 -0.00138 -0.00139 -0.00024 -0.00003 0.00003 -0.00022 -0.00000 0.00005 -0.00123 -0.00136 0.00013 0.00028 0.00011 0.00012 0.00027 0.00011 0.00120 0.00164 0.00141 -0.00007 -0.00008 -0.00017 -0.00009 -0.00010 -0.00019 0.00017 0.00013 -0.00000 0.00028 0.00024 0.00011 0.00027 0.00024 0.00011 -0.00022 0.00037 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00017 0.00012 -0.00019 0.00000 0.00032 0.00000 -0.00040 0.00000 0.00000 0.00019 -0.00008 -0.00000 0.00000 0.00008 -0.00002 -0.00001 0.00025 0.00001 -0.00002 -0.00003 -0.00007 0.00019 -0.00001 -0.00000 0.00017 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00007 0.00000 0.00001 -0.00131 0.00103 -0.00024 0.00016 0.00059 0.00002 -0.00010 -0.00002 -0.00042 0.00045 0.00000 -0.00025 0.00002 -0.00005 -0.00035 -0.00081 0.00002 0.00010 -0.00013 -0.00002 -0.00035 -0.00003 0.00015 0.00002 -0.00016 0.00020 0.00009 -0.00088 0.00004 -0.00002 0.00013 -0.00002 -0.00001 0.00003 0.00001 -0.00007 0.00022 -0.00080 0.00016 0.00066 -0.00024 0.00000 -0.00039 0.00043 0.00027 -0.00043 0.00009 -0.00002 0.00018 -0.00014 0.00001 -0.00002 0.00021 -0.00013 -0.00033 0.00016 -0.00001 -0.00018 0.00033 -0.00003 0.00007 -0.00010 -0.00017 0.00010 0.00005 0.00008 0.00004 0.00038 0.00010 -0.00008 -0.00012 -0.00001 -0.00012 0.00000 0.00006 0.00002 -0.00055 -0.00018 0.00021 0.00006 -0.00016 -0.00002 0.00002 -0.00024 0.00006 -0.00010 -0.00011 -0.00000 0.00005 0.00001 -0.00003 -0.00005 0.00124 0.00138 0.00024 0.00037 0.00001 0.00015 -0.00339 -0.00231 -0.00343 -0.00234 -0.00262 -0.00154 0.00113 0.00120 -0.00016 -0.00010 0.00060 0.00066 -0.00038 -0.00047 0.00052 0.00069 0.00062 -0.00044 -0.00065 -0.00030 -0.00052 0.00040 -0.00029 0.00042 0.00031 -0.00037 0.00034 0.00047 0.00064 0.00042 0.00059 -0.00033 0.00022 -0.00011 -0.00007 0.00048 0.00015 -0.00033 0.00003 0.00048 -0.00038 -0.00002 0.00042 0.00234 0.00247 0.00286 0.00299 -0.00114 -0.00075 0.00032 0.00012 -0.00058 0.00022 0.00002 -0.00068 0.00046 0.00068 0.00079 0.00037 0.00031 0.00036 0.00030 -0.00052 -0.00050 -0.00050 -0.00141 -0.00138 -0.00139 -0.00024 -0.00003 0.00003 -0.00022 -0.00000 0.00005 -0.00123 -0.00136 0.00013 0.00028 0.00011 0.00012 0.00027 0.00011 0.00120 0.00164 0.00141 -0.00007 -0.00008 -0.00017 -0.00009 -0.00010 -0.00019 0.00017 0.00013 -0.00000 0.00028 0.00024 0.00011 0.00027 0.00024 0.00011 3.38411 3.55206 1.85709 1.82396 1.85607 1.85849 3.39489 1.84532 1.85630 3.51293 1.86283 1.84829 3.25128 3.34822 3.33103 3.48367 1.82380 3.43809 1.82346 3.42619 1.82629 1.84761 3.35966 3.48199 1.84611 1.84173 3.34293 1.85719 1.85413 3.36369 1.84757 1.84848 3.40885 3.53175 3.48783 1.86396 1.82359 3.34979 1.82321 1.86218 1.82367 1.87474 1.85985 1.85859 3.42275 1.85685 1.85556 1.80219 1.96354 2.04595 1.67327 2.09654 1.85020 2.75811 1.89017 1.90145 2.48944 1.82373 1.83077 1.78417 1.83421 1.80519 1.88636 1.85875 1.69460 2.12274 1.82496 1.82361 1.73325 2.90691 1.79377 1.84305 1.84642 1.74372 1.85746 1.81441 1.81206 1.91100 1.68248 2.92225 1.83648 1.83398 1.93880 1.55990 2.18905 1.78194 2.22417 1.77408 1.85937 1.79005 2.08247 1.97117 2.07598 1.64568 1.85389 2.61243 1.79910 1.32188 1.86196 1.62939 1.74597 2.01074 1.59788 2.14710 1.80237 1.98393 1.81631 3.08461 3.21318 3.09212 3.23644 2.98048 2.90432 3.04086 3.07190 3.08945 3.11705 2.96533 3.15046 3.02488 3.14764 2.94114 3.07474 3.20687 2.72771 3.09953 2.92558 3.08373 3.04490 3.09281 3.09973 2.94353 3.10441 3.22995 3.27591 3.10094 3.31829 3.28298 3.01525 -0.47480 2.49385 -2.44454 0.52411 1.95258 -1.36196 1.14750 -0.81837 2.91730 0.95143 -1.20907 3.10824 -0.86465 1.10248 0.93793 2.90506 3.06629 -1.24976 -2.89240 -0.69311 1.69926 -0.14131 -2.02476 -0.61750 -2.50041 2.34172 0.45881 2.62811 -1.34243 0.91519 -0.30740 2.00525 -2.02032 -1.19241 -3.06876 0.66167 -1.21467 1.79121 -2.08980 0.02318 -0.07655 2.32563 -1.84458 0.11413 -1.69301 2.47864 1.99608 0.18893 -1.92260 1.64147 -0.17149 -0.28721 -2.10017 1.55368 -0.32648 -0.19165 -1.76559 2.15578 1.66780 0.09386 -2.26796 -2.76964 0.17743 -1.51925 -1.53136 0.52058 2.86430 -1.36695 -2.60720 -0.91521 1.03239 -0.71012 0.98187 2.92946 -2.19407 1.69830 -0.20884 -0.46560 -2.85642 1.51962 1.14095 -0.81250 -1.65887 1.37708 -0.32357 0.18820 -3.05903 1.52350 -1.00716 2.89904 0.77701 1.54644 -1.25968 0.48844 -2.76426 0.71280 2.46092 -2.14646 0.51761 2.42100 0.48767 -3.13144 -1.22805 2.35987 -1.25924 0.64414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.010491 0.001017 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.542620e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 12 12 14 14 14 16 17 17 17 20 20 21 23 23 23 24 25 26 26 26 29 29 32 32 35 35 35 38 38 2 5 40 42 10 12 38 5 8 18 7 9 34 20 32 29 11 22 13 40 15 16 31 35 18 19 27 21 22 38 24 25 37 32 29 27 28 36 30 31 33 34 36 37 41 39 41 1.7909 1.8795 0.9827 0.9652 0.9822 0.9835 1.7965 0.9765 0.9823 1.859 0.9858 0.9781 1.7205 1.7717 1.7626 1.8436 0.9651 1.8192 0.9649 1.8133 0.9664 0.9777 1.7778 1.8426 0.9769 0.9746 1.769 0.9828 0.9812 1.7799 0.9777 0.9782 1.8039 1.869 1.8456 0.9864 0.965 1.7725 0.9648 0.9854 0.965 0.9921 0.9842 0.9835 1.8113 0.9826 0.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 40 12 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 14 18 18 19 7 7 21 24 24 25 23 27 27 28 9 9 9 25 25 30 8 8 8 24 24 33 16 16 16 36 36 37 3 3 3 21 21 39 1 1 1 1 1 1 3 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 5 40 42 40 42 42 38 8 18 18 9 34 34 11 22 22 13 40 40 16 31 31 35 19 27 27 21 22 22 25 37 37 29 28 36 36 25 30 31 30 31 31 24 33 34 33 34 34 36 37 41 37 41 41 21 39 41 39 41 41 103.3333 112.4441 117.2381 95.8624 120.0891 106.0073 158.0337 108.2999 108.9693 142.6084 104.492 104.9096 102.2244 105.0953 103.4499 108.1269 106.4972 97.0877 121.6313 104.5635 104.5052 99.3096 166.5448 102.7746 105.6083 105.7806 99.9026 106.475 103.9555 103.8242 109.4848 96.3998 167.4335 105.2213 105.0789 111.089 89.3631 125.4691 102.0881 127.3978 101.661 106.5342 102.5847 119.2922 112.924 118.9696 94.2858 106.2211 149.6707 103.0886 75.7376 106.6837 93.3451 100.0445 115.2258 91.5423 123.0199 103.279 113.652 104.0684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 35 1 1 6 4 6 4 20 10 23 17 14 6 26 23 1 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 41 2 5 7 8 9 18 21 22 24 27 31 34 36 37 40 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 38 10 4 20 32 29 17 38 20 32 26 29 32 35 35 12 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 6 6 6 4 2 3 3 1 3 3 6 1 1 1 1 7 -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 -2 176.7312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.1075 177.1749 185.4282 170.7661 166.4012 174.2259 175.9849 177.0067 178.5985 169.9076 180.5086 173.32 180.3464 168.5117 176.1687 183.7712 156.2966 177.5779 167.6203 176.6941 174.4609 177.204 177.6151 168.6481 177.8752 185.0684 187.696 177.6677 190.1238 188.103 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 2 2 40 40 42 42 5 5 40 40 42 42 2 2 5 5 42 42 38 38 12 12 12 5 5 8 8 5 5 5 18 18 18 9 9 34 34 7 7 7 34 34 34 7 7 7 9 9 9 2 2 11 11 15 31 15 15 15 16 16 16 14 14 14 18 18 19 19 7 7 7 22 22 22 25 25 25 37 37 37 24 37 24 24 24 25 25 25 23 23 23 27 27 27 28 28 28 16 16 16 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 35 35 35 35 35 35 35 35 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 38 38 38 17 17 17 17 32 32 32 32 32 32 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 16 16 29 29 29 29 29 29 35 35 35 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 25 25 35 35 35 35 35 35 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 38 38 8 18 8 18 8 18 11 22 11 22 11 22 3 13 3 13 3 13 13 40 21 39 41 19 27 19 27 24 33 34 24 33 34 21 22 21 22 25 30 31 25 30 31 8 24 33 8 24 33 7 21 7 21 35 35 9 25 30 9 25 30 36 37 41 28 36 28 36 3 39 41 3 39 41 8 33 34 8 33 34 29 29 16 36 41 16 36 41 9 30 31 16 37 41 16 37 41 3 21 39 3 21 39 3 21 -27.275 142.8079 -140.0754 30.0075 111.874 -78.043 65.9409 -46.7572 167.3451 54.647 -69.1245 178.1774 -49.6057 63.0989 53.7485 166.4531 175.6516 -71.6438 -165.7009 -39.6855 97.3309 -8.1361 -116.0453 -35.3551 -143.2254 134.1882 26.3179 150.5572 -76.8987 52.4125 -17.6307 114.9134 -115.7755 -68.3467 -175.8636 37.8872 -69.6297 102.6476 -119.7492 1.3346 -4.382 133.2212 -105.695 6.558 -97.0043 141.9881 114.3887 10.8264 -110.1812 93.9152 -9.967 -16.6201 -120.5024 89.0847 -18.663 -10.999 -101.1676 123.5499 95.5452 5.3766 -129.9058 -158.7148 10.1268 -87.0921 -87.7617 29.8091 164.092 -78.3372 -149.3516 -52.4092 59.1802 -40.6063 56.3361 167.9256 -125.6973 97.3072 -11.9676 -26.6648 -163.6604 87.0649 65.442 -46.4749 -95.0539 78.885 -18.5457 10.776 -175.2851 87.2842 -57.7747 166.0093 44.4385 88.609 -72.1699 27.9957 -158.3752 40.846 141.0115 -122.9928 29.6495 138.7131 27.9255 -179.4321 -70.3686 135.1947 -72.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1282.2148471532 42 42 42 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) -0.0447340285 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.790908 0.000000 2.992765 3.701788 0.000000 2.805010 3.711425 3.281596 0.000000 1.879475 2.879630 3.138910 0.976512 0.000000 5.603248 4.745268 5.730431 4.496666 4.668772 0.000000 4.995804 4.034405 4.996265 4.258148 4.307100 0.985774 0.000000 3.393071 3.904748 3.974505 0.982322 1.587741 3.747017 3.679376 0.000000 6.259138 5.505342 5.959468 4.905537 5.220902 0.978063 1.552708 4.175464 0.000000 2.770869 0.982188 4.307948 4.408359 3.667369 4.458236 3.709606 4.438200 5.245350 0.000000 3.186798 1.545918 5.063986 4.570605 3.843230 4.291373 3.705870 4.443692 5.177796 0.965113 0.000000 2.777238 3.810574 0.983464 3.580185 3.286092 6.516325 5.786893 4.404894 6.821261 4.539801 5.299408 0.000000 3.429932 4.256148 1.561170 4.529085 4.198066 7.139973 6.340087 5.324739 7.419276 4.892098 5.738334 0.964931 0.000000 6.853151 6.416124 4.969886 5.759879 6.140913 4.130176 3.734964 5.557641 3.519048 6.298856 6.758194 5.949351 6.220963 0.000000 6.153873 5.585293 4.425740 5.393838 5.635816 3.766155 3.176894 5.230845 3.353007 5.418793 5.919135 5.393192 5.635260 0.966428 0.000000 6.526740 6.346788 4.465973 5.208099 5.683938 4.352051 3.986817 5.087847 3.784826 6.379768 6.861617 5.435433 5.769287 0.977712 1.537886 0.000000 4.059693 5.477782 2.922274 2.814908 3.206819 6.811800 6.432255 3.673111 6.969750 6.297124 6.763699 2.858215 3.643051 6.445022 6.245693 5.632679 0.000000 3.550288 4.878665 2.892869 1.858963 2.364210 5.991275 5.669627 2.705991 6.207045 5.677137 6.050538 2.985722 3.895492 6.115810 5.879028 5.357725 0.976922 0.000000 3.586703 4.984717 2.158732 3.028926 3.172159 6.829483 6.320868 3.945685 7.031527 5.803937 6.375056 1.935952 2.680029 6.302741 5.994372 5.557747 0.974602 1.524887 0.000000 4.227836 3.149828 3.867414 4.304607 4.124267 2.756165 1.771713 4.110249 3.132217 2.798249 3.236957 4.631592 4.993265 3.574935 2.699789 3.825992 5.996635 5.402239 5.627467 0.000000 3.852535 3.192316 3.020061 3.653935 3.580840 3.061169 2.168811 3.590560 3.312091 3.138533 3.675550 3.860038 4.284025 3.224409 2.413603 3.241893 5.087439 4.543018 4.728484 0.982792 0.000000 3.578708 2.259500 3.844001 4.180430 3.787396 3.183754 2.255583 4.056714 3.776475 1.819190 2.309412 4.445257 4.812418 4.529902 3.647018 4.710301 6.007253 5.387510 5.581159 0.981173 1.547156 0.000000 6.683130 6.811386 5.755517 4.231892 5.059299 3.779967 4.132336 3.671186 3.279135 7.013627 7.095653 6.556064 7.298521 4.014005 4.365300 3.504679 5.418654 4.798641 5.871317 5.112258 4.600943 5.725903 0.000000 5.996883 6.125151 5.478963 3.519081 4.316503 3.286551 3.675838 2.834690 3.022295 6.354327 6.358418 6.222353 7.027293 4.399926 4.550876 3.939797 5.131190 4.382665 5.578799 4.746747 4.278650 5.229197 0.977683 0.000000 6.970099 6.853158 6.011437 4.757850 5.482147 3.281645 3.681235 4.139437 2.594093 6.920056 6.993148 6.881186 7.560421 3.463174 3.855794 3.165908 6.100495 5.473484 6.440852 4.771831 4.396605 5.481676 0.978181 1.539393 0.000000 6.270018 7.252304 4.072679 4.524639 5.212786 7.111056 6.823200 4.995357 6.882535 7.852360 8.374808 4.480735 4.980799 5.383077 5.583070 4.417732 2.754721 3.158466 3.150755 6.536325 5.568462 6.943456 4.642563 4.882272 5.272817 0.000000 5.435624 6.557345 3.482260 3.780117 4.412087 6.895032 6.572230 4.377724 6.801771 7.233053 7.741512 3.771087 4.372692 5.654776 5.701107 4.726726 1.768963 2.239096 2.239820 6.232154 5.260290 6.512340 4.759471 4.799185 5.433479 0.986372 0.000000 6.896128 7.943183 4.934284 4.905651 5.680007 7.554936 7.375595 5.310124 7.294778 8.564440 9.020862 5.297219 5.847440 6.011516 6.295077 5.034763 3.171168 3.538483 3.769418 7.266583 6.316186 7.676764 4.700754 4.982347 5.432131 0.965004 1.550476 0.000000 7.490882 6.946504 6.505758 5.814640 6.329221 2.812350 3.153999 5.186270 1.843582 6.760988 6.842441 7.449552 7.987399 2.751058 3.113168 3.018555 7.319093 6.702798 7.455813 4.262407 4.199484 5.110099 2.808406 3.134453 1.845582 6.508860 6.695029 6.842391 0.000000 8.425733 7.805946 7.413031 6.769310 7.283424 3.499177 3.903014 6.117688 2.528607 7.555242 7.607989 8.367462 8.871614 3.260189 3.720189 3.654701 8.244393 7.645358 8.388233 5.022778 5.047684 5.884915 3.523685 3.935619 2.549493 7.280986 7.538701 7.576569 0.964800 0.000000 7.256895 6.724078 5.954543 5.765840 6.241084 3.140442 3.176654 5.277518 2.265119 6.546302 6.763062 6.925177 7.377672 1.777759 2.225996 2.163031 7.010034 6.484218 7.053129 3.875598 3.733531 4.802747 3.111338 3.498690 2.261069 6.080908 6.308959 6.516985 0.985429 1.563025 0.000000 4.889245 4.893109 5.325220 2.729382 3.259123 2.707128 3.099194 1.762642 3.033076 5.125688 4.931677 5.926600 6.789531 5.313944 5.129458 5.006168 5.192535 4.261148 5.531354 4.254812 3.980642 4.412037 2.833833 1.868961 3.106340 5.867263 5.484170 6.073521 4.093530 4.925477 4.483029 0.000000 5.420804 5.407968 6.187947 3.354221 3.811142 3.171538 3.722895 2.388036 3.555860 5.617762 5.273404 6.725665 7.609328 6.181710 6.012680 5.910549 5.874861 4.923631 6.271073 5.014718 4.842852 5.088999 3.431444 2.484247 3.703233 6.655999 6.252788 6.776246 4.671068 5.408672 5.194940 0.965043 0.000000 4.988302 4.643804 5.359347 3.244572 3.608369 1.720529 2.191972 2.335238 2.151617 4.694331 4.486759 6.041280 6.829437 4.808531 4.554083 4.672786 5.730303 4.825846 5.935328 3.565282 3.468437 3.792093 3.009281 2.180443 2.964991 6.283035 5.956073 6.591447 3.498342 4.315172 3.894888 0.992065 1.565370 0.000000 6.183968 6.491965 4.092106 4.337751 5.027343 4.939522 4.709595 4.348886 4.488993 6.783044 7.230940 4.948758 5.458248 2.802756 3.181630 1.842631 4.274680 4.075649 4.445141 4.697679 3.875404 5.390482 2.777622 3.243083 2.991299 2.751915 3.124073 3.254478 3.851537 4.598426 3.344205 4.536205 5.425656 4.583263 0.000000 6.147029 6.716495 3.944118 4.260572 4.984890 5.691188 5.442422 4.445568 5.327395 7.131686 7.611769 4.677459 5.199934 3.712269 4.021476 2.737618 3.619074 3.591444 3.872797 5.322475 4.420510 5.909107 3.291647 3.684291 3.723973 1.772541 2.241543 2.303058 4.787693 5.540232 4.323078 4.906817 5.770596 5.118419 0.984197 0.000000 6.219805 6.497261 4.552307 4.059657 4.841613 4.439678 4.390873 3.884280 3.966746 6.776254 7.100005 5.393190 6.017800 3.104521 3.491435 2.276711 4.448659 4.072929 4.761900 4.734953 3.989528 5.408780 1.803898 2.320875 2.145754 3.192703 3.458501 3.490332 3.356712 4.133722 3.091032 3.799604 4.632390 3.910992 0.983523 1.578529 0.000000 3.599828 3.807191 1.796496 2.799897 2.990394 4.152910 3.504585 3.086445 4.249263 4.179355 4.766037 2.733433 3.325614 3.479332 2.998074 2.986245 3.438825 3.038519 3.127680 2.758761 1.779858 3.091561 4.142333 3.910569 4.278011 3.864895 3.499195 4.646127 4.717549 5.636074 4.214659 3.975344 4.914983 3.878405 2.786932 3.004139 3.073501 0.000000 3.113312 3.566469 2.070732 1.820054 2.111632 4.026256 3.514574 2.157373 4.242722 4.074959 4.525980 2.804463 3.600751 4.172814 3.748388 3.638376 2.963989 2.342021 2.824614 3.103564 2.221896 3.258293 3.895406 3.477007 4.188053 3.870849 3.338494 4.527197 4.899715 5.856579 4.578402 3.289237 4.187647 3.375999 3.096473 3.197029 3.129387 0.982603 0.000000 0.982723 2.348818 2.166850 2.941977 2.208049 5.920617 5.241359 3.682765 6.461605 3.258152 3.865699 1.813273 2.460549 6.535326 5.860208 6.147467 3.517780 3.199814 2.873365 4.266138 3.732742 3.752597 6.658942 6.084801 6.963709 5.653395 4.833052 6.347777 7.500675 8.441251 7.155159 5.252761 5.899053 5.358281 5.760889 5.644744 5.938092 3.175547 2.849609 0.000000 4.510135 4.756481 2.472667 3.225279 3.654391 4.282374 3.768639 3.406858 4.160886 5.084926 5.622255 3.405931 3.953513 2.933010 2.714779 2.243111 3.547304 3.226771 3.412830 3.299995 2.352513 3.829074 3.536919 3.517317 3.688329 3.262707 3.121029 4.016604 4.248469 5.139195 3.700673 4.044777 5.005541 3.989547 1.811283 2.111262 2.206690 0.981916 1.548784 4.070564 0.000000 0.965197 2.391917 3.714369 3.435085 2.506587 6.453414 5.883711 4.058262 7.148324 3.345797 3.657363 3.283386 3.850532 7.811873 7.112855 7.466878 4.447141 4.020724 3.986916 5.144066 4.809431 4.433119 7.501936 6.783185 7.839233 6.881111 5.989147 7.463036 8.418808 9.354693 8.209500 5.591145 6.022565 5.762830 7.043083 6.932963 7.072868 4.514770 3.997613 1.555789 5.404806 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3531,-1.579,.4297;-2.4349,-2.9773,-.21;-2.2947,.5159,-1.4271;-1.458,.0444,1.7108;-2.083,-.6671,1.4726;2.1886,-2.372,.6701;1.5522,-2.3749,-.0828;-.6467,-.3685,2.0798;2.903,-1.7683,.3843;-1.8786,-3.6901,-.5935;-1.6358,-4.2494,.1546;-3.2722,.5671,-1.3312;-3.6353,.5742,-2.2251;2.5808,.3831,-2.3818;1.9231,-.3188,-2.476;2.1018,1.1109,-1.9381;-2.6642,2.4073,.7696;-2.1895,1.6811,1.2186;-3.0414,1.9665,-.0135;.3882,-2.2696,-1.4143;.0821,-1.3429,-1.2983;-.3869,-2.8098,-1.1497;2.5829,1.2879,1.5289;2.0005,.6398,1.9721;3.1971,.7325,1.0082;-.6999,4.0644,-.2225;-1.4069,3.4887,.154;-.4841,4.6918,.4783;4.0218,-.4154,-.1786;4.9677,-.5045,-.3462;3.6095,-.1487,-1.0329;.9913,-.8263,2.5425;1.1495,-1.1885,3.423;1.411,-1.4584,1.9034;1.3321,2.283,-.7427;.6603,2.9741,-.5435;1.7185,2.0082,.1189;-.5835,.2684,-.9395;-.8352,.2028,.008;-3.465,-.8666,-.2378;.0875,.985,-.9592;-4.2342,-1.7535,.7832; 0.3434298 0.2869238 0.2148235 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= 476 RedAO= T EigKep= 1.23D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74078979798 -1070.74078980 1 1.067076429969e+03 -5.095098678648e+03 1.675097292173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.15D+01 1.44D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.06D+00 1.47D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.06D-02 1.45D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.11D-05 6.81D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.56D-08 1.73D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.55D-11 5.77D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.69D-14 1.99D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.11D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 708 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.430 0.020 157.247 0.921 -0.826 153.011 148.564 0.259 145.096 0.852 -1.124 142.755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14421.400S Tue Nov 5 11:42:32 2024 -19.13262 -19.13089 -19.12900 -19.12769 -19.12755 -19.12294 -19.12199 -19.11909 -19.11868 -19.11846 -19.11505 -19.11376 -19.11151 -19.10872 -1.03105 -1.02596 -1.02010 -1.01961 -1.01467 -1.01285 -1.01092 -1.00814 -1.00761 -1.00276 -0.99792 -0.99244 -0.99134 -0.98566 -0.55430 -0.54412 -0.54110 -0.53848 -0.53660 -0.53362 -0.53133 -0.52944 -0.52679 -0.52483 -0.52204 -0.51918 -0.51730 -0.51614 -0.44151 -0.43945 -0.42787 -0.42078 -0.41519 -0.40945 -0.40411 -0.39981 -0.39632 -0.39249 -0.38451 -0.38023 -0.37461 -0.36615 -0.33281 -0.33020 -0.32804 -0.32716 -0.32568 -0.32533 -0.32164 -0.32083 -0.32054 -0.31802 -0.31717 -0.31549 -0.31427 -0.31010 -0.00168 0.02558 0.03234 0.04212 0.05504 0.06360 0.06981 0.07776 0.09082 0.09329 0.10176 0.10362 0.10889 0.11875 0.12293 0.12476 0.12800 0.13600 0.13990 0.14807 0.15149 0.15743 0.15966 0.16296 0.16721 0.17105 0.17346 0.17584 0.17675 0.18679 0.19113 0.19875 0.20274 0.20498 0.20779 0.21257 0.21437 0.21694 0.21967 0.22828 0.23039 0.23474 0.24353 0.24427 0.24980 0.25148 0.25291 0.25696 0.25981 0.26426 0.26689 0.27154 0.27528 0.27871 0.28107 0.28462 0.28658 0.28957 0.29401 0.29907 0.30083 0.30490 0.31000 0.31313 0.31463 0.31742 0.32638 0.32836 0.36130 0.37407 0.38174 0.38453 0.41430 0.41955 0.43140 0.45227 0.45814 0.46134 0.46303 0.47842 0.49158 0.49927 0.51379 0.51693 0.52452 0.53335 0.53764 0.54874 0.55660 0.56158 0.56559 0.57423 0.57778 0.58374 0.59107 0.59985 0.60952 0.61637 0.62169 0.62536 0.62914 0.63947 0.64596 0.65349 0.66113 0.66545 0.67677 0.68347 0.69699 0.70723 0.70825 0.74868 0.93204 0.94940 0.95270 0.96026 0.96546 0.97348 0.98813 0.99316 0.99777 1.00334 1.01079 1.01601 1.01781 1.02247 1.02500 1.02791 1.04198 1.04468 1.04904 1.05212 1.05953 1.06400 1.07423 1.07799 1.07890 1.08527 1.09116 1.09631 1.10583 1.11026 1.11428 1.11924 1.12424 1.13111 1.13468 1.13838 1.15130 1.15454 1.16748 1.17761 1.18724 1.19287 1.24113 1.25292 1.25855 1.26822 1.27741 1.28425 1.28885 1.29342 1.30058 1.31044 1.31267 1.31617 1.32766 1.33178 1.33801 1.34700 1.36136 1.37666 1.38045 1.38147 1.39414 1.39751 1.40377 1.40829 1.41022 1.42458 1.42618 1.43131 1.45432 1.46388 1.47034 1.48171 1.49227 1.49757 1.50243 1.52179 1.52706 1.53706 1.55109 1.56056 1.57368 1.57970 1.60121 1.60727 1.60939 1.61948 1.62594 1.64617 1.65498 1.65962 1.67033 1.68607 1.69879 1.71372 1.71698 1.72631 1.73005 1.73551 1.75150 1.75850 1.76667 1.78060 1.80206 1.80471 1.81997 1.83473 1.84185 1.85781 1.87826 1.89471 2.02718 2.03136 2.03413 2.04309 2.04628 2.05222 2.08846 2.19902 2.21203 2.21928 2.24495 2.26314 2.27314 2.28161 2.31193 2.32104 2.33640 2.35151 2.35894 2.36798 2.37960 2.39895 2.41146 2.42114 2.43069 2.46384 2.47820 2.49290 2.54063 2.54534 2.55297 2.57150 2.58247 2.59233 2.64735 2.66696 2.68093 2.69235 2.70090 2.72162 2.72469 2.72970 2.74824 2.75379 2.76044 2.77769 2.78940 2.80093 2.81747 2.83093 2.83939 2.85352 2.86269 2.88405 2.90180 2.91918 3.06915 3.07601 3.07918 3.08375 3.08835 3.09069 3.09778 3.10187 3.10487 3.10916 3.11376 3.11585 3.11966 3.12629 3.13334 3.14071 3.15151 3.15372 3.15507 3.15929 3.16265 3.16623 3.17803 3.18827 3.18871 3.19222 3.20544 3.21607 3.29986 3.30757 3.30822 3.31374 3.31831 3.32089 3.32267 3.32738 3.34031 3.35549 3.35668 3.37156 3.37798 3.40362 3.69195 3.69426 3.69673 3.70242 3.71541 3.72076 3.72822 3.73146 3.73490 3.74242 3.75382 3.76150 3.79391 3.82579 3.90019 3.90806 3.91280 3.92342 3.93088 3.93690 3.93818 3.94015 3.95092 3.95609 3.96348 3.97127 3.97761 4.03795 4.99782 5.00663 5.01500 5.02053 5.02652 5.02760 5.03600 5.04933 5.05136 5.06504 5.07357 5.08034 5.08844 5.21409 5.37274 5.38679 5.39526 5.40634 5.41795 5.42432 5.44070 5.45127 5.46381 5.47033 5.48919 5.49575 5.51997 5.57119 5.64374 5.65185 5.66301 5.66454 5.66761 5.67695 5.68219 5.69816 5.71403 5.73408 5.74462 5.75527 5.76756 5.83998 49.88126 49.88897 49.89870 49.90531 49.91235 49.91522 49.92166 49.92705 49.93573 49.94779 49.96121 49.96338 49.97636 49.99392 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 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 H H -0.735254 0.408750 0.360427 -0.844544 0.390516 -0.781904 0.408316 0.448488 0.381990 -0.722434 0.308720 -0.719007 0.347350 -0.680897 0.323334 0.377773 -0.712643 0.371217 0.346742 -0.849601 0.392550 0.437264 -0.739645 0.371046 0.368704 -0.750814 0.418629 0.317061 -0.768799 0.360019 0.405918 -0.765722 0.346631 0.414765 -0.910708 0.472968 0.418667 -0.790856 0.407661 0.402784 0.420039 0.344498 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 O O O O O O O O O O O O O O 0.012029 -0.005540 0.008402 -0.004964 -0.011230 0.020210 0.005316 -0.019787 0.000105 -0.015125 -0.002862 -0.004326 -0.019072 0.036844 0.00000 -1.82185331e+00 -1.30920853e+00 1.27825588e+00 1.60430454e+02 2.04966934e-02 1.57246566e+02 9.20920064e-01 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF383/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 14H2O CONF383 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1282.2148471532 42 42 42 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) -0.0447340285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.790908 0.000000 2.992765 3.701788 0.000000 2.805010 3.711425 3.281596 0.000000 1.879475 2.879630 3.138910 0.976512 0.000000 5.603248 4.745268 5.730431 4.496666 4.668772 0.000000 4.995804 4.034405 4.996265 4.258148 4.307100 0.985774 0.000000 3.393071 3.904748 3.974505 0.982322 1.587741 3.747017 3.679376 0.000000 6.259138 5.505342 5.959468 4.905537 5.220902 0.978063 1.552708 4.175464 0.000000 2.770869 0.982188 4.307948 4.408359 3.667369 4.458236 3.709606 4.438200 5.245350 0.000000 3.186798 1.545918 5.063986 4.570605 3.843230 4.291373 3.705870 4.443692 5.177796 0.965113 0.000000 2.777238 3.810574 0.983464 3.580185 3.286092 6.516325 5.786893 4.404894 6.821261 4.539801 5.299408 0.000000 3.429932 4.256148 1.561170 4.529085 4.198066 7.139973 6.340087 5.324739 7.419276 4.892098 5.738334 0.964931 0.000000 6.853151 6.416124 4.969886 5.759879 6.140913 4.130176 3.734964 5.557641 3.519048 6.298856 6.758194 5.949351 6.220963 0.000000 6.153873 5.585293 4.425740 5.393838 5.635816 3.766155 3.176894 5.230845 3.353007 5.418793 5.919135 5.393192 5.635260 0.966428 0.000000 6.526740 6.346788 4.465973 5.208099 5.683938 4.352051 3.986817 5.087847 3.784826 6.379768 6.861617 5.435433 5.769287 0.977712 1.537886 0.000000 4.059693 5.477782 2.922274 2.814908 3.206819 6.811800 6.432255 3.673111 6.969750 6.297124 6.763699 2.858215 3.643051 6.445022 6.245693 5.632679 0.000000 3.550288 4.878665 2.892869 1.858963 2.364210 5.991275 5.669627 2.705991 6.207045 5.677137 6.050538 2.985722 3.895492 6.115810 5.879028 5.357725 0.976922 0.000000 3.586703 4.984717 2.158732 3.028926 3.172159 6.829483 6.320868 3.945685 7.031527 5.803937 6.375056 1.935952 2.680029 6.302741 5.994372 5.557747 0.974602 1.524887 0.000000 4.227836 3.149828 3.867414 4.304607 4.124267 2.756165 1.771713 4.110249 3.132217 2.798249 3.236957 4.631592 4.993265 3.574935 2.699789 3.825992 5.996635 5.402239 5.627467 0.000000 3.852535 3.192316 3.020061 3.653935 3.580840 3.061169 2.168811 3.590560 3.312091 3.138533 3.675550 3.860038 4.284025 3.224409 2.413603 3.241893 5.087439 4.543018 4.728484 0.982792 0.000000 3.578708 2.259500 3.844001 4.180430 3.787396 3.183754 2.255583 4.056714 3.776475 1.819190 2.309412 4.445257 4.812418 4.529902 3.647018 4.710301 6.007253 5.387510 5.581159 0.981173 1.547156 0.000000 6.683130 6.811386 5.755517 4.231892 5.059299 3.779967 4.132336 3.671186 3.279135 7.013627 7.095653 6.556064 7.298521 4.014005 4.365300 3.504679 5.418654 4.798641 5.871317 5.112258 4.600943 5.725903 0.000000 5.996883 6.125151 5.478963 3.519081 4.316503 3.286551 3.675838 2.834690 3.022295 6.354327 6.358418 6.222353 7.027293 4.399926 4.550876 3.939797 5.131190 4.382665 5.578799 4.746747 4.278650 5.229197 0.977683 0.000000 6.970099 6.853158 6.011437 4.757850 5.482147 3.281645 3.681235 4.139437 2.594093 6.920056 6.993148 6.881186 7.560421 3.463174 3.855794 3.165908 6.100495 5.473484 6.440852 4.771831 4.396605 5.481676 0.978181 1.539393 0.000000 6.270018 7.252304 4.072679 4.524639 5.212786 7.111056 6.823200 4.995357 6.882535 7.852360 8.374808 4.480735 4.980799 5.383077 5.583070 4.417732 2.754721 3.158466 3.150755 6.536325 5.568462 6.943456 4.642563 4.882272 5.272817 0.000000 5.435624 6.557345 3.482260 3.780117 4.412087 6.895032 6.572230 4.377724 6.801771 7.233053 7.741512 3.771087 4.372692 5.654776 5.701107 4.726726 1.768963 2.239096 2.239820 6.232154 5.260290 6.512340 4.759471 4.799185 5.433479 0.986372 0.000000 6.896128 7.943183 4.934284 4.905651 5.680007 7.554936 7.375595 5.310124 7.294778 8.564440 9.020862 5.297219 5.847440 6.011516 6.295077 5.034763 3.171168 3.538483 3.769418 7.266583 6.316186 7.676764 4.700754 4.982347 5.432131 0.965004 1.550476 0.000000 7.490882 6.946504 6.505758 5.814640 6.329221 2.812350 3.153999 5.186270 1.843582 6.760988 6.842441 7.449552 7.987399 2.751058 3.113168 3.018555 7.319093 6.702798 7.455813 4.262407 4.199484 5.110099 2.808406 3.134453 1.845582 6.508860 6.695029 6.842391 0.000000 8.425733 7.805946 7.413031 6.769310 7.283424 3.499177 3.903014 6.117688 2.528607 7.555242 7.607989 8.367462 8.871614 3.260189 3.720189 3.654701 8.244393 7.645358 8.388233 5.022778 5.047684 5.884915 3.523685 3.935619 2.549493 7.280986 7.538701 7.576569 0.964800 0.000000 7.256895 6.724078 5.954543 5.765840 6.241084 3.140442 3.176654 5.277518 2.265119 6.546302 6.763062 6.925177 7.377672 1.777759 2.225996 2.163031 7.010034 6.484218 7.053129 3.875598 3.733531 4.802747 3.111338 3.498690 2.261069 6.080908 6.308959 6.516985 0.985429 1.563025 0.000000 4.889245 4.893109 5.325220 2.729382 3.259123 2.707128 3.099194 1.762642 3.033076 5.125688 4.931677 5.926600 6.789531 5.313944 5.129458 5.006168 5.192535 4.261148 5.531354 4.254812 3.980642 4.412037 2.833833 1.868961 3.106340 5.867263 5.484170 6.073521 4.093530 4.925477 4.483029 0.000000 5.420804 5.407968 6.187947 3.354221 3.811142 3.171538 3.722895 2.388036 3.555860 5.617762 5.273404 6.725665 7.609328 6.181710 6.012680 5.910549 5.874861 4.923631 6.271073 5.014718 4.842852 5.088999 3.431444 2.484247 3.703233 6.655999 6.252788 6.776246 4.671068 5.408672 5.194940 0.965043 0.000000 4.988302 4.643804 5.359347 3.244572 3.608369 1.720529 2.191972 2.335238 2.151617 4.694331 4.486759 6.041280 6.829437 4.808531 4.554083 4.672786 5.730303 4.825846 5.935328 3.565282 3.468437 3.792093 3.009281 2.180443 2.964991 6.283035 5.956073 6.591447 3.498342 4.315172 3.894888 0.992065 1.565370 0.000000 6.183968 6.491965 4.092106 4.337751 5.027343 4.939522 4.709595 4.348886 4.488993 6.783044 7.230940 4.948758 5.458248 2.802756 3.181630 1.842631 4.274680 4.075649 4.445141 4.697679 3.875404 5.390482 2.777622 3.243083 2.991299 2.751915 3.124073 3.254478 3.851537 4.598426 3.344205 4.536205 5.425656 4.583263 0.000000 6.147029 6.716495 3.944118 4.260572 4.984890 5.691188 5.442422 4.445568 5.327395 7.131686 7.611769 4.677459 5.199934 3.712269 4.021476 2.737618 3.619074 3.591444 3.872797 5.322475 4.420510 5.909107 3.291647 3.684291 3.723973 1.772541 2.241543 2.303058 4.787693 5.540232 4.323078 4.906817 5.770596 5.118419 0.984197 0.000000 6.219805 6.497261 4.552307 4.059657 4.841613 4.439678 4.390873 3.884280 3.966746 6.776254 7.100005 5.393190 6.017800 3.104521 3.491435 2.276711 4.448659 4.072929 4.761900 4.734953 3.989528 5.408780 1.803898 2.320875 2.145754 3.192703 3.458501 3.490332 3.356712 4.133722 3.091032 3.799604 4.632390 3.910992 0.983523 1.578529 0.000000 3.599828 3.807191 1.796496 2.799897 2.990394 4.152910 3.504585 3.086445 4.249263 4.179355 4.766037 2.733433 3.325614 3.479332 2.998074 2.986245 3.438825 3.038519 3.127680 2.758761 1.779858 3.091561 4.142333 3.910569 4.278011 3.864895 3.499195 4.646127 4.717549 5.636074 4.214659 3.975344 4.914983 3.878405 2.786932 3.004139 3.073501 0.000000 3.113312 3.566469 2.070732 1.820054 2.111632 4.026256 3.514574 2.157373 4.242722 4.074959 4.525980 2.804463 3.600751 4.172814 3.748388 3.638376 2.963989 2.342021 2.824614 3.103564 2.221896 3.258293 3.895406 3.477007 4.188053 3.870849 3.338494 4.527197 4.899715 5.856579 4.578402 3.289237 4.187647 3.375999 3.096473 3.197029 3.129387 0.982603 0.000000 0.982723 2.348818 2.166850 2.941977 2.208049 5.920617 5.241359 3.682765 6.461605 3.258152 3.865699 1.813273 2.460549 6.535326 5.860208 6.147467 3.517780 3.199814 2.873365 4.266138 3.732742 3.752597 6.658942 6.084801 6.963709 5.653395 4.833052 6.347777 7.500675 8.441251 7.155159 5.252761 5.899053 5.358281 5.760889 5.644744 5.938092 3.175547 2.849609 0.000000 4.510135 4.756481 2.472667 3.225279 3.654391 4.282374 3.768639 3.406858 4.160886 5.084926 5.622255 3.405931 3.953513 2.933010 2.714779 2.243111 3.547304 3.226771 3.412830 3.299995 2.352513 3.829074 3.536919 3.517317 3.688329 3.262707 3.121029 4.016604 4.248469 5.139195 3.700673 4.044777 5.005541 3.989547 1.811283 2.111262 2.206690 0.981916 1.548784 4.070564 0.000000 0.965197 2.391917 3.714369 3.435085 2.506587 6.453414 5.883711 4.058262 7.148324 3.345797 3.657363 3.283386 3.850532 7.811873 7.112855 7.466878 4.447141 4.020724 3.986916 5.144066 4.809431 4.433119 7.501936 6.783185 7.839233 6.881111 5.989147 7.463036 8.418808 9.354693 8.209500 5.591145 6.022565 5.762830 7.043083 6.932963 7.072868 4.514770 3.997613 1.555789 5.404806 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3531,-1.579,.4297;-2.4349,-2.9773,-.21;-2.2947,.5159,-1.4271;-1.458,.0444,1.7108;-2.083,-.6671,1.4726;2.1886,-2.372,.6701;1.5522,-2.3749,-.0828;-.6467,-.3685,2.0798;2.903,-1.7683,.3843;-1.8786,-3.6901,-.5935;-1.6358,-4.2494,.1546;-3.2722,.5671,-1.3312;-3.6353,.5742,-2.2251;2.5808,.3831,-2.3818;1.9231,-.3188,-2.476;2.1018,1.1109,-1.9381;-2.6642,2.4073,.7696;-2.1895,1.6811,1.2186;-3.0414,1.9665,-.0135;.3882,-2.2696,-1.4143;.0821,-1.3429,-1.2983;-.3869,-2.8098,-1.1497;2.5829,1.2879,1.5289;2.0005,.6398,1.9721;3.1971,.7325,1.0082;-.6999,4.0644,-.2225;-1.4069,3.4887,.154;-.4841,4.6918,.4783;4.0218,-.4154,-.1786;4.9677,-.5045,-.3462;3.6095,-.1487,-1.0329;.9913,-.8263,2.5425;1.1495,-1.1885,3.423;1.411,-1.4584,1.9034;1.3321,2.283,-.7427;.6603,2.9741,-.5435;1.7185,2.0082,.1189;-.5835,.2684,-.9395;-.8352,.2028,.008;-3.465,-.8666,-.2378;.0875,.985,-.9592;-4.2342,-1.7535,.7832; 0.3434298 0.2869238 0.2148235 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= 476 RedAO= T EigKep= 1.23D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74078979808 -1070.74078980 1 1.067076415650e+03 -5.095098674634e+03 1.675097302478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT185S Tue Nov 5 11:42:56 2024 -19.13262 -19.13089 -19.12900 -19.12769 -19.12755 -19.12294 -19.12199 -19.11909 -19.11868 -19.11846 -19.11505 -19.11376 -19.11151 -19.10872 -1.03105 -1.02596 -1.02010 -1.01961 -1.01467 -1.01285 -1.01092 -1.00814 -1.00761 -1.00276 -0.99792 -0.99244 -0.99134 -0.98566 -0.55430 -0.54412 -0.54110 -0.53848 -0.53660 -0.53362 -0.53133 -0.52944 -0.52679 -0.52483 -0.52204 -0.51918 -0.51730 -0.51614 -0.44151 -0.43945 -0.42787 -0.42078 -0.41519 -0.40945 -0.40411 -0.39981 -0.39632 -0.39249 -0.38451 -0.38023 -0.37461 -0.36615 -0.33281 -0.33020 -0.32804 -0.32716 -0.32568 -0.32533 -0.32164 -0.32083 -0.32054 -0.31802 -0.31717 -0.31549 -0.31427 -0.31010 -0.00168 0.02558 0.03234 0.04212 0.05504 0.06360 0.06981 0.07776 0.09082 0.09329 0.10176 0.10362 0.10889 0.11875 0.12293 0.12476 0.12800 0.13600 0.13990 0.14807 0.15149 0.15743 0.15966 0.16296 0.16721 0.17105 0.17346 0.17584 0.17675 0.18679 0.19113 0.19875 0.20274 0.20498 0.20779 0.21257 0.21437 0.21694 0.21967 0.22828 0.23039 0.23474 0.24353 0.24427 0.24980 0.25148 0.25291 0.25696 0.25981 0.26426 0.26689 0.27154 0.27528 0.27871 0.28107 0.28462 0.28658 0.28957 0.29401 0.29907 0.30083 0.30490 0.31000 0.31313 0.31463 0.31742 0.32638 0.32836 0.36130 0.37407 0.38174 0.38453 0.41430 0.41955 0.43140 0.45227 0.45814 0.46134 0.46303 0.47842 0.49158 0.49927 0.51379 0.51693 0.52452 0.53335 0.53764 0.54874 0.55660 0.56158 0.56559 0.57423 0.57778 0.58374 0.59107 0.59985 0.60952 0.61637 0.62169 0.62536 0.62914 0.63947 0.64596 0.65349 0.66113 0.66545 0.67677 0.68347 0.69699 0.70723 0.70825 0.74868 0.93204 0.94940 0.95270 0.96026 0.96546 0.97348 0.98813 0.99316 0.99777 1.00334 1.01079 1.01601 1.01781 1.02247 1.02500 1.02791 1.04198 1.04468 1.04904 1.05212 1.05953 1.06400 1.07423 1.07799 1.07890 1.08527 1.09116 1.09631 1.10583 1.11026 1.11428 1.11924 1.12424 1.13111 1.13468 1.13838 1.15130 1.15454 1.16748 1.17761 1.18724 1.19287 1.24113 1.25292 1.25855 1.26822 1.27741 1.28425 1.28885 1.29342 1.30058 1.31044 1.31267 1.31617 1.32766 1.33178 1.33801 1.34700 1.36136 1.37666 1.38045 1.38147 1.39414 1.39751 1.40377 1.40829 1.41022 1.42458 1.42618 1.43131 1.45432 1.46388 1.47034 1.48171 1.49227 1.49757 1.50243 1.52179 1.52706 1.53706 1.55109 1.56056 1.57368 1.57970 1.60121 1.60727 1.60939 1.61948 1.62594 1.64617 1.65498 1.65962 1.67033 1.68607 1.69879 1.71372 1.71698 1.72631 1.73005 1.73551 1.75150 1.75850 1.76667 1.78060 1.80206 1.80471 1.81997 1.83473 1.84185 1.85781 1.87826 1.89471 2.02718 2.03136 2.03413 2.04309 2.04628 2.05222 2.08846 2.19902 2.21203 2.21928 2.24495 2.26314 2.27314 2.28161 2.31193 2.32104 2.33640 2.35151 2.35894 2.36798 2.37960 2.39895 2.41146 2.42114 2.43069 2.46384 2.47820 2.49290 2.54063 2.54534 2.55297 2.57150 2.58247 2.59233 2.64735 2.66696 2.68093 2.69235 2.70090 2.72162 2.72469 2.72970 2.74824 2.75379 2.76044 2.77769 2.78940 2.80093 2.81747 2.83093 2.83939 2.85352 2.86269 2.88405 2.90180 2.91918 3.06915 3.07601 3.07918 3.08375 3.08835 3.09069 3.09778 3.10187 3.10487 3.10916 3.11376 3.11585 3.11966 3.12629 3.13334 3.14071 3.15151 3.15372 3.15507 3.15929 3.16265 3.16623 3.17803 3.18827 3.18871 3.19222 3.20544 3.21607 3.29986 3.30757 3.30822 3.31374 3.31831 3.32089 3.32267 3.32738 3.34031 3.35549 3.35668 3.37156 3.37798 3.40362 3.69195 3.69426 3.69673 3.70242 3.71541 3.72076 3.72822 3.73146 3.73490 3.74242 3.75382 3.76150 3.79391 3.82579 3.90019 3.90806 3.91280 3.92342 3.93088 3.93690 3.93818 3.94015 3.95092 3.95609 3.96348 3.97127 3.97761 4.03795 4.99782 5.00663 5.01500 5.02053 5.02652 5.02760 5.03600 5.04933 5.05136 5.06504 5.07357 5.08034 5.08844 5.21409 5.37274 5.38679 5.39526 5.40634 5.41795 5.42432 5.44070 5.45127 5.46381 5.47033 5.48919 5.49575 5.51997 5.57119 5.64374 5.65185 5.66301 5.66454 5.66761 5.67695 5.68219 5.69816 5.71403 5.73408 5.74462 5.75527 5.76756 5.83998 49.88126 49.88897 49.89870 49.90531 49.91235 49.91522 49.92166 49.92705 49.93573 49.94779 49.96122 49.96338 49.97636 49.99392 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 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 H H -0.735254 0.408750 0.360427 -0.844543 0.390516 -0.781904 0.408316 0.448488 0.381990 -0.722434 0.308720 -0.719007 0.347350 -0.680897 0.323334 0.377773 -0.712642 0.371217 0.346742 -0.849601 0.392550 0.437264 -0.739645 0.371047 0.368704 -0.750814 0.418629 0.317061 -0.768799 0.360019 0.405918 -0.765722 0.346631 0.414765 -0.910707 0.472968 0.418667 -0.790856 0.407661 0.402784 0.420039 0.344498 -0.00000 -4.6307 -3.3277 3.2490 6.5630 -76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564 19.7607 -18.9237 -0.8369 8.0101 6.2118 -12.1564 -18.9208 13.0890 43.0488 -16.0452 -67.7183 -26.8879 -35.4715 -20.6576 72.5867 30.6135 -2133.0446 -2425.9213 -987.2897 103.5261 9.1577 137.1003 -2.8501 180.9171 -107.0878 -1098.4965 -714.1033 -653.1258 -114.1186 -83.6163 -56.2417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF383 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7407898 RMSD=1.905e-09 Dipole=-0.4377295,-2.5060274,-0.4419671 Quadrupole=-7.8428431,6.1878467,1.6549964,2.8603274,-13.6568421,9.9803517 PG=C01 [X(H28O14)] 0 0.6051414749 -3.3000529139 -1.6240382216 0 1.6519085575 -3.4740223429 -0.1813442251 0 1.3336799612 -0.4888167249 -2.3471029294 0 -1.4174213245 -1.5063540728 -0.8757312333 0 -0.8468541035 -2.291000786 -0.9868969975 0 0.1114715323 -0.5816750275 3.2507025921 0 0.8651067515 -0.6827837428 2.6233579229 0 -1.6733053522 -1.4426269928 0.0705346999 0 0.0508301258 0.3818878243 3.4071499764 0 2.2282066093 -3.4872762468 0.6138901888 0 1.7479395174 -4.0152060246 1.2635645254 0 1.3307984278 -1.0828665312 -3.1308751739 0 2.1792691355 -0.9573447805 -3.5729549061 0 1.7311117312 2.7414039538 1.4088914344 0 2.1704699882 1.8887657019 1.2907614947 0 1.0857614764 2.7890607962 0.6759701693 0 -1.3858318054 -0.2316354876 -3.3852728964 0 -1.551843412 -0.6212454581 -2.5049202017 0 -0.4558876994 -0.46933593 -3.5542454474 0 2.1575745135 -0.8079910115 1.4180292467 0 1.7111851078 -0.3918063891 0.6477002076 0 2.2182552349 -1.756023233 1.1725646183 0 -2.1877571762 1.8824777908 1.5390799014 0 -2.266484363 0.9079698401 1.5396495508 0 -1.5564359257 2.0663903368 2.2632675701 0 -1.3637698601 2.4942907734 -2.9886257474 0 -1.3977152772 1.5202511827 -3.1403636726 0 -2.2768096088 2.7955537942 -3.0712831848 0 -0.1035680627 2.2189231008 3.3911334296 0 -0.0168339853 2.7947536903 4.1603772752 0 0.6094398842 2.4804750788 2.7632165709 0 -2.0849921562 -0.9443061362 1.7103812074 0 -2.755895402 -1.4366241023 2.1990734897 0 -1.2942732214 -0.8866674963 2.3067321252 0 -0.3906394887 2.6835696079 -0.4214817047 0 -0.7782969882 2.681861753 -1.3261154224 0 -1.1042536509 2.397821164 0.1920497479 0 0.8066732523 0.1911879054 -0.7699990749 0 -0.0008616386 -0.3686269083 -0.7683432093 0 0.9363630953 -2.6166074627 -2.2476884572 0 0.4633811226 1.1056314524 -0.6694870915 0 0.4489712067 -4.09114021 -2.1545075375 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6051,-3.3001,-1.624;1.6519,-3.474,-.1813;1.3337,-.4888,-2.3471;-1.4174,-1.5064,-.8757;-.8469,-2.291,-.9869;.1115,-.5817,3.2507;.8651,-.6828,2.6234;-1.6733,-1.4426,.0705;.0508,.3819,3.4072;2.2282,-3.4873,.6139;1.7479,-4.0152,1.2636;1.3308,-1.0829,-3.1309;2.1793,-.9573,-3.573;1.7311,2.7414,1.4089;2.1705,1.8888,1.2908;1.0858,2.7891,.676;-1.3858,-.2316,-3.3853;-1.5518,-.6212,-2.5049;-.4559,-.4693,-3.5542;2.1576,-.808,1.418;1.7112,-.3918,.6477;2.2183,-1.756,1.1726;-2.1878,1.8825,1.5391;-2.2665,.908,1.5396;-1.5564,2.0664,2.2633;-1.3638,2.4943,-2.9886;-1.3977,1.5203,-3.1404;-2.2768,2.7956,-3.0713;-.1036,2.2189,3.3911;-.0168,2.7948,4.1604;.6094,2.4805,2.7632;-2.085,-.9443,1.7104;-2.7559,-1.4366,2.1991;-1.2943,-.8867,2.3067;-.3906,2.6836,-.4215;-.7783,2.6819,-1.3261;-1.1043,2.3978,.192;.8067,.1912,-.77;-.0009,-.3686,-.7683;.9364,-2.6166,-2.2477;.4634,1.1056,-.6695;.449,-4.0911,-2.1545; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF383/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 14H2O CONF383 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1282.2148471532 42 42 42 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) -0.0447340285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.790908 0.000000 2.992765 3.701788 0.000000 2.805010 3.711425 3.281596 0.000000 1.879475 2.879630 3.138910 0.976512 0.000000 5.603248 4.745268 5.730431 4.496666 4.668772 0.000000 4.995804 4.034405 4.996265 4.258148 4.307100 0.985774 0.000000 3.393071 3.904748 3.974505 0.982322 1.587741 3.747017 3.679376 0.000000 6.259138 5.505342 5.959468 4.905537 5.220902 0.978063 1.552708 4.175464 0.000000 2.770869 0.982188 4.307948 4.408359 3.667369 4.458236 3.709606 4.438200 5.245350 0.000000 3.186798 1.545918 5.063986 4.570605 3.843230 4.291373 3.705870 4.443692 5.177796 0.965113 0.000000 2.777238 3.810574 0.983464 3.580185 3.286092 6.516325 5.786893 4.404894 6.821261 4.539801 5.299408 0.000000 3.429932 4.256148 1.561170 4.529085 4.198066 7.139973 6.340087 5.324739 7.419276 4.892098 5.738334 0.964931 0.000000 6.853151 6.416124 4.969886 5.759879 6.140913 4.130176 3.734964 5.557641 3.519048 6.298856 6.758194 5.949351 6.220963 0.000000 6.153873 5.585293 4.425740 5.393838 5.635816 3.766155 3.176894 5.230845 3.353007 5.418793 5.919135 5.393192 5.635260 0.966428 0.000000 6.526740 6.346788 4.465973 5.208099 5.683938 4.352051 3.986817 5.087847 3.784826 6.379768 6.861617 5.435433 5.769287 0.977712 1.537886 0.000000 4.059693 5.477782 2.922274 2.814908 3.206819 6.811800 6.432255 3.673111 6.969750 6.297124 6.763699 2.858215 3.643051 6.445022 6.245693 5.632679 0.000000 3.550288 4.878665 2.892869 1.858963 2.364210 5.991275 5.669627 2.705991 6.207045 5.677137 6.050538 2.985722 3.895492 6.115810 5.879028 5.357725 0.976922 0.000000 3.586703 4.984717 2.158732 3.028926 3.172159 6.829483 6.320868 3.945685 7.031527 5.803937 6.375056 1.935952 2.680029 6.302741 5.994372 5.557747 0.974602 1.524887 0.000000 4.227836 3.149828 3.867414 4.304607 4.124267 2.756165 1.771713 4.110249 3.132217 2.798249 3.236957 4.631592 4.993265 3.574935 2.699789 3.825992 5.996635 5.402239 5.627467 0.000000 3.852535 3.192316 3.020061 3.653935 3.580840 3.061169 2.168811 3.590560 3.312091 3.138533 3.675550 3.860038 4.284025 3.224409 2.413603 3.241893 5.087439 4.543018 4.728484 0.982792 0.000000 3.578708 2.259500 3.844001 4.180430 3.787396 3.183754 2.255583 4.056714 3.776475 1.819190 2.309412 4.445257 4.812418 4.529902 3.647018 4.710301 6.007253 5.387510 5.581159 0.981173 1.547156 0.000000 6.683130 6.811386 5.755517 4.231892 5.059299 3.779967 4.132336 3.671186 3.279135 7.013627 7.095653 6.556064 7.298521 4.014005 4.365300 3.504679 5.418654 4.798641 5.871317 5.112258 4.600943 5.725903 0.000000 5.996883 6.125151 5.478963 3.519081 4.316503 3.286551 3.675838 2.834690 3.022295 6.354327 6.358418 6.222353 7.027293 4.399926 4.550876 3.939797 5.131190 4.382665 5.578799 4.746747 4.278650 5.229197 0.977683 0.000000 6.970099 6.853158 6.011437 4.757850 5.482147 3.281645 3.681235 4.139437 2.594093 6.920056 6.993148 6.881186 7.560421 3.463174 3.855794 3.165908 6.100495 5.473484 6.440852 4.771831 4.396605 5.481676 0.978181 1.539393 0.000000 6.270018 7.252304 4.072679 4.524639 5.212786 7.111056 6.823200 4.995357 6.882535 7.852360 8.374808 4.480735 4.980799 5.383077 5.583070 4.417732 2.754721 3.158466 3.150755 6.536325 5.568462 6.943456 4.642563 4.882272 5.272817 0.000000 5.435624 6.557345 3.482260 3.780117 4.412087 6.895032 6.572230 4.377724 6.801771 7.233053 7.741512 3.771087 4.372692 5.654776 5.701107 4.726726 1.768963 2.239096 2.239820 6.232154 5.260290 6.512340 4.759471 4.799185 5.433479 0.986372 0.000000 6.896128 7.943183 4.934284 4.905651 5.680007 7.554936 7.375595 5.310124 7.294778 8.564440 9.020862 5.297219 5.847440 6.011516 6.295077 5.034763 3.171168 3.538483 3.769418 7.266583 6.316186 7.676764 4.700754 4.982347 5.432131 0.965004 1.550476 0.000000 7.490882 6.946504 6.505758 5.814640 6.329221 2.812350 3.153999 5.186270 1.843582 6.760988 6.842441 7.449552 7.987399 2.751058 3.113168 3.018555 7.319093 6.702798 7.455813 4.262407 4.199484 5.110099 2.808406 3.134453 1.845582 6.508860 6.695029 6.842391 0.000000 8.425733 7.805946 7.413031 6.769310 7.283424 3.499177 3.903014 6.117688 2.528607 7.555242 7.607989 8.367462 8.871614 3.260189 3.720189 3.654701 8.244393 7.645358 8.388233 5.022778 5.047684 5.884915 3.523685 3.935619 2.549493 7.280986 7.538701 7.576569 0.964800 0.000000 7.256895 6.724078 5.954543 5.765840 6.241084 3.140442 3.176654 5.277518 2.265119 6.546302 6.763062 6.925177 7.377672 1.777759 2.225996 2.163031 7.010034 6.484218 7.053129 3.875598 3.733531 4.802747 3.111338 3.498690 2.261069 6.080908 6.308959 6.516985 0.985429 1.563025 0.000000 4.889245 4.893109 5.325220 2.729382 3.259123 2.707128 3.099194 1.762642 3.033076 5.125688 4.931677 5.926600 6.789531 5.313944 5.129458 5.006168 5.192535 4.261148 5.531354 4.254812 3.980642 4.412037 2.833833 1.868961 3.106340 5.867263 5.484170 6.073521 4.093530 4.925477 4.483029 0.000000 5.420804 5.407968 6.187947 3.354221 3.811142 3.171538 3.722895 2.388036 3.555860 5.617762 5.273404 6.725665 7.609328 6.181710 6.012680 5.910549 5.874861 4.923631 6.271073 5.014718 4.842852 5.088999 3.431444 2.484247 3.703233 6.655999 6.252788 6.776246 4.671068 5.408672 5.194940 0.965043 0.000000 4.988302 4.643804 5.359347 3.244572 3.608369 1.720529 2.191972 2.335238 2.151617 4.694331 4.486759 6.041280 6.829437 4.808531 4.554083 4.672786 5.730303 4.825846 5.935328 3.565282 3.468437 3.792093 3.009281 2.180443 2.964991 6.283035 5.956073 6.591447 3.498342 4.315172 3.894888 0.992065 1.565370 0.000000 6.183968 6.491965 4.092106 4.337751 5.027343 4.939522 4.709595 4.348886 4.488993 6.783044 7.230940 4.948758 5.458248 2.802756 3.181630 1.842631 4.274680 4.075649 4.445141 4.697679 3.875404 5.390482 2.777622 3.243083 2.991299 2.751915 3.124073 3.254478 3.851537 4.598426 3.344205 4.536205 5.425656 4.583263 0.000000 6.147029 6.716495 3.944118 4.260572 4.984890 5.691188 5.442422 4.445568 5.327395 7.131686 7.611769 4.677459 5.199934 3.712269 4.021476 2.737618 3.619074 3.591444 3.872797 5.322475 4.420510 5.909107 3.291647 3.684291 3.723973 1.772541 2.241543 2.303058 4.787693 5.540232 4.323078 4.906817 5.770596 5.118419 0.984197 0.000000 6.219805 6.497261 4.552307 4.059657 4.841613 4.439678 4.390873 3.884280 3.966746 6.776254 7.100005 5.393190 6.017800 3.104521 3.491435 2.276711 4.448659 4.072929 4.761900 4.734953 3.989528 5.408780 1.803898 2.320875 2.145754 3.192703 3.458501 3.490332 3.356712 4.133722 3.091032 3.799604 4.632390 3.910992 0.983523 1.578529 0.000000 3.599828 3.807191 1.796496 2.799897 2.990394 4.152910 3.504585 3.086445 4.249263 4.179355 4.766037 2.733433 3.325614 3.479332 2.998074 2.986245 3.438825 3.038519 3.127680 2.758761 1.779858 3.091561 4.142333 3.910569 4.278011 3.864895 3.499195 4.646127 4.717549 5.636074 4.214659 3.975344 4.914983 3.878405 2.786932 3.004139 3.073501 0.000000 3.113312 3.566469 2.070732 1.820054 2.111632 4.026256 3.514574 2.157373 4.242722 4.074959 4.525980 2.804463 3.600751 4.172814 3.748388 3.638376 2.963989 2.342021 2.824614 3.103564 2.221896 3.258293 3.895406 3.477007 4.188053 3.870849 3.338494 4.527197 4.899715 5.856579 4.578402 3.289237 4.187647 3.375999 3.096473 3.197029 3.129387 0.982603 0.000000 0.982723 2.348818 2.166850 2.941977 2.208049 5.920617 5.241359 3.682765 6.461605 3.258152 3.865699 1.813273 2.460549 6.535326 5.860208 6.147467 3.517780 3.199814 2.873365 4.266138 3.732742 3.752597 6.658942 6.084801 6.963709 5.653395 4.833052 6.347777 7.500675 8.441251 7.155159 5.252761 5.899053 5.358281 5.760889 5.644744 5.938092 3.175547 2.849609 0.000000 4.510135 4.756481 2.472667 3.225279 3.654391 4.282374 3.768639 3.406858 4.160886 5.084926 5.622255 3.405931 3.953513 2.933010 2.714779 2.243111 3.547304 3.226771 3.412830 3.299995 2.352513 3.829074 3.536919 3.517317 3.688329 3.262707 3.121029 4.016604 4.248469 5.139195 3.700673 4.044777 5.005541 3.989547 1.811283 2.111262 2.206690 0.981916 1.548784 4.070564 0.000000 0.965197 2.391917 3.714369 3.435085 2.506587 6.453414 5.883711 4.058262 7.148324 3.345797 3.657363 3.283386 3.850532 7.811873 7.112855 7.466878 4.447141 4.020724 3.986916 5.144066 4.809431 4.433119 7.501936 6.783185 7.839233 6.881111 5.989147 7.463036 8.418808 9.354693 8.209500 5.591145 6.022565 5.762830 7.043083 6.932963 7.072868 4.514770 3.997613 1.555789 5.404806 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3531,-1.579,.4297;-2.4349,-2.9773,-.21;-2.2947,.5159,-1.4271;-1.458,.0444,1.7108;-2.083,-.6671,1.4726;2.1886,-2.372,.6701;1.5522,-2.3749,-.0828;-.6467,-.3685,2.0798;2.903,-1.7683,.3843;-1.8786,-3.6901,-.5935;-1.6358,-4.2494,.1546;-3.2722,.5671,-1.3312;-3.6353,.5742,-2.2251;2.5808,.3831,-2.3818;1.9231,-.3188,-2.476;2.1018,1.1109,-1.9381;-2.6642,2.4073,.7696;-2.1895,1.6811,1.2186;-3.0414,1.9665,-.0135;.3882,-2.2696,-1.4143;.0821,-1.3429,-1.2983;-.3869,-2.8098,-1.1497;2.5829,1.2879,1.5289;2.0005,.6398,1.9721;3.1971,.7325,1.0082;-.6999,4.0644,-.2225;-1.4069,3.4887,.154;-.4841,4.6918,.4783;4.0218,-.4154,-.1786;4.9677,-.5045,-.3462;3.6095,-.1487,-1.0329;.9913,-.8263,2.5425;1.1495,-1.1885,3.423;1.411,-1.4584,1.9034;1.3321,2.283,-.7427;.6603,2.9741,-.5435;1.7185,2.0082,.1189;-.5835,.2684,-.9395;-.8352,.2028,.008;-3.465,-.8666,-.2378;.0875,.985,-.9592;-4.2342,-1.7535,.7832; 0.3434298 0.2869238 0.2148235 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= 476 RedAO= T EigKep= 1.23D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74078979808 -1070.74078980 1 1.067076415650e+03 -5.095098674634e+03 1.675097302478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT10783.100S Tue Nov 5 12:10:01 2024 -19.13262 -19.13089 -19.12900 -19.12769 -19.12755 -19.12294 -19.12199 -19.11909 -19.11868 -19.11846 -19.11505 -19.11376 -19.11151 -19.10872 -1.03105 -1.02596 -1.02010 -1.01961 -1.01467 -1.01285 -1.01092 -1.00814 -1.00761 -1.00276 -0.99792 -0.99244 -0.99134 -0.98566 -0.55430 -0.54412 -0.54110 -0.53848 -0.53660 -0.53362 -0.53133 -0.52944 -0.52679 -0.52483 -0.52204 -0.51918 -0.51730 -0.51614 -0.44151 -0.43945 -0.42787 -0.42078 -0.41519 -0.40945 -0.40411 -0.39981 -0.39632 -0.39249 -0.38451 -0.38023 -0.37461 -0.36615 -0.33281 -0.33020 -0.32804 -0.32716 -0.32568 -0.32533 -0.32164 -0.32083 -0.32054 -0.31802 -0.31717 -0.31549 -0.31427 -0.31010 -0.00168 0.02558 0.03234 0.04212 0.05504 0.06360 0.06981 0.07776 0.09082 0.09329 0.10176 0.10362 0.10889 0.11875 0.12293 0.12476 0.12800 0.13600 0.13990 0.14807 0.15149 0.15743 0.15966 0.16296 0.16721 0.17105 0.17346 0.17584 0.17675 0.18679 0.19113 0.19875 0.20274 0.20498 0.20779 0.21257 0.21437 0.21694 0.21967 0.22828 0.23039 0.23474 0.24353 0.24427 0.24980 0.25148 0.25291 0.25696 0.25981 0.26426 0.26689 0.27154 0.27528 0.27871 0.28107 0.28462 0.28658 0.28957 0.29401 0.29907 0.30083 0.30490 0.31000 0.31313 0.31463 0.31742 0.32638 0.32836 0.36130 0.37407 0.38174 0.38453 0.41430 0.41955 0.43140 0.45227 0.45814 0.46134 0.46303 0.47842 0.49158 0.49927 0.51379 0.51693 0.52452 0.53335 0.53764 0.54874 0.55660 0.56158 0.56559 0.57423 0.57778 0.58374 0.59107 0.59985 0.60952 0.61637 0.62169 0.62536 0.62914 0.63947 0.64596 0.65349 0.66113 0.66545 0.67677 0.68347 0.69699 0.70723 0.70825 0.74868 0.93204 0.94940 0.95270 0.96026 0.96546 0.97348 0.98813 0.99316 0.99777 1.00334 1.01079 1.01601 1.01781 1.02247 1.02500 1.02791 1.04198 1.04468 1.04904 1.05212 1.05953 1.06400 1.07423 1.07799 1.07890 1.08527 1.09116 1.09631 1.10583 1.11026 1.11428 1.11924 1.12424 1.13111 1.13468 1.13838 1.15130 1.15454 1.16748 1.17761 1.18724 1.19287 1.24113 1.25292 1.25855 1.26822 1.27741 1.28425 1.28885 1.29342 1.30058 1.31044 1.31267 1.31617 1.32766 1.33178 1.33801 1.34700 1.36136 1.37666 1.38045 1.38147 1.39414 1.39751 1.40377 1.40829 1.41022 1.42458 1.42618 1.43131 1.45432 1.46388 1.47034 1.48171 1.49227 1.49757 1.50243 1.52179 1.52706 1.53706 1.55109 1.56056 1.57368 1.57970 1.60121 1.60727 1.60939 1.61948 1.62594 1.64617 1.65498 1.65962 1.67033 1.68607 1.69879 1.71372 1.71698 1.72631 1.73005 1.73551 1.75150 1.75850 1.76667 1.78060 1.80206 1.80471 1.81997 1.83473 1.84185 1.85781 1.87826 1.89471 2.02718 2.03136 2.03413 2.04309 2.04628 2.05222 2.08846 2.19902 2.21203 2.21928 2.24495 2.26314 2.27314 2.28161 2.31193 2.32104 2.33640 2.35151 2.35894 2.36798 2.37960 2.39895 2.41146 2.42114 2.43069 2.46384 2.47820 2.49290 2.54063 2.54534 2.55297 2.57150 2.58247 2.59233 2.64735 2.66696 2.68093 2.69235 2.70090 2.72162 2.72469 2.72970 2.74824 2.75379 2.76044 2.77769 2.78940 2.80093 2.81747 2.83093 2.83939 2.85352 2.86269 2.88405 2.90180 2.91918 3.06915 3.07601 3.07918 3.08375 3.08835 3.09069 3.09778 3.10187 3.10487 3.10916 3.11376 3.11585 3.11966 3.12629 3.13334 3.14071 3.15151 3.15372 3.15507 3.15929 3.16265 3.16623 3.17803 3.18827 3.18871 3.19222 3.20544 3.21607 3.29986 3.30757 3.30822 3.31374 3.31831 3.32089 3.32267 3.32738 3.34031 3.35549 3.35668 3.37156 3.37798 3.40362 3.69195 3.69426 3.69673 3.70242 3.71541 3.72076 3.72822 3.73146 3.73490 3.74242 3.75382 3.76150 3.79391 3.82579 3.90019 3.90806 3.91280 3.92342 3.93088 3.93690 3.93818 3.94015 3.95092 3.95609 3.96348 3.97127 3.97761 4.03795 4.99782 5.00663 5.01500 5.02053 5.02652 5.02760 5.03600 5.04933 5.05136 5.06504 5.07357 5.08034 5.08844 5.21409 5.37274 5.38679 5.39526 5.40634 5.41795 5.42432 5.44070 5.45127 5.46381 5.47033 5.48919 5.49575 5.51997 5.57119 5.64374 5.65185 5.66301 5.66454 5.66761 5.67695 5.68219 5.69816 5.71403 5.73408 5.74462 5.75527 5.76756 5.83998 49.88126 49.88897 49.89870 49.90531 49.91235 49.91522 49.92166 49.92705 49.93573 49.94779 49.96122 49.96338 49.97636 49.99392 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 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 H H -0.735254 0.408750 0.360427 -0.844543 0.390516 -0.781904 0.408316 0.448488 0.381990 -0.722434 0.308720 -0.719007 0.347350 -0.680897 0.323334 0.377773 -0.712642 0.371217 0.346742 -0.849601 0.392550 0.437264 -0.739645 0.371047 0.368704 -0.750814 0.418629 0.317061 -0.768799 0.360019 0.405918 -0.765722 0.346631 0.414765 -0.910707 0.472968 0.418667 -0.790856 0.407661 0.402784 0.420039 0.344498 -0.00000 -4.6307 -3.3277 3.2490 6.5630 -76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564 19.7607 -18.9237 -0.8369 8.0101 6.2118 -12.1564 -18.9208 13.0890 43.0488 -16.0452 -67.7183 -26.8879 -35.4715 -20.6576 72.5867 30.6135 -2133.0446 -2425.9213 -987.2897 103.5261 9.1577 137.1003 -2.8501 180.9171 -107.0878 -1098.4965 -714.1033 -653.1258 -114.1186 -83.6163 -56.2417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF383water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7407898 RMSD=1.905e-09 Dipole=-0.4377295,-2.5060274,-0.4419671 Quadrupole=-7.8428431,6.1878467,1.6549964,2.8603274,-13.6568421,9.9803517 PG=C01 [X(H28O14)] 0 0.6051414749 -3.3000529139 -1.6240382216 0 1.6519085575 -3.4740223429 -0.1813442251 0 1.3336799612 -0.4888167249 -2.3471029294 0 -1.4174213245 -1.5063540728 -0.8757312333 0 -0.8468541035 -2.291000786 -0.9868969975 0 0.1114715323 -0.5816750275 3.2507025921 0 0.8651067515 -0.6827837428 2.6233579229 0 -1.6733053522 -1.4426269928 0.0705346999 0 0.0508301258 0.3818878243 3.4071499764 0 2.2282066093 -3.4872762468 0.6138901888 0 1.7479395174 -4.0152060246 1.2635645254 0 1.3307984278 -1.0828665312 -3.1308751739 0 2.1792691355 -0.9573447805 -3.5729549061 0 1.7311117312 2.7414039538 1.4088914344 0 2.1704699882 1.8887657019 1.2907614947 0 1.0857614764 2.7890607962 0.6759701693 0 -1.3858318054 -0.2316354876 -3.3852728964 0 -1.551843412 -0.6212454581 -2.5049202017 0 -0.4558876994 -0.46933593 -3.5542454474 0 2.1575745135 -0.8079910115 1.4180292467 0 1.7111851078 -0.3918063891 0.6477002076 0 2.2182552349 -1.756023233 1.1725646183 0 -2.1877571762 1.8824777908 1.5390799014 0 -2.266484363 0.9079698401 1.5396495508 0 -1.5564359257 2.0663903368 2.2632675701 0 -1.3637698601 2.4942907734 -2.9886257474 0 -1.3977152772 1.5202511827 -3.1403636726 0 -2.2768096088 2.7955537942 -3.0712831848 0 -0.1035680627 2.2189231008 3.3911334296 0 -0.0168339853 2.7947536903 4.1603772752 0 0.6094398842 2.4804750788 2.7632165709 0 -2.0849921562 -0.9443061362 1.7103812074 0 -2.755895402 -1.4366241023 2.1990734897 0 -1.2942732214 -0.8866674963 2.3067321252 0 -0.3906394887 2.6835696079 -0.4214817047 0 -0.7782969882 2.681861753 -1.3261154224 0 -1.1042536509 2.397821164 0.1920497479 0 0.8066732523 0.1911879054 -0.7699990749 0 -0.0008616386 -0.3686269083 -0.7683432093 0 0.9363630953 -2.6166074627 -2.2476884572 0 0.4633811226 1.1056314524 -0.6694870915 0 0.4489712067 -4.09114021 -2.1545075375 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6051,-3.3001,-1.624;1.6519,-3.474,-.1813;1.3337,-.4888,-2.3471;-1.4174,-1.5064,-.8757;-.8469,-2.291,-.9869;.1115,-.5817,3.2507;.8651,-.6828,2.6234;-1.6733,-1.4426,.0705;.0508,.3819,3.4072;2.2282,-3.4873,.6139;1.7479,-4.0152,1.2636;1.3308,-1.0829,-3.1309;2.1793,-.9573,-3.573;1.7311,2.7414,1.4089;2.1705,1.8888,1.2908;1.0858,2.7891,.676;-1.3858,-.2316,-3.3853;-1.5518,-.6212,-2.5049;-.4559,-.4693,-3.5542;2.1576,-.808,1.418;1.7112,-.3918,.6477;2.2183,-1.756,1.1726;-2.1878,1.8825,1.5391;-2.2665,.908,1.5396;-1.5564,2.0664,2.2633;-1.3638,2.4943,-2.9886;-1.3977,1.5203,-3.1404;-2.2768,2.7956,-3.0713;-.1036,2.2189,3.3911;-.0168,2.7948,4.1604;.6094,2.4805,2.7632;-2.085,-.9443,1.7104;-2.7559,-1.4366,2.1991;-1.2943,-.8867,2.3067;-.3906,2.6836,-.4215;-.7783,2.6819,-1.3261;-1.1043,2.3978,.192;.8067,.1912,-.77;-.0009,-.3686,-.7683;.9364,-2.6166,-2.2477;.4634,1.1056,-.6695;.449,-4.0911,-2.1545; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF383/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 14H2O CONF383 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1282.2148471532 42 42 42 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) -0.0447340285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.790908 0.000000 2.992765 3.701788 0.000000 2.805010 3.711425 3.281596 0.000000 1.879475 2.879630 3.138910 0.976512 0.000000 5.603248 4.745268 5.730431 4.496666 4.668772 0.000000 4.995804 4.034405 4.996265 4.258148 4.307100 0.985774 0.000000 3.393071 3.904748 3.974505 0.982322 1.587741 3.747017 3.679376 0.000000 6.259138 5.505342 5.959468 4.905537 5.220902 0.978063 1.552708 4.175464 0.000000 2.770869 0.982188 4.307948 4.408359 3.667369 4.458236 3.709606 4.438200 5.245350 0.000000 3.186798 1.545918 5.063986 4.570605 3.843230 4.291373 3.705870 4.443692 5.177796 0.965113 0.000000 2.777238 3.810574 0.983464 3.580185 3.286092 6.516325 5.786893 4.404894 6.821261 4.539801 5.299408 0.000000 3.429932 4.256148 1.561170 4.529085 4.198066 7.139973 6.340087 5.324739 7.419276 4.892098 5.738334 0.964931 0.000000 6.853151 6.416124 4.969886 5.759879 6.140913 4.130176 3.734964 5.557641 3.519048 6.298856 6.758194 5.949351 6.220963 0.000000 6.153873 5.585293 4.425740 5.393838 5.635816 3.766155 3.176894 5.230845 3.353007 5.418793 5.919135 5.393192 5.635260 0.966428 0.000000 6.526740 6.346788 4.465973 5.208099 5.683938 4.352051 3.986817 5.087847 3.784826 6.379768 6.861617 5.435433 5.769287 0.977712 1.537886 0.000000 4.059693 5.477782 2.922274 2.814908 3.206819 6.811800 6.432255 3.673111 6.969750 6.297124 6.763699 2.858215 3.643051 6.445022 6.245693 5.632679 0.000000 3.550288 4.878665 2.892869 1.858963 2.364210 5.991275 5.669627 2.705991 6.207045 5.677137 6.050538 2.985722 3.895492 6.115810 5.879028 5.357725 0.976922 0.000000 3.586703 4.984717 2.158732 3.028926 3.172159 6.829483 6.320868 3.945685 7.031527 5.803937 6.375056 1.935952 2.680029 6.302741 5.994372 5.557747 0.974602 1.524887 0.000000 4.227836 3.149828 3.867414 4.304607 4.124267 2.756165 1.771713 4.110249 3.132217 2.798249 3.236957 4.631592 4.993265 3.574935 2.699789 3.825992 5.996635 5.402239 5.627467 0.000000 3.852535 3.192316 3.020061 3.653935 3.580840 3.061169 2.168811 3.590560 3.312091 3.138533 3.675550 3.860038 4.284025 3.224409 2.413603 3.241893 5.087439 4.543018 4.728484 0.982792 0.000000 3.578708 2.259500 3.844001 4.180430 3.787396 3.183754 2.255583 4.056714 3.776475 1.819190 2.309412 4.445257 4.812418 4.529902 3.647018 4.710301 6.007253 5.387510 5.581159 0.981173 1.547156 0.000000 6.683130 6.811386 5.755517 4.231892 5.059299 3.779967 4.132336 3.671186 3.279135 7.013627 7.095653 6.556064 7.298521 4.014005 4.365300 3.504679 5.418654 4.798641 5.871317 5.112258 4.600943 5.725903 0.000000 5.996883 6.125151 5.478963 3.519081 4.316503 3.286551 3.675838 2.834690 3.022295 6.354327 6.358418 6.222353 7.027293 4.399926 4.550876 3.939797 5.131190 4.382665 5.578799 4.746747 4.278650 5.229197 0.977683 0.000000 6.970099 6.853158 6.011437 4.757850 5.482147 3.281645 3.681235 4.139437 2.594093 6.920056 6.993148 6.881186 7.560421 3.463174 3.855794 3.165908 6.100495 5.473484 6.440852 4.771831 4.396605 5.481676 0.978181 1.539393 0.000000 6.270018 7.252304 4.072679 4.524639 5.212786 7.111056 6.823200 4.995357 6.882535 7.852360 8.374808 4.480735 4.980799 5.383077 5.583070 4.417732 2.754721 3.158466 3.150755 6.536325 5.568462 6.943456 4.642563 4.882272 5.272817 0.000000 5.435624 6.557345 3.482260 3.780117 4.412087 6.895032 6.572230 4.377724 6.801771 7.233053 7.741512 3.771087 4.372692 5.654776 5.701107 4.726726 1.768963 2.239096 2.239820 6.232154 5.260290 6.512340 4.759471 4.799185 5.433479 0.986372 0.000000 6.896128 7.943183 4.934284 4.905651 5.680007 7.554936 7.375595 5.310124 7.294778 8.564440 9.020862 5.297219 5.847440 6.011516 6.295077 5.034763 3.171168 3.538483 3.769418 7.266583 6.316186 7.676764 4.700754 4.982347 5.432131 0.965004 1.550476 0.000000 7.490882 6.946504 6.505758 5.814640 6.329221 2.812350 3.153999 5.186270 1.843582 6.760988 6.842441 7.449552 7.987399 2.751058 3.113168 3.018555 7.319093 6.702798 7.455813 4.262407 4.199484 5.110099 2.808406 3.134453 1.845582 6.508860 6.695029 6.842391 0.000000 8.425733 7.805946 7.413031 6.769310 7.283424 3.499177 3.903014 6.117688 2.528607 7.555242 7.607989 8.367462 8.871614 3.260189 3.720189 3.654701 8.244393 7.645358 8.388233 5.022778 5.047684 5.884915 3.523685 3.935619 2.549493 7.280986 7.538701 7.576569 0.964800 0.000000 7.256895 6.724078 5.954543 5.765840 6.241084 3.140442 3.176654 5.277518 2.265119 6.546302 6.763062 6.925177 7.377672 1.777759 2.225996 2.163031 7.010034 6.484218 7.053129 3.875598 3.733531 4.802747 3.111338 3.498690 2.261069 6.080908 6.308959 6.516985 0.985429 1.563025 0.000000 4.889245 4.893109 5.325220 2.729382 3.259123 2.707128 3.099194 1.762642 3.033076 5.125688 4.931677 5.926600 6.789531 5.313944 5.129458 5.006168 5.192535 4.261148 5.531354 4.254812 3.980642 4.412037 2.833833 1.868961 3.106340 5.867263 5.484170 6.073521 4.093530 4.925477 4.483029 0.000000 5.420804 5.407968 6.187947 3.354221 3.811142 3.171538 3.722895 2.388036 3.555860 5.617762 5.273404 6.725665 7.609328 6.181710 6.012680 5.910549 5.874861 4.923631 6.271073 5.014718 4.842852 5.088999 3.431444 2.484247 3.703233 6.655999 6.252788 6.776246 4.671068 5.408672 5.194940 0.965043 0.000000 4.988302 4.643804 5.359347 3.244572 3.608369 1.720529 2.191972 2.335238 2.151617 4.694331 4.486759 6.041280 6.829437 4.808531 4.554083 4.672786 5.730303 4.825846 5.935328 3.565282 3.468437 3.792093 3.009281 2.180443 2.964991 6.283035 5.956073 6.591447 3.498342 4.315172 3.894888 0.992065 1.565370 0.000000 6.183968 6.491965 4.092106 4.337751 5.027343 4.939522 4.709595 4.348886 4.488993 6.783044 7.230940 4.948758 5.458248 2.802756 3.181630 1.842631 4.274680 4.075649 4.445141 4.697679 3.875404 5.390482 2.777622 3.243083 2.991299 2.751915 3.124073 3.254478 3.851537 4.598426 3.344205 4.536205 5.425656 4.583263 0.000000 6.147029 6.716495 3.944118 4.260572 4.984890 5.691188 5.442422 4.445568 5.327395 7.131686 7.611769 4.677459 5.199934 3.712269 4.021476 2.737618 3.619074 3.591444 3.872797 5.322475 4.420510 5.909107 3.291647 3.684291 3.723973 1.772541 2.241543 2.303058 4.787693 5.540232 4.323078 4.906817 5.770596 5.118419 0.984197 0.000000 6.219805 6.497261 4.552307 4.059657 4.841613 4.439678 4.390873 3.884280 3.966746 6.776254 7.100005 5.393190 6.017800 3.104521 3.491435 2.276711 4.448659 4.072929 4.761900 4.734953 3.989528 5.408780 1.803898 2.320875 2.145754 3.192703 3.458501 3.490332 3.356712 4.133722 3.091032 3.799604 4.632390 3.910992 0.983523 1.578529 0.000000 3.599828 3.807191 1.796496 2.799897 2.990394 4.152910 3.504585 3.086445 4.249263 4.179355 4.766037 2.733433 3.325614 3.479332 2.998074 2.986245 3.438825 3.038519 3.127680 2.758761 1.779858 3.091561 4.142333 3.910569 4.278011 3.864895 3.499195 4.646127 4.717549 5.636074 4.214659 3.975344 4.914983 3.878405 2.786932 3.004139 3.073501 0.000000 3.113312 3.566469 2.070732 1.820054 2.111632 4.026256 3.514574 2.157373 4.242722 4.074959 4.525980 2.804463 3.600751 4.172814 3.748388 3.638376 2.963989 2.342021 2.824614 3.103564 2.221896 3.258293 3.895406 3.477007 4.188053 3.870849 3.338494 4.527197 4.899715 5.856579 4.578402 3.289237 4.187647 3.375999 3.096473 3.197029 3.129387 0.982603 0.000000 0.982723 2.348818 2.166850 2.941977 2.208049 5.920617 5.241359 3.682765 6.461605 3.258152 3.865699 1.813273 2.460549 6.535326 5.860208 6.147467 3.517780 3.199814 2.873365 4.266138 3.732742 3.752597 6.658942 6.084801 6.963709 5.653395 4.833052 6.347777 7.500675 8.441251 7.155159 5.252761 5.899053 5.358281 5.760889 5.644744 5.938092 3.175547 2.849609 0.000000 4.510135 4.756481 2.472667 3.225279 3.654391 4.282374 3.768639 3.406858 4.160886 5.084926 5.622255 3.405931 3.953513 2.933010 2.714779 2.243111 3.547304 3.226771 3.412830 3.299995 2.352513 3.829074 3.536919 3.517317 3.688329 3.262707 3.121029 4.016604 4.248469 5.139195 3.700673 4.044777 5.005541 3.989547 1.811283 2.111262 2.206690 0.981916 1.548784 4.070564 0.000000 0.965197 2.391917 3.714369 3.435085 2.506587 6.453414 5.883711 4.058262 7.148324 3.345797 3.657363 3.283386 3.850532 7.811873 7.112855 7.466878 4.447141 4.020724 3.986916 5.144066 4.809431 4.433119 7.501936 6.783185 7.839233 6.881111 5.989147 7.463036 8.418808 9.354693 8.209500 5.591145 6.022565 5.762830 7.043083 6.932963 7.072868 4.514770 3.997613 1.555789 5.404806 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3531,-1.579,.4297;-2.4349,-2.9773,-.21;-2.2947,.5159,-1.4271;-1.458,.0444,1.7108;-2.083,-.6671,1.4726;2.1886,-2.372,.6701;1.5522,-2.3749,-.0828;-.6467,-.3685,2.0798;2.903,-1.7683,.3843;-1.8786,-3.6901,-.5935;-1.6358,-4.2494,.1546;-3.2722,.5671,-1.3312;-3.6353,.5742,-2.2251;2.5808,.3831,-2.3818;1.9231,-.3188,-2.476;2.1018,1.1109,-1.9381;-2.6642,2.4073,.7696;-2.1895,1.6811,1.2186;-3.0414,1.9665,-.0135;.3882,-2.2696,-1.4143;.0821,-1.3429,-1.2983;-.3869,-2.8098,-1.1497;2.5829,1.2879,1.5289;2.0005,.6398,1.9721;3.1971,.7325,1.0082;-.6999,4.0644,-.2225;-1.4069,3.4887,.154;-.4841,4.6918,.4783;4.0218,-.4154,-.1786;4.9677,-.5045,-.3462;3.6095,-.1487,-1.0329;.9913,-.8263,2.5425;1.1495,-1.1885,3.423;1.411,-1.4584,1.9034;1.3321,2.283,-.7427;.6603,2.9741,-.5435;1.7185,2.0082,.1189;-.5835,.2684,-.9395;-.8352,.2028,.008;-3.465,-.8666,-.2378;.0875,.985,-.9592;-4.2342,-1.7535,.7832; 0.3434298 0.2869238 0.2148235 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= 798 RedAO= T EigKep= 6.91D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 867 867 867 867 867 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75175351019 -1070.77804652022 -0.026293010030 -1070.77815416394 -0.000107643723 -1070.77817353367 -0.000019369731 -1070.77818382729 -0.000010293623 -1070.77818391038 -0.000000083089 -1070.77818392832 -0.000000017941 -1070.77818392879 -0.000000000471 -1070.77818393 8 1.066980890449e+03 -5.095432083544e+03 1.675488842458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 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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1.89233 1.91491 1.92739 1.96111 1.98460 2.01270 2.01768 2.02634 2.05169 2.07279 2.08674 2.13130 2.13481 2.15046 2.17067 2.17885 2.19292 2.20525 2.22291 2.23602 2.24074 2.25580 2.27403 2.29011 2.29728 2.31147 2.31624 2.33074 2.34868 2.35807 2.40795 2.42153 2.68993 2.70666 2.71393 2.73182 2.74294 2.74983 2.75598 2.76580 2.76939 2.78105 2.78778 2.80152 2.81471 2.82708 2.83953 2.84737 2.84919 2.87705 2.89660 2.92302 2.93329 2.95775 2.97273 2.98815 3.01189 3.04065 3.06610 3.07823 3.12208 3.13545 3.14384 3.15152 3.15651 3.16941 3.18415 3.19153 3.20127 3.21682 3.22806 3.23826 3.24209 3.24920 3.26116 3.26408 3.26823 3.27427 3.28852 3.29738 3.31254 3.31986 3.33428 3.33752 3.34731 3.35103 3.35986 3.36706 3.37127 3.37536 3.38512 3.39227 3.39589 3.41188 3.42522 3.43089 3.43455 3.43819 3.44258 3.44788 3.45515 3.46145 3.46726 3.47303 3.48310 3.48863 3.49449 3.50022 3.50632 3.51023 3.52262 3.53042 3.53206 3.54412 3.54780 3.55669 3.56242 3.56686 3.57307 3.58499 3.58833 3.59981 3.60712 3.61920 3.64248 3.64870 3.68205 3.68892 3.70163 3.70686 3.78751 3.81395 3.82169 3.82353 3.83196 3.86444 3.88552 3.92992 3.94353 3.97050 3.97278 3.98775 3.99774 4.01232 4.03753 4.04098 4.04615 4.05208 4.06348 4.08664 4.08967 4.10714 4.11623 4.12842 4.14113 4.14803 4.15466 4.17188 4.17376 4.18370 4.19324 4.20195 4.21230 4.22317 4.22810 4.23901 4.24674 4.25460 4.26051 4.27413 4.30115 4.31381 4.32443 4.32931 4.34821 4.35624 4.36697 4.37639 4.37802 4.40921 4.42140 4.43556 4.43889 4.45140 4.48313 4.49667 4.62791 4.64152 4.64458 4.64812 4.66013 4.66527 4.68585 4.73216 4.74926 4.75473 4.76206 4.77525 4.79263 4.82052 4.83620 4.84402 4.85555 4.86846 4.87786 4.88499 4.88969 4.89842 4.90580 4.90761 4.93992 4.94775 4.95783 4.99626 5.02934 5.03545 5.03790 5.04656 5.05511 5.05978 5.07217 5.08598 5.10164 5.12377 5.13212 5.15314 5.16222 5.16939 5.17320 5.18737 5.19751 5.20474 5.21127 5.21379 5.22382 5.22936 5.24373 5.25325 5.26804 5.27313 5.27996 5.28364 5.28755 5.29195 5.29575 5.30994 5.31710 5.32403 5.32579 5.33395 5.34294 5.34593 5.35538 5.36070 5.36477 5.37375 5.37608 5.38181 5.38497 5.39706 5.39945 5.40957 5.41227 5.41390 5.42288 5.42651 5.42795 5.43604 5.44695 5.44862 5.45496 5.46338 5.46397 5.46637 5.48340 5.49215 5.49799 5.51216 5.52125 5.52567 5.54636 5.55512 5.56937 5.58073 5.58167 5.58428 5.58787 5.58896 5.59272 5.59502 5.59596 5.60675 5.61109 5.61386 5.61633 5.62226 5.62448 5.65658 5.66156 5.67210 5.68754 5.69512 5.69808 5.70754 5.72157 5.72759 5.73614 5.73762 5.75961 5.76878 5.77603 5.78352 5.79129 5.82323 5.83175 5.85975 5.87020 5.88405 5.88860 5.92349 5.93387 5.96631 5.97672 5.99641 6.01113 6.02140 6.94400 6.95229 6.95804 6.95968 6.96862 6.97535 6.97929 6.98777 6.98999 7.00567 7.00827 7.01420 7.02131 7.02849 7.03416 7.04654 7.04971 7.05297 7.06515 7.08102 7.08897 7.10052 7.10413 7.12327 7.12556 7.14920 7.16047 7.18920 14.35755 14.36596 14.36972 14.37405 14.38388 14.38628 14.38755 14.38875 14.39004 14.39283 14.39476 14.39814 14.39884 14.40093 14.40247 14.40462 14.41099 14.41501 14.41959 14.42205 14.42753 14.42869 14.43270 14.44039 14.44372 14.44941 14.45361 14.45690 14.45943 14.46699 14.47875 14.48154 14.49110 14.49702 14.50351 14.51037 14.51517 14.52641 14.53792 14.56109 14.58250 14.59835 14.66740 14.66836 14.67297 14.67638 14.67698 14.68465 14.68699 14.69532 14.69956 14.70048 14.71044 14.72313 14.74770 14.76642 15.05298 15.06067 15.06304 15.06567 15.06755 15.07200 15.07728 15.07959 15.08580 15.08857 15.09059 15.09188 15.10277 15.11672 50.00267 50.01115 50.02637 50.03152 50.03380 50.04609 50.04784 50.06167 50.06442 50.06742 50.09556 50.10239 50.12099 50.13154 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 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 H H -0.730507 0.480391 0.421567 -0.903416 0.407534 -0.895017 0.481666 0.472826 0.410569 -0.777611 0.289521 -0.713862 0.304881 -0.716397 0.318336 0.393009 -0.723554 0.372885 0.329133 -0.967497 0.492620 0.467413 -0.816900 0.401433 0.397483 -0.806097 0.493529 0.295940 -0.750395 0.322854 0.451642 -0.786829 0.303751 0.495148 -0.965596 0.499930 0.458712 -0.951761 0.518250 0.432606 0.490715 0.301096 -0.00000 -4.5036 -3.1668 3.0985 6.3176 -75.3487 -113.1716 -95.6084 7.7314 5.9404 -11.7612 19.3609 -18.4620 -0.8988 7.7314 5.9404 -11.7612 -18.3680 12.5856 41.8878 -15.3539 -65.2051 -27.0028 -33.8142 -19.9019 69.7034 29.3254 -2120.4481 -2397.9211 -978.7533 98.1347 7.6142 133.3174 -1.9278 174.5259 -103.4077 -1087.3394 -705.6435 -643.4941 -111.8362 -79.6128 -54.4201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF383 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7781839 RMSD=7.313e-09 Dipole=-0.4148297,-2.4089569,-0.4501529 Quadrupole=-7.6703459,6.0003726,1.6699733,2.7954536,-13.2038385,9.8011344 PG=C01 [X(H28O14)] 0 0.6051414749 -3.3000529139 -1.6240382216 0 1.6519085575 -3.4740223429 -0.1813442251 0 1.3336799612 -0.4888167249 -2.3471029294 0 -1.4174213245 -1.5063540728 -0.8757312333 0 -0.8468541035 -2.291000786 -0.9868969975 0 0.1114715323 -0.5816750275 3.2507025921 0 0.8651067515 -0.6827837428 2.6233579229 0 -1.6733053522 -1.4426269928 0.0705346999 0 0.0508301258 0.3818878243 3.4071499764 0 2.2282066093 -3.4872762468 0.6138901888 0 1.7479395174 -4.0152060246 1.2635645254 0 1.3307984278 -1.0828665312 -3.1308751739 0 2.1792691355 -0.9573447805 -3.5729549061 0 1.7311117312 2.7414039538 1.4088914344 0 2.1704699882 1.8887657019 1.2907614947 0 1.0857614764 2.7890607962 0.6759701693 0 -1.3858318054 -0.2316354876 -3.3852728964 0 -1.551843412 -0.6212454581 -2.5049202017 0 -0.4558876994 -0.46933593 -3.5542454474 0 2.1575745135 -0.8079910115 1.4180292467 0 1.7111851078 -0.3918063891 0.6477002076 0 2.2182552349 -1.756023233 1.1725646183 0 -2.1877571762 1.8824777908 1.5390799014 0 -2.266484363 0.9079698401 1.5396495508 0 -1.5564359257 2.0663903368 2.2632675701 0 -1.3637698601 2.4942907734 -2.9886257474 0 -1.3977152772 1.5202511827 -3.1403636726 0 -2.2768096088 2.7955537942 -3.0712831848 0 -0.1035680627 2.2189231008 3.3911334296 0 -0.0168339853 2.7947536903 4.1603772752 0 0.6094398842 2.4804750788 2.7632165709 0 -2.0849921562 -0.9443061362 1.7103812074 0 -2.755895402 -1.4366241023 2.1990734897 0 -1.2942732214 -0.8866674963 2.3067321252 0 -0.3906394887 2.6835696079 -0.4214817047 0 -0.7782969882 2.681861753 -1.3261154224 0 -1.1042536509 2.397821164 0.1920497479 0 0.8066732523 0.1911879054 -0.7699990749 0 -0.0008616386 -0.3686269083 -0.7683432093 0 0.9363630953 -2.6166074627 -2.2476884572 0 0.4633811226 1.1056314524 -0.6694870915 0 0.4489712067 -4.09114021 -2.1545075375