Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF101 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1367,3.7524,-1.4497;.2554,3.0367,.6783;2.2293,2.1239,1.1664;3.5121,-.8212,-.076;4.4565,-.9103,-.2385;2.5108,1.1312,-1.6567;2.4763,1.8474,-.9984;3.2014,-.1236,-.7041;1.5942,.7815,-1.6468;-.7225,3.0368,.7591;-.9658,2.1082,.6832;2.0148,2.859,.5374;2.5379,3.6127,.828;-2.338,1.0509,-2.0446;-2.3278,2.0085,-1.8376;-2.8111,.6239,-1.3055;-2.1507,-2.7919,-.1817;-1.551,-2.7351,-.9507;-1.545,-2.9232,.5614;-2.336,.4245,2.5094;-2.3016,1.386,2.472;-2.7992,.1621,1.6843;-3.3538,-.4018,.1179;-4.2966,-.5968,.1064;-2.9042,-1.277,.0021;2.0653,-3.1926,-.4522;2.5841,-2.3704,-.3522;1.4123,-2.9963,-1.1477;.0306,.048,-1.3188;-.8159,.4805,-1.5992;-.0201,-.0525,-.3426;.2589,-3.0391,1.5455;.6334,-3.3514,2.3749;.9664,-3.1551,.8649;.0716,-.3376,1.4285;.1146,-1.3164,1.5226;-.7554,-.0555,1.8773;-.132,-2.497,-2.0819;-.0625,-1.5305,-1.8796;-.2309,-2.5602,-3.0369;2.4835,.7218,2.0873;3.0068,.1931,1.4589;-1.5171,4.0574,-2.1197;1.5807,.3495,1.9797;-1.5812,3.5933,-.655; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372121/Gau-38033.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372121/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF101 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 12 14 14 14 16 17 17 17 18 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 15 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 45 13 15 16 30 23 18 19 25 38 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 1.7967 0.9621 0.9826 0.9813 1.774 0.991 1.6966 0.9624 0.9888 1.8269 0.9734 1.7201 0.9811 1.896 1.758 0.9629 1.7455 0.9624 0.9798 0.9759 1.6853 1.8365 0.9769 0.9676 1.7019 1.8302 0.9629 0.9819 1.7687 1.7548 0.9628 0.9906 0.9773 0.9741 1.7157 0.9911 0.9827 1.6777 0.9621 0.9886 1.729 0.9842 0.9823 1.7473 0.9899 0.9623 0.9738 0.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 43 5 5 8 7 7 8 6 2 2 11 2 2 2 3 3 7 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 33 33 34 36 36 37 18 18 39 3 3 42 1 1 1 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 8 27 27 8 9 9 12 11 45 45 3 7 13 7 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 34 36 36 37 44 44 39 40 40 42 44 44 103.055 94.4531 104.5035 105.4471 113.2272 110.0353 100.1671 102.8429 96.2903 161.6185 104.1905 115.0588 96.8472 103.8023 111.0506 115.8897 93.7691 105.7633 122.0122 105.8188 105.4004 95.1381 103.1898 107.7624 108.3647 104.5369 103.0179 92.7911 114.7684 113.1594 105.5888 112.6525 104.1699 105.3132 105.0286 104.0704 96.5622 121.6563 105.8937 112.3058 106.3572 105.5832 103.4739 106.0765 111.5511 99.6418 106.187 108.8554 118.0411 93.1622 121.6805 105.9085 100.3117 96.6646 102.557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 4 6 1 14 17 20 17 4 14 26 32 20 29 35 1 10 12 4 6 1 14 17 20 17 4 14 26 32 20 29 35 1 2 3 8 9 15 16 18 22 25 27 30 34 36 37 39 44 45 2 3 8 9 15 16 18 22 25 27 30 34 36 37 39 44 45 12 41 6 29 14 23 38 23 23 26 29 32 35 35 38 41 10 12 41 6 29 14 23 38 23 23 26 29 32 35 35 38 41 10 17 6 3 2 3 2 1 1 3 1 2 1 4 1 4 2 9 17 6 3 2 3 2 1 1 3 1 2 1 4 1 4 2 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.37 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5501 174.3635 176.4689 175.1853 175.679 177.4658 179.0955 180.6384 179.2612 184.2167 172.158 175.9644 176.2059 177.6512 177.2338 177.0911 181.2088 185.1395 184.2951 190.584 182.7547 192.4548 166.1225 169.6722 180.6395 183.2119 175.166 177.2164 176.6488 185.3405 172.1134 192.0556 190.1767 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 15 15 43 43 43 43 45 45 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 11 45 45 45 2 2 7 7 13 13 8 9 6 6 6 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 28 28 9 9 30 30 31 31 33 33 34 34 36 36 37 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 10 10 10 10 14 14 14 14 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 41 41 41 41 41 41 7 7 12 12 12 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 38 38 38 38 38 38 35 35 35 35 41 41 41 41 2 11 2 11 16 30 16 30 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 7 13 3 7 13 42 44 42 44 42 44 12 12 2 3 13 22 24 25 22 24 25 9 31 39 9 31 39 16 22 24 16 22 24 39 40 39 40 16 24 25 16 24 25 36 44 36 44 33 36 33 36 18 40 18 40 18 40 37 44 37 44 3 42 3 42 96.3902 -11.3531 -6.8969 -114.6402 168.9875 69.6452 63.4214 -35.9209 -100.3584 155.8682 134.9604 31.1869 -120.4577 139.0743 -2.0096 -102.4776 71.257 -48.6708 -158.9865 171.6586 51.7308 -58.5849 -47.487 51.1701 -162.8496 -150.6401 -51.983 93.9972 128.8812 25.4136 17.3343 -86.1333 -107.2162 149.3162 -65.4081 33.5119 -52.7284 53.6239 164.8631 -40.7458 93.6551 -152.2824 64.5779 -161.0212 -46.9586 -44.6781 78.2022 -173.9504 -152.4442 -29.564 78.2835 4.7541 -116.7177 124.767 115.9234 -5.5484 -124.0637 -85.9971 163.3872 24.9889 -85.6269 36.0246 -97.5568 148.9044 -66.5044 159.9142 46.3754 174.9505 50.0781 -79.9785 155.1491 -83.3574 32.4574 170.1723 -74.0129 160.0052 -75.9808 -63.4155 60.5985 47.3292 171.3432 -83.4994 46.2752 165.3231 -64.9023 155.8847 55.1242 -80.1177 179.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1466.2794324042 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.39D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00085 0.00158 0.00193 0.00234 0.00302 0.00331 0.00385 0.00409 0.00423 0.00450 0.00485 0.00536 0.00563 0.00568 0.00648 0.00684 0.00723 0.00788 0.00833 0.00920 0.01032 0.01180 0.01209 0.01274 0.01302 0.01423 0.01553 0.01622 0.01693 0.01838 0.01968 0.01999 0.02178 0.02334 0.02460 0.02602 0.02659 0.02830 0.02909 0.03102 0.03218 0.03363 0.03566 0.03708 0.03868 0.04054 0.04112 0.04317 0.04474 0.04551 0.04639 0.04841 0.05122 0.05267 0.05282 0.05518 0.05537 0.05733 0.05737 0.05819 0.05926 0.06124 0.06245 0.06404 0.06511 0.06732 0.06847 0.06994 0.07052 0.07090 0.07246 0.07457 0.07637 0.07800 0.08000 0.08117 0.08440 0.08478 0.08889 0.09031 0.09222 0.09463 0.09698 0.10498 0.10633 0.11117 0.11477 0.11607 0.12344 0.12689 0.13580 0.14372 0.14581 0.16756 0.19131 0.23329 0.29457 0.40844 0.43312 0.46084 0.46789 0.47480 0.48414 0.48833 0.49364 0.49527 0.50065 0.50396 0.50739 0.50820 0.51281 0.51950 0.52369 0.52600 0.53510 0.54296 0.54421 0.54725 0.54993 0.55027 0.55205 0.56298 0.57012 0.57243 0.58456 0.63246 0.74327 1.47938 -2.11590546e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.45181 1.82280 1.86246 1.84742 3.51460 1.86514 3.36550 1.82389 1.86949 3.40264 1.84727 3.31863 1.85692 3.51594 3.35897 1.83302 3.31795 1.82355 1.84767 1.84916 3.35654 3.47153 1.84984 1.84823 3.26085 3.46026 1.84743 1.85197 3.35374 3.41632 1.82313 1.87160 1.85251 1.84990 3.28051 1.86243 1.86088 3.26080 1.82335 1.87156 3.33987 1.85813 1.86500 3.65308 1.87023 1.82319 1.85107 1.84054 2.23958 2.03299 1.86286 1.85372 2.07354 1.96392 1.72958 1.81522 1.72547 2.89113 1.80741 2.15985 1.75594 1.57216 1.87614 2.14437 1.65228 1.85523 2.17233 1.82948 1.71112 1.68380 1.80319 1.81564 1.91191 1.82190 1.75065 1.72748 1.43316 2.13695 2.01949 2.07485 1.91215 1.85789 1.82428 1.89032 1.72401 2.18990 1.85676 1.82630 1.83030 1.85228 1.89550 1.86194 2.11822 1.84258 1.84787 1.67351 2.59782 1.71951 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-0.00007 -0.00001 -0.00010 -0.00005 0.00027 0.00008 0.00003 0.00015 -0.00003 -0.00009 -0.00007 -0.00004 0.00004 -0.00001 0.00002 0.00010 0.00006 0.00004 -0.00023 -0.00024 -0.00023 -0.00024 -0.00134 -0.00142 0.00140 0.00135 0.00139 0.00008 0.00025 0.00014 -0.00004 0.00013 0.00003 -0.00028 -0.00004 -0.00001 -0.00027 -0.00003 -0.00000 -0.00011 -0.00012 -0.00027 -0.00011 -0.00012 -0.00027 0.00008 0.00002 0.00013 0.00008 -0.00003 0.00009 0.00002 0.00004 0.00016 0.00009 0.00002 -0.00024 0.00002 -0.00024 -0.00019 0.00003 -0.00015 0.00006 0.00009 0.00023 -0.00006 0.00008 -0.00005 0.00008 -0.00003 0.00023 -0.00017 0.00008 -0.00007 -0.00006 0.00023 0.00023 3.45175 1.82280 1.86246 1.84742 3.51462 1.86514 3.36549 1.82389 1.86949 3.40265 1.84727 3.31865 1.85692 3.51588 3.35896 1.83302 3.31793 1.82355 1.84768 1.84916 3.35659 3.47154 1.84983 1.84824 3.26085 3.46032 1.84744 1.85197 3.35371 3.41633 1.82312 1.87159 1.85251 1.84990 3.28050 1.86243 1.86088 3.26080 1.82335 1.87157 3.33991 1.85813 1.86501 3.65306 1.87023 1.82319 1.85107 1.84053 2.23946 2.03302 1.86286 1.85372 2.07349 1.96395 1.72948 1.81522 1.72542 2.89100 1.80741 2.15970 1.75591 1.57207 1.87642 2.14415 1.65236 1.85522 2.17229 1.82948 1.71102 1.68378 1.80319 1.81561 1.91198 1.82190 1.75057 1.72752 1.43319 2.13681 2.01953 2.07500 1.91209 1.85790 1.82425 1.89029 1.72398 2.18987 1.85691 1.82619 1.83031 1.85224 1.89553 1.86194 2.11836 1.84264 1.84787 1.67342 2.59807 1.71952 2.23406 1.85782 1.70756 1.77722 1.82557 2.89933 2.98096 3.00197 3.12352 3.00053 3.00621 2.98908 3.06480 3.07150 3.07495 3.15294 2.99722 3.05895 3.02792 3.09311 3.15562 3.11127 3.37538 3.31672 3.27058 3.30237 3.04621 3.20080 2.93300 3.00301 3.12135 3.15454 2.99721 3.00664 3.00984 3.21157 3.01624 3.28982 3.41519 1.05019 -0.90196 -1.69820 2.63283 -1.90712 2.67941 1.85541 0.15874 -1.59043 2.86018 2.32685 0.49427 -2.05970 2.41667 0.13041 -1.67641 1.35812 -0.77727 -2.75823 3.10568 0.97029 -1.01067 -0.51100 1.11398 -2.35674 -2.35024 -0.72526 2.08721 2.32649 0.48031 0.44776 -1.39842 -1.78758 2.64943 -0.78849 0.98433 -1.18707 0.41086 2.39053 -0.29534 1.77650 -2.16676 1.42645 -2.78489 -0.44496 -1.29332 0.84668 2.81514 -3.13546 -0.99546 0.97300 -0.30730 -1.86314 2.13947 1.59817 0.04233 -2.23824 -1.27511 2.94970 0.66872 -1.38966 0.32070 -1.81201 2.30997 -1.45266 2.69782 0.53662 -2.81339 0.99881 -0.96481 2.84739 -1.75079 0.56371 2.66240 -1.30629 2.76223 -1.17522 -1.15002 1.19573 0.79734 -3.14010 -1.57663 1.21181 2.58846 -0.90628 2.72988 0.98616 -1.15207 -2.89580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000016 0.000707 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.303522e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 12 14 14 14 16 17 17 17 18 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 15 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 45 13 15 16 30 23 18 19 25 38 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8266 0.9646 0.9856 0.9776 1.8598 0.987 1.7809 0.9652 0.9893 1.8006 0.9775 1.7561 0.9826 1.8606 1.7775 0.97 1.7558 0.965 0.9777 0.9785 1.7762 1.8371 0.9789 0.978 1.7256 1.8311 0.9776 0.98 1.7747 1.8078 0.9648 0.9904 0.9803 0.9789 1.736 0.9856 0.9847 1.7255 0.9649 0.9904 1.7674 0.9833 0.9869 1.9331 0.9897 0.9648 0.9795 0.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 43 5 5 8 7 7 8 6 2 2 11 2 2 2 3 3 7 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 33 33 34 36 36 37 18 18 39 3 3 42 1 1 1 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 8 27 27 8 9 9 12 11 45 45 3 7 13 7 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 34 36 36 37 44 44 39 40 40 42 44 44 128.3185 116.4816 106.734 106.2105 118.805 112.5243 99.0978 104.0044 98.8619 165.6494 103.5568 123.7505 100.6081 90.0784 107.4949 122.8635 94.6689 106.2968 124.4651 104.8215 98.0402 96.4748 103.3152 104.0285 109.5445 104.3869 100.3049 98.9773 82.1142 122.438 115.7082 118.8804 109.5583 106.4492 104.5233 108.3074 98.7784 125.4717 106.3843 104.6394 104.8684 106.128 108.604 106.6814 121.3653 105.5723 105.8751 95.8849 148.8444 98.5209 127.9954 106.4453 97.8367 101.8264 104.5969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 6 1 14 17 20 17 4 14 26 32 20 29 35 1 10 12 4 6 1 14 17 20 17 4 14 26 32 20 29 35 2 3 8 9 15 16 18 22 25 27 30 34 36 37 39 44 45 2 3 8 9 15 16 18 22 25 27 30 34 36 37 39 44 12 41 6 29 14 23 38 23 23 26 29 32 35 35 38 41 10 12 41 6 29 14 23 38 23 23 26 29 32 35 35 38 41 17 6 3 2 3 2 1 1 3 1 2 1 4 1 4 2 9 17 6 3 2 3 2 1 1 3 1 2 1 4 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.799 172.0032 178.9614 171.9159 172.2426 171.2639 175.6012 175.9861 176.1824 180.6495 171.7246 175.2656 173.4859 177.2202 180.8081 178.2628 193.3936 190.0351 187.3905 189.2138 174.5373 183.3942 168.0488 172.0613 178.8415 180.7449 171.7262 172.2676 172.4495 184.0142 172.816 188.4955 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 15 15 43 43 43 43 45 45 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 11 45 45 45 2 2 7 7 13 13 8 9 6 6 6 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 28 28 9 9 30 30 31 31 33 33 34 34 36 36 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 10 10 10 10 14 14 14 14 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 41 41 41 41 41 41 7 7 12 12 12 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 38 38 38 38 38 38 35 35 35 35 41 41 41 2 11 2 11 16 30 16 30 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 7 13 3 7 13 42 44 42 44 42 44 12 12 2 3 13 22 24 25 22 24 25 9 31 39 9 31 39 16 22 24 16 22 24 39 40 39 40 16 24 25 16 24 25 36 44 36 44 33 36 33 36 18 40 18 40 18 40 37 44 37 44 3 42 3 60.1825 -51.6725 -97.3008 150.8442 -109.2595 153.526 106.308 9.0935 -91.1311 163.8684 133.3109 28.3105 -118.0082 138.4658 7.4776 -96.0484 77.7993 -44.5392 -158.0364 177.9336 55.5951 -57.9021 -29.2745 63.8284 -135.0331 -134.6584 -41.5555 119.583 133.295 27.5175 25.6678 -80.1097 -102.4077 151.8148 -45.1006 56.4793 -68.0947 23.4629 136.8877 -16.9262 101.7718 -124.154 81.7319 -159.5702 -25.496 -74.0857 48.5136 161.2961 -179.6329 -57.0336 55.7489 -17.6009 -106.7433 122.5984 91.5746 2.4322 -128.226 -73.0627 169.0037 38.3074 -79.6262 18.3765 -103.8258 132.3506 -83.2337 154.564 30.7404 -161.1962 57.2412 -55.2807 163.1567 -100.3018 32.2969 152.5527 -74.8485 158.2588 -67.3478 -65.8878 68.5057 45.687 -179.9195 -90.3328 69.4186 148.3179 -51.9306 156.4146 56.5062 -66.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0501804546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1367,3.7524,-1.4497;.2554,3.0367,.6783;2.2293,2.1239,1.1664;3.5121,-.8212,-.076;4.4565,-.9103,-.2385;2.5108,1.1312,-1.6567;2.4763,1.8474,-.9984;3.2015,-.1236,-.7041;1.5942,.7815,-1.6468;-.7225,3.0369,.7592;-.9658,2.1083,.6832;2.0148,2.859,.5374;2.538,3.6127,.828;-2.338,1.0509,-2.0446;-2.3278,2.0085,-1.8376;-2.8111,.6239,-1.3055;-2.1507,-2.7919,-.1817;-1.551,-2.7351,-.9507;-1.545,-2.9232,.5614;-2.336,.4245,2.5094;-2.3016,1.386,2.4721;-2.7992,.1621,1.6843;-3.3538,-.4018,.1179;-4.2966,-.5968,.1064;-2.9042,-1.277,.0021;2.0653,-3.1926,-.4522;2.5841,-2.3704,-.3522;1.4123,-2.9963,-1.1477;.0306,.048,-1.3188;-.8159,.4805,-1.5992;-.0201,-.0525,-.3426;.2589,-3.0391,1.5455;.6334,-3.3514,2.3749;.9664,-3.1551,.8649;.0716,-.3376,1.4285;.1146,-1.3164,1.5226;-.7554,-.0555,1.8773;-.132,-2.497,-2.0819;-.0625,-1.5305,-1.8796;-.2309,-2.5602,-3.0369;2.4835,.7219,2.0873;3.0068,.1931,1.4589;-1.5171,4.0574,-2.1197;1.5807,.3495,1.9797;-1.5811,3.5933,-.655; 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4.879487 6.033536 4.113889 3.221420 2.866926 5.022189 5.775339 0.979825 0.000000 3.203553 4.377281 5.810831 6.601719 7.504003 5.357521 5.435744 6.088598 4.421295 3.800928 3.092420 5.628587 6.488209 0.975895 1.560046 0.000000 6.665987 6.364077 6.720591 5.996811 6.870089 6.268610 6.602947 6.003150 5.379603 6.074442 5.114990 7.056942 8.001350 4.274618 5.081072 3.656079 0.000000 6.532947 6.263467 6.510206 5.482969 6.318761 5.651955 6.100875 5.428279 4.769016 6.076647 5.144923 6.798761 7.757463 4.018648 4.887940 3.605118 0.976915 0.000000 6.997016 6.227023 6.331214 5.513481 6.380353 6.148757 6.431353 5.653991 5.334393 6.019788 5.066148 6.790146 7.711009 4.818049 5.539864 4.203654 0.967635 1.523834 0.000000 5.175869 4.109991 5.053065 6.514299 7.447858 6.430174 6.122692 6.425768 5.731324 3.534286 2.836855 5.361434 6.061963 4.596933 4.626660 3.849586 4.197779 4.751017 3.953172 0.000000 4.583371 3.532813 4.772690 6.720401 7.634966 6.345932 5.923282 6.530780 5.701566 2.855323 2.346535 4.954210 5.575202 4.529235 4.354459 3.887192 4.951746 5.409504 4.774151 0.962869 0.000000 4.811559 4.313447 5.422394 6.625544 7.582365 6.348010 6.153663 6.464821 5.548141 3.665028 2.854995 5.635856 6.412872 3.861037 4.004413 3.025315 3.553684 4.110435 3.514735 0.981930 1.538161 0.000000 4.603923 5.016388 6.216888 6.881415 7.834930 6.316054 6.347818 6.612432 5.384891 4.377138 3.510353 6.295297 7.164749 2.796153 3.268978 1.836488 2.692496 3.136283 3.134647 2.727344 3.137778 1.754847 0.000000 5.099234 5.852366 7.149323 7.814026 8.765472 7.241193 7.284666 7.556541 6.298808 5.138413 4.329433 7.208449 8.059254 3.343340 3.800396 2.385474 3.083220 3.637078 3.631888 3.265177 3.675250 2.303893 0.962801 0.000000 5.290658 5.389667 6.266946 6.432966 7.373773 6.154120 6.301789 6.253658 5.214610 4.893049 3.959926 6.448988 7.362642 3.150932 3.809335 2.309080 1.701937 2.205765 2.206952 3.082961 3.681750 2.216297 0.990636 1.553102 0.000000 8.178315 6.584733 5.559868 2.803264 3.312419 4.510492 5.086197 3.282219 4.176489 6.931520 6.210968 6.132177 6.940820 6.319199 6.947731 6.250894 4.243651 3.679074 3.759549 6.420774 6.970341 6.283524 6.122130 6.893788 5.345349 0.000000 7.808860 5.976771 4.757184 1.826874 2.377081 3.737364 4.268390 2.356449 3.548297 6.434854 5.807938 5.334953 6.098583 6.228649 6.745960 6.243610 4.756569 4.194057 4.264923 6.340966 6.779219 6.288174 6.273347 7.120380 5.607406 0.977334 0.000000 7.630874 6.408571 5.677924 3.207620 3.800670 4.301361 4.961439 3.413215 3.814980 6.677730 5.921439 6.122621 6.989232 5.590001 6.285855 5.564835 3.697242 2.981240 3.416377 6.255052 6.789716 5.977647 5.572083 6.318324 4.786461 0.974069 1.548450 0.000000 4.293778 3.601635 3.914112 3.797527 4.655569 2.727477 3.053235 3.234481 1.758042 3.717318 3.040614 3.909541 4.858314 2.672562 3.110429 2.899446 3.757077 3.222149 3.852973 4.516379 4.647589 4.127862 3.704068 4.601208 3.480395 3.923369 3.647371 3.347507 0.000000 3.531569 3.587376 4.429765 4.769315 5.619992 3.390280 3.614998 4.159989 2.429354 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3.625136 5.055952 5.707624 4.323706 0.962084 0.000000 7.918342 6.235349 5.436373 3.579538 4.293879 5.207301 5.547728 4.080111 4.711700 6.419077 5.609794 6.113590 6.948042 6.088887 6.694663 5.767256 3.308066 3.132093 2.540224 5.140436 5.821107 5.084825 5.177142 5.900779 4.387906 1.715726 2.171226 2.067488 3.988004 4.739811 3.472374 0.988573 1.558728 0.000000 5.467067 3.461596 3.283788 3.786075 4.725910 4.198271 4.055457 3.793402 3.609491 3.530677 2.759349 3.845538 4.695591 4.449364 4.682860 4.087722 3.681685 3.747246 3.170263 2.746928 3.113214 2.925169 3.668163 4.571238 3.431154 3.957684 3.689998 3.937381 2.774572 3.259439 1.796273 2.710564 3.208458 3.009477 0.000000 6.292452 4.436432 4.053889 3.787239 4.702961 4.673278 4.684236 3.988618 4.078609 4.498241 3.687812 4.691969 5.536320 4.933947 5.320810 4.508046 3.195795 3.302162 2.501989 3.163868 3.747380 3.271466 3.852215 4.688492 3.380375 3.350395 3.274768 3.411186 3.153057 3.720166 2.257034 1.728967 2.266490 2.130527 0.984215 0.000000 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3.916128 3.548092 4.682330 5.625777 1.776204 2.143991 2.122361 4.034813 3.588448 4.150262 3.757712 3.484960 3.459876 3.367816 4.252497 3.425295 4.806326 4.682119 4.179911 0.985557 0.000000 3.776658 3.429782 3.708126 3.782324 4.726985 3.136846 3.294890 3.406733 2.262001 3.327377 2.659157 3.959250 4.920339 3.096211 3.175983 3.146576 3.753628 3.425248 3.494178 3.463711 3.442564 3.399668 3.747150 4.710253 3.559952 3.799597 3.594903 3.439946 0.984737 1.561761 0.000000 6.443862 5.964792 5.579336 4.406296 5.219720 5.693869 5.915151 4.813462 5.093855 5.710593 4.749742 6.308533 7.124420 5.802772 5.985429 5.306065 2.820250 3.054573 1.860805 4.504454 5.175894 4.362786 4.540797 5.238898 3.801123 2.714897 3.168691 2.963540 4.104848 4.664682 3.431801 0.000000 7.165562 6.559418 6.071265 4.898799 5.625097 6.466753 6.633123 5.437931 5.935370 6.287799 5.318398 6.878316 7.632909 6.702739 6.837209 6.173125 3.512658 3.860431 2.544006 5.056117 5.799946 4.992154 5.271680 5.894162 4.536790 3.222126 3.686092 3.659373 5.037587 5.603473 4.320306 0.964878 0.000000 6.824469 6.053800 5.393304 3.667464 4.430888 5.192222 5.516677 4.141684 4.682550 5.953361 5.023591 6.117644 6.913643 5.982234 6.247390 5.587944 3.066314 3.002243 2.238774 5.196415 5.759810 5.021313 5.033454 5.771714 4.245258 1.735973 2.245821 2.119102 3.934789 4.639289 3.413048 0.990389 1.568589 0.000000 3.975790 3.375886 3.677510 4.266730 5.197235 4.397426 4.268077 4.223568 3.729653 2.991926 2.039507 4.217865 5.087244 4.224042 4.022815 4.032033 4.017925 4.085815 3.416772 2.756403 3.051116 3.055599 4.042979 4.943767 3.854305 4.181663 4.039114 4.173929 2.779463 3.158793 1.795260 2.743032 3.383805 3.123644 0.000000 4.843173 4.289399 4.267626 4.163442 5.083110 4.792112 4.798766 4.306998 4.138809 3.958949 2.996973 4.915404 5.765345 4.729866 4.683910 4.392520 3.443129 3.585612 2.689922 3.213151 3.718571 3.335568 4.058269 4.910666 3.649792 3.545712 3.574171 3.628798 3.131332 3.610907 2.215285 1.767381 2.414503 2.245953 0.983280 0.000000 3.418296 3.654647 4.406724 5.219668 6.159808 5.086635 4.948868 5.114746 4.329510 3.033931 2.182679 4.832432 5.701171 3.836673 3.544468 3.530520 3.948188 4.171881 3.464410 1.774724 2.173965 2.157054 3.417427 4.266017 3.410273 4.931637 4.899346 4.818237 3.111675 3.191268 2.209107 3.179374 3.789922 3.744442 0.986916 1.572177 0.000000 6.393073 6.426457 6.168449 4.328660 5.061587 4.320815 5.071203 4.143512 3.618288 6.440557 5.771030 6.443623 7.335351 4.359779 5.059654 4.166961 2.788760 1.831090 3.031228 5.693599 5.901678 5.138540 4.276654 4.965186 3.598643 2.791774 3.164535 1.828013 2.709850 3.146307 3.126194 3.815986 4.692145 3.329661 4.377059 4.067010 4.741592 0.000000 5.494362 5.491307 5.375741 3.996694 4.809822 3.579235 4.261277 3.658172 2.772598 5.514912 4.898057 5.585738 6.498857 3.608134 4.229491 3.544272 3.038283 2.206669 3.177462 5.050948 5.148518 4.583476 3.959410 4.761913 3.445484 3.048147 3.172299 2.204493 1.725542 2.212154 2.243074 3.782769 4.723047 3.393738 3.707124 3.593035 4.071450 0.989681 0.000000 6.845522 6.970494 6.724037 4.814762 5.450255 4.514658 5.359555 4.523234 3.880870 7.044032 6.456894 6.896104 7.762137 4.583101 5.375601 4.495874 3.517647 2.541410 3.904308 6.413800 6.535407 5.814448 4.797359 5.410682 4.199640 3.486396 3.792079 2.513717 3.188296 3.507827 3.806174 4.773922 5.636008 4.250234 5.226655 4.991355 5.565622 0.964790 1.565541 0.000000 5.829448 3.197029 1.780946 2.797192 3.395654 3.740458 3.296677 2.987649 3.749684 3.537264 2.952631 2.750695 3.276011 6.398277 6.160158 6.509775 6.283005 6.091749 5.562578 5.478119 5.549885 5.916509 6.841558 7.773790 6.553541 4.358499 3.671994 4.772401 4.157496 4.916517 3.496531 4.184192 4.509707 4.029672 2.899985 3.146251 3.794877 5.679757 5.058926 6.407966 0.000000 6.276945 3.774372 2.146393 1.830035 2.451153 3.264136 3.030295 2.157729 3.356492 4.193175 3.588254 3.024947 3.574132 6.440177 6.343492 6.557025 6.043852 5.733890 5.357035 5.916507 6.012390 6.214971 6.898663 7.837767 6.509411 3.619967 2.832075 4.068246 3.934917 4.811498 3.422351 4.016822 4.398315 3.636979 3.207598 3.280485 4.176722 5.117626 4.583059 5.798432 0.979543 0.000000 0.964585 3.897312 5.923371 8.022340 8.862376 6.372469 5.999684 7.445918 5.716043 3.223121 3.663970 5.606243 6.251250 3.511325 2.540053 3.902614 7.125714 7.164341 7.108175 3.478764 2.508372 3.899524 5.036884 5.572361 5.766987 8.506758 8.274159 8.121939 4.926608 4.278102 4.730111 7.352963 8.042274 7.763056 4.852652 5.733403 4.263189 7.328803 6.429760 7.747399 6.571980 7.079762 0.000000 5.097540 2.945926 2.198040 3.154278 3.928143 3.811184 3.451585 3.257774 3.566439 3.047961 2.279823 3.039091 3.741351 5.636555 5.390934 5.670230 5.502053 5.387574 4.793585 4.524912 4.647549 4.952506 5.918108 6.841015 5.659407 4.151605 3.625948 4.452580 3.564951 4.246469 2.768759 3.532223 3.945911 3.539528 1.933128 2.256902 2.824235 5.179615 4.524587 5.965606 0.973970 1.545638 5.882818 0.000000 0.985569 2.438394 4.394727 6.528105 7.358609 5.047537 4.615171 5.989155 4.431199 1.755783 2.156549 4.162481 4.878489 3.318058 2.431748 3.719482 6.387032 6.351601 6.220643 3.047641 2.194035 3.574426 4.810417 5.554340 5.315663 7.200914 6.884349 6.908868 3.795487 3.390419 3.469543 6.187943 6.878091 6.516426 3.542271 4.488818 3.165253 6.360301 5.422021 6.862293 5.018260 5.524942 1.564998 4.359092 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0929,3.2826,-.3283;1.242,3.1994,.3463;2.9886,2.0335,.5146;3.4923,-1.1972,-.2341;4.4227,-1.4018,-.3892;2.5171,.5903,-2.0591;2.7156,1.4003,-1.5492;3.214,-.6,-.9721;1.566,.4223,-1.8778;.3791,3.1944,.8059;.3021,2.2851,1.1349;2.9366,2.6868,-.2234;3.712,3.2547,-.1374;-2.5181,1.0528,-1.9599;-2.4394,1.8839,-1.4508;-3.0105,.4449,-1.3721;-2.1985,-2.9226,.2734;-1.6234,-2.9413,-.5185;-1.5711,-2.75,1.0035;-2.7104,1.2706,1.5593;-2.6039,2.0281,.9505;-3.1412,.5791,1.0146;-3.7123,-.7047,-.1229;-4.6443,-.9537,-.1145;-3.1983,-1.5371,.0317;1.6619,-3.2472,.1815;2.3378,-2.5539,.0278;1.038,-3.1519,-.5668;-.0618,-.0173,-1.3151;-.9029,.3979,-1.6174;-.059,.1004,-.3375;-.0881,-2.3579,2.0569;.0808,-2.7134,2.9379;.6195,-2.7176,1.4646;-.1274,.3154,1.4436;-.1172,-.6162,1.7579;-1.0553,.63,1.5617;-.2837,-2.6844,-1.74;-.2048,-1.7006,-1.6665;-.2927,-2.888,-2.6831;2.7372,.7044,1.6731;3.0432,-.0302,1.1021;-2.4682,4.171,-.3462;1.7665,.6242,1.6773;-1.1635,3.3735,-.0133; 0.3078740 0.2796170 0.1991414 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.23D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 1.65326443e-01 7.60268539e-01 3.40868319e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.002841564 -0.000013744 -0.000593842 0.002380341 -0.000169623 -0.000366031 0.000598574 -0.000368691 0.000790958 -0.001591711 -0.001061279 0.002237118 0.002862275 -0.000793109 -0.000260063 0.001890045 0.000007618 -0.001994973 -0.000149589 0.002660348 0.001946075 0.000035271 0.000771581 -0.001154540 -0.002747777 -0.001225943 -0.000069715 -0.001647311 0.002053248 0.000974721 -0.000694989 -0.003865120 0.000911114 -0.000990740 0.000104778 -0.002136562 0.001419684 0.002471706 0.000491069 -0.000402049 0.000056287 -0.002769757 -0.000526078 0.001894112 0.000046601 -0.001694552 -0.001796763 0.002465228 -0.002833691 -0.000264442 -0.000144457 0.002183409 -0.000320842 -0.002333284 0.003483677 -0.000701525 0.003427773 0.000634089 -0.000512208 0.001678035 -0.000154496 0.002898795 0.001075654 -0.001313840 -0.000859663 -0.002163952 0.001042100 0.001689149 -0.000419727 -0.002870700 -0.000173677 -0.000040305 0.000038901 -0.001048566 -0.000192876 0.000977768 -0.002369520 0.000834748 0.002125116 0.002606891 0.000209634 -0.002888896 0.000338098 -0.002342951 0.000846615 0.000540946 -0.000755697 0.000802057 -0.000603826 0.000163497 0.000219422 0.000192544 0.001815617 -0.003514083 0.000020171 -0.001321868 0.000702909 -0.001183713 0.002592596 0.000935986 -0.000570291 -0.000657281 0.000371370 0.001889044 -0.000993968 -0.000422432 -0.000628975 0.000423161 -0.000399173 -0.000139621 0.000185314 0.000402111 -0.002785602 0.001442105 0.000390640 0.002161707 0.000232745 -0.000243862 -0.000618517 -0.002757187 0.001183117 0.001135465 0.002418264 0.001936912 -0.002038090 -0.001994549 0.001634610 0.001731982 -0.002696815 -0.002510797 -0.001025487 -0.000371435 0.001341329 -0.000085635 0.002169808 0.003865120 0.001586327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23009763926 -1147.23009841348 -0.000000774226 -1147.23009841149 0.000000001990 -1147.23009842380 -0.000000012305 -1147.23009842394 -0.000000000146 -1147.23009842 5 1.143317859151e+03 -5.647209906573e+03 1.888825010349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT248444.200S Thu Jul 18 19:33:37 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732095 0.415655 0.438025 -0.772932 0.340819 -0.743445 0.357404 0.429555 0.377461 -0.710451 0.325574 -0.791261 0.344923 -0.874934 0.448973 0.405423 -0.673979 0.362709 0.331548 -0.711186 0.307688 0.408113 -0.763519 0.341301 0.417299 -0.736506 0.387240 0.364163 -0.859963 0.488979 0.389387 -0.791729 0.348943 0.404372 -0.886344 0.470562 0.431618 -0.779479 0.429932 0.346303 -0.715798 0.344119 0.308945 0.368209 0.408379 -0.00000 -19.12902 -19.12876 -19.12851 -19.12826 -19.12699 -19.12694 -19.12210 -19.11837 -19.11795 -19.11772 -19.11585 -19.11377 -19.11326 -19.11314 -19.11289 -1.02988 -1.02443 -1.02325 -1.01821 -1.01696 -1.01637 -1.01276 -1.00736 -1.00509 -1.00228 -1.00133 -0.99476 -0.99243 -0.99118 -0.98881 -0.54892 -0.54366 -0.54117 -0.54011 -0.53900 -0.53649 -0.53525 -0.53030 -0.52842 -0.52638 -0.52317 -0.52175 -0.52044 -0.51925 -0.51292 -0.44727 -0.43962 -0.43624 -0.43013 -0.41595 -0.41380 -0.40093 -0.39805 -0.39721 -0.39134 -0.38963 -0.38341 -0.37825 -0.37329 -0.36157 -0.33150 -0.32985 -0.32838 -0.32817 -0.32664 -0.32540 -0.32388 -0.32264 -0.31961 -0.31800 -0.31717 -0.31676 -0.31613 -0.31500 -0.31277 -0.00073 0.02826 0.03007 0.04422 0.05733 0.05970 0.07574 0.07627 0.08303 0.09481 0.09974 0.10765 0.11050 0.11435 0.11707 0.12370 0.12661 0.12947 0.13632 0.14295 0.14897 0.15232 0.15511 0.15841 0.16299 0.16609 0.16981 0.17517 0.17966 0.18641 0.18976 0.19475 0.19742 0.19998 0.20599 0.20832 0.21100 0.22053 0.22159 0.22466 0.22787 0.22995 0.23524 0.23847 0.24182 0.24624 0.24923 0.25221 0.25682 0.26006 0.26059 0.26602 0.26940 0.27097 0.27170 0.27441 0.27817 0.28354 0.28590 0.28843 0.28975 0.29327 0.29609 0.29852 0.30041 0.30228 0.30711 0.30886 0.31248 0.32632 0.34088 0.35505 0.35935 0.36768 0.37421 0.38587 0.39789 0.41296 0.43498 0.44364 0.45770 0.47150 0.47398 0.48247 0.49762 0.50901 0.51100 0.52024 0.52207 0.53093 0.53399 0.53628 0.54324 0.55133 0.55365 0.55767 0.56861 0.57398 0.58509 0.58888 0.59650 0.59851 0.60909 0.61188 0.61866 0.62450 0.64114 0.64731 0.64918 0.65391 0.66114 0.66425 0.67278 0.67863 0.68789 0.69638 0.70400 0.72099 0.74925 0.75512 0.94305 0.94617 0.95688 0.96571 0.97288 0.98164 0.98813 0.99851 1.00537 1.01034 1.01717 1.02491 1.03065 1.03778 1.03943 1.04274 1.04737 1.05269 1.05769 1.06086 1.06224 1.06489 1.07312 1.08014 1.08138 1.08766 1.09159 1.09345 1.09590 1.10498 1.11062 1.11280 1.11764 1.12248 1.12384 1.12631 1.14013 1.14373 1.16070 1.16416 1.16529 1.17547 1.18084 1.22142 1.23212 1.23684 1.26205 1.27025 1.27404 1.28316 1.28532 1.30339 1.30391 1.30623 1.31329 1.31831 1.32548 1.33076 1.33787 1.34706 1.34894 1.35492 1.36988 1.37375 1.38589 1.39347 1.39761 1.41351 1.42738 1.42892 1.44094 1.44817 1.45106 1.45828 1.46121 1.47650 1.48035 1.48354 1.49497 1.49940 1.50397 1.50801 1.50851 1.52676 1.54483 1.55945 1.56271 1.57038 1.57622 1.58089 1.58791 1.60924 1.61727 1.62134 1.64268 1.65034 1.66241 1.66498 1.67944 1.68524 1.69882 1.70271 1.71840 1.73056 1.73570 1.74264 1.74738 1.75277 1.76537 1.77334 1.78794 1.79191 1.80679 1.81603 1.82292 1.83702 1.84411 1.86288 1.86791 1.87958 2.03588 2.04325 2.04828 2.05057 2.06445 2.06576 2.16801 2.20245 2.20979 2.24519 2.24596 2.26739 2.27562 2.29552 2.31012 2.32997 2.34253 2.34857 2.36155 2.36693 2.37475 2.38099 2.38885 2.40655 2.41517 2.43327 2.44653 2.46175 2.48591 2.49565 2.53807 2.54699 2.55269 2.56362 2.57858 2.58031 2.64379 2.68338 2.68566 2.70132 2.70459 2.71371 2.71895 2.73565 2.74705 2.75253 2.76105 2.76937 2.77379 2.78617 2.79116 2.80922 2.82545 2.82749 2.84635 2.86413 2.87389 2.90308 2.92341 2.98881 3.06802 3.07530 3.08181 3.08309 3.08924 3.09194 3.09725 3.09804 3.10332 3.10568 3.11381 3.11676 3.12304 3.13145 3.13471 3.14381 3.14595 3.14732 3.15833 3.16262 3.16434 3.16638 3.18158 3.19047 3.19381 3.20089 3.20626 3.20798 3.21726 3.22828 3.29289 3.30835 3.31051 3.31532 3.31697 3.31898 3.32667 3.34062 3.34273 3.35693 3.35899 3.37309 3.38068 3.38559 3.39457 3.69014 3.69414 3.70636 3.71582 3.72098 3.72836 3.73126 3.74119 3.74623 3.75079 3.75799 3.76324 3.77101 3.77906 3.81311 3.91140 3.91822 3.92372 3.92591 3.92918 3.93123 3.94211 3.94438 3.95240 3.95860 3.96257 3.96392 3.97084 4.00133 4.10389 5.00555 5.01001 5.01806 5.02595 5.03542 5.03685 5.04409 5.04858 5.05494 5.05941 5.06749 5.07040 5.08098 5.12870 5.18492 5.36604 5.40442 5.41308 5.42625 5.43471 5.44645 5.45027 5.46046 5.46252 5.48040 5.48990 5.51907 5.52805 5.54040 5.57388 5.65114 5.66269 5.66806 5.67298 5.67847 5.67954 5.69141 5.69491 5.70848 5.72137 5.74232 5.76258 5.78086 5.80828 5.82154 49.88982 49.89219 49.90208 49.91231 49.91737 49.91945 49.92577 49.93255 49.94220 49.95074 49.96029 49.96406 49.97150 49.97999 50.00024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.770411 0.388594 0.392595 -0.748131 0.343843 -0.761211 0.376780 0.399070 0.385356 -0.732994 0.357208 -0.746424 0.343276 -0.776748 0.393957 0.390681 -0.708319 0.358308 0.357169 -0.741939 0.361985 0.385335 -0.782299 0.354201 0.411098 -0.745314 0.389266 0.365947 -0.844595 0.446236 0.424738 -0.762734 0.351752 0.393339 -0.915919 0.470638 0.425324 -0.769440 0.410761 0.355123 -0.716656 0.374415 0.357818 0.355081 0.403239 -0.00000 6.78313912e-01 2.92535102e-01 -9.40176604e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7241 0.7436 -0.2390 1.8927 -82.4108 -102.5124 -116.0400 1.9904 0.5232 -1.8085 17.9103 -2.1913 -15.7190 1.9904 0.5232 -1.8085 49.0387 134.0526 21.5169 1.1169 30.2490 -15.9171 -1.2826 -84.8769 -26.5209 -0.4594 -2187.3376 -2788.0212 -1150.5361 111.5991 -33.5666 -68.9689 -55.3937 12.0122 -13.6154 -827.0075 -956.2094 -565.9539 8.8256 24.9998 19.7884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2300984 9.672E-9 3.762E-5 12.8726681,-1.1415275,-11.7311406,2.5770575,1.8611026,-0.0488851 C01 [X(H30O15)] 0.6548384 0.3534965 -0.0274355 0.000003986 -0.000045212 -0.000018982 -0.000004507 0.000050883 0.000014499 0.000017466 -0.000006202 -0.000009825 -0.000002639 -0.000021291 -0.000003186 -0.000004076 0.000001935 -0.000013379 -0.000162547 0.000076628 -0.000033011 0.000263453 -0.000050414 -0.000000136 -0.000004253 -0.000004736 -0.000032213 -0.000008748 -0.000039460 0.000026862 0.000057916 -0.000025728 0.000015039 -0.000035072 -0.000002243 0.000003857 -0.000070611 -0.000080467 -0.000062712 -0.000021720 0.000029637 0.000016716 -0.000073796 -0.000014780 0.000015910 0.000017724 0.000007848 0.000025943 0.000011930 0.000034085 -0.000018753 -0.000034439 0.000001856 -0.000012505 -0.000019265 0.000005802 -0.000002482 0.000021217 -0.000004756 0.000025708 0.000019167 0.000050582 -0.000004659 0.000015521 -0.000018040 0.000045116 -0.000035570 -0.000035581 -0.000007838 0.000008375 -0.000011404 0.000021311 -0.000015033 0.000010898 -0.000014231 0.000020920 0.000014091 0.000007103 -0.000004084 -0.000015853 -0.000031997 0.000012045 0.000029122 -0.000010431 -0.000015719 -0.000004061 -0.000009476 -0.000024088 0.000040652 0.000005309 0.000034538 -0.000009258 0.000028727 -0.000013393 -0.000008145 0.000004360 0.000008004 0.000020906 0.000032920 0.000013995 -0.000035357 -0.000024809 0.000005038 -0.000014889 0.000006217 0.000058636 0.000054733 0.000029852 0.000016856 0.000014367 -0.000011469 -0.000035849 -0.000038658 0.000013314 -0.000018344 -0.000032554 0.000002255 -0.000002281 0.000020921 -0.000015501 0.000014931 0.000016581 -0.000004721 0.000001436 0.000005334 0.000035532 0.000004159 0.000001728 -0.000051447 0.000016870 0.000027938 0.000013116 -0.000008326 -0.000008050 -0.000016421 -0.000029820 0.000010611 0.000020515 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3473,3.1253,-.1109;.9503,3.2325,.7246;2.7795,2.1965,.8614;3.5845,-.8845,-.1929;4.5347,-.9971,-.3197;2.5432,1.0076,-1.8699;2.6508,1.7708,-1.2686;3.2896,-.2347,-.878;1.6026,.7466,-1.757;.0717,3.1099,1.1354;.0569,2.1671,1.3634;2.7051,2.9196,.1939;3.4257,3.5342,.379;-2.5125,1.0587,-1.9861;-2.5261,1.8334,-1.3897;-2.9773,.3538,-1.4915;-1.9582,-3.0975,-.166;-1.3496,-2.985,-.9244;-1.3798,-2.956,.6099;-2.8755,.8786,1.5217;-2.8064,1.7035,1.0016;-3.2227,.2183,.8862;-3.6339,-.9759,-.4073;-4.5413,-1.2969,-.4737;-3.0592,-1.777,-.3138;1.9161,-3.1051,-.0895;2.5375,-2.3483,-.1345;1.3196,-2.9788,-.8553;-.0055,.1219,-1.3291;-.8645,.4998,-1.6299;-.0552,.133,-.3456;.0177,-2.5646,1.7745;.1774,-2.999,2.6211;.7781,-2.8012,1.1857;-.2189,.1479,1.4421;-.1443,-.8086,1.6576;-1.1742,.3738,1.5438;.0158,-2.4927,-2.0408;.0086,-1.5196,-1.861;.0649,-2.5931,-2.9991;2.5903,.7342,1.8603;2.9814,.092,1.2325;-2.7946,3.9781,-.0557;1.6305,.5778,1.8054;-1.4433,3.2545,.26; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF101 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3473,3.1253,-.1109;.9503,3.2325,.7246;2.7795,2.1965,.8614;3.5845,-.8845,-.1929;4.5347,-.9971,-.3197;2.5432,1.0076,-1.8699;2.6508,1.7708,-1.2686;3.2896,-.2347,-.878;1.6026,.7466,-1.757;.0717,3.1099,1.1354;.0569,2.1671,1.3634;2.7051,2.9196,.1939;3.4257,3.5342,.379;-2.5125,1.0587,-1.9861;-2.5261,1.8334,-1.3897;-2.9773,.3538,-1.4915;-1.9582,-3.0975,-.166;-1.3496,-2.985,-.9244;-1.3798,-2.956,.6099;-2.8755,.8786,1.5217;-2.8064,1.7035,1.0016;-3.2227,.2183,.8862;-3.6339,-.9759,-.4073;-4.5413,-1.2969,-.4737;-3.0592,-1.777,-.3138;1.9161,-3.1051,-.0895;2.5375,-2.3483,-.1345;1.3196,-2.9788,-.8554;-.0055,.1219,-1.3291;-.8645,.4998,-1.6299;-.0552,.133,-.3456;.0177,-2.5646,1.7745;.1774,-2.999,2.6211;.7781,-2.8012,1.1857;-.2189,.1479,1.4421;-.1443,-.8086,1.6576;-1.1742,.3738,1.5438;.0158,-2.4927,-2.0408;.0086,-1.5196,-1.861;.0649,-2.5931,-2.9991;2.5903,.7342,1.8603;2.9814,.092,1.2325;-2.7946,3.9781,-.0557;1.6305,.5778,1.8054;-1.4433,3.2545,.26; Optimization 15-agua/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF101/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 12 14 14 14 16 17 17 17 18 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 15 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 45 13 15 16 30 23 18 19 25 38 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8266 0.9646 0.9856 0.9776 1.8598 0.987 1.7809 0.9652 0.9893 1.8006 0.9775 1.7561 0.9826 1.8606 1.7775 0.97 1.7558 0.965 0.9777 0.9785 1.7762 1.8371 0.9789 0.978 1.7256 1.8311 0.9776 0.98 1.7747 1.8078 0.9648 0.9904 0.9803 0.9789 1.736 0.9856 0.9847 1.7255 0.9649 0.9904 1.7674 0.9833 0.9869 1.9331 0.9897 0.9648 0.9795 0.974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 43 5 5 8 7 7 8 6 2 2 11 2 2 2 3 3 7 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 33 33 34 36 36 37 18 18 39 3 3 42 1 1 1 4 4 4 6 6 6 7 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 8 27 27 8 9 9 12 11 45 45 3 7 13 7 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 34 36 36 37 44 44 39 40 40 42 44 44 128.3185 116.4816 106.734 106.2105 118.805 112.5243 99.0978 104.0044 98.8619 165.6494 103.5568 123.7505 100.6081 90.0784 107.4949 122.8635 94.6689 106.2968 124.4651 104.8215 98.0402 96.4748 103.3152 104.0285 109.5445 104.3869 100.3049 98.9773 82.1142 122.438 115.7082 118.8804 109.5583 106.4492 104.5233 108.3074 98.7784 125.4717 106.3843 104.6394 104.8684 106.128 108.604 106.6814 121.3653 105.5723 105.8751 95.8849 148.8444 98.5209 127.9954 106.4453 97.8367 101.8264 104.5969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 4 6 1 14 17 20 17 4 14 26 32 20 29 35 1 10 12 4 6 1 14 17 20 17 4 14 26 32 20 29 35 1 2 3 8 9 15 16 18 22 25 27 30 34 36 37 39 44 45 2 3 8 9 15 16 18 22 25 27 30 34 36 37 39 44 45 12 41 6 29 14 23 38 23 23 26 29 32 35 35 38 41 10 12 41 6 29 14 23 38 23 23 26 29 32 35 35 38 41 10 17 6 3 2 3 2 1 1 3 1 2 1 4 1 4 2 9 17 6 3 2 3 2 1 1 3 1 2 1 4 1 4 2 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.1156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.799 172.0032 178.9614 171.9159 172.2426 171.2639 175.6012 175.9861 176.1824 180.6495 171.7246 175.2656 173.4859 177.2202 180.8081 178.2628 193.3936 190.0351 187.3905 189.2138 174.5373 183.3942 168.0488 172.0613 178.8415 180.7449 171.7262 172.2676 172.4495 184.0142 172.816 188.4955 195.6795 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 15 15 43 43 43 43 45 45 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 11 45 45 45 2 2 7 7 13 13 8 9 6 6 6 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 28 28 9 9 30 30 31 31 33 33 34 34 36 36 37 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 10 10 10 10 14 14 14 14 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 41 41 41 41 41 41 7 7 12 12 12 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 38 38 38 38 38 38 35 35 35 35 41 41 41 41 2 11 2 11 16 30 16 30 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 7 13 3 7 13 42 44 42 44 42 44 12 12 2 3 13 22 24 25 22 24 25 9 31 39 9 31 39 16 22 24 16 22 24 39 40 39 40 16 24 25 16 24 25 36 44 36 44 33 36 33 36 18 40 18 40 18 40 37 44 37 44 3 42 3 42 60.1825 -51.6725 -97.3008 150.8442 -109.2595 153.526 106.308 9.0935 -91.1311 163.8684 133.3109 28.3105 -118.0082 138.4658 7.4776 -96.0484 77.7993 -44.5392 -158.0364 177.9336 55.5951 -57.9021 -29.2745 63.8284 -135.0331 -134.6584 -41.5555 119.583 133.295 27.5175 25.6678 -80.1097 -102.4077 151.8148 -45.1006 56.4793 -68.0947 23.4629 136.8877 -16.9262 101.7718 -124.154 81.7319 -159.5702 -25.496 -74.0857 48.5136 161.2961 -179.6329 -57.0336 55.7489 -17.6009 -106.7433 122.5984 91.5746 2.4322 -128.226 -73.0627 169.0037 38.3074 -79.6262 18.3765 -103.8258 132.3506 -83.2337 154.564 30.7404 -161.1962 57.2412 -55.2807 163.1567 -100.3018 32.2969 152.5527 -74.8485 158.2588 -67.3478 -65.8878 68.5057 45.687 -179.9195 -90.3328 69.4186 148.3179 -51.9306 156.4146 56.5062 -66.0217 -165.9301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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. 0.00020 0.00069 0.00083 0.00092 0.00102 0.00123 0.00136 0.00154 0.00179 0.00189 0.00212 0.00238 0.00274 0.00317 0.00343 0.00353 0.00373 0.00450 0.00471 0.00489 0.00510 0.00550 0.00577 0.00598 0.00636 0.00674 0.00695 0.00713 0.00747 0.00766 0.00782 0.00865 0.00895 0.00931 0.00943 0.00986 0.00995 0.00999 0.01044 0.01070 0.01112 0.01159 0.01179 0.01187 0.01233 0.01253 0.01301 0.01317 0.01356 0.01370 0.01436 0.01449 0.01470 0.01508 0.01547 0.01568 0.01610 0.01649 0.01659 0.01733 0.01742 0.01787 0.01845 0.01862 0.01945 0.01967 0.01997 0.02107 0.02290 0.02422 0.02587 0.02846 0.03281 0.03581 0.03894 0.04401 0.04492 0.04533 0.04575 0.04916 0.04952 0.05540 0.05661 0.06253 0.06472 0.06585 0.06746 0.06889 0.07165 0.07398 0.08210 0.08689 0.10279 0.11383 0.11425 0.13874 0.19226 0.23924 0.40528 0.40746 0.41646 0.42452 0.42883 0.43390 0.43560 0.44196 0.44592 0.44848 0.44964 0.45149 0.45290 0.45787 0.46081 0.46759 0.47064 0.47439 0.47745 0.47837 0.48563 0.48726 0.50187 0.51880 0.52728 0.52765 0.52789 0.52798 0.52846 0.52967 1.02271 Angle between quadratic step and forces= 73.53 degrees. 1 2 3 4 0.01249435 0.00047604 0.00000186 0.00000000 0.00078580 0.00011744 0.00011744 0.00011744 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.45181 1.82280 1.86246 1.84742 3.51460 1.86514 3.36550 1.82389 1.86949 3.40264 1.84727 3.31863 1.85692 3.51594 3.35897 1.83302 3.31795 1.82355 1.84767 1.84916 3.35654 3.47153 1.84984 1.84823 3.26085 3.46026 1.84743 1.85197 3.35374 3.41632 1.82313 1.87160 1.85251 1.84990 3.28051 1.86243 1.86088 3.26080 1.82335 1.87156 3.33987 1.85813 1.86500 3.65308 1.87023 1.82319 1.85107 1.84054 2.23958 2.03299 1.86286 1.85372 2.07354 1.96392 1.72958 1.81522 1.72547 2.89113 1.80741 2.15985 1.75594 1.57216 1.87614 2.14437 1.65228 1.85523 2.17233 1.82948 1.71112 1.68380 1.80319 1.81564 1.91191 1.82190 1.75065 1.72748 1.43316 2.13695 2.01949 2.07485 1.91215 1.85789 1.82428 1.89032 1.72401 2.18990 1.85676 1.82630 1.83030 1.85228 1.89550 1.86194 2.11822 1.84258 1.84787 1.67351 2.59782 1.71951 2.23394 1.85782 1.70757 1.77721 1.82556 2.89926 2.98100 3.00202 3.12347 3.00050 3.00620 2.98912 3.06482 3.07154 3.07496 3.15293 2.99716 3.05896 3.02790 3.09308 3.15570 3.11127 3.37536 3.31674 3.27058 3.30240 3.04625 3.20083 2.93300 3.00304 3.12137 3.15459 2.99719 3.00664 3.00981 3.21165 3.01621 3.28987 3.41525 1.05038 -0.90186 -1.69822 2.63273 -1.90694 2.67953 1.85542 0.15871 -1.59054 2.86004 2.32671 0.49411 -2.05963 2.41668 0.13051 -1.67636 1.35785 -0.77736 -2.75826 3.10553 0.97032 -1.01058 -0.51094 1.11402 -2.35677 -2.35023 -0.72528 2.08712 2.32644 0.48027 0.44799 -1.39818 -1.78735 2.64967 -0.78715 0.98575 -1.18848 0.40951 2.38914 -0.29542 1.77625 -2.16690 1.42649 -2.78502 -0.44499 -1.29304 0.84672 2.81515 -3.13519 -0.99542 0.97300 -0.30719 -1.86302 2.13975 1.59828 0.04245 -2.23797 -1.27519 2.94967 0.66859 -1.38974 0.32073 -1.81210 2.30995 -1.45270 2.69765 0.53652 -2.81340 0.99905 -0.96483 2.84762 -1.75060 0.56369 2.66255 -1.30635 2.76214 -1.17544 -1.14996 1.19565 0.79739 -3.14019 -1.57661 1.21158 2.58864 -0.90636 2.72995 0.98622 -1.15230 -2.89603 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00000 0.00001 -0.00003 0.00006 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00003 0.00004 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00279 0.00004 0.00026 0.00031 -0.00002 0.00024 -0.00342 -0.00000 -0.00009 -0.00107 -0.00016 0.00136 0.00020 0.00363 -0.00192 0.00005 -0.00116 0.00008 0.00018 -0.00007 0.00157 -0.00054 -0.00019 0.00013 -0.00038 0.00155 -0.00013 0.00004 -0.00059 0.00035 0.00001 -0.00002 0.00002 0.00013 0.00083 -0.00017 -0.00013 0.00173 0.00000 -0.00004 0.00186 -0.00018 0.00016 -0.00248 -0.00008 -0.00000 0.00007 -0.00011 -0.00276 -0.00265 -0.00018 0.00020 0.00351 -0.00056 -0.00289 -0.00141 -0.00363 -0.01275 0.00018 -0.01293 -0.00109 -0.00451 0.02915 -0.02724 -0.00148 -0.00064 0.00244 0.00008 -0.00109 -0.00171 0.00020 -0.00319 0.00324 0.00003 -0.00070 0.00313 0.00064 -0.00376 0.00215 0.00476 -0.00372 0.00017 -0.00066 0.00250 -0.00063 -0.00174 0.01354 -0.01318 0.00055 -0.00089 0.00239 -0.00038 0.00517 0.00396 0.00020 -0.00059 0.01443 0.00044 0.00818 -0.00017 0.00106 -0.00140 0.00119 0.00534 0.00404 -0.00328 -0.00017 0.00225 0.00052 -0.00231 -0.00038 0.00074 -0.00184 0.00203 0.00107 -0.00149 0.00058 0.00124 -0.00130 -0.00103 0.00137 -0.00023 0.00091 -0.00514 -0.00139 -0.00087 -0.00079 -0.00296 0.00019 -0.00380 0.00108 -0.00083 -0.00084 -0.00211 0.00026 -0.00817 -0.00476 -0.01662 -0.01052 -0.00430 0.00181 -0.00901 -0.00719 0.00196 0.00378 0.01369 0.01633 0.00804 0.01068 -0.00797 -0.00721 -0.00589 -0.00513 0.01047 -0.00378 -0.00736 0.00725 -0.00699 -0.01058 0.00022 -0.00521 0.00681 0.00300 -0.00243 0.00958 0.01052 0.00914 -0.01865 -0.02003 -0.02194 -0.02333 -0.10129 -0.10625 0.10684 0.10425 0.10322 0.00169 0.00736 0.00554 0.00028 0.00595 0.00413 -0.02548 -0.00401 -0.00135 -0.02524 -0.00377 -0.00110 -0.00821 -0.00838 -0.01194 -0.00809 -0.00826 -0.01182 0.00365 -0.00063 0.00619 0.00190 0.00122 0.00444 0.00376 0.00159 0.00482 0.00413 -0.00249 -0.03124 -0.00186 -0.03061 -0.00832 0.00142 -0.00797 0.00177 0.00861 0.01830 -0.00366 0.00603 -0.00230 0.00739 -0.00069 0.01961 -0.00745 0.01284 -0.00530 -0.00763 0.01994 0.01760 -0.00292 0.00004 0.00018 0.00029 0.00000 0.00027 -0.00338 -0.00000 -0.00010 -0.00111 -0.00009 0.00136 0.00025 0.00370 -0.00188 0.00005 -0.00121 0.00008 0.00005 -0.00010 0.00165 -0.00058 -0.00017 0.00013 -0.00041 0.00155 -0.00013 0.00006 -0.00061 0.00037 0.00001 -0.00005 -0.00002 0.00013 0.00083 -0.00009 -0.00013 0.00173 0.00000 -0.00004 0.00189 -0.00016 0.00015 -0.00245 -0.00008 -0.00000 0.00007 -0.00008 -0.00279 -0.00273 -0.00014 0.00020 0.00348 -0.00052 -0.00324 -0.00113 -0.00364 -0.01336 0.00002 -0.01285 -0.00096 -0.00447 0.02946 -0.02750 -0.00171 -0.00073 0.00245 0.00014 -0.00110 -0.00167 0.00021 -0.00322 0.00324 -0.00000 -0.00073 0.00314 0.00056 -0.00368 0.00211 0.00477 -0.00363 0.00011 -0.00064 0.00247 -0.00065 -0.00174 0.01346 -0.01320 0.00058 -0.00096 0.00241 -0.00040 0.00512 0.00399 -0.00003 -0.00057 0.01430 0.00043 0.00821 -0.00019 0.00102 -0.00139 0.00119 0.00542 0.00375 -0.00348 0.00013 0.00219 0.00045 -0.00230 -0.00052 0.00084 -0.00185 0.00231 0.00099 -0.00138 0.00061 0.00114 -0.00136 -0.00095 0.00162 -0.00027 0.00089 -0.00501 -0.00101 -0.00088 -0.00083 -0.00293 0.00006 -0.00374 0.00121 -0.00100 -0.00100 -0.00212 0.00023 -0.00819 -0.00499 -0.01674 -0.01074 -0.00431 0.00169 -0.00905 -0.00727 0.00205 0.00383 0.01384 0.01623 0.00812 0.01051 -0.00797 -0.00718 -0.00586 -0.00506 0.01082 -0.00351 -0.00694 0.00725 -0.00708 -0.01051 0.00035 -0.00549 0.00665 0.00308 -0.00277 0.00938 0.01068 0.00931 -0.01884 -0.02020 -0.02191 -0.02327 -0.10128 -0.10628 0.10686 0.10419 0.10287 0.00171 0.00732 0.00549 0.00029 0.00591 0.00408 -0.02544 -0.00387 -0.00119 -0.02527 -0.00370 -0.00102 -0.00822 -0.00836 -0.01199 -0.00809 -0.00823 -0.01186 0.00367 -0.00064 0.00620 0.00189 0.00126 0.00445 0.00373 0.00167 0.00486 0.00414 -0.00246 -0.03130 -0.00186 -0.03070 -0.00835 0.00144 -0.00799 0.00181 0.00843 0.01818 -0.00369 0.00607 -0.00232 0.00743 -0.00063 0.01953 -0.00751 0.01265 -0.00540 -0.00769 0.01993 0.01763 3.44889 1.82284 1.86264 1.84771 3.51461 1.86541 3.36212 1.82388 1.86940 3.40153 1.84718 3.31999 1.85717 3.51964 3.35709 1.83307 3.31674 1.82363 1.84772 1.84906 3.35819 3.47096 1.84967 1.84836 3.26044 3.46181 1.84730 1.85203 3.35313 3.41670 1.82314 1.87155 1.85249 1.85003 3.28135 1.86235 1.86076 3.26253 1.82336 1.87152 3.34175 1.85797 1.86515 3.65063 1.87015 1.82319 1.85114 1.84045 2.23679 2.03026 1.86272 1.85393 2.07701 1.96340 1.72634 1.81409 1.72183 2.87777 1.80743 2.14700 1.75499 1.56769 1.90560 2.11688 1.65058 1.85450 2.17478 1.82962 1.71002 1.68213 1.80340 1.81242 1.91516 1.82189 1.74992 1.73062 1.43373 2.13327 2.02160 2.07962 1.90853 1.85800 1.82363 1.89279 1.72336 2.18816 1.87021 1.81310 1.83088 1.85132 1.89791 1.86155 2.12334 1.84657 1.84784 1.67293 2.61213 1.71995 2.24215 1.85763 1.70860 1.77581 1.82675 2.90468 2.98476 2.99854 3.12360 3.00269 3.00665 2.98682 3.06430 3.07238 3.07311 3.15524 2.99815 3.05758 3.02851 3.09422 3.15434 3.11033 3.37697 3.31647 3.27147 3.29739 3.04524 3.19995 2.93217 3.00011 3.12144 3.15085 2.99840 3.00564 3.00881 3.20954 3.01643 3.28168 3.41027 1.03364 -0.91259 -1.70253 2.63442 -1.91598 2.67226 1.85748 0.16254 -1.57670 2.87627 2.33483 0.50462 -2.06760 2.40951 0.12465 -1.68142 1.36867 -0.78087 -2.76519 3.11278 0.96324 -1.02109 -0.51059 1.10852 -2.35012 -2.34716 -0.72805 2.09649 2.33711 0.48958 0.42915 -1.41838 -1.80926 2.62640 -0.88844 0.87947 -1.08162 0.51370 2.49201 -0.29371 1.78358 -2.16140 1.42678 -2.77912 -0.44091 -1.31848 0.84286 2.81396 3.12273 -0.99912 0.97198 -0.31541 -1.87138 2.12776 1.59019 0.03422 -2.24983 -1.27152 2.94903 0.67479 -1.38785 0.32199 -1.80765 2.31368 -1.45103 2.70252 0.54066 -2.81586 0.96775 -0.96669 2.81692 -1.75895 0.56513 2.65456 -1.30455 2.77057 -1.15726 -1.15364 1.20171 0.79507 -3.13276 -1.57723 1.23112 2.58113 -0.89371 2.72455 0.97853 -1.13237 -2.87840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000016 0.054569 0.012546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.825963e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1467.8733577068 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507016738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.403451 0.000000 5.300209 2.106706 0.000000 7.160461 4.973037 3.354411 0.000000 8.024949 5.641665 3.830752 0.965159 0.000000 5.612138 3.770822 2.988184 2.734352 3.223019 0.000000 5.306209 3.000202 2.175953 3.013250 3.480063 0.977531 0.000000 6.607003 4.479083 3.032538 0.989292 1.563119 1.756144 2.140676 0.000000 4.895895 3.572602 3.216071 3.005818 3.701808 0.982641 1.544686 2.140400 0.000000 2.721243 0.977611 2.870801 5.482644 6.237208 4.422654 3.771490 5.059111 4.036670 0.000000 2.978569 1.530090 2.768620 4.917178 5.735469 4.240314 3.716524 4.608980 3.760821 0.969991 0.000000 5.065776 1.859849 0.986991 3.923596 4.353404 2.818021 1.860556 3.382353 3.121438 2.803139 2.991150 0.000000 5.808122 2.517537 1.562006 4.458441 4.717133 3.495745 2.534740 3.975351 3.956872 3.464284 3.766473 0.964980 0.000000 2.795483 4.905520 6.116213 6.645703 7.527675 5.057311 5.261295 6.046868 4.133287 4.541959 4.364585 5.953058 6.854477 0.000000 1.826620 4.302663 5.774822 6.794030 7.681855 5.158510 5.178642 6.193580 4.285095 3.841137 3.789839 5.572531 6.437744 0.977746 0.000000 3.159764 5.350133 6.486343 6.802806 7.721965 5.572006 5.808024 6.324319 4.604441 4.877810 4.543686 6.458648 7.390006 0.978532 1.550162 0.000000 6.235195 7.022912 7.178251 5.968241 6.825881 6.325937 6.793989 6.020113 5.476095 6.659225 5.840892 7.621146 8.559363 4.570936 5.112056 3.834976 0.000000 6.244451 6.831258 6.861934 5.412284 6.240356 5.655842 6.224047 5.393356 4.830483 6.588646 5.810063 7.249552 8.185498 4.339431 4.981680 3.757510 0.978894 0.000000 6.199807 6.613608 6.626511 5.438750 6.299385 6.103194 6.489710 5.605562 5.310920 6.259176 5.373846 7.168158 8.078894 4.913175 5.315071 4.233505 0.978043 1.534860 0.000000 2.827070 4.562116 5.843943 6.912330 7.862546 6.393914 6.254727 6.708665 5.551656 3.716684 3.206940 6.088704 6.932729 3.531166 3.083890 3.060270 4.415766 4.820713 4.215725 0.000000 1.862838 4.065422 5.609411 6.997807 7.932927 6.111374 5.910992 6.667168 5.288241 3.206174 2.923136 5.701657 6.525219 3.070626 2.411248 2.840138 5.013199 5.273891 4.888688 0.977620 0.000000 3.195477 5.150234 6.319780 6.979867 7.944038 6.439269 6.445965 6.762162 5.527089 4.390442 3.844648 6.550957 7.446658 3.075783 2.876339 2.394109 3.701412 4.128900 3.680835 0.980019 1.546702 0.000000 4.308504 6.325096 7.266750 7.222242 8.169122 6.650620 6.912579 6.978978 5.675413 5.727573 5.161043 7.464599 8.414124 2.808866 3.175606 1.837055 2.714306 3.085804 3.168034 2.781268 3.138283 1.807840 0.000000 4.949869 7.218640 8.220714 8.141144 9.082242 7.579615 7.859297 7.912935 6.600807 6.579396 6.043007 8.410434 9.356248 3.457194 3.833904 2.491348 3.163729 3.638668 3.731175 3.389584 3.766758 2.425656 0.964756 0.000000 4.957908 6.499951 7.159595 6.704484 7.633802 6.446881 6.789850 6.557730 5.493982 5.981988 5.298996 7.452746 8.410856 3.337151 3.804823 2.436016 1.725570 2.180537 2.250189 3.233440 3.729357 2.334093 0.990407 1.566139 0.000000 7.549561 6.462308 5.454952 2.779446 3.369476 4.525181 5.069946 3.278338 4.208867 6.597605 5.776192 6.082815 6.824901 6.367656 6.768494 6.154361 3.875113 3.372918 3.372634 6.436284 6.827605 6.197141 5.952992 6.716843 5.154415 0.000000 7.336388 5.865386 4.658865 1.800600 2.418347 3.778003 4.273825 2.363391 3.617292 6.122440 5.365273 5.280801 5.971293 6.366996 6.685954 6.289428 4.557868 4.017379 4.033495 6.515881 6.801904 6.388211 6.328132 7.164546 5.628666 0.980306 0.000000 7.159700 6.419783 5.644671 3.155140 3.814545 4.291621 4.949911 3.378113 3.843433 6.526307 5.744414 6.149194 6.955519 5.680243 6.183219 5.474970 3.351623 2.670116 3.071524 6.174881 6.511296 5.821256 5.361938 6.109428 4.572911 0.978926 1.549389 0.000000 3.998579 3.847992 4.105887 3.897704 4.783749 2.751900 3.127032 3.344864 1.777489 3.873976 3.381751 4.182612 5.131723 2.755774 3.047317 2.985305 3.940806 3.409245 3.888606 4.115395 3.972270 3.907258 3.901329 4.828886 3.736509 3.955089 3.741087 3.405112 0.000000 3.376282 4.037933 4.729104 4.876046 5.754062 3.453732 3.755440 4.285042 2.482731 3.916128 3.548092 4.682330 5.625777 1.776204 2.143991 2.122361 4.034813 3.588448 4.150262 3.757712 3.484960 3.459876 3.367816 4.252497 3.425295 4.806326 4.682119 4.179911 0.985557 0.000000 3.776658 3.429782 3.708126 3.782324 4.726985 3.136846 3.294890 3.406733 2.262001 3.327377 2.659157 3.959250 4.920339 3.096211 3.175983 3.146576 3.753628 3.425248 3.494178 3.463711 3.442564 3.399668 3.747150 4.710253 3.559952 3.799597 3.594903 3.439946 0.984737 1.561761 0.000000 6.443862 5.964792 5.579336 4.406296 5.219720 5.693869 5.915151 4.813462 5.093855 5.710593 4.749742 6.308533 7.124420 5.802772 5.985429 5.306065 2.820250 3.054573 1.860805 4.504454 5.175894 4.362786 4.540797 5.238898 3.801123 2.714897 3.168691 2.963540 4.104848 4.664682 3.431801 0.000000 7.165562 6.559418 6.071265 4.898799 5.625097 6.466753 6.633123 5.437931 5.935370 6.287799 5.318398 6.878316 7.632909 6.702739 6.837209 6.173125 3.512658 3.860431 2.544006 5.056117 5.799946 4.992154 5.271680 5.894162 4.536790 3.222126 3.686092 3.659373 5.037587 5.603473 4.320306 0.964878 0.000000 6.824469 6.053800 5.393304 3.667464 4.430888 5.192222 5.516677 4.141684 4.682550 5.953361 5.023591 6.117644 6.913643 5.982234 6.247390 5.587944 3.066314 3.002243 2.238774 5.196415 5.759810 5.021313 5.033454 5.771714 4.245258 1.735973 2.245821 2.119102 3.934789 4.639289 3.413048 0.990389 1.568589 0.000000 3.975790 3.375886 3.677510 4.266730 5.197235 4.397426 4.268077 4.223568 3.729653 2.991926 2.039507 4.217865 5.087244 4.224042 4.022815 4.032033 4.017925 4.085815 3.416772 2.756403 3.051116 3.055599 4.042979 4.943767 3.854305 4.181663 4.039114 4.173929 2.779463 3.158793 1.795260 2.743032 3.383805 3.123644 0.000000 4.843173 4.289399 4.267626 4.163442 5.083110 4.792112 4.798766 4.306998 4.138809 3.958949 2.996973 4.915404 5.765345 4.729866 4.683910 4.392520 3.443129 3.585612 2.689922 3.213151 3.718571 3.335568 4.058269 4.910666 3.649792 3.545712 3.574171 3.628798 3.131332 3.610907 2.215285 1.767381 2.414503 2.245953 0.983280 0.000000 3.418296 3.654647 4.406724 5.219668 6.159808 5.086635 4.948868 5.114746 4.329510 3.033931 2.182679 4.832432 5.701171 3.836673 3.544468 3.530520 3.948188 4.171881 3.464410 1.774724 2.173965 2.157054 3.417427 4.266017 3.410273 4.931637 4.899346 4.818237 3.111675 3.191268 2.209107 3.179374 3.789922 3.744442 0.986916 1.572177 0.000000 6.393073 6.426457 6.168449 4.328660 5.061587 4.320815 5.071203 4.143512 3.618288 6.440557 5.771030 6.443623 7.335351 4.359779 5.059654 4.166961 2.788760 1.831090 3.031228 5.693599 5.901678 5.138540 4.276654 4.965186 3.598643 2.791774 3.164535 1.828013 2.709850 3.146307 3.126194 3.815986 4.692145 3.329661 4.377059 4.067010 4.741592 0.000000 5.494362 5.491307 5.375741 3.996694 4.809822 3.579235 4.261277 3.658172 2.772598 5.514912 4.898057 5.585738 6.498857 3.608134 4.229491 3.544272 3.038283 2.206669 3.177462 5.050948 5.148518 4.583476 3.959410 4.761913 3.445484 3.048147 3.172299 2.204493 1.725542 2.212154 2.243074 3.782769 4.723047 3.393738 3.707124 3.593035 4.071450 0.989681 0.000000 6.845522 6.970494 6.724037 4.814762 5.450255 4.514658 5.359555 4.523234 3.880870 7.044032 6.456894 6.896104 7.762137 4.583101 5.375601 4.495874 3.517647 2.541410 3.904308 6.413800 6.535407 5.814448 4.797359 5.410682 4.199640 3.486396 3.792079 2.513717 3.188296 3.507827 3.806174 4.773922 5.636008 4.250234 5.226655 4.991355 5.565622 0.964790 1.565541 0.000000 5.829448 3.197029 1.780946 2.797192 3.395654 3.740458 3.296677 2.987649 3.749684 3.537264 2.952631 2.750695 3.276011 6.398277 6.160158 6.509775 6.283005 6.091749 5.562578 5.478119 5.549885 5.916509 6.841558 7.773790 6.553541 4.358499 3.671994 4.772401 4.157496 4.916517 3.496531 4.184192 4.509707 4.029672 2.899985 3.146251 3.794877 5.679757 5.058926 6.407966 0.000000 6.276945 3.774372 2.146393 1.830035 2.451153 3.264136 3.030295 2.157729 3.356492 4.193175 3.588254 3.024947 3.574132 6.440177 6.343492 6.557025 6.043852 5.733890 5.357035 5.916507 6.012390 6.214971 6.898663 7.837767 6.509411 3.619967 2.832075 4.068246 3.934917 4.811498 3.422351 4.016822 4.398315 3.636979 3.207598 3.280485 4.176722 5.117626 4.583059 5.798432 0.979543 0.000000 0.964585 3.897312 5.923371 8.022340 8.862376 6.372469 5.999684 7.445918 5.716043 3.223121 3.663970 5.606243 6.251250 3.511325 2.540053 3.902614 7.125714 7.164341 7.108175 3.478764 2.508372 3.899524 5.036884 5.572361 5.766987 8.506758 8.274159 8.121939 4.926608 4.278102 4.730111 7.352963 8.042274 7.763056 4.852652 5.733403 4.263189 7.328803 6.429760 7.747399 6.571980 7.079762 0.000000 5.097540 2.945926 2.198040 3.154278 3.928143 3.811184 3.451585 3.257774 3.566439 3.047961 2.279823 3.039091 3.741351 5.636555 5.390934 5.670230 5.502053 5.387574 4.793585 4.524912 4.647549 4.952506 5.918108 6.841015 5.659407 4.151605 3.625948 4.452580 3.564951 4.246469 2.768759 3.532223 3.945911 3.539528 1.933128 2.256902 2.824235 5.179615 4.524587 5.965606 0.973970 1.545638 5.882818 0.000000 0.985569 2.438394 4.394727 6.528105 7.358609 5.047537 4.615171 5.989155 4.431199 1.755783 2.156549 4.162481 4.878489 3.318058 2.431748 3.719482 6.387032 6.351601 6.220643 3.047641 2.194035 3.574426 4.810417 5.554340 5.315663 7.200914 6.884349 6.908868 3.795487 3.390419 3.469543 6.187943 6.878091 6.516426 3.542271 4.488818 3.165253 6.360301 5.422021 6.862293 5.018260 5.524942 1.564998 4.359092 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0929,3.2826,-.3283;1.242,3.1994,.3463;2.9886,2.0335,.5146;3.4923,-1.1972,-.2341;4.4227,-1.4018,-.3892;2.5171,.5903,-2.0591;2.7156,1.4003,-1.5492;3.214,-.6,-.9721;1.566,.4223,-1.8778;.3791,3.1944,.8059;.3021,2.2851,1.1349;2.9366,2.6868,-.2234;3.712,3.2547,-.1374;-2.5181,1.0528,-1.9599;-2.4394,1.8839,-1.4508;-3.0105,.4449,-1.3721;-2.1985,-2.9226,.2734;-1.6234,-2.9413,-.5185;-1.5711,-2.75,1.0035;-2.7104,1.2706,1.5593;-2.6039,2.0281,.9505;-3.1412,.5791,1.0146;-3.7123,-.7047,-.1229;-4.6443,-.9537,-.1145;-3.1983,-1.5371,.0317;1.6619,-3.2472,.1815;2.3378,-2.5539,.0278;1.038,-3.1519,-.5668;-.0618,-.0173,-1.3151;-.9029,.3979,-1.6174;-.059,.1004,-.3375;-.0881,-2.3579,2.0569;.0808,-2.7134,2.9379;.6195,-2.7176,1.4646;-.1274,.3154,1.4436;-.1172,-.6162,1.7579;-1.0553,.63,1.5617;-.2837,-2.6844,-1.74;-.2048,-1.7006,-1.6665;-.2927,-2.888,-2.6831;2.7372,.7044,1.6731;3.0432,-.0302,1.1021;-2.4682,4.171,-.3462;1.7665,.6242,1.6773;-1.1635,3.3735,-.0133; 0.3078740 0.2796170 0.1991414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.23D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23009842401 -1147.23009842 1 1.143317803500e+03 -5.647209965031e+03 1.888825124458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13747 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D+01 1.38D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.15D+00 1.47D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.23D-02 1.36D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.93D-05 5.42D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.15D-08 1.94D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.12D-11 7.45D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 6.48D-14 1.58D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 8.50D-16 2.66D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 6.84D-16 2.51D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 4.47D-16 2.15D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.94D-15 4.83D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 4.58D-15 5.02D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 6.08D-16 1.90D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 2.63D-15 5.01D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 2.11D-15 3.96D-09. 3 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 1.19D-15 3.10D-09. 3 vectors produced by pass 16 Test12= 3.26D-14 1.00D-09 XBig12= 2.23D-15 3.21D-09. 2 vectors produced by pass 17 Test12= 3.26D-14 1.00D-09 XBig12= 1.36D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 787 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.357 -0.934 171.717 0.195 -1.118 163.491 160.635 -0.293 158.741 0.194 -1.411 151.645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20254.700S Thu Jul 18 19:55:02 2024 -19.12902 -19.12876 -19.12851 -19.12826 -19.12699 -19.12694 -19.12209 -19.11837 -19.11795 -19.11772 -19.11585 -19.11377 -19.11326 -19.11314 -19.11289 -1.02988 -1.02443 -1.02325 -1.01821 -1.01696 -1.01637 -1.01276 -1.00736 -1.00508 -1.00228 -1.00133 -0.99476 -0.99243 -0.99118 -0.98881 -0.54892 -0.54366 -0.54117 -0.54011 -0.53900 -0.53649 -0.53525 -0.53030 -0.52842 -0.52638 -0.52317 -0.52175 -0.52044 -0.51925 -0.51292 -0.44727 -0.43962 -0.43624 -0.43013 -0.41595 -0.41380 -0.40093 -0.39805 -0.39721 -0.39134 -0.38963 -0.38341 -0.37825 -0.37329 -0.36157 -0.33150 -0.32985 -0.32838 -0.32817 -0.32664 -0.32540 -0.32388 -0.32264 -0.31961 -0.31800 -0.31717 -0.31676 -0.31613 -0.31500 -0.31276 -0.00073 0.02826 0.03007 0.04422 0.05733 0.05970 0.07574 0.07627 0.08303 0.09481 0.09974 0.10765 0.11050 0.11435 0.11707 0.12370 0.12661 0.12947 0.13632 0.14295 0.14897 0.15232 0.15511 0.15841 0.16299 0.16609 0.16981 0.17517 0.17966 0.18641 0.18976 0.19475 0.19742 0.19998 0.20599 0.20832 0.21100 0.22053 0.22159 0.22466 0.22787 0.22995 0.23524 0.23847 0.24182 0.24624 0.24923 0.25221 0.25682 0.26006 0.26059 0.26602 0.26940 0.27097 0.27170 0.27441 0.27817 0.28354 0.28590 0.28843 0.28975 0.29327 0.29609 0.29852 0.30041 0.30228 0.30711 0.30886 0.31248 0.32632 0.34088 0.35505 0.35935 0.36768 0.37421 0.38587 0.39789 0.41296 0.43498 0.44364 0.45770 0.47150 0.47398 0.48247 0.49762 0.50901 0.51100 0.52024 0.52207 0.53093 0.53399 0.53628 0.54324 0.55133 0.55365 0.55767 0.56861 0.57398 0.58509 0.58888 0.59650 0.59851 0.60909 0.61188 0.61866 0.62450 0.64114 0.64731 0.64918 0.65391 0.66114 0.66425 0.67278 0.67863 0.68789 0.69638 0.70400 0.72099 0.74925 0.75512 0.94305 0.94617 0.95688 0.96571 0.97288 0.98164 0.98813 0.99851 1.00537 1.01034 1.01717 1.02491 1.03065 1.03778 1.03943 1.04274 1.04737 1.05269 1.05769 1.06086 1.06224 1.06489 1.07312 1.08014 1.08138 1.08766 1.09159 1.09345 1.09590 1.10498 1.11062 1.11280 1.11764 1.12248 1.12384 1.12631 1.14013 1.14373 1.16070 1.16416 1.16529 1.17547 1.18084 1.22142 1.23213 1.23684 1.26205 1.27025 1.27404 1.28316 1.28532 1.30339 1.30391 1.30623 1.31329 1.31831 1.32548 1.33076 1.33787 1.34706 1.34894 1.35492 1.36988 1.37375 1.38589 1.39347 1.39761 1.41351 1.42738 1.42892 1.44094 1.44817 1.45106 1.45828 1.46121 1.47650 1.48035 1.48354 1.49497 1.49940 1.50397 1.50801 1.50851 1.52676 1.54483 1.55945 1.56271 1.57038 1.57622 1.58089 1.58791 1.60924 1.61727 1.62134 1.64268 1.65034 1.66241 1.66498 1.67944 1.68524 1.69882 1.70271 1.71840 1.73056 1.73570 1.74264 1.74738 1.75277 1.76537 1.77334 1.78794 1.79191 1.80679 1.81603 1.82292 1.83702 1.84411 1.86288 1.86791 1.87958 2.03588 2.04325 2.04828 2.05057 2.06445 2.06576 2.16801 2.20245 2.20979 2.24519 2.24596 2.26739 2.27562 2.29552 2.31012 2.32997 2.34253 2.34857 2.36155 2.36693 2.37475 2.38099 2.38885 2.40655 2.41517 2.43327 2.44653 2.46175 2.48591 2.49565 2.53807 2.54699 2.55269 2.56362 2.57858 2.58031 2.64379 2.68338 2.68566 2.70132 2.70459 2.71371 2.71895 2.73565 2.74705 2.75253 2.76105 2.76937 2.77379 2.78617 2.79116 2.80922 2.82545 2.82749 2.84635 2.86413 2.87389 2.90308 2.92341 2.98881 3.06802 3.07530 3.08181 3.08309 3.08924 3.09194 3.09725 3.09804 3.10332 3.10568 3.11381 3.11676 3.12304 3.13145 3.13471 3.14381 3.14595 3.14732 3.15833 3.16262 3.16434 3.16638 3.18158 3.19048 3.19381 3.20089 3.20626 3.20798 3.21726 3.22828 3.29289 3.30835 3.31051 3.31532 3.31697 3.31898 3.32667 3.34062 3.34273 3.35693 3.35899 3.37309 3.38068 3.38559 3.39457 3.69014 3.69414 3.70636 3.71582 3.72098 3.72836 3.73126 3.74119 3.74623 3.75079 3.75799 3.76324 3.77101 3.77906 3.81311 3.91140 3.91822 3.92372 3.92591 3.92918 3.93123 3.94211 3.94438 3.95240 3.95860 3.96257 3.96392 3.97084 4.00133 4.10389 5.00555 5.01001 5.01806 5.02595 5.03542 5.03685 5.04409 5.04858 5.05494 5.05941 5.06750 5.07040 5.08098 5.12870 5.18492 5.36604 5.40442 5.41308 5.42625 5.43471 5.44645 5.45027 5.46046 5.46252 5.48041 5.48990 5.51907 5.52805 5.54040 5.57388 5.65114 5.66269 5.66806 5.67298 5.67847 5.67954 5.69141 5.69491 5.70848 5.72137 5.74232 5.76258 5.78086 5.80828 5.82154 49.88983 49.89219 49.90208 49.91231 49.91737 49.91945 49.92577 49.93255 49.94220 49.95074 49.96029 49.96406 49.97150 49.97999 50.00024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.770410 0.388594 0.392595 -0.748131 0.343843 -0.761212 0.376780 0.399069 0.385357 -0.732993 0.357208 -0.746423 0.343275 -0.776748 0.393958 0.390681 -0.708319 0.358308 0.357169 -0.741938 0.361985 0.385335 -0.782298 0.354201 0.411098 -0.745314 0.389266 0.365947 -0.844594 0.446236 0.424737 -0.762733 0.351751 0.393339 -0.915920 0.470639 0.425324 -0.769441 0.410761 0.355124 -0.716656 0.374415 0.357817 0.355081 0.403239 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.009355 -0.005219 0.000925 0.012808 -0.010553 0.007890 0.007158 0.005382 -0.016999 0.009899 0.026379 -0.017643 -0.019957 -0.003556 0.012841 0.00000 6.78313165e-01 2.92536692e-01 -9.40176421e-02 1.73357088e+02 -9.33516698e-01 1.71717500e+02 1.95243891e-01 -1.11817052e+00 1.63490631e+02 -7.5597 -4.6109 -0.0007 -0.0006 0.0006 11.6988 29.6000 32.9489 42.5094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1983 32.7804 42.3296 47.4546 51.2378 56.6571 59.0853 60.7878 63.4833 73.2382 75.7860 82.8805 88.0531 91.4011 97.7681 109.0268 142.1350 151.2833 158.7432 170.1261 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1467.8733577068 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507016738 PCM SMD-Coulomb. 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5.799946 4.992154 5.271680 5.894162 4.536790 3.222126 3.686092 3.659373 5.037587 5.603473 4.320306 0.964878 0.000000 6.824469 6.053800 5.393304 3.667464 4.430888 5.192222 5.516677 4.141684 4.682550 5.953361 5.023591 6.117644 6.913643 5.982234 6.247390 5.587944 3.066314 3.002243 2.238774 5.196415 5.759810 5.021313 5.033454 5.771714 4.245258 1.735973 2.245821 2.119102 3.934789 4.639289 3.413048 0.990389 1.568589 0.000000 3.975790 3.375886 3.677510 4.266730 5.197235 4.397426 4.268077 4.223568 3.729653 2.991926 2.039507 4.217865 5.087244 4.224042 4.022815 4.032033 4.017925 4.085815 3.416772 2.756403 3.051116 3.055599 4.042979 4.943767 3.854305 4.181663 4.039114 4.173929 2.779463 3.158793 1.795260 2.743032 3.383805 3.123644 0.000000 4.843173 4.289399 4.267626 4.163442 5.083110 4.792112 4.798766 4.306998 4.138809 3.958949 2.996973 4.915404 5.765345 4.729866 4.683910 4.392520 3.443129 3.585612 2.689922 3.213151 3.718571 3.335568 4.058269 4.910666 3.649792 3.545712 3.574171 3.628798 3.131332 3.610907 2.215285 1.767381 2.414503 2.245953 0.983280 0.000000 3.418296 3.654647 4.406724 5.219668 6.159808 5.086635 4.948868 5.114746 4.329510 3.033931 2.182679 4.832432 5.701171 3.836673 3.544468 3.530520 3.948188 4.171881 3.464410 1.774724 2.173965 2.157054 3.417427 4.266017 3.410273 4.931637 4.899346 4.818237 3.111675 3.191268 2.209107 3.179374 3.789922 3.744442 0.986916 1.572177 0.000000 6.393073 6.426457 6.168449 4.328660 5.061587 4.320815 5.071203 4.143512 3.618288 6.440557 5.771030 6.443623 7.335351 4.359779 5.059654 4.166961 2.788760 1.831090 3.031228 5.693599 5.901678 5.138540 4.276654 4.965186 3.598643 2.791774 3.164535 1.828013 2.709850 3.146307 3.126194 3.815986 4.692145 3.329661 4.377059 4.067010 4.741592 0.000000 5.494362 5.491307 5.375741 3.996694 4.809822 3.579235 4.261277 3.658172 2.772598 5.514912 4.898057 5.585738 6.498857 3.608134 4.229491 3.544272 3.038283 2.206669 3.177462 5.050948 5.148518 4.583476 3.959410 4.761913 3.445484 3.048147 3.172299 2.204493 1.725542 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4.394727 6.528105 7.358609 5.047537 4.615171 5.989155 4.431199 1.755783 2.156549 4.162481 4.878489 3.318058 2.431748 3.719482 6.387032 6.351601 6.220643 3.047641 2.194035 3.574426 4.810417 5.554340 5.315663 7.200914 6.884349 6.908868 3.795487 3.390419 3.469543 6.187943 6.878091 6.516426 3.542271 4.488818 3.165253 6.360301 5.422021 6.862293 5.018260 5.524942 1.564998 4.359092 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0929,3.2826,-.3283;1.242,3.1994,.3463;2.9886,2.0335,.5146;3.4923,-1.1972,-.2341;4.4227,-1.4018,-.3892;2.5171,.5903,-2.0591;2.7156,1.4003,-1.5492;3.214,-.6,-.9721;1.566,.4223,-1.8778;.3791,3.1944,.8059;.3021,2.2851,1.1349;2.9366,2.6868,-.2234;3.712,3.2547,-.1374;-2.5181,1.0528,-1.9599;-2.4394,1.8839,-1.4508;-3.0105,.4449,-1.3721;-2.1985,-2.9226,.2734;-1.6234,-2.9413,-.5185;-1.5711,-2.75,1.0035;-2.7104,1.2706,1.5593;-2.6039,2.0281,.9505;-3.1412,.5791,1.0146;-3.7123,-.7047,-.1229;-4.6443,-.9537,-.1145;-3.1983,-1.5371,.0317;1.6619,-3.2472,.1815;2.3378,-2.5539,.0278;1.038,-3.1519,-.5668;-.0618,-.0173,-1.3151;-.9029,.3979,-1.6174;-.059,.1004,-.3375;-.0881,-2.3579,2.0569;.0808,-2.7134,2.9379;.6195,-2.7176,1.4646;-.1274,.3154,1.4436;-.1172,-.6162,1.7579;-1.0553,.63,1.5617;-.2837,-2.6844,-1.74;-.2048,-1.7006,-1.6665;-.2927,-2.888,-2.6831;2.7372,.7044,1.6731;3.0432,-.0302,1.1021;-2.4682,4.171,-.3462;1.7665,.6242,1.6773;-1.1635,3.3735,-.0133; 0.3078740 0.2796170 0.1991414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.23D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23009842396 -1147.23009842 1 1.143317884575e+03 -5.647209987553e+03 1.888825065906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT251.300S Thu Jul 18 19:55:20 2024 -19.12902 -19.12876 -19.12851 -19.12826 -19.12699 -19.12693 -19.12210 -19.11837 -19.11795 -19.11772 -19.11585 -19.11377 -19.11326 -19.11314 -19.11289 -1.02988 -1.02443 -1.02325 -1.01821 -1.01696 -1.01637 -1.01276 -1.00736 -1.00509 -1.00228 -1.00133 -0.99476 -0.99243 -0.99118 -0.98881 -0.54892 -0.54366 -0.54117 -0.54011 -0.53900 -0.53649 -0.53525 -0.53030 -0.52842 -0.52638 -0.52317 -0.52175 -0.52044 -0.51925 -0.51292 -0.44727 -0.43962 -0.43624 -0.43013 -0.41595 -0.41380 -0.40093 -0.39805 -0.39721 -0.39134 -0.38963 -0.38341 -0.37825 -0.37329 -0.36157 -0.33150 -0.32985 -0.32838 -0.32817 -0.32664 -0.32540 -0.32388 -0.32264 -0.31961 -0.31800 -0.31717 -0.31676 -0.31613 -0.31500 -0.31277 -0.00073 0.02826 0.03007 0.04422 0.05733 0.05970 0.07574 0.07627 0.08303 0.09481 0.09974 0.10765 0.11050 0.11435 0.11707 0.12370 0.12661 0.12947 0.13632 0.14295 0.14897 0.15232 0.15511 0.15841 0.16299 0.16609 0.16981 0.17517 0.17966 0.18641 0.18976 0.19475 0.19742 0.19998 0.20599 0.20832 0.21100 0.22053 0.22159 0.22466 0.22787 0.22995 0.23524 0.23847 0.24182 0.24624 0.24923 0.25221 0.25682 0.26006 0.26059 0.26602 0.26940 0.27097 0.27170 0.27441 0.27817 0.28354 0.28590 0.28843 0.28975 0.29327 0.29609 0.29852 0.30041 0.30228 0.30711 0.30886 0.31248 0.32632 0.34088 0.35505 0.35935 0.36768 0.37421 0.38587 0.39789 0.41296 0.43498 0.44364 0.45770 0.47150 0.47398 0.48247 0.49762 0.50901 0.51100 0.52024 0.52207 0.53093 0.53399 0.53628 0.54324 0.55133 0.55365 0.55767 0.56861 0.57398 0.58509 0.58888 0.59650 0.59851 0.60909 0.61188 0.61866 0.62450 0.64114 0.64731 0.64918 0.65391 0.66114 0.66425 0.67278 0.67863 0.68789 0.69638 0.70400 0.72099 0.74925 0.75512 0.94305 0.94617 0.95688 0.96571 0.97288 0.98164 0.98813 0.99851 1.00537 1.01034 1.01717 1.02491 1.03065 1.03778 1.03943 1.04274 1.04737 1.05269 1.05769 1.06086 1.06224 1.06489 1.07312 1.08014 1.08138 1.08766 1.09159 1.09345 1.09590 1.10498 1.11062 1.11280 1.11764 1.12248 1.12384 1.12631 1.14013 1.14373 1.16070 1.16416 1.16529 1.17547 1.18084 1.22142 1.23212 1.23684 1.26205 1.27025 1.27404 1.28316 1.28532 1.30339 1.30391 1.30623 1.31329 1.31831 1.32548 1.33076 1.33787 1.34706 1.34894 1.35492 1.36988 1.37375 1.38589 1.39347 1.39761 1.41351 1.42738 1.42892 1.44094 1.44817 1.45106 1.45828 1.46121 1.47650 1.48035 1.48354 1.49497 1.49940 1.50397 1.50801 1.50851 1.52676 1.54483 1.55945 1.56271 1.57038 1.57622 1.58089 1.58791 1.60924 1.61727 1.62134 1.64268 1.65034 1.66241 1.66498 1.67944 1.68524 1.69882 1.70271 1.71840 1.73056 1.73570 1.74264 1.74737 1.75277 1.76537 1.77334 1.78794 1.79191 1.80679 1.81603 1.82292 1.83702 1.84411 1.86288 1.86791 1.87958 2.03588 2.04325 2.04828 2.05057 2.06445 2.06576 2.16801 2.20245 2.20979 2.24519 2.24596 2.26739 2.27562 2.29552 2.31012 2.32997 2.34253 2.34857 2.36155 2.36693 2.37475 2.38099 2.38885 2.40655 2.41517 2.43327 2.44653 2.46175 2.48591 2.49565 2.53807 2.54699 2.55269 2.56362 2.57858 2.58031 2.64379 2.68338 2.68566 2.70132 2.70459 2.71371 2.71895 2.73565 2.74705 2.75253 2.76105 2.76937 2.77379 2.78617 2.79116 2.80922 2.82545 2.82749 2.84635 2.86413 2.87389 2.90308 2.92341 2.98881 3.06802 3.07530 3.08181 3.08309 3.08924 3.09194 3.09725 3.09804 3.10332 3.10568 3.11381 3.11676 3.12304 3.13145 3.13471 3.14381 3.14595 3.14732 3.15833 3.16262 3.16434 3.16638 3.18158 3.19047 3.19381 3.20089 3.20626 3.20798 3.21726 3.22828 3.29289 3.30835 3.31051 3.31532 3.31697 3.31898 3.32667 3.34062 3.34273 3.35693 3.35899 3.37309 3.38068 3.38559 3.39457 3.69014 3.69414 3.70636 3.71582 3.72098 3.72836 3.73126 3.74119 3.74623 3.75079 3.75799 3.76324 3.77101 3.77906 3.81311 3.91140 3.91822 3.92372 3.92591 3.92918 3.93123 3.94211 3.94438 3.95240 3.95860 3.96257 3.96392 3.97084 4.00133 4.10389 5.00555 5.01000 5.01806 5.02595 5.03542 5.03685 5.04409 5.04858 5.05494 5.05941 5.06749 5.07040 5.08098 5.12870 5.18492 5.36604 5.40442 5.41308 5.42625 5.43471 5.44645 5.45027 5.46046 5.46252 5.48040 5.48990 5.51907 5.52805 5.54040 5.57388 5.65114 5.66269 5.66806 5.67298 5.67847 5.67954 5.69141 5.69491 5.70848 5.72137 5.74232 5.76258 5.78086 5.80828 5.82154 49.88982 49.89219 49.90208 49.91231 49.91737 49.91945 49.92577 49.93255 49.94220 49.95074 49.96029 49.96406 49.97150 49.97999 50.00024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.770412 0.388594 0.392596 -0.748132 0.343843 -0.761211 0.376779 0.399070 0.385357 -0.732995 0.357209 -0.746425 0.343276 -0.776748 0.393958 0.390681 -0.708319 0.358308 0.357169 -0.741939 0.361986 0.385335 -0.782299 0.354202 0.411099 -0.745314 0.389266 0.365947 -0.844596 0.446237 0.424738 -0.762734 0.351752 0.393339 -0.915919 0.470638 0.425324 -0.769439 0.410760 0.355123 -0.716656 0.374416 0.357818 0.355081 0.403239 -0.00000 1.7241 0.7435 -0.2390 1.8927 -82.4107 -102.5124 -116.0400 1.9904 0.5232 -1.8085 17.9103 -2.1913 -15.7190 1.9904 0.5232 -1.8085 49.0387 134.0527 21.5170 1.1169 30.2491 -15.9171 -1.2826 -84.8769 -26.5209 -0.4594 -2187.3367 -2788.0205 -1150.5359 111.5993 -33.5666 -68.9690 -55.3937 12.0122 -13.6155 -827.0072 -956.2093 -565.9538 8.8255 24.9998 19.7884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2300984 RMSD=8.655e-09 Dipole=0.6548387,0.3534955,-0.027435 Quadrupole=12.8726716,-1.141527,-11.7311446,2.5770622,1.8611059,-0.0488821 PG=C01 [X(H30O15)] 0 -2.3472858956 3.125331781 -0.11090182 0 0.9502818811 3.2325159446 0.7245825843 0 2.7795045207 2.1964507696 0.8614221201 0 3.5845317453 -0.8845340057 -0.1928718676 0 4.5346754837 -0.9971469446 -0.3196675325 0 2.54323399 1.0075666141 -1.8698732302 0 2.650786837 1.7707638291 -1.2685999388 0 3.2895781503 -0.2346983305 -0.878010785 0 1.602631914 0.746598185 -1.7569766534 0 0.0717159638 3.1098507211 1.1354339963 0 0.0569254761 2.1671392241 1.3633801603 0 2.7051279809 2.9196326888 0.1938694822 0 3.4256731142 3.5342198178 0.3790289594 0 -2.5124825777 1.058681814 -1.9861068175 0 -2.5260597197 1.8333746902 -1.3897402643 0 -2.9773400081 0.3538497625 -1.4914925446 0 -1.9582204435 -3.0974688407 -0.1660342557 0 -1.349608486 -2.9849852494 -0.9244360709 0 -1.3798228843 -2.9559623498 0.6098523659 0 -2.8754856633 0.8785922638 1.521731761 0 -2.8064448758 1.7034944856 1.0016260684 0 -3.2226659543 0.2183302685 0.8861551319 0 -3.6339490452 -0.9758702654 -0.4072970085 0 -4.5413129253 -1.2968665957 -0.4736816521 0 -3.0591854397 -1.7770026745 -0.3138075006 0 1.9161288581 -3.1051343434 -0.0895112616 0 2.5375426471 -2.348284836 -0.1344962744 0 1.3196068679 -2.9788466587 -0.8553498266 0 -0.005496835 0.1218769313 -1.3290616647 0 -0.8645359761 0.4998295734 -1.6299370132 0 -0.0551530908 0.1329795632 -0.3456400121 0 0.0177018415 -2.5646160948 1.7744841847 0 0.1773785792 -2.9989920672 2.6211305672 0 0.7780902774 -2.8012416842 1.1856820766 0 -0.2188889815 0.1479014905 1.4420755512 0 -0.1442966192 -0.8085591743 1.657619208 0 -1.1741942699 0.3738491374 1.5437729091 0 0.0157723357 -2.4927408777 -2.0408241031 0 0.0085702523 -1.5195512653 -1.8610486918 0 0.0649206995 -2.5931143903 -2.9991191173 0 2.5902542176 0.734183512 1.8602843575 0 2.9813641542 0.0920284591 1.2324505625 0 -2.7946257643 3.9781260814 -0.055654584 0 1.6304975568 0.577761691 1.8053546944 0 -1.4433347442 3.2545076431 0.2599521627 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3473,3.1253,-.1109;.9503,3.2325,.7246;2.7795,2.1965,.8614;3.5845,-.8845,-.1929;4.5347,-.9971,-.3197;2.5432,1.0076,-1.8699;2.6508,1.7708,-1.2686;3.2896,-.2347,-.878;1.6026,.7466,-1.757;.0717,3.1099,1.1354;.0569,2.1671,1.3634;2.7051,2.9196,.1939;3.4257,3.5342,.379;-2.5125,1.0587,-1.9861;-2.5261,1.8334,-1.3897;-2.9773,.3538,-1.4915;-1.9582,-3.0975,-.166;-1.3496,-2.985,-.9244;-1.3798,-2.956,.6099;-2.8755,.8786,1.5217;-2.8064,1.7035,1.0016;-3.2227,.2183,.8862;-3.6339,-.9759,-.4073;-4.5413,-1.2969,-.4737;-3.0592,-1.777,-.3138;1.9161,-3.1051,-.0895;2.5375,-2.3483,-.1345;1.3196,-2.9788,-.8554;-.0055,.1219,-1.3291;-.8645,.4998,-1.6299;-.0552,.133,-.3456;.0177,-2.5646,1.7745;.1774,-2.999,2.6211;.7781,-2.8012,1.1857;-.2189,.1479,1.4421;-.1443,-.8086,1.6576;-1.1742,.3738,1.5438;.0158,-2.4927,-2.0408;.0086,-1.5196,-1.861;.0649,-2.5931,-2.9991;2.5903,.7342,1.8603;2.9814,.092,1.2325;-2.7946,3.9781,-.0557;1.6305,.5778,1.8054;-1.4433,3.2545,.26; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1467.8733577068 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507016738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.403451 0.000000 5.300209 2.106706 0.000000 7.160461 4.973037 3.354411 0.000000 8.024949 5.641665 3.830752 0.965159 0.000000 5.612138 3.770822 2.988184 2.734352 3.223019 0.000000 5.306209 3.000202 2.175953 3.013250 3.480063 0.977531 0.000000 6.607003 4.479083 3.032538 0.989292 1.563119 1.756144 2.140676 0.000000 4.895895 3.572602 3.216071 3.005818 3.701808 0.982641 1.544686 2.140400 0.000000 2.721243 0.977611 2.870801 5.482644 6.237208 4.422654 3.771490 5.059111 4.036670 0.000000 2.978569 1.530090 2.768620 4.917178 5.735469 4.240314 3.716524 4.608980 3.760821 0.969991 0.000000 5.065776 1.859849 0.986991 3.923596 4.353404 2.818021 1.860556 3.382353 3.121438 2.803139 2.991150 0.000000 5.808122 2.517537 1.562006 4.458441 4.717133 3.495745 2.534740 3.975351 3.956872 3.464284 3.766473 0.964980 0.000000 2.795483 4.905520 6.116213 6.645703 7.527675 5.057311 5.261295 6.046868 4.133287 4.541959 4.364585 5.953058 6.854477 0.000000 1.826620 4.302663 5.774822 6.794030 7.681855 5.158510 5.178642 6.193580 4.285095 3.841137 3.789839 5.572531 6.437744 0.977746 0.000000 3.159764 5.350133 6.486343 6.802806 7.721965 5.572006 5.808024 6.324319 4.604441 4.877810 4.543686 6.458648 7.390006 0.978532 1.550162 0.000000 6.235195 7.022912 7.178251 5.968241 6.825881 6.325937 6.793989 6.020113 5.476095 6.659225 5.840892 7.621146 8.559363 4.570936 5.112056 3.834976 0.000000 6.244451 6.831258 6.861934 5.412284 6.240356 5.655842 6.224047 5.393356 4.830483 6.588646 5.810063 7.249552 8.185498 4.339431 4.981680 3.757510 0.978894 0.000000 6.199807 6.613608 6.626511 5.438750 6.299385 6.103194 6.489710 5.605562 5.310920 6.259176 5.373846 7.168158 8.078894 4.913175 5.315071 4.233505 0.978043 1.534860 0.000000 2.827070 4.562116 5.843943 6.912330 7.862546 6.393914 6.254727 6.708665 5.551656 3.716684 3.206940 6.088704 6.932729 3.531166 3.083890 3.060270 4.415766 4.820713 4.215725 0.000000 1.862838 4.065422 5.609411 6.997807 7.932927 6.111374 5.910992 6.667168 5.288241 3.206174 2.923136 5.701657 6.525219 3.070626 2.411248 2.840138 5.013199 5.273891 4.888688 0.977620 0.000000 3.195477 5.150234 6.319780 6.979867 7.944038 6.439269 6.445965 6.762162 5.527089 4.390442 3.844648 6.550957 7.446658 3.075783 2.876339 2.394109 3.701412 4.128900 3.680835 0.980019 1.546702 0.000000 4.308504 6.325096 7.266750 7.222242 8.169122 6.650620 6.912579 6.978978 5.675413 5.727573 5.161043 7.464599 8.414124 2.808866 3.175606 1.837055 2.714306 3.085804 3.168034 2.781268 3.138283 1.807840 0.000000 4.949869 7.218640 8.220714 8.141144 9.082242 7.579615 7.859297 7.912935 6.600807 6.579396 6.043007 8.410434 9.356248 3.457194 3.833904 2.491348 3.163729 3.638668 3.731175 3.389584 3.766758 2.425656 0.964756 0.000000 4.957908 6.499951 7.159595 6.704484 7.633802 6.446881 6.789850 6.557730 5.493982 5.981988 5.298996 7.452746 8.410856 3.337151 3.804823 2.436016 1.725570 2.180537 2.250189 3.233440 3.729357 2.334093 0.990407 1.566139 0.000000 7.549561 6.462308 5.454952 2.779446 3.369476 4.525181 5.069946 3.278338 4.208867 6.597605 5.776192 6.082815 6.824901 6.367656 6.768494 6.154361 3.875113 3.372918 3.372634 6.436284 6.827605 6.197141 5.952992 6.716843 5.154415 0.000000 7.336388 5.865386 4.658865 1.800600 2.418347 3.778003 4.273825 2.363391 3.617292 6.122440 5.365273 5.280801 5.971293 6.366996 6.685954 6.289428 4.557868 4.017379 4.033495 6.515881 6.801904 6.388211 6.328132 7.164546 5.628666 0.980306 0.000000 7.159700 6.419783 5.644671 3.155140 3.814545 4.291621 4.949911 3.378113 3.843433 6.526307 5.744414 6.149194 6.955519 5.680243 6.183219 5.474970 3.351623 2.670116 3.071524 6.174881 6.511296 5.821256 5.361938 6.109428 4.572911 0.978926 1.549389 0.000000 3.998579 3.847992 4.105887 3.897704 4.783749 2.751900 3.127032 3.344864 1.777489 3.873976 3.381751 4.182612 5.131723 2.755774 3.047317 2.985305 3.940806 3.409245 3.888606 4.115395 3.972270 3.907258 3.901329 4.828886 3.736509 3.955089 3.741087 3.405112 0.000000 3.376282 4.037933 4.729104 4.876046 5.754062 3.453732 3.755440 4.285042 2.482731 3.916128 3.548092 4.682330 5.625777 1.776204 2.143991 2.122361 4.034813 3.588448 4.150262 3.757712 3.484960 3.459876 3.367816 4.252497 3.425295 4.806326 4.682119 4.179911 0.985557 0.000000 3.776658 3.429782 3.708126 3.782324 4.726985 3.136846 3.294890 3.406733 2.262001 3.327377 2.659157 3.959250 4.920339 3.096211 3.175983 3.146576 3.753628 3.425248 3.494178 3.463711 3.442564 3.399668 3.747150 4.710253 3.559952 3.799597 3.594903 3.439946 0.984737 1.561761 0.000000 6.443862 5.964792 5.579336 4.406296 5.219720 5.693869 5.915151 4.813462 5.093855 5.710593 4.749742 6.308533 7.124420 5.802772 5.985429 5.306065 2.820250 3.054573 1.860805 4.504454 5.175894 4.362786 4.540797 5.238898 3.801123 2.714897 3.168691 2.963540 4.104848 4.664682 3.431801 0.000000 7.165562 6.559418 6.071265 4.898799 5.625097 6.466753 6.633123 5.437931 5.935370 6.287799 5.318398 6.878316 7.632909 6.702739 6.837209 6.173125 3.512658 3.860431 2.544006 5.056117 5.799946 4.992154 5.271680 5.894162 4.536790 3.222126 3.686092 3.659373 5.037587 5.603473 4.320306 0.964878 0.000000 6.824469 6.053800 5.393304 3.667464 4.430888 5.192222 5.516677 4.141684 4.682550 5.953361 5.023591 6.117644 6.913643 5.982234 6.247390 5.587944 3.066314 3.002243 2.238774 5.196415 5.759810 5.021313 5.033454 5.771714 4.245258 1.735973 2.245821 2.119102 3.934789 4.639289 3.413048 0.990389 1.568589 0.000000 3.975790 3.375886 3.677510 4.266730 5.197235 4.397426 4.268077 4.223568 3.729653 2.991926 2.039507 4.217865 5.087244 4.224042 4.022815 4.032033 4.017925 4.085815 3.416772 2.756403 3.051116 3.055599 4.042979 4.943767 3.854305 4.181663 4.039114 4.173929 2.779463 3.158793 1.795260 2.743032 3.383805 3.123644 0.000000 4.843173 4.289399 4.267626 4.163442 5.083110 4.792112 4.798766 4.306998 4.138809 3.958949 2.996973 4.915404 5.765345 4.729866 4.683910 4.392520 3.443129 3.585612 2.689922 3.213151 3.718571 3.335568 4.058269 4.910666 3.649792 3.545712 3.574171 3.628798 3.131332 3.610907 2.215285 1.767381 2.414503 2.245953 0.983280 0.000000 3.418296 3.654647 4.406724 5.219668 6.159808 5.086635 4.948868 5.114746 4.329510 3.033931 2.182679 4.832432 5.701171 3.836673 3.544468 3.530520 3.948188 4.171881 3.464410 1.774724 2.173965 2.157054 3.417427 4.266017 3.410273 4.931637 4.899346 4.818237 3.111675 3.191268 2.209107 3.179374 3.789922 3.744442 0.986916 1.572177 0.000000 6.393073 6.426457 6.168449 4.328660 5.061587 4.320815 5.071203 4.143512 3.618288 6.440557 5.771030 6.443623 7.335351 4.359779 5.059654 4.166961 2.788760 1.831090 3.031228 5.693599 5.901678 5.138540 4.276654 4.965186 3.598643 2.791774 3.164535 1.828013 2.709850 3.146307 3.126194 3.815986 4.692145 3.329661 4.377059 4.067010 4.741592 0.000000 5.494362 5.491307 5.375741 3.996694 4.809822 3.579235 4.261277 3.658172 2.772598 5.514912 4.898057 5.585738 6.498857 3.608134 4.229491 3.544272 3.038283 2.206669 3.177462 5.050948 5.148518 4.583476 3.959410 4.761913 3.445484 3.048147 3.172299 2.204493 1.725542 2.212154 2.243074 3.782769 4.723047 3.393738 3.707124 3.593035 4.071450 0.989681 0.000000 6.845522 6.970494 6.724037 4.814762 5.450255 4.514658 5.359555 4.523234 3.880870 7.044032 6.456894 6.896104 7.762137 4.583101 5.375601 4.495874 3.517647 2.541410 3.904308 6.413800 6.535407 5.814448 4.797359 5.410682 4.199640 3.486396 3.792079 2.513717 3.188296 3.507827 3.806174 4.773922 5.636008 4.250234 5.226655 4.991355 5.565622 0.964790 1.565541 0.000000 5.829448 3.197029 1.780946 2.797192 3.395654 3.740458 3.296677 2.987649 3.749684 3.537264 2.952631 2.750695 3.276011 6.398277 6.160158 6.509775 6.283005 6.091749 5.562578 5.478119 5.549885 5.916509 6.841558 7.773790 6.553541 4.358499 3.671994 4.772401 4.157496 4.916517 3.496531 4.184192 4.509707 4.029672 2.899985 3.146251 3.794877 5.679757 5.058926 6.407966 0.000000 6.276945 3.774372 2.146393 1.830035 2.451153 3.264136 3.030295 2.157729 3.356492 4.193175 3.588254 3.024947 3.574132 6.440177 6.343492 6.557025 6.043852 5.733890 5.357035 5.916507 6.012390 6.214971 6.898663 7.837767 6.509411 3.619967 2.832075 4.068246 3.934917 4.811498 3.422351 4.016822 4.398315 3.636979 3.207598 3.280485 4.176722 5.117626 4.583059 5.798432 0.979543 0.000000 0.964585 3.897312 5.923371 8.022340 8.862376 6.372469 5.999684 7.445918 5.716043 3.223121 3.663970 5.606243 6.251250 3.511325 2.540053 3.902614 7.125714 7.164341 7.108175 3.478764 2.508372 3.899524 5.036884 5.572361 5.766987 8.506758 8.274159 8.121939 4.926608 4.278102 4.730111 7.352963 8.042274 7.763056 4.852652 5.733403 4.263189 7.328803 6.429760 7.747399 6.571980 7.079762 0.000000 5.097540 2.945926 2.198040 3.154278 3.928143 3.811184 3.451585 3.257774 3.566439 3.047961 2.279823 3.039091 3.741351 5.636555 5.390934 5.670230 5.502053 5.387574 4.793585 4.524912 4.647549 4.952506 5.918108 6.841015 5.659407 4.151605 3.625948 4.452580 3.564951 4.246469 2.768759 3.532223 3.945911 3.539528 1.933128 2.256902 2.824235 5.179615 4.524587 5.965606 0.973970 1.545638 5.882818 0.000000 0.985569 2.438394 4.394727 6.528105 7.358609 5.047537 4.615171 5.989155 4.431199 1.755783 2.156549 4.162481 4.878489 3.318058 2.431748 3.719482 6.387032 6.351601 6.220643 3.047641 2.194035 3.574426 4.810417 5.554340 5.315663 7.200914 6.884349 6.908868 3.795487 3.390419 3.469543 6.187943 6.878091 6.516426 3.542271 4.488818 3.165253 6.360301 5.422021 6.862293 5.018260 5.524942 1.564998 4.359092 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0929,3.2826,-.3283;1.242,3.1994,.3463;2.9886,2.0335,.5146;3.4923,-1.1972,-.2341;4.4227,-1.4018,-.3892;2.5171,.5903,-2.0591;2.7156,1.4003,-1.5492;3.214,-.6,-.9721;1.566,.4223,-1.8778;.3791,3.1944,.8059;.3021,2.2851,1.1349;2.9366,2.6868,-.2234;3.712,3.2547,-.1374;-2.5181,1.0528,-1.9599;-2.4394,1.8839,-1.4508;-3.0105,.4449,-1.3721;-2.1985,-2.9226,.2734;-1.6234,-2.9413,-.5185;-1.5711,-2.75,1.0035;-2.7104,1.2706,1.5593;-2.6039,2.0281,.9505;-3.1412,.5791,1.0146;-3.7123,-.7047,-.1229;-4.6443,-.9537,-.1145;-3.1983,-1.5371,.0317;1.6619,-3.2472,.1815;2.3378,-2.5539,.0278;1.038,-3.1519,-.5668;-.0618,-.0173,-1.3151;-.9029,.3979,-1.6174;-.059,.1004,-.3375;-.0881,-2.3579,2.0569;.0808,-2.7134,2.9379;.6195,-2.7176,1.4646;-.1274,.3154,1.4436;-.1172,-.6162,1.7579;-1.0553,.63,1.5617;-.2837,-2.6844,-1.74;-.2048,-1.7006,-1.6665;-.2927,-2.888,-2.6831;2.7372,.7044,1.6731;3.0432,-.0302,1.1021;-2.4682,4.171,-.3462;1.7665,.6242,1.6773;-1.1635,3.3735,-.0133; 0.3078740 0.2796170 0.1991414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.23D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23009842396 -1147.23009842 1 1.143317884575e+03 -5.647209987553e+03 1.888825065906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16889.200S Thu Jul 18 20:14:16 2024 -19.12902 -19.12876 -19.12851 -19.12826 -19.12699 -19.12693 -19.12210 -19.11837 -19.11795 -19.11772 -19.11585 -19.11377 -19.11326 -19.11314 -19.11289 -1.02988 -1.02443 -1.02325 -1.01821 -1.01696 -1.01637 -1.01276 -1.00736 -1.00509 -1.00228 -1.00133 -0.99476 -0.99243 -0.99118 -0.98881 -0.54892 -0.54366 -0.54117 -0.54011 -0.53900 -0.53649 -0.53525 -0.53030 -0.52842 -0.52638 -0.52317 -0.52175 -0.52044 -0.51925 -0.51292 -0.44727 -0.43962 -0.43624 -0.43013 -0.41595 -0.41380 -0.40093 -0.39805 -0.39721 -0.39134 -0.38963 -0.38341 -0.37825 -0.37329 -0.36157 -0.33150 -0.32985 -0.32838 -0.32817 -0.32664 -0.32540 -0.32388 -0.32264 -0.31961 -0.31800 -0.31717 -0.31676 -0.31613 -0.31500 -0.31277 -0.00073 0.02826 0.03007 0.04422 0.05733 0.05970 0.07574 0.07627 0.08303 0.09481 0.09974 0.10765 0.11050 0.11435 0.11707 0.12370 0.12661 0.12947 0.13632 0.14295 0.14897 0.15232 0.15511 0.15841 0.16299 0.16609 0.16981 0.17517 0.17966 0.18641 0.18976 0.19475 0.19742 0.19998 0.20599 0.20832 0.21100 0.22053 0.22159 0.22466 0.22787 0.22995 0.23524 0.23847 0.24182 0.24624 0.24923 0.25221 0.25682 0.26006 0.26059 0.26602 0.26940 0.27097 0.27170 0.27441 0.27817 0.28354 0.28590 0.28843 0.28975 0.29327 0.29609 0.29852 0.30041 0.30228 0.30711 0.30886 0.31248 0.32632 0.34088 0.35505 0.35935 0.36768 0.37421 0.38587 0.39789 0.41296 0.43498 0.44364 0.45770 0.47150 0.47398 0.48247 0.49762 0.50901 0.51100 0.52024 0.52207 0.53093 0.53399 0.53628 0.54324 0.55133 0.55365 0.55767 0.56861 0.57398 0.58509 0.58888 0.59650 0.59851 0.60909 0.61188 0.61866 0.62450 0.64114 0.64731 0.64918 0.65391 0.66114 0.66425 0.67278 0.67863 0.68789 0.69638 0.70400 0.72099 0.74925 0.75512 0.94305 0.94617 0.95688 0.96571 0.97288 0.98164 0.98813 0.99851 1.00537 1.01034 1.01717 1.02491 1.03065 1.03778 1.03943 1.04274 1.04737 1.05269 1.05769 1.06086 1.06224 1.06489 1.07312 1.08014 1.08138 1.08766 1.09159 1.09345 1.09590 1.10498 1.11062 1.11280 1.11764 1.12248 1.12384 1.12631 1.14013 1.14373 1.16070 1.16416 1.16529 1.17547 1.18084 1.22142 1.23212 1.23684 1.26205 1.27025 1.27404 1.28316 1.28532 1.30339 1.30391 1.30623 1.31329 1.31831 1.32548 1.33076 1.33787 1.34706 1.34894 1.35492 1.36988 1.37375 1.38589 1.39347 1.39761 1.41351 1.42738 1.42892 1.44094 1.44817 1.45106 1.45828 1.46121 1.47650 1.48035 1.48354 1.49497 1.49940 1.50397 1.50801 1.50851 1.52676 1.54483 1.55945 1.56271 1.57038 1.57622 1.58089 1.58791 1.60924 1.61727 1.62134 1.64268 1.65034 1.66241 1.66498 1.67944 1.68524 1.69882 1.70271 1.71840 1.73056 1.73570 1.74264 1.74737 1.75277 1.76537 1.77334 1.78794 1.79191 1.80679 1.81603 1.82292 1.83702 1.84411 1.86288 1.86791 1.87958 2.03588 2.04325 2.04828 2.05057 2.06445 2.06576 2.16801 2.20245 2.20979 2.24519 2.24596 2.26739 2.27562 2.29552 2.31012 2.32997 2.34253 2.34857 2.36155 2.36693 2.37475 2.38099 2.38885 2.40655 2.41517 2.43327 2.44653 2.46175 2.48591 2.49565 2.53807 2.54699 2.55269 2.56362 2.57858 2.58031 2.64379 2.68338 2.68566 2.70132 2.70459 2.71371 2.71895 2.73565 2.74705 2.75253 2.76105 2.76937 2.77379 2.78617 2.79116 2.80922 2.82545 2.82749 2.84635 2.86413 2.87389 2.90308 2.92341 2.98881 3.06802 3.07530 3.08181 3.08309 3.08924 3.09194 3.09725 3.09804 3.10332 3.10568 3.11381 3.11676 3.12304 3.13145 3.13471 3.14381 3.14595 3.14732 3.15833 3.16262 3.16434 3.16638 3.18158 3.19047 3.19381 3.20089 3.20626 3.20798 3.21726 3.22828 3.29289 3.30835 3.31051 3.31532 3.31697 3.31898 3.32667 3.34062 3.34273 3.35693 3.35899 3.37309 3.38068 3.38559 3.39457 3.69014 3.69414 3.70636 3.71582 3.72098 3.72836 3.73126 3.74119 3.74623 3.75079 3.75799 3.76324 3.77101 3.77906 3.81311 3.91140 3.91822 3.92372 3.92591 3.92918 3.93123 3.94211 3.94438 3.95240 3.95860 3.96257 3.96392 3.97084 4.00133 4.10389 5.00555 5.01000 5.01806 5.02595 5.03542 5.03685 5.04409 5.04858 5.05494 5.05941 5.06749 5.07040 5.08098 5.12870 5.18492 5.36604 5.40442 5.41308 5.42625 5.43471 5.44645 5.45027 5.46046 5.46252 5.48040 5.48990 5.51907 5.52805 5.54040 5.57388 5.65114 5.66269 5.66806 5.67298 5.67847 5.67954 5.69141 5.69491 5.70848 5.72137 5.74232 5.76258 5.78086 5.80828 5.82154 49.88982 49.89219 49.90208 49.91231 49.91737 49.91945 49.92577 49.93255 49.94220 49.95074 49.96029 49.96406 49.97150 49.97999 50.00024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.770412 0.388594 0.392596 -0.748132 0.343843 -0.761211 0.376779 0.399070 0.385357 -0.732995 0.357209 -0.746425 0.343276 -0.776748 0.393958 0.390681 -0.708319 0.358308 0.357169 -0.741939 0.361986 0.385335 -0.782299 0.354202 0.411099 -0.745314 0.389266 0.365947 -0.844596 0.446237 0.424738 -0.762734 0.351752 0.393339 -0.915919 0.470638 0.425324 -0.769439 0.410760 0.355123 -0.716656 0.374416 0.357818 0.355081 0.403239 -0.00000 1.7241 0.7435 -0.2390 1.8927 -82.4107 -102.5124 -116.0400 1.9904 0.5232 -1.8085 17.9103 -2.1913 -15.7190 1.9904 0.5232 -1.8085 49.0387 134.0527 21.5170 1.1169 30.2491 -15.9171 -1.2826 -84.8769 -26.5209 -0.4594 -2187.3367 -2788.0205 -1150.5359 111.5993 -33.5666 -68.9690 -55.3937 12.0122 -13.6155 -827.0072 -956.2093 -565.9538 8.8255 24.9998 19.7884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF101water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2300984 RMSD=8.655e-09 Dipole=0.6548387,0.3534955,-0.027435 Quadrupole=12.8726716,-1.141527,-11.7311446,2.5770622,1.8611059,-0.0488821 PG=C01 [X(H30O15)] 0 -2.3472858956 3.125331781 -0.11090182 0 0.9502818811 3.2325159446 0.7245825843 0 2.7795045207 2.1964507696 0.8614221201 0 3.5845317453 -0.8845340057 -0.1928718676 0 4.5346754837 -0.9971469446 -0.3196675325 0 2.54323399 1.0075666141 -1.8698732302 0 2.650786837 1.7707638291 -1.2685999388 0 3.2895781503 -0.2346983305 -0.878010785 0 1.602631914 0.746598185 -1.7569766534 0 0.0717159638 3.1098507211 1.1354339963 0 0.0569254761 2.1671392241 1.3633801603 0 2.7051279809 2.9196326888 0.1938694822 0 3.4256731142 3.5342198178 0.3790289594 0 -2.5124825777 1.058681814 -1.9861068175 0 -2.5260597197 1.8333746902 -1.3897402643 0 -2.9773400081 0.3538497625 -1.4914925446 0 -1.9582204435 -3.0974688407 -0.1660342557 0 -1.349608486 -2.9849852494 -0.9244360709 0 -1.3798228843 -2.9559623498 0.6098523659 0 -2.8754856633 0.8785922638 1.521731761 0 -2.8064448758 1.7034944856 1.0016260684 0 -3.2226659543 0.2183302685 0.8861551319 0 -3.6339490452 -0.9758702654 -0.4072970085 0 -4.5413129253 -1.2968665957 -0.4736816521 0 -3.0591854397 -1.7770026745 -0.3138075006 0 1.9161288581 -3.1051343434 -0.0895112616 0 2.5375426471 -2.348284836 -0.1344962744 0 1.3196068679 -2.9788466587 -0.8553498266 0 -0.005496835 0.1218769313 -1.3290616647 0 -0.8645359761 0.4998295734 -1.6299370132 0 -0.0551530908 0.1329795632 -0.3456400121 0 0.0177018415 -2.5646160948 1.7744841847 0 0.1773785792 -2.9989920672 2.6211305672 0 0.7780902774 -2.8012416842 1.1856820766 0 -0.2188889815 0.1479014905 1.4420755512 0 -0.1442966192 -0.8085591743 1.657619208 0 -1.1741942699 0.3738491374 1.5437729091 0 0.0157723357 -2.4927408777 -2.0408241031 0 0.0085702523 -1.5195512653 -1.8610486918 0 0.0649206995 -2.5931143903 -2.9991191173 0 2.5902542176 0.734183512 1.8602843575 0 2.9813641542 0.0920284591 1.2324505625 0 -2.7946257643 3.9781260814 -0.055654584 0 1.6304975568 0.577761691 1.8053546944 0 -1.4433347442 3.2545076431 0.2599521627 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3473,3.1253,-.1109;.9503,3.2325,.7246;2.7795,2.1965,.8614;3.5845,-.8845,-.1929;4.5347,-.9971,-.3197;2.5432,1.0076,-1.8699;2.6508,1.7708,-1.2686;3.2896,-.2347,-.878;1.6026,.7466,-1.757;.0717,3.1099,1.1354;.0569,2.1671,1.3634;2.7051,2.9196,.1939;3.4257,3.5342,.379;-2.5125,1.0587,-1.9861;-2.5261,1.8334,-1.3897;-2.9773,.3538,-1.4915;-1.9582,-3.0975,-.166;-1.3496,-2.985,-.9244;-1.3798,-2.956,.6099;-2.8755,.8786,1.5217;-2.8064,1.7035,1.0016;-3.2227,.2183,.8862;-3.6339,-.9759,-.4073;-4.5413,-1.2969,-.4737;-3.0592,-1.777,-.3138;1.9161,-3.1051,-.0895;2.5375,-2.3483,-.1345;1.3196,-2.9788,-.8554;-.0055,.1219,-1.3291;-.8645,.4998,-1.6299;-.0552,.133,-.3456;.0177,-2.5646,1.7745;.1774,-2.999,2.6211;.7781,-2.8012,1.1857;-.2189,.1479,1.4421;-.1443,-.8086,1.6576;-1.1742,.3738,1.5438;.0158,-2.4927,-2.0408;.0086,-1.5196,-1.861;.0649,-2.5931,-2.9991;2.5903,.7342,1.8603;2.9814,.092,1.2325;-2.7946,3.9781,-.0557;1.6305,.5778,1.8054;-1.4433,3.2545,.26; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF101/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1467.8733577068 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507016738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.403451 0.000000 5.300209 2.106706 0.000000 7.160461 4.973037 3.354411 0.000000 8.024949 5.641665 3.830752 0.965159 0.000000 5.612138 3.770822 2.988184 2.734352 3.223019 0.000000 5.306209 3.000202 2.175953 3.013250 3.480063 0.977531 0.000000 6.607003 4.479083 3.032538 0.989292 1.563119 1.756144 2.140676 0.000000 4.895895 3.572602 3.216071 3.005818 3.701808 0.982641 1.544686 2.140400 0.000000 2.721243 0.977611 2.870801 5.482644 6.237208 4.422654 3.771490 5.059111 4.036670 0.000000 2.978569 1.530090 2.768620 4.917178 5.735469 4.240314 3.716524 4.608980 3.760821 0.969991 0.000000 5.065776 1.859849 0.986991 3.923596 4.353404 2.818021 1.860556 3.382353 3.121438 2.803139 2.991150 0.000000 5.808122 2.517537 1.562006 4.458441 4.717133 3.495745 2.534740 3.975351 3.956872 3.464284 3.766473 0.964980 0.000000 2.795483 4.905520 6.116213 6.645703 7.527675 5.057311 5.261295 6.046868 4.133287 4.541959 4.364585 5.953058 6.854477 0.000000 1.826620 4.302663 5.774822 6.794030 7.681855 5.158510 5.178642 6.193580 4.285095 3.841137 3.789839 5.572531 6.437744 0.977746 0.000000 3.159764 5.350133 6.486343 6.802806 7.721965 5.572006 5.808024 6.324319 4.604441 4.877810 4.543686 6.458648 7.390006 0.978532 1.550162 0.000000 6.235195 7.022912 7.178251 5.968241 6.825881 6.325937 6.793989 6.020113 5.476095 6.659225 5.840892 7.621146 8.559363 4.570936 5.112056 3.834976 0.000000 6.244451 6.831258 6.861934 5.412284 6.240356 5.655842 6.224047 5.393356 4.830483 6.588646 5.810063 7.249552 8.185498 4.339431 4.981680 3.757510 0.978894 0.000000 6.199807 6.613608 6.626511 5.438750 6.299385 6.103194 6.489710 5.605562 5.310920 6.259176 5.373846 7.168158 8.078894 4.913175 5.315071 4.233505 0.978043 1.534860 0.000000 2.827070 4.562116 5.843943 6.912330 7.862546 6.393914 6.254727 6.708665 5.551656 3.716684 3.206940 6.088704 6.932729 3.531166 3.083890 3.060270 4.415766 4.820713 4.215725 0.000000 1.862838 4.065422 5.609411 6.997807 7.932927 6.111374 5.910992 6.667168 5.288241 3.206174 2.923136 5.701657 6.525219 3.070626 2.411248 2.840138 5.013199 5.273891 4.888688 0.977620 0.000000 3.195477 5.150234 6.319780 6.979867 7.944038 6.439269 6.445965 6.762162 5.527089 4.390442 3.844648 6.550957 7.446658 3.075783 2.876339 2.394109 3.701412 4.128900 3.680835 0.980019 1.546702 0.000000 4.308504 6.325096 7.266750 7.222242 8.169122 6.650620 6.912579 6.978978 5.675413 5.727573 5.161043 7.464599 8.414124 2.808866 3.175606 1.837055 2.714306 3.085804 3.168034 2.781268 3.138283 1.807840 0.000000 4.949869 7.218640 8.220714 8.141144 9.082242 7.579615 7.859297 7.912935 6.600807 6.579396 6.043007 8.410434 9.356248 3.457194 3.833904 2.491348 3.163729 3.638668 3.731175 3.389584 3.766758 2.425656 0.964756 0.000000 4.957908 6.499951 7.159595 6.704484 7.633802 6.446881 6.789850 6.557730 5.493982 5.981988 5.298996 7.452746 8.410856 3.337151 3.804823 2.436016 1.725570 2.180537 2.250189 3.233440 3.729357 2.334093 0.990407 1.566139 0.000000 7.549561 6.462308 5.454952 2.779446 3.369476 4.525181 5.069946 3.278338 4.208867 6.597605 5.776192 6.082815 6.824901 6.367656 6.768494 6.154361 3.875113 3.372918 3.372634 6.436284 6.827605 6.197141 5.952992 6.716843 5.154415 0.000000 7.336388 5.865386 4.658865 1.800600 2.418347 3.778003 4.273825 2.363391 3.617292 6.122440 5.365273 5.280801 5.971293 6.366996 6.685954 6.289428 4.557868 4.017379 4.033495 6.515881 6.801904 6.388211 6.328132 7.164546 5.628666 0.980306 0.000000 7.159700 6.419783 5.644671 3.155140 3.814545 4.291621 4.949911 3.378113 3.843433 6.526307 5.744414 6.149194 6.955519 5.680243 6.183219 5.474970 3.351623 2.670116 3.071524 6.174881 6.511296 5.821256 5.361938 6.109428 4.572911 0.978926 1.549389 0.000000 3.998579 3.847992 4.105887 3.897704 4.783749 2.751900 3.127032 3.344864 1.777489 3.873976 3.381751 4.182612 5.131723 2.755774 3.047317 2.985305 3.940806 3.409245 3.888606 4.115395 3.972270 3.907258 3.901329 4.828886 3.736509 3.955089 3.741087 3.405112 0.000000 3.376282 4.037933 4.729104 4.876046 5.754062 3.453732 3.755440 4.285042 2.482731 3.916128 3.548092 4.682330 5.625777 1.776204 2.143991 2.122361 4.034813 3.588448 4.150262 3.757712 3.484960 3.459876 3.367816 4.252497 3.425295 4.806326 4.682119 4.179911 0.985557 0.000000 3.776658 3.429782 3.708126 3.782324 4.726985 3.136846 3.294890 3.406733 2.262001 3.327377 2.659157 3.959250 4.920339 3.096211 3.175983 3.146576 3.753628 3.425248 3.494178 3.463711 3.442564 3.399668 3.747150 4.710253 3.559952 3.799597 3.594903 3.439946 0.984737 1.561761 0.000000 6.443862 5.964792 5.579336 4.406296 5.219720 5.693869 5.915151 4.813462 5.093855 5.710593 4.749742 6.308533 7.124420 5.802772 5.985429 5.306065 2.820250 3.054573 1.860805 4.504454 5.175894 4.362786 4.540797 5.238898 3.801123 2.714897 3.168691 2.963540 4.104848 4.664682 3.431801 0.000000 7.165562 6.559418 6.071265 4.898799 5.625097 6.466753 6.633123 5.437931 5.935370 6.287799 5.318398 6.878316 7.632909 6.702739 6.837209 6.173125 3.512658 3.860431 2.544006 5.056117 5.799946 4.992154 5.271680 5.894162 4.536790 3.222126 3.686092 3.659373 5.037587 5.603473 4.320306 0.964878 0.000000 6.824469 6.053800 5.393304 3.667464 4.430888 5.192222 5.516677 4.141684 4.682550 5.953361 5.023591 6.117644 6.913643 5.982234 6.247390 5.587944 3.066314 3.002243 2.238774 5.196415 5.759810 5.021313 5.033454 5.771714 4.245258 1.735973 2.245821 2.119102 3.934789 4.639289 3.413048 0.990389 1.568589 0.000000 3.975790 3.375886 3.677510 4.266730 5.197235 4.397426 4.268077 4.223568 3.729653 2.991926 2.039507 4.217865 5.087244 4.224042 4.022815 4.032033 4.017925 4.085815 3.416772 2.756403 3.051116 3.055599 4.042979 4.943767 3.854305 4.181663 4.039114 4.173929 2.779463 3.158793 1.795260 2.743032 3.383805 3.123644 0.000000 4.843173 4.289399 4.267626 4.163442 5.083110 4.792112 4.798766 4.306998 4.138809 3.958949 2.996973 4.915404 5.765345 4.729866 4.683910 4.392520 3.443129 3.585612 2.689922 3.213151 3.718571 3.335568 4.058269 4.910666 3.649792 3.545712 3.574171 3.628798 3.131332 3.610907 2.215285 1.767381 2.414503 2.245953 0.983280 0.000000 3.418296 3.654647 4.406724 5.219668 6.159808 5.086635 4.948868 5.114746 4.329510 3.033931 2.182679 4.832432 5.701171 3.836673 3.544468 3.530520 3.948188 4.171881 3.464410 1.774724 2.173965 2.157054 3.417427 4.266017 3.410273 4.931637 4.899346 4.818237 3.111675 3.191268 2.209107 3.179374 3.789922 3.744442 0.986916 1.572177 0.000000 6.393073 6.426457 6.168449 4.328660 5.061587 4.320815 5.071203 4.143512 3.618288 6.440557 5.771030 6.443623 7.335351 4.359779 5.059654 4.166961 2.788760 1.831090 3.031228 5.693599 5.901678 5.138540 4.276654 4.965186 3.598643 2.791774 3.164535 1.828013 2.709850 3.146307 3.126194 3.815986 4.692145 3.329661 4.377059 4.067010 4.741592 0.000000 5.494362 5.491307 5.375741 3.996694 4.809822 3.579235 4.261277 3.658172 2.772598 5.514912 4.898057 5.585738 6.498857 3.608134 4.229491 3.544272 3.038283 2.206669 3.177462 5.050948 5.148518 4.583476 3.959410 4.761913 3.445484 3.048147 3.172299 2.204493 1.725542 2.212154 2.243074 3.782769 4.723047 3.393738 3.707124 3.593035 4.071450 0.989681 0.000000 6.845522 6.970494 6.724037 4.814762 5.450255 4.514658 5.359555 4.523234 3.880870 7.044032 6.456894 6.896104 7.762137 4.583101 5.375601 4.495874 3.517647 2.541410 3.904308 6.413800 6.535407 5.814448 4.797359 5.410682 4.199640 3.486396 3.792079 2.513717 3.188296 3.507827 3.806174 4.773922 5.636008 4.250234 5.226655 4.991355 5.565622 0.964790 1.565541 0.000000 5.829448 3.197029 1.780946 2.797192 3.395654 3.740458 3.296677 2.987649 3.749684 3.537264 2.952631 2.750695 3.276011 6.398277 6.160158 6.509775 6.283005 6.091749 5.562578 5.478119 5.549885 5.916509 6.841558 7.773790 6.553541 4.358499 3.671994 4.772401 4.157496 4.916517 3.496531 4.184192 4.509707 4.029672 2.899985 3.146251 3.794877 5.679757 5.058926 6.407966 0.000000 6.276945 3.774372 2.146393 1.830035 2.451153 3.264136 3.030295 2.157729 3.356492 4.193175 3.588254 3.024947 3.574132 6.440177 6.343492 6.557025 6.043852 5.733890 5.357035 5.916507 6.012390 6.214971 6.898663 7.837767 6.509411 3.619967 2.832075 4.068246 3.934917 4.811498 3.422351 4.016822 4.398315 3.636979 3.207598 3.280485 4.176722 5.117626 4.583059 5.798432 0.979543 0.000000 0.964585 3.897312 5.923371 8.022340 8.862376 6.372469 5.999684 7.445918 5.716043 3.223121 3.663970 5.606243 6.251250 3.511325 2.540053 3.902614 7.125714 7.164341 7.108175 3.478764 2.508372 3.899524 5.036884 5.572361 5.766987 8.506758 8.274159 8.121939 4.926608 4.278102 4.730111 7.352963 8.042274 7.763056 4.852652 5.733403 4.263189 7.328803 6.429760 7.747399 6.571980 7.079762 0.000000 5.097540 2.945926 2.198040 3.154278 3.928143 3.811184 3.451585 3.257774 3.566439 3.047961 2.279823 3.039091 3.741351 5.636555 5.390934 5.670230 5.502053 5.387574 4.793585 4.524912 4.647549 4.952506 5.918108 6.841015 5.659407 4.151605 3.625948 4.452580 3.564951 4.246469 2.768759 3.532223 3.945911 3.539528 1.933128 2.256902 2.824235 5.179615 4.524587 5.965606 0.973970 1.545638 5.882818 0.000000 0.985569 2.438394 4.394727 6.528105 7.358609 5.047537 4.615171 5.989155 4.431199 1.755783 2.156549 4.162481 4.878489 3.318058 2.431748 3.719482 6.387032 6.351601 6.220643 3.047641 2.194035 3.574426 4.810417 5.554340 5.315663 7.200914 6.884349 6.908868 3.795487 3.390419 3.469543 6.187943 6.878091 6.516426 3.542271 4.488818 3.165253 6.360301 5.422021 6.862293 5.018260 5.524942 1.564998 4.359092 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0929,3.2826,-.3283;1.242,3.1994,.3463;2.9886,2.0335,.5146;3.4923,-1.1972,-.2341;4.4227,-1.4018,-.3892;2.5171,.5903,-2.0591;2.7156,1.4003,-1.5492;3.214,-.6,-.9721;1.566,.4223,-1.8778;.3791,3.1944,.8059;.3021,2.2851,1.1349;2.9366,2.6868,-.2234;3.712,3.2547,-.1374;-2.5181,1.0528,-1.9599;-2.4394,1.8839,-1.4508;-3.0105,.4449,-1.3721;-2.1985,-2.9226,.2734;-1.6234,-2.9413,-.5185;-1.5711,-2.75,1.0035;-2.7104,1.2706,1.5593;-2.6039,2.0281,.9505;-3.1412,.5791,1.0146;-3.7123,-.7047,-.1229;-4.6443,-.9537,-.1145;-3.1983,-1.5371,.0317;1.6619,-3.2472,.1815;2.3378,-2.5539,.0278;1.038,-3.1519,-.5668;-.0618,-.0173,-1.3151;-.9029,.3979,-1.6174;-.059,.1004,-.3375;-.0881,-2.3579,2.0569;.0808,-2.7134,2.9379;.6195,-2.7176,1.4646;-.1274,.3154,1.4436;-.1172,-.6162,1.7579;-1.0553,.63,1.5617;-.2837,-2.6844,-1.74;-.2048,-1.7006,-1.6665;-.2927,-2.888,-2.6831;2.7372,.7044,1.6731;3.0432,-.0302,1.1021;-2.4682,4.171,-.3462;1.7665,.6242,1.6773;-1.1635,3.3735,-.0133; 0.3078740 0.2796170 0.1991414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.05D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24189687278 -1147.26963828865 -0.027741415875 -1147.26974740891 -0.000109120259 -1147.26976601027 -0.000018601361 -1147.26977593665 -0.000009926380 -1147.26977602170 -0.000000085043 -1147.26977604510 -0.000000023402 -1147.26977604552 -0.000000000424 -1147.26977605 8 1.143214779025e+03 -5.647567947240e+03 1.889246453520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4090.900S Thu Jul 18 20:18:39 2024 -19.12862 -19.12836 -19.12821 -19.12802 -19.12672 -19.12671 -19.12205 -19.11803 -19.11762 -19.11758 -19.11583 -19.11373 -19.11316 -19.11311 -19.11284 -1.02895 -1.02348 -1.02236 -1.01734 -1.01610 -1.01545 -1.01182 -1.00636 -1.00409 -1.00122 -1.00040 -0.99376 -0.99148 -0.99015 -0.98778 -0.54789 -0.54262 -0.54015 -0.53898 -0.53789 -0.53552 -0.53423 -0.52928 -0.52741 -0.52536 -0.52223 -0.52083 -0.51942 -0.51822 -0.51184 -0.44732 -0.43964 -0.43633 -0.43004 -0.41593 -0.41391 -0.40101 -0.39812 -0.39727 -0.39146 -0.38964 -0.38351 -0.37839 -0.37345 -0.36177 -0.33180 -0.33010 -0.32862 -0.32844 -0.32683 -0.32569 -0.32400 -0.32282 -0.31983 -0.31830 -0.31735 -0.31697 -0.31636 -0.31521 -0.31294 -0.00161 0.02683 0.02859 0.04246 0.05543 0.05802 0.07421 0.07491 0.08187 0.09343 0.09846 0.10630 0.10902 0.11341 0.11621 0.12171 0.12565 0.12821 0.13498 0.14176 0.14734 0.15042 0.15372 0.15590 0.16025 0.16388 0.16730 0.17294 0.17733 0.18322 0.18639 0.19051 0.19474 0.19677 0.20211 0.20434 0.20815 0.21595 0.21710 0.22028 0.22322 0.22641 0.23065 0.23433 0.23643 0.24292 0.24623 0.24847 0.25387 0.25529 0.25720 0.26178 0.26573 0.26689 0.26722 0.27019 0.27386 0.27978 0.28172 0.28327 0.28708 0.29006 0.29325 0.29487 0.29640 0.29739 0.30147 0.30363 0.30805 0.31684 0.32915 0.33724 0.34762 0.36181 0.36490 0.37495 0.38483 0.39689 0.41730 0.42495 0.44256 0.45146 0.45843 0.46282 0.46587 0.47365 0.47558 0.48204 0.49058 0.49368 0.50094 0.50834 0.51005 0.51580 0.52333 0.52615 0.52841 0.53664 0.53952 0.54368 0.55039 0.55370 0.55722 0.56386 0.56836 0.57684 0.58077 0.58438 0.58896 0.59333 0.59805 0.60280 0.60902 0.61225 0.61664 0.62524 0.63478 0.63973 0.64836 0.65356 0.65815 0.66245 0.66538 0.66835 0.68039 0.68784 0.69906 0.70403 0.71306 0.71566 0.71773 0.72489 0.73222 0.74249 0.74800 0.75412 0.76403 0.76732 0.77438 0.77788 0.78314 0.78762 0.80117 0.81334 0.81974 0.82648 0.83548 0.83850 0.84614 0.85008 0.85381 0.85699 0.85950 0.86649 0.86873 0.87238 0.87819 0.88638 0.88765 0.89456 0.89846 0.90164 0.90615 0.90843 0.91352 0.91974 0.92519 0.92804 0.93094 0.93400 0.93739 0.94901 0.94992 0.95653 0.96215 0.96336 0.96628 0.97300 0.97573 0.98085 0.98587 0.98953 0.99968 1.00314 1.00620 1.01584 1.01913 1.02211 1.02297 1.02848 1.03185 1.04097 1.04256 1.04713 1.05237 1.05374 1.05778 1.06135 1.06594 1.07111 1.07563 1.08070 1.08449 1.08790 1.09030 1.09346 1.09855 1.10494 1.10689 1.11389 1.11724 1.13165 1.13419 1.14260 1.14768 1.14955 1.15281 1.15737 1.16053 1.16457 1.17489 1.18129 1.18496 1.18582 1.20334 1.21053 1.22019 1.22220 1.23110 1.23591 1.24446 1.24760 1.25084 1.25328 1.26426 1.26757 1.27397 1.28396 1.28675 1.29368 1.29725 1.30588 1.31352 1.31735 1.32625 1.33196 1.33683 1.34475 1.35266 1.35870 1.36599 1.38236 1.38591 1.39300 1.39999 1.41062 1.41743 1.41867 1.42388 1.43711 1.44005 1.45243 1.45787 1.45996 1.46504 1.47028 1.47607 1.48676 1.49570 1.50118 1.50497 1.51032 1.51533 1.52885 1.54230 1.54312 1.55080 1.56036 1.56188 1.56381 1.56871 1.57706 1.58961 1.59257 1.60154 1.60703 1.61192 1.62533 1.63976 1.65018 1.66206 1.66795 1.67357 1.68432 1.69328 1.71478 1.72667 1.72972 1.75218 1.77430 1.78229 1.80023 1.80521 1.80943 1.82464 1.85401 1.86307 1.86942 1.88430 1.90024 1.91102 1.94599 1.95766 1.97193 1.99326 2.01480 2.03102 2.04700 2.05899 2.07397 2.11306 2.12324 2.14173 2.14597 2.16885 2.18157 2.19294 2.19823 2.23062 2.23520 2.24132 2.24911 2.26712 2.27498 2.28040 2.28906 2.30364 2.31908 2.33044 2.33947 2.35235 2.35963 2.38421 2.38978 2.41139 2.70605 2.71380 2.72584 2.74145 2.74883 2.75424 2.76576 2.77494 2.77764 2.78386 2.79722 2.80229 2.80754 2.82611 2.83428 2.84633 2.87270 2.87724 2.89624 2.89734 2.91119 2.92098 2.94548 2.97608 3.00592 3.02753 3.03130 3.08122 3.10596 3.11487 3.14203 3.14576 3.15604 3.15968 3.17200 3.18326 3.18612 3.19790 3.21083 3.21793 3.22906 3.23243 3.26036 3.26314 3.27016 3.27342 3.28449 3.29723 3.29994 3.30433 3.31716 3.32482 3.32888 3.33616 3.34479 3.34603 3.35633 3.36150 3.36978 3.37831 3.38540 3.39578 3.39967 3.40924 3.41506 3.41852 3.42129 3.43345 3.44469 3.44995 3.45301 3.46185 3.46287 3.46830 3.47803 3.48213 3.48765 3.48847 3.49654 3.50171 3.50817 3.51827 3.52074 3.52229 3.53169 3.53600 3.54127 3.54830 3.55671 3.56045 3.56358 3.57139 3.57806 3.58203 3.60079 3.60817 3.61563 3.62055 3.63304 3.63700 3.64394 3.65576 3.68288 3.70522 3.73474 3.82603 3.83060 3.83631 3.84002 3.84412 3.87565 3.90143 3.91602 3.94934 3.95708 3.95993 3.97472 3.99998 4.01500 4.02065 4.03114 4.04258 4.04995 4.06701 4.07659 4.09599 4.09837 4.11609 4.13450 4.14616 4.15318 4.16409 4.17247 4.17969 4.18440 4.18749 4.19534 4.19911 4.21600 4.21928 4.23104 4.23412 4.24794 4.24894 4.25934 4.26466 4.28525 4.29378 4.31471 4.32427 4.32930 4.35064 4.36123 4.36542 4.38419 4.38844 4.39207 4.39734 4.40890 4.41576 4.42687 4.43145 4.44538 4.45547 4.47989 4.63914 4.64354 4.64812 4.65102 4.65623 4.66973 4.69471 4.74457 4.75276 4.75582 4.76545 4.78722 4.78958 4.81337 4.81949 4.83910 4.85595 4.86538 4.86942 4.87995 4.88472 4.89032 4.89557 4.91260 4.92103 4.92769 4.93955 4.94320 4.94917 4.99850 5.03248 5.03570 5.04509 5.06104 5.06257 5.08133 5.10969 5.12106 5.12819 5.15264 5.16587 5.16710 5.17538 5.18050 5.19497 5.20253 5.20497 5.21178 5.22408 5.23631 5.24570 5.25179 5.25461 5.26622 5.27124 5.27201 5.28400 5.28745 5.29170 5.29547 5.30237 5.30805 5.31176 5.32250 5.32571 5.33055 5.33363 5.34204 5.34919 5.35113 5.35959 5.36316 5.37460 5.37548 5.38144 5.38664 5.39684 5.40064 5.40592 5.40912 5.41052 5.42109 5.42287 5.42853 5.43553 5.44287 5.44662 5.45444 5.46142 5.46835 5.47818 5.47885 5.48404 5.49200 5.49614 5.50352 5.51798 5.52459 5.53277 5.54673 5.55876 5.56419 5.56908 5.57065 5.57366 5.57453 5.58142 5.58712 5.58792 5.59348 5.60014 5.60136 5.60882 5.61248 5.61676 5.62010 5.62630 5.63578 5.64145 5.64943 5.65022 5.66185 5.67571 5.69261 5.70151 5.71129 5.72556 5.73283 5.73450 5.74250 5.74949 5.76284 5.77702 5.78105 5.80806 5.81148 5.82196 5.85112 5.86266 5.86676 5.89190 5.89800 5.91104 5.92373 5.94484 5.96342 5.97410 5.98115 6.01908 6.02854 6.94360 6.95437 6.96007 6.96190 6.96803 6.97124 6.98154 6.99424 7.00020 7.01132 7.01488 7.01847 7.02447 7.03016 7.03242 7.04915 7.05165 7.05843 7.06287 7.06792 7.07525 7.09482 7.10554 7.10795 7.11936 7.14080 7.15194 7.15387 7.16605 7.22370 14.35570 14.36377 14.36688 14.37396 14.37961 14.38193 14.38355 14.38818 14.39200 14.39492 14.39848 14.40333 14.40363 14.40808 14.41091 14.41314 14.41383 14.41781 14.42135 14.42614 14.42861 14.43529 14.43655 14.44511 14.44767 14.45722 14.45759 14.46176 14.46553 14.46918 14.47324 14.47721 14.48220 14.49081 14.50504 14.50798 14.51053 14.51114 14.51690 14.51873 14.52318 14.54188 14.55172 14.55594 14.55779 14.66344 14.66754 14.67119 14.67946 14.68552 14.68700 14.69098 14.69474 14.70392 14.70624 14.70889 14.71531 14.71950 14.72787 14.74019 15.05400 15.05504 15.05831 15.06199 15.06604 15.07102 15.07733 15.08189 15.08281 15.08544 15.08859 15.08973 15.09122 15.10298 15.16436 50.02112 50.02631 50.02917 50.03421 50.04331 50.04733 50.05830 50.06117 50.06544 50.07482 50.07727 50.10700 50.11652 50.12514 50.17020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.755930 0.410260 0.461831 -0.749278 0.301716 -0.857921 0.391583 0.454303 0.456409 -0.824018 0.417296 -0.758507 0.298624 -0.851804 0.407979 0.416089 -0.785725 0.378335 0.388304 -0.817892 0.391256 0.425428 -0.774754 0.305393 0.469933 -0.855866 0.434739 0.402554 -0.939650 0.494026 0.483530 -0.776977 0.314742 0.470160 -0.951830 0.483039 0.459202 -0.786907 0.491255 0.319771 -0.801409 0.408813 0.303420 0.390278 0.458204 -0.00000 1.6880 0.6893 -0.2134 1.8357 -81.8345 -100.9173 -114.3385 2.1053 0.4887 -1.8458 17.1956 -1.8872 -15.3084 2.1053 0.4887 -1.8458 48.7043 130.9394 20.5026 1.1386 28.7066 -15.3347 -1.4743 -82.7090 -25.4400 -0.7412 -2183.5116 -2752.7561 -1134.3332 112.0290 -32.6809 -66.5672 -54.3242 11.1993 -13.3720 -818.7529 -941.2556 -562.2570 6.7238 24.8279 19.3214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.269776 RMSD=6.457e-09 Dipole=0.6420391,0.3301499,-0.0203944 Quadrupole=12.3359887,-0.8994777,-11.436511,2.6055764,1.8039432,-0.0841637 PG=C01 [X(H30O15)] 0 -2.3472858956 3.125331781 -0.11090182 0 0.9502818811 3.2325159446 0.7245825843 0 2.7795045207 2.1964507696 0.8614221201 0 3.5845317453 -0.8845340057 -0.1928718676 0 4.5346754837 -0.9971469446 -0.3196675325 0 2.54323399 1.0075666141 -1.8698732302 0 2.650786837 1.7707638291 -1.2685999388 0 3.2895781503 -0.2346983305 -0.878010785 0 1.602631914 0.746598185 -1.7569766534 0 0.0717159638 3.1098507211 1.1354339963 0 0.0569254761 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