Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF20 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:-1.3178,-.3438,-1.0858;-2.6303,-.2704,.0905;.1721,2.6301,2.1857;3.8939,-2.597,-.8949;3.8109,-3.5511,-.8048;-1.0566,3.4577,-.5874;-.2883,3.3055,-.0136;3.2611,-2.3646,-1.6071;-1.8021,3.1189,-.0563;-3.1815,-.2082,.8992;-2.5777,-.5572,1.5864;.845,2.6862,1.4651;1.6124,3.1224,1.8477;-.8821,1.8116,-2.7144;-.947,2.457,-1.9687;-1.5177,2.104,-3.3746;1.0406,.3129,.1998;1.0436,1.1308,.7426;1.5878,-.3668,.6602;2.4375,-1.7232,1.3017;2.9893,-2.016,.5466;1.6617,-2.3167,1.2771;-2.9387,2.4122,1.212;-3.0856,1.4346,1.1038;-3.81,2.8005,1.3397;-1.1539,-1.118,2.5732;-.5756,-.3705,2.3897;-.7812,-1.8427,2.033;2.0112,-1.9157,-2.7546;2.2115,-2.1112,-3.6754;1.9203,-.9305,-2.6987;-.3676,-2.8595,-1.6139;.4835,-2.6343,-2.0356;-.8141,-1.9912,-1.54;1.8027,.7275,-2.3716;1.6182,.6345,-1.41;.9723,1.0844,-2.7218;.0569,-3.1056,1.0284;-.0886,-3.0701,.0489;-.0341,-4.0297,1.2796;-1.1518,2.5171,3.2628;-1.1334,1.6213,3.6143;-1.2887,.3619,-1.7666;-1.8685,2.503,2.5904;-.5333,-.152,-.5281; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372120/Gau-142185.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372120/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF20/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/ CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 4 4 4 6 6 6 8 9 10 10 11 12 12 14 14 14 17 17 17 17 19 20 20 22 23 23 23 26 26 28 29 29 29 31 32 32 32 35 35 38 38 41 41 2 34 43 45 10 12 41 5 8 21 7 9 15 29 23 11 24 26 13 18 15 16 43 18 19 36 45 20 21 22 38 24 25 44 27 28 38 30 31 33 35 33 34 39 36 37 39 40 42 44 1.764 1.7816 0.981 0.9815 0.9806 0.9875 1.7104 0.962 0.9807 1.7983 0.9709 0.976 1.7092 1.7552 1.8438 0.9792 1.6583 1.8208 0.962 1.7265 0.9883 0.9619 1.7791 0.9816 0.9866 1.7403 1.7953 1.7244 0.98 0.9771 1.8054 0.9945 0.9624 1.7474 0.9627 0.9777 1.8184 0.9624 0.991 1.835 1.694 0.9762 0.9791 1.6992 0.9836 0.9693 0.9909 0.962 0.9625 0.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 34 34 43 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 18 18 18 19 19 36 19 19 21 9 9 9 24 24 25 11 11 27 8 8 8 30 30 31 33 33 34 31 31 36 22 22 22 28 28 39 3 3 42 1 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 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 38 38 38 41 41 41 43 34 43 45 43 45 45 8 21 21 9 15 15 11 24 24 13 18 18 16 43 43 19 36 45 36 45 45 21 22 22 24 25 44 25 44 44 27 28 28 30 31 33 31 33 33 34 39 39 36 37 37 28 39 40 39 40 40 42 44 44 14 114.7615 117.059 101.9857 118.6816 95.7156 103.2961 104.3213 101.6516 100.4259 103.2016 109.5776 106.5888 102.096 97.5888 103.3431 106.2051 109.4223 118.8905 106.0227 96.6106 117.5342 108.3166 110.8879 116.2766 112.0123 119.8052 87.9225 103.0485 94.4282 104.2557 113.143 119.6543 98.3459 106.0973 103.1376 115.3918 97.3118 103.1138 103.9559 115.1716 106.4247 103.6813 105.9651 117.9446 106.9088 103.0356 107.9441 96.367 96.2722 110.4896 103.1367 91.7247 104.545 117.893 116.976 118.6352 106.1815 106.0624 97.7353 104.508 164.2994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 1 12 4 6 10 6 12 17 4 20 10 26 29 29 1 17 32 23 1 1 12 4 6 10 6 12 17 4 20 10 26 29 29 1 17 32 23 1 2 3 8 9 11 15 18 19 21 22 24 28 31 33 34 36 39 44 45 2 3 8 9 11 15 18 19 21 22 24 28 31 33 34 36 39 44 45 10 41 29 23 26 14 17 20 20 38 23 38 35 32 32 35 38 41 17 10 41 29 23 26 14 17 20 20 38 23 38 35 32 32 35 38 41 17 3 1 3 1 3 2 10 26 1 3 14 1 1 3 19 4 2 4 6 3 1 3 1 3 2 10 26 1 3 14 1 1 3 19 4 2 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.5861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8133 175.2567 179.234 172.771 175.6068 174.8982 178.9591 176.6974 169.9836 176.7427 179.5529 177.7318 171.2602 165.7294 180.9256 175.5314 171.574 176.8678 187.9301 184.917 183.2761 167.9906 191.9223 182.2668 170.085 171.4916 177.4155 171.4893 184.1054 174.6849 172.0049 175.619 177.3638 169.7825 182.6562 176.1382 190.5578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 34 34 43 43 45 45 2 2 2 34 34 34 43 43 43 2 2 43 43 45 45 2 34 45 5 5 8 8 5 5 5 21 21 21 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 2 2 24 24 3 3 3 13 13 13 13 13 18 18 15 16 18 18 36 36 45 45 18 18 19 19 45 45 19 19 19 21 21 21 9 9 24 24 25 25 11 11 11 27 27 27 8 8 30 30 31 31 8 8 30 30 33 33 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 43 43 43 20 20 20 20 29 29 29 29 29 29 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 17 17 17 17 17 17 41 41 41 41 43 43 20 20 20 20 20 20 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 11 24 11 24 11 24 18 19 36 18 19 36 18 19 36 33 39 33 39 33 39 14 14 14 19 22 19 22 30 31 33 30 31 33 16 43 16 43 24 25 44 24 25 44 9 25 44 9 25 44 27 28 27 28 19 36 45 19 36 45 42 44 42 44 1 1 21 22 21 22 21 22 31 37 31 37 31 37 28 39 40 28 39 40 3 42 3 42 3 42 22 39 40 22 39 40 34 39 34 39 34 39 36 37 36 37 36 37 22 28 40 22 28 40 66.8142 170.6849 -142.5155 -38.6448 -32.9166 70.9541 -49.7695 87.4847 -160.2435 -168.1713 -30.9171 81.3547 71.9249 -150.821 -38.5492 -163.1635 -55.1198 46.4253 154.4689 -59.5768 48.4668 102.8093 -112.5481 -8.3114 -139.7324 -42.4824 -33.0191 64.2308 -75.9531 166.2016 54.4977 -179.9063 62.2484 -49.4556 -166.7756 72.6694 83.139 -37.4159 -89.377 141.0435 16.9372 23.737 -105.8425 130.0512 -3.538 130.4057 -107.1881 100.322 -125.7343 -3.3281 63.1114 -41.9221 -35.4744 -140.5079 -79.976 154.5505 60.1509 45.166 -80.3074 -174.707 -100.2482 153.0002 31.5081 -75.2435 -51.7007 -163.6494 -131.3064 123.67 -6.2116 -111.2351 91.189 -13.8345 169.2902 -79.3966 45.5569 156.87 -74.4915 36.8217 -55.2822 62.2683 -179.6382 -157.7617 -40.2111 77.8823 -19.1933 -126.3826 96.0597 -11.1295 -147.5437 105.2671 131.144 24.7936 -106.2779 30.489 -75.8614 153.0671 119.4337 20.5191 -109.5393 151.5461 8.1293 -90.7853 -56.1643 -161.8868 -179.4218 74.8556 51.9916 -53.731 15.9378 114.102 -110.5579 -89.3388 8.8255 144.1656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1453.6267560208 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= 1.15D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00147 0.00175 0.00273 0.00297 0.00304 0.00349 0.00400 0.00421 0.00441 0.00471 0.00505 0.00553 0.00598 0.00619 0.00684 0.00830 0.00862 0.00939 0.00999 0.01155 0.01249 0.01382 0.01507 0.01568 0.01734 0.01920 0.02084 0.02512 0.02625 0.02809 0.02975 0.03006 0.03219 0.03385 0.03463 0.03555 0.03687 0.03792 0.03833 0.03979 0.04094 0.04145 0.04307 0.04404 0.04460 0.04555 0.04670 0.04796 0.04857 0.04971 0.05070 0.05292 0.05405 0.05468 0.05579 0.05712 0.05750 0.05845 0.05862 0.05882 0.05973 0.06153 0.06191 0.06226 0.06328 0.06368 0.06510 0.06574 0.06708 0.06784 0.06816 0.06924 0.07038 0.07146 0.07224 0.07359 0.07406 0.07474 0.07589 0.07973 0.08032 0.08121 0.08249 0.08510 0.08853 0.09224 0.09334 0.09415 0.09793 0.10177 0.10372 0.10903 0.11380 0.11786 0.12310 0.13757 0.15540 0.33765 0.43477 0.43862 0.45555 0.45912 0.46900 0.47658 0.47864 0.48534 0.48821 0.49397 0.49608 0.49971 0.50124 0.50274 0.50647 0.51231 0.51322 0.51787 0.51882 0.53831 0.54466 0.54919 0.54965 0.55004 0.55077 0.55100 0.56204 0.58017 0.61307 0.70886 -6.42258781e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 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1.94419 1.77201 1.73194 1.75467 1.86232 1.76134 2.15399 1.86002 1.68317 2.21279 1.89171 1.82166 2.15123 1.82458 2.19920 1.36989 1.84487 1.67774 1.83246 1.92290 2.16130 1.67996 1.85784 1.67327 2.10739 1.69685 1.86283 1.78532 2.03139 1.87180 1.78662 1.85285 2.07835 1.82497 1.79823 1.94244 1.77952 1.70151 2.00848 1.79974 1.52704 1.74358 2.11578 1.93263 2.22770 1.85331 1.80469 1.71378 1.81818 2.78835 2.90390 2.92936 3.01134 3.11875 2.98910 3.05398 2.89477 3.01703 3.08093 2.97677 3.07312 2.84362 3.10034 2.98896 2.91523 3.17116 3.07579 2.95211 3.15324 3.33474 3.18701 3.15575 2.97487 3.42860 3.21989 3.03747 2.99156 3.17056 3.01945 3.30824 2.88245 2.96069 3.03575 3.13979 3.01739 3.22135 3.13223 3.22973 1.15212 2.91032 -2.38697 -0.62877 -0.49843 1.25977 -1.09244 1.74992 -2.81322 -3.05732 -0.21496 1.50508 1.04579 -2.39503 -0.67499 -2.86474 -0.89406 0.71553 2.68622 -1.12251 0.84817 1.66053 -2.03367 -0.23857 -2.59693 -0.84838 -0.67314 1.07541 -1.11546 3.09491 1.19806 -3.08130 1.12907 -0.76778 -2.67217 1.32148 1.60920 -0.68033 -1.61111 2.40034 0.08785 0.47351 -1.79823 2.17246 -0.20806 2.21900 -1.89752 1.58610 -2.27003 -0.10337 0.56040 -1.24292 -1.17630 -2.97962 -1.52629 2.73880 1.27339 0.55886 -1.45923 -2.92463 -2.04061 2.40029 0.24367 -1.59862 -0.78774 -2.81720 -2.09405 2.33379 -0.09787 -1.95322 1.39634 -0.45901 2.82648 -1.41892 0.82089 2.85867 -1.34346 0.69433 -0.83996 1.08508 3.11164 -2.68950 -0.76446 1.26210 -0.02289 -1.84358 1.90673 0.08605 -2.40304 2.05945 2.47786 0.76216 -1.57359 0.78874 -0.92696 3.02047 2.14798 0.30472 -1.81944 2.62048 0.21086 -1.63240 -1.01406 -2.88290 3.08074 1.21190 0.83165 -1.03719 0.34258 1.91007 -1.87781 -1.54681 0.02068 2.51599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.000903 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.088776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 4 4 4 6 6 6 8 9 10 10 11 12 12 14 14 14 17 17 17 17 19 20 20 22 23 23 23 26 26 28 29 29 29 31 32 32 32 35 35 38 38 41 41 2 34 43 45 10 12 41 5 8 21 7 9 15 29 23 11 24 26 13 18 15 16 43 18 19 36 45 20 21 22 38 24 25 44 27 28 38 30 31 33 35 33 34 39 36 37 39 40 42 44 1.8103 1.8168 0.9784 0.9788 0.9815 0.9869 1.7711 0.965 0.9834 1.8026 0.9765 0.9794 1.7466 1.7752 1.8299 0.9809 1.7313 1.8512 0.9647 1.7719 0.9885 0.9645 1.8406 0.9821 0.988 1.811 1.8485 1.7527 0.9818 0.9788 1.8411 0.9905 0.965 1.8286 0.9772 0.9771 1.8949 0.9652 0.9894 1.8431 1.7464 0.979 0.98 1.7547 0.9818 0.9762 0.9889 0.9648 0.97 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 34 34 43 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 18 18 18 19 19 36 19 19 21 9 9 9 24 24 25 11 11 27 8 8 8 30 30 31 33 33 34 31 31 36 22 22 22 28 28 39 3 3 42 1 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 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 38 38 38 41 41 41 43 34 43 45 43 45 45 8 21 21 9 15 15 11 24 24 13 18 18 16 43 43 19 36 45 36 45 45 21 22 22 24 25 44 25 44 44 27 28 28 30 31 33 31 33 33 34 39 39 36 37 37 28 39 40 39 40 40 42 44 44 14 111.4956 117.9487 99.6769 123.6363 92.9549 103.426 105.198 109.0879 100.8596 103.6438 113.1275 111.3943 101.5262 99.234 100.5254 106.7061 100.9219 123.4166 106.5728 96.4449 126.7904 108.3811 104.3718 123.2634 104.5335 126.0093 78.4821 105.7034 96.1197 104.9916 110.1729 123.8435 96.2471 106.4462 95.8694 120.7417 97.222 106.7301 102.2907 116.3809 107.2478 102.362 106.1624 119.0835 104.5718 103.0298 111.2886 101.9536 97.4843 115.0782 103.116 87.4935 99.9144 121.2486 110.734 127.6015 106.1938 103.3964 98.192 104.1759 159.7571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 12 4 6 10 6 12 17 4 20 10 26 29 29 1 17 32 23 1 1 12 4 6 10 6 12 17 4 20 10 26 29 29 1 17 32 23 2 3 8 9 11 15 18 19 21 22 24 28 31 33 34 36 39 44 45 2 3 8 9 11 15 18 19 21 22 24 28 31 33 34 36 39 44 10 41 29 23 26 14 17 20 20 38 23 38 35 32 32 35 38 41 17 10 41 29 23 26 14 17 20 20 38 23 38 35 32 32 35 38 41 3 1 3 1 3 2 10 26 1 3 14 1 1 3 19 4 2 4 6 3 1 3 1 3 2 10 26 1 3 14 1 1 3 19 4 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.3955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.837 172.5358 178.6949 171.2644 174.9756 165.8504 172.8545 176.5241 170.5671 176.0741 162.9335 177.6336 171.2459 167.0393 181.6963 176.2298 169.1518 180.6674 191.0602 182.5984 180.8125 170.4508 196.454 184.4847 174.0356 171.408 181.6586 172.9932 189.5366 165.1459 169.6333 173.9291 179.8965 172.9012 184.5752 179.4664 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 34 34 43 43 45 45 2 2 2 34 34 34 43 43 43 2 2 43 43 45 45 2 34 45 5 5 8 8 5 5 5 21 21 21 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 2 2 24 24 3 3 3 13 13 13 13 13 18 18 15 16 18 18 36 36 45 45 18 18 19 19 45 45 19 19 19 21 21 21 9 9 24 24 25 25 11 11 11 27 27 27 8 8 30 30 31 31 8 8 30 30 33 33 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 43 43 43 20 20 20 20 29 29 29 29 29 29 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 17 17 17 17 17 17 41 41 41 41 43 43 20 20 20 20 20 20 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 11 24 11 24 11 24 18 19 36 18 19 36 18 19 36 33 39 33 39 33 39 14 14 14 19 22 19 22 30 31 33 30 31 33 16 43 16 43 24 25 44 24 25 44 9 25 44 9 25 44 27 28 27 28 19 36 45 19 36 45 42 44 42 44 1 1 21 22 21 22 21 22 31 37 31 37 31 37 28 39 40 28 39 40 3 42 3 42 3 42 22 39 40 22 39 40 34 39 34 39 34 39 36 37 36 37 36 37 22 28 40 22 28 66.0137 166.7425 -136.7596 -36.0308 -28.5552 72.1736 -62.6011 100.2767 -161.1871 -175.1792 -12.3014 86.2347 59.9096 -137.2126 -38.6765 -164.1329 -51.2266 40.998 153.9043 -64.3183 48.588 95.1309 -116.5248 -13.6702 -148.776 -48.5998 -38.5552 61.621 -63.9401 177.2977 68.6082 -176.5554 64.6823 -44.0072 -153.0904 75.7184 92.217 -38.9742 -92.306 137.5241 5.0327 27.1358 -103.0342 124.4744 -11.9118 127.1564 -108.7047 90.8818 -130.05 -5.911 32.1087 -71.2122 -67.3967 -170.7176 -87.4672 156.9142 72.959 32.0126 -83.606 -167.5612 -116.9151 137.5282 13.97 -91.5866 -45.1297 -161.4197 -119.9793 133.7205 -5.6135 -111.9138 79.9908 -26.3094 161.9397 -81.3017 47.0407 163.7993 -76.9727 39.7859 -48.1293 62.1699 178.3131 -154.0981 -43.7989 72.3442 -1.3138 -105.6278 109.2438 4.9298 -137.6914 117.9946 141.9721 43.6556 -90.1471 45.193 -53.1235 173.0737 123.0685 17.4685 -104.2594 150.1406 12.0768 -93.5232 -58.1094 -165.1815 176.5135 69.4413 47.6404 -59.4317 19.6356 109.4508 -107.6205 -88.6122 1.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0494915602 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:-1.3178,-.3438,-1.0858;-2.6303,-.2704,.0905;.1721,2.6301,2.1857;3.894,-2.597,-.8949;3.8109,-3.5512,-.8048;-1.0566,3.4577,-.5874;-.2883,3.3055,-.0136;3.2611,-2.3646,-1.6071;-1.8021,3.1189,-.0563;-3.1815,-.2082,.8992;-2.5776,-.5572,1.5864;.845,2.6863,1.4651;1.6124,3.1224,1.8477;-.8821,1.8117,-2.7144;-.947,2.457,-1.9687;-1.5177,2.104,-3.3746;1.0406,.3129,.1998;1.0436,1.1308,.7426;1.5878,-.3667,.6602;2.4375,-1.7232,1.3017;2.9893,-2.016,.5466;1.6617,-2.3167,1.2771;-2.9387,2.4123,1.212;-3.0856,1.4346,1.1039;-3.81,2.8005,1.3397;-1.1539,-1.118,2.5732;-.5756,-.3705,2.3897;-.7812,-1.8427,2.033;2.0112,-1.9157,-2.7546;2.2115,-2.1112,-3.6754;1.9203,-.9305,-2.6988;-.3676,-2.8595,-1.6139;.4835,-2.6342,-2.0356;-.8141,-1.9912,-1.54;1.8027,.7275,-2.3716;1.6182,.6345,-1.41;.9723,1.0844,-2.7218;.0569,-3.1056,1.0283;-.0886,-3.0701,.0489;-.0341,-4.0297,1.2797;-1.1518,2.5171,3.2628;-1.1334,1.6213,3.6143;-1.2887,.3619,-1.7666;-1.8685,2.503,2.5904;-.5333,-.152,-.5281; 0.000000 1.764018 0.000000 4.665535 4.544942 0.000000 5.681203 6.996446 7.117944 0.000000 6.055606 7.283866 7.771242 0.961985 0.000000 3.842940 4.103034 3.144006 7.826992 8.536044 0.000000 3.940398 4.275811 2.346335 7.287477 8.027651 0.970869 0.000000 5.032125 6.478953 6.991095 0.980700 1.534247 7.319978 6.876629 0.000000 3.644842 3.492117 3.027020 8.112928 8.749617 0.976027 1.525790 7.623014 0.000000 2.726145 0.980618 4.578023 7.680300 7.935538 4.490476 4.642189 7.241478 3.726348 0.000000 2.962004 1.524063 4.251998 7.224889 7.449509 4.812351 4.766711 6.896119 4.100474 0.979155 0.000000 4.512899 4.765399 0.987547 6.540523 7.270094 2.902379 1.963279 6.386530 3.083613 4.991105 4.716920 0.000000 5.404295 5.709585 1.559172 6.740874 7.510395 3.628391 2.666570 6.690458 3.909398 5.913918 5.582512 0.962027 0.000000 2.736437 3.906212 5.078655 6.749670 7.377770 2.695207 3.142987 5.986161 3.101756 4.735498 5.194540 4.606106 5.362225 0.000000 2.959993 3.809532 4.306015 7.080341 7.751841 1.709217 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0.3684550 0.2217890 0.1986107 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= 520 520 520 520 520 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= 1.13D-04 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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 -4.02087400e-02 3.71895606e-01 -7.34602681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.001724252 -0.001378504 -0.000344659 0.001727996 -0.000126145 -0.002593182 -0.000441189 0.000555290 0.000943178 0.002105173 0.001782311 0.001906767 0.000821693 -0.003515164 0.000507054 -0.000219169 0.001626430 -0.002424149 0.003409922 -0.000882123 0.002788619 -0.002145670 0.000847538 -0.002335157 -0.002443788 -0.000981821 0.002608073 -0.003198241 -0.000844418 0.000762649 0.000849160 -0.001080944 0.001601941 -0.001196969 0.000510755 -0.002700793 0.002425138 0.001378477 0.000796499 0.002667126 -0.002094650 -0.000762423 -0.000162106 0.001223507 0.000809960 -0.001645461 0.000930656 -0.002382816 -0.000960073 -0.000838496 -0.000964099 0.000082315 0.000722643 0.000517905 -0.000269517 0.000384613 0.000305720 0.001587030 0.000925402 0.002199678 0.001518228 -0.000439798 -0.001078176 -0.002524913 -0.001299568 0.000106968 0.001710773 0.001776262 -0.000711433 -0.000759904 -0.000331998 -0.000162637 -0.002438050 0.001382224 0.000318573 -0.002730798 -0.000390035 0.002005825 0.002741527 0.003369470 -0.000115651 0.001755526 -0.002597035 -0.001754531 -0.000454395 -0.001412714 0.001590837 0.000673525 -0.000921987 -0.002661690 -0.000093280 0.000821176 -0.000317104 -0.000832728 -0.002959953 -0.000228499 0.002622367 0.000558271 -0.001595959 -0.001504568 0.002788471 0.000272303 0.002752529 0.000583419 -0.001542559 -0.001062360 -0.000422926 0.002794449 -0.003639912 0.001669700 -0.001227907 0.000334835 0.002075507 0.001697374 -0.000440757 -0.000449982 -0.000775823 -0.000435281 -0.002757438 0.000972324 0.001017586 0.001768022 0.001173022 0.000007649 -0.003116626 0.001942095 0.000137556 0.000457554 -0.000658488 -0.001804308 0.000226646 -0.001989910 0.002180037 0.000477982 0.000705829 0.003639912 0.001639299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22720904732 -1147.22720945758 -0.000000410258 -1147.22720945799 -0.000000000408 -1147.22720946233 -0.000000004341 -1147.22720946245 -0.000000000120 -1147.22720946 5 1.143309308204e+03 -5.631765465364e+03 1.881134928928e+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) PT87351.300S Thu Jul 18 16:31:48 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 -0.840567 0.387872 0.423825 -0.729603 0.306396 -0.679850 0.345536 0.414351 0.358548 -0.786185 0.384730 -0.795132 0.347889 -0.806665 0.418444 0.348878 -0.919597 0.463072 0.441539 -0.806705 0.420290 0.393875 -0.795608 0.450436 0.340376 -0.694650 0.303652 0.406618 -0.754117 0.341343 0.414295 -0.745968 0.374474 0.368040 -0.745451 0.405243 0.362679 -0.784216 0.426807 0.338849 -0.700403 0.313471 0.446603 0.408230 0.428355 -0.00000 -19.12987 -19.12940 -19.12768 -19.12647 -19.12637 -19.12249 -19.12183 -19.12136 -19.12097 -19.11967 -19.11544 -19.11457 -19.11337 -19.11305 -19.11180 -1.03041 -1.02452 -1.02019 -1.01957 -1.01876 -1.01293 -1.01122 -1.00887 -1.00715 -1.00465 -0.99860 -0.99511 -0.99424 -0.99201 -0.98854 -0.54731 -0.54362 -0.54098 -0.54007 -0.53743 -0.53363 -0.53178 -0.53052 -0.53014 -0.52339 -0.52214 -0.52003 -0.51885 -0.51749 -0.51253 -0.44662 -0.43991 -0.43167 -0.42826 -0.42038 -0.41199 -0.40712 -0.39945 -0.39829 -0.39233 -0.38907 -0.38449 -0.38097 -0.37652 -0.36221 -0.33039 -0.32949 -0.32796 -0.32673 -0.32588 -0.32447 -0.32255 -0.32242 -0.32032 -0.31792 -0.31729 -0.31666 -0.31603 -0.31517 -0.31223 -0.00089 0.02341 0.03556 0.04334 0.05255 0.06259 0.07082 0.07636 0.08216 0.09186 0.09984 0.10484 0.11149 0.11502 0.11898 0.12050 0.12568 0.12951 0.13702 0.14063 0.14452 0.15057 0.15271 0.15862 0.16489 0.16712 0.16994 0.17569 0.18142 0.18504 0.18762 0.18932 0.19717 0.19946 0.20456 0.20544 0.20667 0.21381 0.22028 0.22291 0.22376 0.23329 0.23756 0.23871 0.24260 0.24606 0.24980 0.25089 0.25277 0.25781 0.26125 0.26332 0.26557 0.26952 0.27255 0.27365 0.27443 0.28086 0.28313 0.28359 0.28603 0.28833 0.29356 0.29383 0.29712 0.29978 0.30187 0.30918 0.31955 0.32392 0.33536 0.34470 0.35922 0.36905 0.37475 0.38746 0.39662 0.42464 0.43223 0.45011 0.45967 0.46240 0.46670 0.46740 0.47497 0.48109 0.48980 0.50994 0.51268 0.52527 0.53328 0.53741 0.54003 0.54636 0.55508 0.56439 0.57068 0.57786 0.58125 0.58554 0.58698 0.59833 0.59979 0.60785 0.60943 0.62178 0.62657 0.63717 0.64436 0.65524 0.65870 0.66874 0.67764 0.68614 0.69283 0.70024 0.70909 0.72309 0.73817 0.75432 0.92834 0.95320 0.95537 0.96075 0.97597 0.97738 0.98263 0.99456 0.99798 1.00089 1.00667 1.01030 1.01302 1.02270 1.02572 1.03380 1.03956 1.04410 1.04901 1.05214 1.05981 1.06056 1.06766 1.07359 1.08171 1.08458 1.08980 1.09442 1.09725 1.09838 1.10615 1.11481 1.11697 1.12211 1.12722 1.13400 1.14309 1.14695 1.15205 1.16694 1.17128 1.17824 1.18931 1.21086 1.23210 1.24776 1.26164 1.26864 1.27216 1.28272 1.28723 1.29144 1.29477 1.30348 1.31457 1.31872 1.32299 1.32915 1.33437 1.34064 1.34635 1.35498 1.36757 1.37298 1.37403 1.37995 1.40057 1.40296 1.40792 1.41121 1.42150 1.42568 1.43451 1.44757 1.45540 1.45788 1.46536 1.47842 1.49129 1.49994 1.50994 1.51425 1.53819 1.54235 1.55011 1.55783 1.56845 1.58133 1.58614 1.59838 1.60003 1.60589 1.62721 1.63375 1.63791 1.64514 1.64767 1.65628 1.66459 1.68644 1.68798 1.71028 1.71816 1.72734 1.73280 1.74097 1.75272 1.76275 1.77060 1.77510 1.78148 1.79182 1.79946 1.82139 1.83462 1.84076 1.85448 1.86067 1.88261 1.89797 2.02536 2.04143 2.04359 2.05213 2.05976 2.06198 2.13475 2.16950 2.19096 2.21020 2.22471 2.26133 2.27096 2.29243 2.31733 2.32528 2.33146 2.33880 2.34433 2.35135 2.37083 2.37821 2.39225 2.40709 2.41347 2.42329 2.44508 2.45686 2.48247 2.52006 2.53212 2.54279 2.54947 2.57534 2.57954 2.61142 2.64239 2.65633 2.66958 2.67871 2.69595 2.70611 2.71808 2.72482 2.73652 2.74295 2.74999 2.76854 2.78196 2.79597 2.80065 2.80705 2.82551 2.83190 2.84825 2.84874 2.89492 2.90015 2.91031 2.94892 3.07289 3.07636 3.08249 3.08379 3.09054 3.09162 3.09883 3.09952 3.10829 3.10860 3.11369 3.11749 3.12229 3.12684 3.12903 3.13357 3.13787 3.14158 3.14891 3.15399 3.15650 3.16313 3.16600 3.16988 3.17202 3.17691 3.18857 3.19779 3.19949 3.22340 3.29576 3.31113 3.31331 3.31591 3.31805 3.32278 3.32776 3.33943 3.35341 3.35600 3.37089 3.38310 3.39131 3.40551 3.41513 3.67610 3.69389 3.69552 3.70467 3.70809 3.71777 3.72631 3.73061 3.74003 3.74476 3.74765 3.75443 3.76788 3.78100 3.85415 3.90685 3.91304 3.91870 3.92546 3.93052 3.93924 3.94328 3.94883 3.95477 3.95744 3.96381 3.96673 3.99966 4.02559 4.04015 5.00489 5.00728 5.01867 5.03047 5.03086 5.03469 5.03747 5.04376 5.05268 5.05528 5.06015 5.06422 5.08188 5.15577 5.19407 5.38105 5.39378 5.41627 5.43319 5.43798 5.44181 5.45442 5.45580 5.46408 5.47314 5.48291 5.50006 5.51036 5.54214 5.59296 5.64743 5.65755 5.66454 5.67079 5.67217 5.67483 5.67836 5.70010 5.71178 5.72635 5.73389 5.75494 5.76538 5.78163 5.80529 49.88052 49.89633 49.91233 49.91431 49.91781 49.92193 49.92708 49.93243 49.93896 49.94120 49.95178 49.95851 49.96905 49.98208 49.99804 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 -0.770057 0.374347 0.403515 -0.742809 0.316913 -0.708992 0.360361 0.412591 0.371405 -0.748865 0.376519 -0.786004 0.359679 -0.794295 0.406462 0.356214 -0.871544 0.452199 0.434419 -0.813135 0.428822 0.392418 -0.774718 0.412131 0.349345 -0.810311 0.364949 0.430254 -0.736420 0.337529 0.404958 -0.717132 0.364141 0.352764 -0.775050 0.405037 0.390006 -0.763503 0.391880 0.348984 -0.700491 0.352950 0.410433 0.371544 0.380557 -0.00000 5.45506902e-01 1.07215914e+00 -8.67143520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3865 2.7252 -2.2041 3.7692 -82.5597 -100.6997 -116.3599 -8.8257 -9.0812 -6.1499 17.3134 -0.8266 -16.4868 -8.8257 -9.0812 -6.1499 80.6423 39.4618 71.3567 58.3110 7.7654 -83.1195 -53.4253 28.2826 -79.4737 9.0635 -2950.7195 -1700.5160 -1354.6985 -46.4183 77.0969 -158.4989 -68.3790 -165.1663 -22.3697 -950.3454 -1043.6430 -571.9451 -36.3912 -43.1661 -63.2480 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2272095 6.238E-9 9.841E-6 -10.9955966,10.8035175,0.192079,-11.9908375,0.4329858,2.2155302 C01 [X(H30O15)] -0.2296066 -0.268821 -1.4401587 -0.000008441 -0.000010569 0.000012932 -0.000011128 0.000010552 0.000014035 -0.000002418 0.000003002 0.000013847 -0.000002295 -0.000007567 0.000001656 0.000006452 0.000007253 -0.000006146 -0.000010155 -0.000013594 0.000003014 0.000004644 0.000007286 -0.000007648 -0.000004294 -0.000001480 0.000002838 0.000007237 0.000008782 -0.000013172 0.000023744 -0.000013558 0.000008223 -0.000005480 -0.000010993 -0.000002622 -0.000001420 -0.000004064 -0.000015694 -0.000000660 0.000007370 -0.000003905 -0.000005084 -0.000007710 -0.000005141 -0.000009435 -0.000007312 -0.000000242 -0.000005526 -0.000004483 0.000002425 0.000001801 0.000005893 0.000001107 0.000005661 -0.000005189 -0.000011138 -0.000010472 0.000004389 -0.000000254 -0.000001113 -0.000005860 0.000004148 -0.000004415 0.000011570 0.000001242 0.000014231 -0.000001016 -0.000007681 -0.000002285 -0.000018758 -0.000003033 -0.000007141 0.000028233 -0.000003013 -0.000000746 -0.000002323 -0.000001840 0.000005835 0.000004035 -0.000012048 -0.000003200 -0.000012419 0.000015296 0.000001547 0.000018460 0.000003686 0.000004337 -0.000008520 0.000015674 -0.000004896 0.000001434 -0.000002269 -0.000003213 -0.000003769 -0.000006441 -0.000008445 0.000003748 0.000013293 0.000010716 0.000004707 -0.000010912 0.000006207 -0.000012804 -0.000001062 -0.000007057 -0.000007493 -0.000005007 -0.000000695 0.000002285 -0.000004844 -0.000000654 0.000001464 0.000001090 -0.000014650 0.000040226 0.000013546 0.000005245 -0.000017200 0.000009944 0.000016511 -0.000011196 -0.000007337 0.000004449 -0.000020315 -0.000008479 -0.000000757 0.000034202 -0.000004405 -0.000001463 0.000007163 -0.000011386 0.000006517 -0.000007132 0.000009266 0.000012399 0.000003272 0.000008460 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:-1.3728,-.3071,-1.1962;-2.7146,-.2047,.0147;.2157,2.5848,2.2245;3.9325,-2.5491,-.897;4.0656,-3.5045,-.8707;-1.0412,3.4274,-.4972;-.2816,3.2779,.098;3.2675,-2.4009,-1.6062;-1.812,3.1437,.0363;-3.2107,-.1577,.8603;-2.5215,-.4209,1.5068;.863,2.7784,1.5051;1.5865,3.2728,1.9087;-.842,1.9231,-2.7675;-.932,2.5253,-1.9888;-1.3097,2.3458,-3.4975;.9163,.3081,.3405;1.0605,1.1695,.7894;1.56,-.3458,.7068;2.4518,-1.7282,1.3116;2.9956,-2.0441,.5578;1.6874,-2.3387,1.3457;-3.0432,2.5221,1.239;-3.2155,1.5591,1.0846;-3.9034,2.933,1.3885;-.8924,-.7729,2.3124;-.33,-.3155,1.6572;-.6904,-1.7132,2.1394;1.963,-1.9886,-2.7374;2.1191,-2.1975,-3.6667;1.8353,-1.0084,-2.6933;-.3619,-2.8862,-1.4369;.478,-2.688,-1.8991;-.8242,-2.0221,-1.4385;1.6654,.6886,-2.3175;1.4718,.5888,-1.3601;.8562,1.1102,-2.6643;.0662,-3.206,1.2508;-.098,-3.154,.277;-.0178,-4.1373,1.4885;-1.1396,2.0594,3.2363;-1.0856,1.0916,3.1995;-1.3299,.3792,-1.8923;-1.8689,2.2829,2.6201;-.6127,-.0922,-.6181; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF20 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:-1.3728,-.3071,-1.1962;-2.7146,-.2047,.0147;.2157,2.5848,2.2245;3.9325,-2.5491,-.897;4.0656,-3.5045,-.8707;-1.0412,3.4274,-.4972;-.2816,3.2779,.098;3.2675,-2.4009,-1.6062;-1.812,3.1437,.0363;-3.2107,-.1577,.8603;-2.5215,-.4209,1.5068;.863,2.7784,1.5051;1.5865,3.2728,1.9087;-.842,1.9231,-2.7675;-.932,2.5253,-1.9888;-1.3097,2.3458,-3.4975;.9163,.3081,.3405;1.0605,1.1695,.7894;1.56,-.3458,.7068;2.4518,-1.7282,1.3116;2.9956,-2.0441,.5578;1.6874,-2.3387,1.3457;-3.0432,2.5221,1.239;-3.2155,1.5591,1.0846;-3.9034,2.933,1.3885;-.8924,-.7729,2.3124;-.33,-.3155,1.6572;-.6904,-1.7132,2.1394;1.963,-1.9886,-2.7374;2.1191,-2.1975,-3.6667;1.8353,-1.0084,-2.6933;-.3619,-2.8862,-1.4369;.478,-2.688,-1.8991;-.8242,-2.0221,-1.4385;1.6654,.6886,-2.3175;1.4718,.5888,-1.3601;.8562,1.1102,-2.6643;.0662,-3.206,1.2508;-.098,-3.154,.277;-.0178,-4.1373,1.4885;-1.1396,2.0594,3.2363;-1.0856,1.0916,3.1995;-1.3299,.3792,-1.8923;-1.8689,2.2829,2.6201;-.6127,-.0922,-.6181; Optimization 15-agua/ CONF20 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/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 4 4 4 6 6 6 8 9 10 10 11 12 12 14 14 14 17 17 17 17 19 20 20 22 23 23 23 26 26 28 29 29 29 31 32 32 32 35 35 38 38 41 41 2 34 43 45 10 12 41 5 8 21 7 9 15 29 23 11 24 26 13 18 15 16 43 18 19 36 45 20 21 22 38 24 25 44 27 28 38 30 31 33 35 33 34 39 36 37 39 40 42 44 1.8103 1.8168 0.9784 0.9788 0.9815 0.9869 1.7711 0.965 0.9834 1.8026 0.9765 0.9794 1.7466 1.7752 1.8299 0.9809 1.7313 1.8512 0.9647 1.7719 0.9885 0.9645 1.8406 0.9821 0.988 1.811 1.8485 1.7527 0.9818 0.9788 1.8411 0.9905 0.965 1.8286 0.9772 0.9771 1.8949 0.9652 0.9894 1.8431 1.7464 0.979 0.98 1.7547 0.9818 0.9762 0.9889 0.9648 0.97 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 34 34 43 5 5 8 7 7 9 2 2 11 3 3 13 15 15 16 18 18 18 19 19 36 19 19 21 9 9 9 24 24 25 11 11 27 8 8 8 30 30 31 33 33 34 31 31 36 22 22 22 28 28 39 3 3 42 1 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 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 38 38 38 41 41 41 43 34 43 45 43 45 45 8 21 21 9 15 15 11 24 24 13 18 18 16 43 43 19 36 45 36 45 45 21 22 22 24 25 44 25 44 44 27 28 28 30 31 33 31 33 33 34 39 39 36 37 37 28 39 40 39 40 40 42 44 44 14 111.4956 117.9487 99.6769 123.6363 92.9549 103.426 105.198 109.0879 100.8596 103.6438 113.1275 111.3943 101.5262 99.234 100.5254 106.7061 100.9219 123.4166 106.5728 96.4449 126.7904 108.3811 104.3718 123.2634 104.5335 126.0093 78.4821 105.7034 96.1197 104.9916 110.1729 123.8435 96.2471 106.4462 95.8694 120.7417 97.222 106.7301 102.2907 116.3809 107.2478 102.362 106.1624 119.0835 104.5718 103.0298 111.2886 101.9536 97.4843 115.0782 103.116 87.4935 99.9144 121.2486 110.734 127.6015 106.1938 103.3964 98.192 104.1759 159.7571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 1 12 4 6 10 6 12 17 4 20 10 26 29 29 1 17 32 23 1 1 12 4 6 10 6 12 17 4 20 10 26 29 29 1 17 32 23 1 2 3 8 9 11 15 18 19 21 22 24 28 31 33 34 36 39 44 45 2 3 8 9 11 15 18 19 21 22 24 28 31 33 34 36 39 44 45 10 41 29 23 26 14 17 20 20 38 23 38 35 32 32 35 38 41 17 10 41 29 23 26 14 17 20 20 38 23 38 35 32 32 35 38 41 17 3 1 3 1 3 2 10 26 1 3 14 1 1 3 19 4 2 4 6 3 1 3 1 3 2 10 26 1 3 14 1 1 3 19 4 2 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.3955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.837 172.5358 178.6949 171.2644 174.9756 165.8504 172.8545 176.5241 170.5671 176.0741 162.9335 177.6336 171.2459 167.0393 181.6963 176.2298 169.1518 180.6674 191.0602 182.5984 180.8125 170.4508 196.454 184.4847 174.0356 171.408 181.6586 172.9932 189.5366 165.1459 169.6333 173.9291 179.8965 172.9012 184.5752 179.4664 185.0529 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 34 34 43 43 45 45 2 2 2 34 34 34 43 43 43 2 2 43 43 45 45 2 34 45 5 5 8 8 5 5 5 21 21 21 7 7 9 9 7 7 7 15 15 15 2 2 2 11 11 11 2 2 24 24 3 3 3 13 13 13 13 13 18 18 15 16 18 18 36 36 45 45 18 18 19 19 45 45 19 19 19 21 21 21 9 9 24 24 25 25 11 11 11 27 27 27 8 8 30 30 31 31 8 8 30 30 33 33 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 43 43 43 20 20 20 20 29 29 29 29 29 29 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 17 17 17 17 17 17 41 41 41 41 43 43 20 20 20 20 20 20 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 38 38 38 38 38 38 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 11 24 11 24 11 24 18 19 36 18 19 36 18 19 36 33 39 33 39 33 39 14 14 14 19 22 19 22 30 31 33 30 31 33 16 43 16 43 24 25 44 24 25 44 9 25 44 9 25 44 27 28 27 28 19 36 45 19 36 45 42 44 42 44 1 1 21 22 21 22 21 22 31 37 31 37 31 37 28 39 40 28 39 40 3 42 3 42 3 42 22 39 40 22 39 40 34 39 34 39 34 39 36 37 36 37 36 37 22 28 40 22 28 40 66.0137 166.7425 -136.7596 -36.0308 -28.5552 72.1736 -62.6011 100.2767 -161.1871 -175.1792 -12.3014 86.2347 59.9096 -137.2126 -38.6765 -164.1329 -51.2266 40.998 153.9043 -64.3183 48.588 95.1309 -116.5248 -13.6702 -148.776 -48.5998 -38.5552 61.621 -63.9401 177.2977 68.6082 -176.5554 64.6823 -44.0072 -153.0904 75.7184 92.217 -38.9742 -92.306 137.5241 5.0327 27.1358 -103.0342 124.4744 -11.9118 127.1564 -108.7047 90.8818 -130.05 -5.911 32.1087 -71.2122 -67.3967 -170.7176 -87.4672 156.9142 72.959 32.0126 -83.606 -167.5612 -116.9151 137.5282 13.97 -91.5866 -45.1297 -161.4197 -119.9793 133.7205 -5.6135 -111.9138 79.9908 -26.3094 161.9397 -81.3017 47.0407 163.7993 -76.9727 39.7859 -48.1293 62.1699 178.3131 -154.0981 -43.7989 72.3442 -1.3138 -105.6278 109.2438 4.9298 -137.6914 117.9946 141.9721 43.6556 -90.1471 45.193 -53.1235 173.0737 123.0685 17.4685 -104.2594 150.1406 12.0768 -93.5232 -58.1094 -165.1815 176.5135 69.4413 47.6404 -59.4317 19.6356 109.4508 -107.6205 -88.6122 1.203 144.1317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00047 0.00054 0.00078 0.00083 0.00105 0.00126 0.00144 0.00150 0.00158 0.00171 0.00190 0.00224 0.00250 0.00252 0.00280 0.00315 0.00338 0.00345 0.00403 0.00429 0.00442 0.00457 0.00481 0.00504 0.00542 0.00563 0.00575 0.00602 0.00642 0.00665 0.00686 0.00698 0.00729 0.00789 0.00812 0.00844 0.00855 0.00890 0.00930 0.00942 0.00981 0.01010 0.01012 0.01057 0.01086 0.01103 0.01135 0.01142 0.01179 0.01186 0.01204 0.01231 0.01238 0.01277 0.01300 0.01306 0.01365 0.01386 0.01433 0.01439 0.01482 0.01502 0.01539 0.01581 0.01640 0.01644 0.01710 0.01781 0.01837 0.01863 0.01910 0.01980 0.02014 0.02100 0.02292 0.02592 0.02661 0.02939 0.03493 0.03598 0.03958 0.04048 0.04211 0.04315 0.04436 0.04660 0.04717 0.04922 0.05362 0.05778 0.06043 0.06352 0.06729 0.07488 0.07765 0.08338 0.09785 0.12159 0.23023 0.37981 0.38441 0.40598 0.40877 0.42121 0.42613 0.43153 0.43421 0.44169 0.44277 0.44651 0.45159 0.45605 0.45678 0.45897 0.46332 0.46443 0.46491 0.46765 0.47168 0.47485 0.47649 0.49986 0.50295 0.52706 0.52719 0.52772 0.52791 0.52874 0.52934 Angle between quadratic step and forces= 73.51 degrees. 1 2 3 0.00104417 0.00000246 0.00000000 0.00000303 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.42094 3.43329 1.84899 1.84969 1.85473 1.86494 3.34692 1.82362 1.85833 3.40633 1.84538 1.85077 3.30056 3.35471 3.45808 1.85360 3.27175 3.49824 1.82311 3.34847 1.86797 1.82268 3.47831 1.85582 1.86700 3.42221 3.49311 3.31217 1.85530 1.84974 3.47914 1.87170 1.82353 3.45548 1.84661 1.84650 3.58091 1.82391 1.86970 3.48299 3.30025 1.84995 1.85202 3.31587 1.85532 1.84466 1.86878 1.82316 1.83310 1.85301 1.94597 2.05859 1.73969 2.15786 1.62237 1.80512 1.83605 1.90394 1.76033 1.80892 1.97445 1.94420 1.77197 1.73196 1.75450 1.86237 1.76142 2.15403 1.86005 1.68328 2.21291 1.89161 1.82163 2.15135 1.82445 2.19928 1.36977 1.84487 1.67761 1.83245 1.92288 2.16148 1.67983 1.85784 1.67324 2.10734 1.69684 1.86279 1.78531 2.03123 1.87183 1.78655 1.85288 2.07840 1.82512 1.79821 1.94235 1.77943 1.70142 2.00849 1.79971 1.52705 1.74383 2.11619 1.93267 2.22707 1.85343 1.80461 1.71377 1.81821 2.78829 2.90415 2.92931 3.01132 3.11881 2.98913 3.05390 2.89464 3.01688 3.08093 2.97696 3.07307 2.84373 3.10029 2.98880 2.91539 3.17120 3.07579 2.95226 3.15324 3.33463 3.18694 3.15577 2.97493 3.42877 3.21987 3.03749 2.99163 3.17054 3.01930 3.30804 2.88234 2.96066 3.03564 3.13979 3.01770 3.22145 3.13228 3.22978 1.15216 2.91020 -2.38690 -0.62886 -0.49838 1.25967 -1.09260 1.75016 -2.81325 -3.05745 -0.21470 1.50508 1.04562 -2.39481 -0.67503 -2.86466 -0.89407 0.71555 2.68614 -1.12257 0.84802 1.66035 -2.03374 -0.23859 -2.59663 -0.84823 -0.67292 1.07549 -1.11597 3.09443 1.19744 -3.08147 1.12892 -0.76807 -2.67193 1.32154 1.60949 -0.68023 -1.61104 2.40025 0.08784 0.47361 -1.79829 2.17249 -0.20790 2.21930 -1.89725 1.58619 -2.26980 -0.10317 0.56040 -1.24289 -1.17629 -2.97958 -1.52659 2.73867 1.27337 0.55872 -1.45920 -2.92450 -2.04055 2.40032 0.24382 -1.59849 -0.78766 -2.81731 -2.09403 2.33386 -0.09797 -1.95326 1.39610 -0.45919 2.82638 -1.41898 0.82102 2.85884 -1.34343 0.69440 -0.84001 1.08507 3.11215 -2.68952 -0.76444 1.26265 -0.02293 -1.84355 1.90666 0.08604 -2.40317 2.05939 2.47788 0.76193 -1.57336 0.78877 -0.92718 3.02071 2.14795 0.30488 -1.81967 2.62045 0.21078 -1.63229 -1.01420 -2.88296 3.08074 1.21198 0.83148 -1.03728 0.34271 1.91028 -1.87833 -1.54658 0.02100 2.51557 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00008 0.00005 0.00004 -0.00004 0.00003 -0.00014 -0.00001 -0.00001 0.00026 0.00002 -0.00005 -0.00034 -0.00016 0.00046 -0.00003 0.00079 -0.00009 0.00000 0.00012 0.00002 -0.00000 -0.00063 -0.00004 -0.00003 0.00028 -0.00040 0.00017 -0.00004 0.00006 -0.00063 -0.00011 0.00000 0.00069 -0.00004 -0.00012 0.00133 0.00001 0.00001 -0.00086 -0.00015 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00003 -0.00006 -0.00005 0.00134 -0.00018 0.00018 -0.00122 0.00002 0.00002 0.00003 0.00153 -0.00019 0.00005 0.00061 -0.00022 0.00001 -0.00058 0.00064 -0.00000 0.00026 0.00075 -0.00001 -0.00032 0.00007 -0.00001 -0.00021 0.00005 0.00030 -0.00010 0.00009 -0.00021 -0.00051 0.00007 0.00014 -0.00016 0.00011 -0.00006 -0.00035 0.00029 0.00045 -0.00012 0.00005 0.00038 0.00012 0.00092 -0.00008 -0.00065 -0.00076 0.00010 0.00024 -0.00050 0.00008 0.00034 0.00004 0.00019 -0.00089 -0.00518 0.00106 0.00394 -0.00032 0.00001 0.00014 -0.00002 0.00035 0.00018 -0.00027 -0.00014 -0.00035 -0.00021 0.00023 -0.00041 0.00004 0.00000 -0.00012 -0.00004 -0.00107 -0.00010 0.00032 0.00012 -0.00007 -0.00026 -0.00026 0.00015 0.00040 0.00002 -0.00009 -0.00005 -0.00001 0.00011 -0.00011 -0.00003 0.00036 0.00141 0.00034 -0.00047 -0.00014 0.00071 -0.00052 0.00004 -0.00038 -0.00010 -0.00001 -0.00016 0.00046 -0.00051 0.00011 -0.00037 0.00025 0.00024 -0.00001 0.00044 -0.00114 -0.00139 -0.00093 0.00015 -0.00009 0.00036 0.00030 0.00048 0.00046 0.00064 0.00057 0.00074 0.00022 0.00052 0.00007 -0.00171 -0.00230 -0.00123 -0.00182 0.00274 0.00254 0.00301 0.00109 0.00089 0.00136 -0.00066 -0.00061 -0.00098 -0.00094 -0.00004 0.00011 -0.00037 0.00054 0.00068 0.00020 -0.00037 -0.00042 -0.00033 -0.00037 -0.00042 -0.00033 -0.00048 -0.00065 0.00010 -0.00008 0.00022 -0.00014 -0.00012 0.00095 0.00059 0.00060 -0.00152 -0.00151 -0.00042 -0.00041 0.00021 0.00048 0.00119 0.00129 0.00111 0.00121 0.00132 0.00143 -0.00088 -0.00049 -0.00089 -0.00050 -0.00078 -0.00039 -0.00074 0.00035 -0.00310 -0.00053 0.00057 -0.00288 0.00038 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1.60851 -0.68117 -1.61108 2.40035 0.08746 0.47415 -1.79760 2.17269 -0.20827 2.21887 -1.89758 1.58581 -2.27023 -0.10349 0.55992 -1.24354 -1.17620 -2.97966 -1.52637 2.73853 1.27325 0.55967 -1.45861 -2.92389 -2.04207 2.39881 0.24340 -1.59890 -0.78745 -2.81683 -2.09284 2.33516 -0.09687 -1.95205 1.39743 -0.45776 2.82551 -1.41947 0.82013 2.85834 -1.34420 0.69401 -0.84075 1.08542 3.10905 -2.69005 -0.76387 1.25976 -0.02255 -1.84317 1.90716 0.08653 -2.40286 2.05970 2.47786 0.76289 -1.57869 0.78849 -0.92648 3.01512 2.14715 0.30438 -1.81979 2.62063 0.20983 -1.63293 -1.01407 -2.88299 3.08036 1.21144 0.83240 -1.03651 0.34210 1.90980 -1.87246 -1.54716 0.02054 2.52146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.007094 0.001045 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.892514e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1460.1299616511 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) -0.0504006538 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.810282 0.000000 4.752655 4.609895 0.000000 5.767288 7.107076 7.065063 0.000000 6.317067 7.592326 7.841018 0.965020 0.000000 3.813788 4.031621 3.114087 7.785617 8.618035 0.000000 3.964588 4.249075 2.291238 7.259652 8.114059 0.976534 0.000000 5.107307 6.575425 6.988954 0.983384 1.547860 7.332431 6.910134 0.000000 3.690514 3.467938 3.035223 8.141134 8.920075 0.979383 1.537534 7.696907 0.000000 2.762091 0.981478 4.595970 7.735070 8.193988 4.404784 4.578648 7.285780 3.678919 0.000000 2.939104 1.519921 4.128265 7.208414 7.651846 4.584407 4.547909 6.864686 3.920765 0.980882 0.000000 4.670777 4.890718 0.986883 6.601027 7.441465 2.838458 1.881447 6.502853 3.073609 5.062760 4.657359 0.000000 5.586895 5.846299 1.565904 6.875312 7.733215 3.566135 2.601651 6.882695 3.882372 5.990040 5.539081 0.964747 0.000000 2.779349 3.971753 5.145566 6.804032 7.559219 2.730721 3.218792 6.077347 3.208101 4.806383 5.156041 4.679117 5.439323 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6.880869 6.267018 2.210015 7.092158 6.493703 5.828740 5.357376 5.663903 6.443896 6.541400 7.365616 3.146972 3.758379 2.228775 0.981782 0.000000 4.466899 5.069776 5.213330 3.180377 3.453640 6.639976 6.081115 3.348853 6.634530 5.383605 4.628012 5.185466 5.640539 6.440464 6.452738 7.374531 2.934321 3.606902 2.096656 0.978838 1.555379 0.000000 4.089577 3.007008 3.405229 8.884756 9.555373 2.800304 3.082104 8.494472 1.829939 2.711604 3.000876 3.923639 4.737719 4.610432 3.856902 5.046852 4.624556 4.344178 5.449500 6.947252 7.601386 6.783539 0.000000 3.475607 2.122777 3.758309 8.479178 9.081657 3.274157 3.540547 8.059207 2.362155 1.731337 2.140116 4.277606 5.164808 4.539226 3.948859 5.024596 4.380640 4.303835 5.155205 6.555523 7.199846 6.268830 0.990461 0.000000 4.856216 3.625684 4.217490 9.832468 10.490474 3.462980 3.860262 9.425545 2.499345 3.211123 3.629383 4.770353 5.524944 5.259704 4.516814 5.562860 5.587293 5.301809 6.408091 7.881645 8.547386 7.684325 0.964971 1.566322 0.000000 3.571763 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7.823061 3.329069 3.648913 7.188443 7.065220 2.367632 7.595720 7.284319 7.173322 7.285975 7.829011 5.153339 5.867686 5.694498 4.876717 5.684582 4.782187 5.011464 4.317175 5.032976 8.543436 8.071223 9.388740 6.844555 6.154990 6.468344 0.965172 0.000000 3.608975 5.355379 6.302297 3.161989 3.811362 5.724834 5.535823 2.274193 6.163884 6.229995 6.080033 5.736883 6.290393 3.970827 4.543248 4.667816 3.432392 4.180027 3.474978 4.115498 3.603921 4.254981 7.192116 6.809847 8.070192 5.705421 4.908636 5.498253 0.989400 1.562724 0.000000 2.780597 3.851375 6.608480 4.341252 4.506153 6.419214 6.352877 3.665601 6.374411 4.564819 4.405317 6.499512 7.274808 5.013065 5.469344 5.702454 3.872484 4.840303 3.839649 4.100258 3.995105 3.498919 6.603008 5.853314 7.374866 4.336406 4.022822 3.778126 2.811064 3.406103 3.151465 0.000000 3.096499 4.474635 6.698954 3.599543 3.820361 6.455360 6.337024 2.819489 6.557353 5.255782 5.073151 6.451247 7.159577 4.874328 5.401324 5.575798 3.766203 4.737919 3.667101 3.889216 3.576238 3.480494 7.027929 6.370386 7.848631 4.825162 4.350756 4.315742 1.843117 2.461310 2.300780 0.978954 0.000000 1.816819 2.998049 5.976879 4.816337 5.141056 5.534449 5.544865 4.112667 5.462250 3.802046 3.757539 5.878479 6.712042 4.163089 4.581799 4.853167 3.409369 4.324607 3.618980 4.287413 4.310116 3.763051 5.722105 4.990853 6.482768 3.953997 3.569333 3.593761 3.075209 3.695797 3.110417 0.980045 1.533445 0.000000 3.388100 5.041927 5.130968 4.199948 5.043417 4.259161 4.041052 3.552124 4.864183 5.881355 5.778064 4.429829 4.954288 2.830855 3.198098 3.604187 2.787600 3.201532 3.198033 4.430526 4.183775 4.752241 6.179072 6.012870 7.055717 5.487596 4.559319 5.584132 2.726185 3.218070 1.746417 4.202889 3.603623 3.783978 0.000000 2.986837 4.477215 4.290857 4.014429 4.870581 3.888139 3.525902 3.496227 4.388735 5.235751 5.018497 3.657130 4.231109 3.019073 3.150105 3.923288 1.810955 2.264259 2.270159 3.669770 3.596190 3.992291 5.556804 5.374806 6.476337 4.575051 3.628812 4.713976 2.963303 3.674646 2.112004 3.929887 3.466350 3.477742 0.981793 0.000000 3.022019 4.653663 5.146423 5.096752 5.900234 3.696803 3.691113 4.388830 4.306743 5.529014 5.581347 4.490829 5.111073 1.885589 2.378333 2.629086 3.110636 3.460294 3.738986 5.139127 4.990853 5.354084 5.695156 5.552885 6.511689 5.601015 4.702657 5.782726 3.291295 3.679776 2.334093 4.354471 3.892905 3.760000 0.976152 1.533541 0.000000 4.057379 4.274208 5.874079 4.471346 4.537068 6.948712 6.594844 4.365699 6.732180 4.492534 3.810338 6.042598 6.687281 6.578776 6.658774 7.433870 3.728300 4.510773 3.272366 2.806896 3.226772 1.841082 6.517662 5.788183 7.311939 2.822381 2.945771 1.894934 4.581072 5.423419 4.849194 2.740336 3.218721 3.070370 5.518892 4.815988 5.880682 0.000000 3.449680 3.951444 6.068403 4.241331 4.333066 6.693586 6.437052 3.929417 6.531243 4.359694 3.854281 6.133929 6.841337 5.966582 6.171188 6.779593 3.608132 4.505272 3.289329 3.099131 3.298675 2.234835 6.466661 5.708218 7.264173 3.231598 3.164804 2.428081 3.833116 4.624202 4.142867 1.754684 2.298822 2.179853 4.960475 4.376436 5.267389 0.988914 0.000000 4.869670 4.990993 6.766363 4.880360 4.758181 7.887655 7.549095 4.835863 7.638146 5.140647 4.481106 6.971585 7.593444 7.451279 7.570786 8.280048 4.685258 5.460208 4.180437 3.454561 3.785331 2.482583 7.318651 6.544961 8.068265 3.572498 3.838287 2.598567 5.137984 5.908030 5.541696 3.200224 3.717816 3.700228 6.372401 5.715743 6.748769 0.964774 1.562339 0.000000 5.030086 4.240902 1.771115 8.003029 8.655539 3.977490 3.474219 7.922577 3.445054 3.853633 3.324646 2.743092 3.265992 6.012763 5.249939 6.742101 3.959763 3.408797 4.412601 5.563083 6.411950 5.559578 2.797678 3.031443 3.437461 2.989464 2.964649 3.954399 7.854811 8.740285 7.308999 6.848581 7.178258 6.213872 6.371176 5.487217 6.300976 5.755085 6.084571 6.535481 0.000000 4.621730 3.804783 2.207693 7.430776 8.014019 4.373040 3.878887 7.364883 3.839909 3.398303 2.686061 3.084360 3.682944 6.029570 5.384879 6.817114 3.577026 3.228049 3.908748 4.901796 5.785070 4.784561 3.118005 3.037711 3.822356 2.073797 2.220211 3.024308 7.350371 8.260303 6.904028 6.151624 6.536488 5.592324 6.177939 5.251952 6.176994 4.857290 5.247946 5.604353 0.970033 0.000000 0.978443 2.427917 4.919565 6.103902 6.725917 3.364743 3.669214 5.380234 3.405080 3.376699 3.689651 4.701903 5.596995 1.840645 2.184845 2.538649 3.167921 3.678358 3.953797 5.385821 5.530390 5.193785 4.163236 3.716086 4.889650 4.381520 3.752462 4.587116 4.142899 4.656584 3.547575 3.436134 3.560340 2.495503 3.041121 2.859500 2.430964 4.968083 4.325126 5.792186 5.400210 5.147161 0.000000 4.638744 3.700132 2.143198 8.329064 8.994270 3.422361 3.141755 8.135229 2.724068 3.294500 2.996007 2.991995 3.664123 5.496389 4.709380 6.143459 4.105307 3.629374 4.725197 6.038897 6.829263 5.969026 1.828562 2.166811 2.465509 3.222734 3.169644 4.193817 7.850579 8.689189 7.265335 6.741639 7.116234 6.008017 6.277933 5.465547 6.060253 5.978918 6.179448 6.776837 0.980570 1.538952 4.927101 0.000000 0.978814 2.197929 3.991650 5.174217 5.796032 3.547673 3.461258 4.621968 3.512517 2.989866 2.875167 3.863448 4.748116 2.955377 2.971862 3.836761 1.848475 2.524412 2.557402 3.973810 4.267612 3.767429 4.023754 3.521386 4.899694 3.021438 2.303592 3.199616 3.836932 4.603188 3.337415 2.922292 3.093352 2.107666 2.947421 2.315080 2.791171 3.694541 3.231208 4.599369 4.445627 4.024759 1.536285 4.207709 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:-.1981,.7165,-1.6895;-1.5005,-.4202,-2.2267;-2.476,-.5774,2.276;4.53,-.071,1.5178;5.2869,-.5598,1.1724;-2.9135,2.0364,.6407;-2.5483,1.537,1.3962;4.2622,.5361,.7919;-3.3606,1.3497,.1043;-2.1246,-1.1767,-2.2671;-1.7381,-1.7853,-1.602;-1.9757,.2092,2.6;-2.0287,.1942,3.5631;-.9379,3.2456,-.8055;-1.6904,2.8718,-.2849;-1.2755,4.031,-1.2521;.2261,-.0317,1.0012;-.4574,.0341,1.7033;.9607,-.6022,1.3341;2.287,-1.7161,1.6033;3.1015,-1.1682,1.5872;2.2488,-2.139,.7214;-4.0738,-.1323,-.6979;-3.4352,-.5046,-1.3571;-4.9421,-.1503,-1.1185;-.7715,-2.4689,-.179;-.5339,-1.6139,.2302;.0845,-2.7717,-.54;3.5607,1.5656,-.4728;4.123,2.2738,-.8101;2.7652,2.0071,-.0839;2.3476,-.2625,-2.2302;2.8737,.3279,-1.6531;1.4477,.122,-2.1781;1.3167,2.5209,.7454;.9435,1.6289,.9154;.6414,2.9392,.178;1.9184,-2.6773,-1.008;2.1141,-1.8356,-1.4887;2.4539,-3.3595,-1.4307;-3.2684,-1.8614,1.3486;-2.529,-2.3113,.9105;-.4263,1.6632,-1.5944;-3.661,-1.3033,.6444;-.0881,.4153,-.7647; 0.3684550 0.2217890 0.1986107 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= 1.13D-04 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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22720946250 -1147.22720946 1 1.143309348285e+03 -5.631765430279e+03 1.881134853762e+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. 13768 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 1.34D+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= 2.24D+00 1.36D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.16D-02 1.18D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.85D-05 5.90D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.32D-08 1.60D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.02D-10 5.20D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.65D-14 2.01D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.27D-15 2.53D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.78D-15 4.83D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 8.87D-16 2.43D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 3.93D-15 4.56D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 9.44D-16 2.55D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.33D-15 3.66D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 8.40D-16 2.35D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 2.53D-15 3.91D-09. 2 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 4.01D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 782 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.947 -0.744 171.215 0.623 -0.540 163.981 159.480 -1.505 159.308 0.533 -0.944 152.287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18934.100S Thu Jul 18 16:52:36 2024 -19.12987 -19.12940 -19.12768 -19.12647 -19.12637 -19.12249 -19.12183 -19.12136 -19.12097 -19.11967 -19.11544 -19.11457 -19.11337 -19.11305 -19.11180 -1.03041 -1.02452 -1.02019 -1.01957 -1.01876 -1.01293 -1.01122 -1.00887 -1.00715 -1.00465 -0.99860 -0.99511 -0.99424 -0.99201 -0.98854 -0.54731 -0.54362 -0.54098 -0.54007 -0.53743 -0.53363 -0.53178 -0.53052 -0.53014 -0.52339 -0.52214 -0.52003 -0.51885 -0.51749 -0.51253 -0.44662 -0.43991 -0.43167 -0.42826 -0.42038 -0.41199 -0.40712 -0.39945 -0.39829 -0.39233 -0.38907 -0.38449 -0.38097 -0.37652 -0.36221 -0.33039 -0.32949 -0.32796 -0.32673 -0.32588 -0.32447 -0.32255 -0.32242 -0.32032 -0.31792 -0.31729 -0.31666 -0.31603 -0.31517 -0.31223 -0.00089 0.02341 0.03556 0.04334 0.05255 0.06259 0.07082 0.07636 0.08216 0.09186 0.09984 0.10484 0.11149 0.11502 0.11898 0.12050 0.12568 0.12951 0.13702 0.14063 0.14452 0.15057 0.15271 0.15862 0.16489 0.16712 0.16994 0.17569 0.18142 0.18504 0.18762 0.18932 0.19717 0.19946 0.20456 0.20544 0.20667 0.21381 0.22028 0.22291 0.22376 0.23329 0.23756 0.23871 0.24260 0.24606 0.24980 0.25089 0.25277 0.25781 0.26125 0.26332 0.26557 0.26952 0.27255 0.27365 0.27443 0.28086 0.28313 0.28359 0.28603 0.28833 0.29356 0.29383 0.29712 0.29978 0.30187 0.30918 0.31955 0.32392 0.33536 0.34470 0.35921 0.36905 0.37475 0.38746 0.39662 0.42464 0.43223 0.45011 0.45967 0.46240 0.46670 0.46740 0.47497 0.48109 0.48980 0.50994 0.51268 0.52527 0.53328 0.53741 0.54003 0.54636 0.55508 0.56439 0.57068 0.57786 0.58125 0.58554 0.58698 0.59833 0.59979 0.60785 0.60943 0.62178 0.62657 0.63717 0.64436 0.65524 0.65870 0.66874 0.67764 0.68614 0.69283 0.70023 0.70909 0.72309 0.73817 0.75432 0.92834 0.95320 0.95537 0.96075 0.97597 0.97738 0.98263 0.99456 0.99798 1.00089 1.00667 1.01030 1.01302 1.02270 1.02572 1.03380 1.03956 1.04410 1.04901 1.05214 1.05981 1.06056 1.06766 1.07359 1.08171 1.08458 1.08980 1.09442 1.09725 1.09838 1.10615 1.11481 1.11697 1.12211 1.12722 1.13400 1.14309 1.14695 1.15205 1.16694 1.17128 1.17824 1.18931 1.21086 1.23209 1.24776 1.26164 1.26864 1.27216 1.28272 1.28723 1.29144 1.29477 1.30348 1.31457 1.31872 1.32299 1.32915 1.33437 1.34064 1.34635 1.35498 1.36757 1.37298 1.37403 1.37995 1.40057 1.40296 1.40792 1.41121 1.42150 1.42568 1.43450 1.44757 1.45540 1.45788 1.46536 1.47842 1.49129 1.49994 1.50994 1.51425 1.53819 1.54235 1.55011 1.55783 1.56845 1.58133 1.58614 1.59838 1.60003 1.60589 1.62721 1.63375 1.63791 1.64514 1.64767 1.65628 1.66459 1.68644 1.68798 1.71028 1.71816 1.72734 1.73280 1.74097 1.75272 1.76275 1.77060 1.77510 1.78148 1.79182 1.79946 1.82139 1.83462 1.84076 1.85448 1.86067 1.88261 1.89797 2.02536 2.04143 2.04359 2.05213 2.05976 2.06198 2.13475 2.16950 2.19096 2.21020 2.22471 2.26133 2.27096 2.29243 2.31733 2.32528 2.33146 2.33880 2.34433 2.35135 2.37083 2.37821 2.39225 2.40709 2.41347 2.42329 2.44508 2.45686 2.48247 2.52006 2.53212 2.54279 2.54947 2.57534 2.57954 2.61142 2.64239 2.65633 2.66958 2.67871 2.69595 2.70611 2.71808 2.72482 2.73652 2.74295 2.74999 2.76854 2.78196 2.79597 2.80065 2.80705 2.82551 2.83190 2.84824 2.84874 2.89492 2.90015 2.91031 2.94892 3.07289 3.07636 3.08249 3.08379 3.09054 3.09162 3.09883 3.09952 3.10829 3.10860 3.11369 3.11749 3.12229 3.12684 3.12903 3.13357 3.13787 3.14158 3.14891 3.15399 3.15650 3.16313 3.16600 3.16988 3.17202 3.17691 3.18857 3.19779 3.19949 3.22340 3.29576 3.31113 3.31331 3.31591 3.31805 3.32278 3.32776 3.33943 3.35341 3.35600 3.37089 3.38310 3.39131 3.40551 3.41513 3.67610 3.69389 3.69552 3.70466 3.70809 3.71777 3.72631 3.73061 3.74003 3.74476 3.74765 3.75443 3.76788 3.78100 3.85415 3.90685 3.91304 3.91870 3.92546 3.93052 3.93924 3.94328 3.94883 3.95477 3.95744 3.96381 3.96673 3.99966 4.02559 4.04015 5.00489 5.00728 5.01867 5.03047 5.03086 5.03469 5.03747 5.04376 5.05268 5.05528 5.06015 5.06422 5.08188 5.15577 5.19407 5.38105 5.39378 5.41627 5.43319 5.43798 5.44181 5.45442 5.45580 5.46408 5.47314 5.48291 5.50006 5.51036 5.54214 5.59296 5.64743 5.65755 5.66454 5.67079 5.67217 5.67482 5.67836 5.70010 5.71178 5.72635 5.73389 5.75494 5.76538 5.78163 5.80529 49.88052 49.89633 49.91233 49.91431 49.91781 49.92193 49.92708 49.93243 49.93896 49.94120 49.95178 49.95851 49.96905 49.98208 49.99804 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 -0.770059 0.374347 0.403515 -0.742809 0.316913 -0.708992 0.360361 0.412591 0.371405 -0.748865 0.376519 -0.786005 0.359679 -0.794295 0.406462 0.356214 -0.871544 0.452199 0.434419 -0.813136 0.428822 0.392418 -0.774718 0.412131 0.349345 -0.810311 0.364949 0.430254 -0.736420 0.337529 0.404959 -0.717132 0.364141 0.352764 -0.775051 0.405037 0.390006 -0.763504 0.391881 0.348984 -0.700490 0.352950 0.410433 0.371544 0.380558 -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 0.020932 -0.013305 0.022774 0.002001 -0.022810 -0.031619 0.015074 0.008105 -0.013242 -0.015108 0.006068 -0.000227 0.019993 -0.022639 0.024004 0.00000 5.45507173e-01 1.07215981e+00 -8.67143883e-01 1.72946604e+02 -7.44333004e-01 1.71215109e+02 6.22924243e-01 -5.39768415e-01 1.63981450e+02 -9.5560 -5.1155 -0.0004 0.0008 0.0009 7.0658 28.8315 36.7633 44.2601 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 28.7793 36.5870 44.2474 46.1517 47.7815 51.1215 56.2089 60.3911 62.2425 67.5772 72.0782 82.2271 89.1165 92.5666 99.0837 112.2921 126.4220 143.7840 153.3148 155.5481 163.9677 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF20/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/ CONF20 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 1460.1299616511 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) -0.0504006538 PCM SMD-Coulomb. 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0.3684550 0.2217890 0.1986107 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= 1.13D-04 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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22720946251 -1147.22720946 1 1.143309289960e+03 -5.631765415051e+03 1.881134896858e+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. PT326.100S Thu Jul 18 16:53:00 2024 -19.12987 -19.12940 -19.12768 -19.12647 -19.12637 -19.12249 -19.12183 -19.12136 -19.12097 -19.11967 -19.11544 -19.11457 -19.11337 -19.11305 -19.11180 -1.03041 -1.02452 -1.02019 -1.01957 -1.01876 -1.01293 -1.01122 -1.00887 -1.00715 -1.00465 -0.99860 -0.99511 -0.99424 -0.99201 -0.98854 -0.54731 -0.54362 -0.54098 -0.54007 -0.53743 -0.53363 -0.53178 -0.53052 -0.53014 -0.52339 -0.52214 -0.52003 -0.51885 -0.51749 -0.51253 -0.44662 -0.43991 -0.43167 -0.42826 -0.42038 -0.41199 -0.40712 -0.39945 -0.39829 -0.39233 -0.38907 -0.38449 -0.38097 -0.37652 -0.36221 -0.33039 -0.32949 -0.32796 -0.32673 -0.32588 -0.32447 -0.32255 -0.32242 -0.32032 -0.31792 -0.31729 -0.31666 -0.31603 -0.31517 -0.31223 -0.00089 0.02341 0.03556 0.04334 0.05255 0.06259 0.07082 0.07636 0.08216 0.09186 0.09984 0.10484 0.11149 0.11502 0.11898 0.12050 0.12568 0.12951 0.13702 0.14063 0.14452 0.15057 0.15271 0.15862 0.16489 0.16712 0.16994 0.17569 0.18142 0.18504 0.18762 0.18932 0.19717 0.19946 0.20456 0.20544 0.20667 0.21381 0.22028 0.22291 0.22376 0.23329 0.23756 0.23871 0.24260 0.24606 0.24980 0.25089 0.25277 0.25781 0.26125 0.26332 0.26557 0.26952 0.27255 0.27365 0.27443 0.28086 0.28313 0.28359 0.28603 0.28833 0.29356 0.29383 0.29712 0.29978 0.30187 0.30918 0.31955 0.32392 0.33536 0.34470 0.35922 0.36905 0.37475 0.38746 0.39662 0.42464 0.43223 0.45011 0.45967 0.46240 0.46670 0.46740 0.47497 0.48109 0.48980 0.50994 0.51268 0.52527 0.53328 0.53741 0.54003 0.54636 0.55508 0.56439 0.57068 0.57786 0.58125 0.58554 0.58698 0.59833 0.59979 0.60786 0.60943 0.62178 0.62657 0.63717 0.64436 0.65524 0.65870 0.66874 0.67764 0.68614 0.69283 0.70024 0.70909 0.72309 0.73817 0.75432 0.92834 0.95320 0.95537 0.96075 0.97597 0.97738 0.98263 0.99456 0.99798 1.00089 1.00667 1.01030 1.01302 1.02270 1.02572 1.03380 1.03956 1.04410 1.04901 1.05214 1.05981 1.06056 1.06766 1.07359 1.08171 1.08458 1.08980 1.09442 1.09725 1.09838 1.10615 1.11481 1.11697 1.12211 1.12722 1.13400 1.14309 1.14695 1.15205 1.16694 1.17128 1.17824 1.18931 1.21086 1.23210 1.24776 1.26164 1.26864 1.27216 1.28272 1.28723 1.29144 1.29477 1.30348 1.31457 1.31872 1.32299 1.32915 1.33437 1.34064 1.34635 1.35498 1.36757 1.37298 1.37403 1.37995 1.40057 1.40296 1.40792 1.41121 1.42150 1.42568 1.43451 1.44757 1.45540 1.45788 1.46536 1.47842 1.49129 1.49994 1.50994 1.51425 1.53819 1.54235 1.55011 1.55783 1.56845 1.58133 1.58614 1.59838 1.60003 1.60589 1.62721 1.63375 1.63791 1.64514 1.64767 1.65628 1.66459 1.68644 1.68798 1.71028 1.71816 1.72734 1.73280 1.74097 1.75272 1.76275 1.77060 1.77510 1.78148 1.79182 1.79946 1.82139 1.83462 1.84076 1.85448 1.86067 1.88261 1.89797 2.02537 2.04143 2.04359 2.05213 2.05976 2.06198 2.13475 2.16950 2.19096 2.21020 2.22471 2.26133 2.27096 2.29243 2.31733 2.32528 2.33146 2.33880 2.34433 2.35135 2.37083 2.37821 2.39225 2.40709 2.41347 2.42329 2.44508 2.45686 2.48247 2.52006 2.53212 2.54279 2.54947 2.57534 2.57954 2.61142 2.64239 2.65633 2.66958 2.67871 2.69595 2.70611 2.71808 2.72482 2.73652 2.74295 2.74999 2.76854 2.78196 2.79597 2.80065 2.80705 2.82551 2.83190 2.84825 2.84874 2.89492 2.90015 2.91031 2.94892 3.07289 3.07636 3.08249 3.08379 3.09054 3.09162 3.09883 3.09952 3.10829 3.10860 3.11369 3.11749 3.12229 3.12684 3.12903 3.13357 3.13787 3.14158 3.14891 3.15399 3.15650 3.16313 3.16600 3.16988 3.17202 3.17691 3.18857 3.19779 3.19949 3.22340 3.29576 3.31113 3.31331 3.31591 3.31805 3.32278 3.32776 3.33943 3.35341 3.35600 3.37089 3.38310 3.39131 3.40551 3.41513 3.67610 3.69389 3.69552 3.70467 3.70809 3.71777 3.72631 3.73061 3.74003 3.74476 3.74765 3.75443 3.76788 3.78100 3.85415 3.90685 3.91304 3.91870 3.92546 3.93052 3.93924 3.94328 3.94883 3.95477 3.95744 3.96381 3.96673 3.99966 4.02559 4.04015 5.00489 5.00728 5.01867 5.03047 5.03086 5.03469 5.03747 5.04376 5.05268 5.05528 5.06015 5.06422 5.08188 5.15578 5.19407 5.38105 5.39378 5.41627 5.43319 5.43798 5.44181 5.45442 5.45580 5.46408 5.47314 5.48291 5.50006 5.51036 5.54214 5.59296 5.64743 5.65755 5.66454 5.67079 5.67217 5.67483 5.67836 5.70010 5.71178 5.72635 5.73389 5.75494 5.76538 5.78163 5.80529 49.88052 49.89633 49.91233 49.91431 49.91781 49.92193 49.92708 49.93243 49.93896 49.94120 49.95178 49.95851 49.96905 49.98208 49.99804 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 -0.770057 0.374347 0.403515 -0.742809 0.316913 -0.708992 0.360361 0.412591 0.371405 -0.748865 0.376519 -0.786004 0.359679 -0.794296 0.406462 0.356214 -0.871544 0.452199 0.434419 -0.813135 0.428822 0.392418 -0.774718 0.412131 0.349345 -0.810310 0.364949 0.430254 -0.736419 0.337528 0.404958 -0.717133 0.364141 0.352764 -0.775050 0.405037 0.390006 -0.763502 0.391880 0.348983 -0.700491 0.352951 0.410432 0.371544 0.380557 -0.00000 1.3865 2.7252 -2.2041 3.7692 -82.5598 -100.6997 -116.3599 -8.8257 -9.0812 -6.1499 17.3134 -0.8266 -16.4868 -8.8257 -9.0812 -6.1499 80.6422 39.4618 71.3567 58.3110 7.7654 -83.1195 -53.4254 28.2826 -79.4737 9.0635 -2950.7203 -1700.5162 -1354.6987 -46.4182 77.0969 -158.4989 -68.3790 -165.1663 -22.3698 -950.3456 -1043.6431 -571.9452 -36.3912 -43.1661 -63.2480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF20water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2272095 RMSD=5.916e-09 Dipole=-0.2296066,-0.2688206,-1.440158 Quadrupole=-10.9955918,10.8035115,0.1920803,-11.9908348,0.4329849,2.2155268 PG=C01 [X(H30O15)] 0 -1.3727824556 -0.3070884931 -1.1961651963 0 -2.7145579079 -0.2046544028 0.0147300343 0 0.2157478874 2.5848461477 2.2245089375 0 3.9324676733 -2.5490638811 -0.8970421529 0 4.0655999964 -3.5044923045 -0.8706739357 0 -1.0412334306 3.4274106832 -0.4971859823 0 -0.2816097209 3.2779404806 0.0980026289 0 3.2675166558 -2.4009043901 -1.6062197493 0 -1.8120294784 3.1437145797 0.0362761606 0 -3.2106708902 -0.1576874076 0.8602866025 0 -2.521528823 -0.4209332156 1.5067502821 0 0.8630471784 2.7783852595 1.5051445412 0 1.5865235668 3.2728122349 1.9087042668 0 -0.8420020539 1.9231474288 -2.7675020364 0 -0.9319653372 2.525286449 -1.9887549303 0 -1.3097294991 2.3457637536 -3.4975201256 0 0.9162801078 0.3080586167 0.3404918706 0 1.0605260887 1.1695155841 0.7894040984 0 1.559993991 -0.3457883436 0.7068328531 0 2.4517595145 -1.7281782658 1.3116471321 0 2.9956358411 -2.0440678654 0.5577850931 0 1.6873795374 -2.3386574982 1.3457474592 0 -3.0431581183 2.5221062084 1.2390231818 0 -3.2154667218 1.5590504313 1.0845981584 0 -3.9033730763 2.9330123926 1.3885378506 0 -0.8924174681 -0.7729319533 2.3123573798 0 -0.3299852994 -0.3154562311 1.657170681 0 -0.690444925 -1.7131883043 2.1394412948 0 1.9629897832 -1.9885695101 -2.7374380452 0 2.1191325006 -2.1975381057 -3.6666894901 0 1.8352580493 -1.0084445028 -2.693253885 0 -0.3618711493 -2.8862002699 -1.4369136229 0 0.4780181729 -2.6879868491 -1.8991339936 0 -0.824231246 -2.0220775838 -1.4385199493 0 1.6653991475 0.6885832641 -2.3174654012 0 1.4718011934 0.588819292 -1.3601337826 0 0.8562036556 1.1101891638 -2.6643427106 0 0.0662014955 -3.2060404546 1.2508173546 0 -0.0979823066 -3.154000962 0.2770175659 0 -0.0178221196 -4.1373065992 1.4884572054 0 -1.1395853468 2.0593891801 3.2363472145 0 -1.0855784017 1.0915627728 3.1994780451 0 -1.3299122586 0.379155625 -1.8922839215 0 -1.8688606201 2.2828585234 2.6201187794 0 -0.6127016313 -0.092209445 -0.618080539 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:-1.3728,-.3071,-1.1962;-2.7146,-.2047,.0147;.2157,2.5848,2.2245;3.9325,-2.5491,-.897;4.0656,-3.5045,-.8707;-1.0412,3.4274,-.4972;-.2816,3.2779,.098;3.2675,-2.4009,-1.6062;-1.812,3.1437,.0363;-3.2107,-.1577,.8603;-2.5215,-.4209,1.5068;.863,2.7784,1.5051;1.5865,3.2728,1.9087;-.842,1.9231,-2.7675;-.932,2.5253,-1.9888;-1.3097,2.3458,-3.4975;.9163,.3081,.3405;1.0605,1.1695,.7894;1.56,-.3458,.7068;2.4518,-1.7282,1.3116;2.9956,-2.0441,.5578;1.6874,-2.3387,1.3457;-3.0432,2.5221,1.239;-3.2155,1.5591,1.0846;-3.9034,2.933,1.3885;-.8924,-.7729,2.3124;-.33,-.3155,1.6572;-.6904,-1.7132,2.1394;1.963,-1.9886,-2.7374;2.1191,-2.1975,-3.6667;1.8353,-1.0084,-2.6933;-.3619,-2.8862,-1.4369;.478,-2.688,-1.8991;-.8242,-2.0221,-1.4385;1.6654,.6886,-2.3175;1.4718,.5888,-1.3601;.8562,1.1102,-2.6643;.0662,-3.206,1.2508;-.098,-3.154,.277;-.0178,-4.1373,1.4885;-1.1396,2.0594,3.2363;-1.0856,1.0916,3.1995;-1.3299,.3792,-1.8923;-1.8689,2.2829,2.6201;-.6127,-.0922,-.6181; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF20/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/ CONF20 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 1460.1299616511 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) -0.0504006538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.810282 0.000000 4.752655 4.609895 0.000000 5.767288 7.107076 7.065063 0.000000 6.317067 7.592326 7.841018 0.965020 0.000000 3.813788 4.031621 3.114087 7.785617 8.618035 0.000000 3.964588 4.249075 2.291238 7.259652 8.114059 0.976534 0.000000 5.107307 6.575425 6.988954 0.983384 1.547860 7.332431 6.910134 0.000000 3.690514 3.467938 3.035223 8.141134 8.920075 0.979383 1.537534 7.696907 0.000000 2.762091 0.981478 4.595970 7.735070 8.193988 4.404784 4.578648 7.285780 3.678919 0.000000 2.939104 1.519921 4.128265 7.208414 7.651846 4.584407 4.547909 6.864686 3.920765 0.980882 0.000000 4.670777 4.890718 0.986883 6.601027 7.441465 2.838458 1.881447 6.502853 3.073609 5.062760 4.657359 0.000000 5.586895 5.846299 1.565904 6.875312 7.733215 3.566135 2.601651 6.882695 3.882372 5.990040 5.539081 0.964747 0.000000 2.779349 3.971753 5.145566 6.804032 7.559219 2.730721 3.218792 6.077347 3.208101 4.806383 5.156041 4.679117 5.439323 0.000000 2.974032 3.826770 4.367194 7.113619 7.911005 1.746581 2.311711 6.484546 2.292971 4.528563 4.839988 3.936174 4.700188 0.988490 0.000000 3.512525 4.562245 5.926707 7.629053 8.367794 3.200634 3.854059 6.859960 3.657424 5.373204 5.845151 5.471268 6.202819 0.964521 1.565665 0.000000 2.824806 3.681301 3.037108 4.334977 5.091236 3.776761 3.211532 4.081235 3.946792 4.185550 3.702718 2.731623 3.420275 3.919145 3.709111 4.882386 0.000000 3.470423 4.091421 2.185483 4.991992 5.799369 3.342274 2.593226 4.832982 3.565984 4.473211 3.984373 1.771932 2.439951 4.103554 3.677812 5.037796 0.982058 0.000000 3.496295 4.332519 3.563560 3.613235 4.329434 4.738468 4.110181 3.534027 4.898655 4.776837 4.159849 3.299015 3.813066 4.794649 4.660378 5.758155 0.987972 1.597633 0.000000 4.789127 5.540213 4.943202 2.782923 3.243809 6.484826 5.831421 3.103541 6.598622 5.893495 5.145926 4.782318 5.110285 6.389092 6.358790 7.339884 2.728938 3.256516 1.752726 0.000000 5.017621 6.023675 5.650893 1.802553 2.306113 6.880869 6.267018 2.210015 7.092158 6.493703 5.828740 5.357376 5.663903 6.443896 6.541400 7.365616 3.146972 3.758379 2.228775 0.981782 0.000000 4.466899 5.069776 5.213330 3.180377 3.453640 6.639976 6.081115 3.348853 6.634530 5.383605 4.628012 5.185466 5.640539 6.440464 6.452738 7.374531 2.934321 3.606902 2.096656 0.978838 1.555379 0.000000 4.089577 3.007008 3.405229 8.884756 9.555373 2.800304 3.082104 8.494472 1.829939 2.711604 3.000876 3.923639 4.737719 4.610432 3.856902 5.046852 4.624556 4.344178 5.449500 6.947252 7.601386 6.783539 0.000000 3.475607 2.122777 3.758309 8.479178 9.081657 3.274157 3.540547 8.059207 2.362155 1.731337 2.140116 4.277606 5.164808 4.539226 3.948859 5.024596 4.380640 4.303835 5.155205 6.555523 7.199846 6.268830 0.990461 0.000000 4.856216 3.625684 4.217490 9.832468 10.490474 3.462980 3.860262 9.425545 2.499345 3.211123 3.629383 4.770353 5.524944 5.259704 4.516814 5.562860 5.587293 5.301809 6.408091 7.881645 8.547386 7.684325 0.964971 1.566322 0.000000 3.571763 2.987010 3.537007 6.060892 6.494232 5.055547 4.656825 5.942272 4.622375 2.803807 1.851191 4.042908 4.761946 5.751205 5.420275 6.607200 2.885859 3.147456 2.962175 3.619038 4.450985 3.168783 4.078604 3.513131 4.863468 0.000000 3.037930 2.897598 3.005237 5.448074 5.990085 4.376777 3.917377 5.285909 4.097513 2.993036 2.199230 3.319382 4.075776 4.985101 4.661006 5.883267 1.917183 2.211715 2.115676 3.138993 3.905957 2.874037 3.948153 3.488211 4.836715 0.977181 0.000000 3.683609 3.299561 4.393350 5.593768 5.906736 5.787971 5.407956 5.492576 5.410246 3.226044 2.328753 4.794779 5.486167 6.109337 5.921571 6.973804 3.146939 3.632971 2.997770 3.249449 4.024712 2.583643 4.927853 4.265674 5.698591 0.977126 1.521897 0.000000 4.041074 5.712813 6.970646 2.753190 3.194339 6.586116 6.388590 1.775237 6.948712 6.562204 6.370363 6.475588 7.029260 4.813565 5.414442 5.484055 3.980421 4.819394 3.837204 4.086782 3.453684 4.107423 7.824318 7.349148 8.698268 5.927188 5.231599 5.558822 0.000000 4.676618 6.394451 7.823061 3.329069 3.648913 7.188443 7.065220 2.367632 7.595720 7.284319 7.173322 7.285975 7.829011 5.153339 5.867686 5.694498 4.876717 5.684582 4.782187 5.011464 4.317175 5.032976 8.543436 8.071223 9.388740 6.844555 6.154990 6.468344 0.965172 0.000000 3.608975 5.355379 6.302297 3.161989 3.811362 5.724834 5.535823 2.274193 6.163884 6.229995 6.080033 5.736883 6.290393 3.970827 4.543248 4.667816 3.432392 4.180027 3.474978 4.115498 3.603921 4.254981 7.192116 6.809847 8.070192 5.705421 4.908636 5.498253 0.989400 1.562724 0.000000 2.780597 3.851375 6.608480 4.341252 4.506153 6.419214 6.352877 3.665601 6.374411 4.564819 4.405317 6.499512 7.274808 5.013065 5.469344 5.702454 3.872484 4.840303 3.839649 4.100258 3.995105 3.498919 6.603008 5.853314 7.374866 4.336406 4.022822 3.778126 2.811064 3.406103 3.151465 0.000000 3.096499 4.474635 6.698954 3.599543 3.820361 6.455360 6.337024 2.819489 6.557353 5.255782 5.073151 6.451247 7.159577 4.874328 5.401324 5.575798 3.766203 4.737919 3.667101 3.889216 3.576238 3.480494 7.027929 6.370386 7.848631 4.825162 4.350756 4.315742 1.843117 2.461310 2.300780 0.978954 0.000000 1.816819 2.998049 5.976879 4.816337 5.141056 5.534449 5.544865 4.112667 5.462250 3.802046 3.757539 5.878479 6.712042 4.163089 4.581799 4.853167 3.409369 4.324607 3.618980 4.287413 4.310116 3.763051 5.722105 4.990853 6.482768 3.953997 3.569333 3.593761 3.075209 3.695797 3.110417 0.980045 1.533445 0.000000 3.388100 5.041927 5.130968 4.199948 5.043417 4.259161 4.041052 3.552124 4.864183 5.881355 5.778064 4.429829 4.954288 2.830855 3.198098 3.604187 2.787600 3.201532 3.198033 4.430526 4.183775 4.752241 6.179072 6.012870 7.055717 5.487596 4.559319 5.584132 2.726185 3.218070 1.746417 4.202889 3.603623 3.783978 0.000000 2.986837 4.477215 4.290857 4.014429 4.870581 3.888139 3.525902 3.496227 4.388735 5.235751 5.018497 3.657130 4.231109 3.019073 3.150105 3.923288 1.810955 2.264259 2.270159 3.669770 3.596190 3.992291 5.556804 5.374806 6.476337 4.575051 3.628812 4.713976 2.963303 3.674646 2.112004 3.929887 3.466350 3.477742 0.981793 0.000000 3.022019 4.653663 5.146423 5.096752 5.900234 3.696803 3.691113 4.388830 4.306743 5.529014 5.581347 4.490829 5.111073 1.885589 2.378333 2.629086 3.110636 3.460294 3.738986 5.139127 4.990853 5.354084 5.695156 5.552885 6.511689 5.601015 4.702657 5.782726 3.291295 3.679776 2.334093 4.354471 3.892905 3.760000 0.976152 1.533541 0.000000 4.057379 4.274208 5.874079 4.471346 4.537068 6.948712 6.594844 4.365699 6.732180 4.492534 3.810338 6.042598 6.687281 6.578776 6.658774 7.433870 3.728300 4.510773 3.272366 2.806896 3.226772 1.841082 6.517662 5.788183 7.311939 2.822381 2.945771 1.894934 4.581072 5.423419 4.849194 2.740336 3.218721 3.070370 5.518892 4.815988 5.880682 0.000000 3.449680 3.951444 6.068403 4.241331 4.333066 6.693586 6.437052 3.929417 6.531243 4.359694 3.854281 6.133929 6.841337 5.966582 6.171188 6.779593 3.608132 4.505272 3.289329 3.099131 3.298675 2.234835 6.466661 5.708218 7.264173 3.231598 3.164804 2.428081 3.833116 4.624202 4.142867 1.754684 2.298822 2.179853 4.960475 4.376436 5.267389 0.988914 0.000000 4.869670 4.990993 6.766363 4.880360 4.758181 7.887655 7.549095 4.835863 7.638146 5.140647 4.481106 6.971585 7.593444 7.451279 7.570786 8.280048 4.685258 5.460208 4.180437 3.454561 3.785331 2.482583 7.318651 6.544961 8.068265 3.572498 3.838287 2.598567 5.137984 5.908030 5.541696 3.200224 3.717816 3.700228 6.372401 5.715743 6.748769 0.964774 1.562339 0.000000 5.030086 4.240902 1.771115 8.003029 8.655539 3.977490 3.474219 7.922577 3.445054 3.853633 3.324646 2.743092 3.265992 6.012763 5.249939 6.742101 3.959763 3.408797 4.412601 5.563083 6.411950 5.559578 2.797678 3.031443 3.437461 2.989464 2.964649 3.954399 7.854811 8.740285 7.308999 6.848581 7.178258 6.213872 6.371176 5.487217 6.300976 5.755085 6.084571 6.535481 0.000000 4.621730 3.804783 2.207693 7.430776 8.014019 4.373040 3.878887 7.364883 3.839909 3.398303 2.686061 3.084360 3.682944 6.029570 5.384879 6.817114 3.577026 3.228049 3.908748 4.901796 5.785070 4.784561 3.118005 3.037711 3.822356 2.073797 2.220211 3.024308 7.350371 8.260303 6.904028 6.151624 6.536488 5.592324 6.177939 5.251952 6.176994 4.857290 5.247946 5.604353 0.970033 0.000000 0.978443 2.427917 4.919565 6.103902 6.725917 3.364743 3.669214 5.380234 3.405080 3.376699 3.689651 4.701903 5.596995 1.840645 2.184845 2.538649 3.167921 3.678358 3.953797 5.385821 5.530390 5.193785 4.163236 3.716086 4.889650 4.381520 3.752462 4.587116 4.142899 4.656584 3.547575 3.436134 3.560340 2.495503 3.041121 2.859500 2.430964 4.968083 4.325126 5.792186 5.400210 5.147161 0.000000 4.638744 3.700132 2.143198 8.329064 8.994270 3.422361 3.141755 8.135229 2.724068 3.294500 2.996007 2.991995 3.664123 5.496389 4.709380 6.143459 4.105307 3.629374 4.725197 6.038897 6.829263 5.969026 1.828562 2.166811 2.465509 3.222734 3.169644 4.193817 7.850579 8.689189 7.265335 6.741639 7.116234 6.008017 6.277933 5.465547 6.060253 5.978918 6.179448 6.776837 0.980570 1.538952 4.927101 0.000000 0.978814 2.197929 3.991650 5.174217 5.796032 3.547673 3.461258 4.621968 3.512517 2.989866 2.875167 3.863448 4.748116 2.955377 2.971862 3.836761 1.848475 2.524412 2.557402 3.973810 4.267612 3.767429 4.023754 3.521386 4.899694 3.021438 2.303592 3.199616 3.836932 4.603188 3.337415 2.922292 3.093352 2.107666 2.947421 2.315080 2.791171 3.694541 3.231208 4.599369 4.445627 4.024759 1.536285 4.207709 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:-.1981,.7165,-1.6895;-1.5005,-.4202,-2.2267;-2.476,-.5774,2.276;4.53,-.071,1.5178;5.2869,-.5598,1.1724;-2.9135,2.0364,.6407;-2.5483,1.537,1.3962;4.2622,.5361,.7919;-3.3606,1.3497,.1043;-2.1246,-1.1767,-2.2671;-1.7381,-1.7853,-1.602;-1.9757,.2092,2.6;-2.0287,.1942,3.5631;-.9379,3.2456,-.8055;-1.6904,2.8718,-.2849;-1.2755,4.031,-1.2521;.2261,-.0317,1.0012;-.4574,.0341,1.7033;.9607,-.6022,1.3341;2.287,-1.7161,1.6033;3.1015,-1.1682,1.5872;2.2488,-2.139,.7214;-4.0738,-.1323,-.6979;-3.4352,-.5046,-1.3571;-4.9421,-.1503,-1.1185;-.7715,-2.4689,-.179;-.5339,-1.6139,.2302;.0845,-2.7717,-.54;3.5607,1.5656,-.4728;4.123,2.2738,-.8101;2.7652,2.0071,-.0839;2.3476,-.2625,-2.2302;2.8737,.3279,-1.6531;1.4477,.122,-2.1781;1.3167,2.5209,.7454;.9435,1.6289,.9154;.6414,2.9392,.178;1.9184,-2.6773,-1.008;2.1141,-1.8356,-1.4887;2.4539,-3.3595,-1.4307;-3.2684,-1.8614,1.3486;-2.529,-2.3113,.9105;-.4263,1.6632,-1.5944;-3.661,-1.3033,.6444;-.0881,.4153,-.7647; 0.3684550 0.2217890 0.1986107 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= 1.13D-04 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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22720946251 -1147.22720946 1 1.143309289960e+03 -5.631765415051e+03 1.881134896858e+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. PT19983.700S Thu Jul 18 17:15:25 2024 -19.12987 -19.12940 -19.12768 -19.12647 -19.12637 -19.12249 -19.12183 -19.12136 -19.12097 -19.11967 -19.11544 -19.11457 -19.11337 -19.11305 -19.11180 -1.03041 -1.02452 -1.02019 -1.01957 -1.01876 -1.01293 -1.01122 -1.00887 -1.00715 -1.00465 -0.99860 -0.99511 -0.99424 -0.99201 -0.98854 -0.54731 -0.54362 -0.54098 -0.54007 -0.53743 -0.53363 -0.53178 -0.53052 -0.53014 -0.52339 -0.52214 -0.52003 -0.51885 -0.51749 -0.51253 -0.44662 -0.43991 -0.43167 -0.42826 -0.42038 -0.41199 -0.40712 -0.39945 -0.39829 -0.39233 -0.38907 -0.38449 -0.38097 -0.37652 -0.36221 -0.33039 -0.32949 -0.32796 -0.32673 -0.32588 -0.32447 -0.32255 -0.32242 -0.32032 -0.31792 -0.31729 -0.31666 -0.31603 -0.31517 -0.31223 -0.00089 0.02341 0.03556 0.04334 0.05255 0.06259 0.07082 0.07636 0.08216 0.09186 0.09984 0.10484 0.11149 0.11502 0.11898 0.12050 0.12568 0.12951 0.13702 0.14063 0.14452 0.15057 0.15271 0.15862 0.16489 0.16712 0.16994 0.17569 0.18142 0.18504 0.18762 0.18932 0.19717 0.19946 0.20456 0.20544 0.20667 0.21381 0.22028 0.22291 0.22376 0.23329 0.23756 0.23871 0.24260 0.24606 0.24980 0.25089 0.25277 0.25781 0.26125 0.26332 0.26557 0.26952 0.27255 0.27365 0.27443 0.28086 0.28313 0.28359 0.28603 0.28833 0.29356 0.29383 0.29712 0.29978 0.30187 0.30918 0.31955 0.32392 0.33536 0.34470 0.35922 0.36905 0.37475 0.38746 0.39662 0.42464 0.43223 0.45011 0.45967 0.46240 0.46670 0.46740 0.47497 0.48109 0.48980 0.50994 0.51268 0.52527 0.53328 0.53741 0.54003 0.54636 0.55508 0.56439 0.57068 0.57786 0.58125 0.58554 0.58698 0.59833 0.59979 0.60786 0.60943 0.62178 0.62657 0.63717 0.64436 0.65524 0.65870 0.66874 0.67764 0.68614 0.69283 0.70024 0.70909 0.72309 0.73817 0.75432 0.92834 0.95320 0.95537 0.96075 0.97597 0.97738 0.98263 0.99456 0.99798 1.00089 1.00667 1.01030 1.01302 1.02270 1.02572 1.03380 1.03956 1.04410 1.04901 1.05214 1.05981 1.06056 1.06766 1.07359 1.08171 1.08458 1.08980 1.09442 1.09725 1.09838 1.10615 1.11481 1.11697 1.12211 1.12722 1.13400 1.14309 1.14695 1.15205 1.16694 1.17128 1.17824 1.18931 1.21086 1.23210 1.24776 1.26164 1.26864 1.27216 1.28272 1.28723 1.29144 1.29477 1.30348 1.31457 1.31872 1.32299 1.32915 1.33437 1.34064 1.34635 1.35498 1.36757 1.37298 1.37403 1.37995 1.40057 1.40296 1.40792 1.41121 1.42150 1.42568 1.43451 1.44757 1.45540 1.45788 1.46536 1.47842 1.49129 1.49994 1.50994 1.51425 1.53819 1.54235 1.55011 1.55783 1.56845 1.58133 1.58614 1.59838 1.60003 1.60589 1.62721 1.63375 1.63791 1.64514 1.64767 1.65628 1.66459 1.68644 1.68798 1.71028 1.71816 1.72734 1.73280 1.74097 1.75272 1.76275 1.77060 1.77510 1.78148 1.79182 1.79946 1.82139 1.83462 1.84076 1.85448 1.86067 1.88261 1.89797 2.02537 2.04143 2.04359 2.05213 2.05976 2.06198 2.13475 2.16950 2.19096 2.21020 2.22471 2.26133 2.27096 2.29243 2.31733 2.32528 2.33146 2.33880 2.34433 2.35135 2.37083 2.37821 2.39225 2.40709 2.41347 2.42329 2.44508 2.45686 2.48247 2.52006 2.53212 2.54279 2.54947 2.57534 2.57954 2.61142 2.64239 2.65633 2.66958 2.67871 2.69595 2.70611 2.71808 2.72482 2.73652 2.74295 2.74999 2.76854 2.78196 2.79597 2.80065 2.80705 2.82551 2.83190 2.84825 2.84874 2.89492 2.90015 2.91031 2.94892 3.07289 3.07636 3.08249 3.08379 3.09054 3.09162 3.09883 3.09952 3.10829 3.10860 3.11369 3.11749 3.12229 3.12684 3.12903 3.13357 3.13787 3.14158 3.14891 3.15399 3.15650 3.16313 3.16600 3.16988 3.17202 3.17691 3.18857 3.19779 3.19949 3.22340 3.29576 3.31113 3.31331 3.31591 3.31805 3.32278 3.32776 3.33943 3.35341 3.35600 3.37089 3.38310 3.39131 3.40551 3.41513 3.67610 3.69389 3.69552 3.70467 3.70809 3.71777 3.72631 3.73061 3.74003 3.74476 3.74765 3.75443 3.76788 3.78100 3.85415 3.90685 3.91304 3.91870 3.92546 3.93052 3.93924 3.94328 3.94883 3.95477 3.95744 3.96381 3.96673 3.99966 4.02559 4.04015 5.00489 5.00728 5.01867 5.03047 5.03086 5.03469 5.03747 5.04376 5.05268 5.05528 5.06015 5.06422 5.08188 5.15578 5.19407 5.38105 5.39378 5.41627 5.43319 5.43798 5.44181 5.45442 5.45580 5.46408 5.47314 5.48291 5.50006 5.51036 5.54214 5.59296 5.64743 5.65755 5.66454 5.67079 5.67217 5.67483 5.67836 5.70010 5.71178 5.72635 5.73389 5.75494 5.76538 5.78163 5.80529 49.88052 49.89633 49.91233 49.91431 49.91781 49.92193 49.92708 49.93243 49.93896 49.94120 49.95178 49.95851 49.96905 49.98208 49.99804 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 -0.770057 0.374347 0.403515 -0.742809 0.316913 -0.708992 0.360361 0.412591 0.371405 -0.748865 0.376519 -0.786004 0.359679 -0.794296 0.406462 0.356214 -0.871544 0.452199 0.434419 -0.813135 0.428822 0.392418 -0.774718 0.412131 0.349345 -0.810310 0.364949 0.430254 -0.736419 0.337528 0.404958 -0.717133 0.364141 0.352764 -0.775050 0.405037 0.390006 -0.763502 0.391880 0.348983 -0.700491 0.352951 0.410432 0.371544 0.380557 -0.00000 1.3865 2.7252 -2.2041 3.7692 -82.5598 -100.6997 -116.3599 -8.8257 -9.0812 -6.1499 17.3134 -0.8266 -16.4868 -8.8257 -9.0812 -6.1499 80.6422 39.4618 71.3567 58.3110 7.7654 -83.1195 -53.4254 28.2826 -79.4737 9.0635 -2950.7203 -1700.5162 -1354.6987 -46.4182 77.0969 -158.4989 -68.3790 -165.1663 -22.3698 -950.3456 -1043.6431 -571.9452 -36.3912 -43.1661 -63.2480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2272095 RMSD=5.916e-09 Dipole=-0.2296066,-0.2688206,-1.440158 Quadrupole=-10.9955918,10.8035115,0.1920803,-11.9908348,0.4329849,2.2155268 PG=C01 [X(H30O15)] 0 -1.3727824556 -0.3070884931 -1.1961651963 0 -2.7145579079 -0.2046544028 0.0147300343 0 0.2157478874 2.5848461477 2.2245089375 0 3.9324676733 -2.5490638811 -0.8970421529 0 4.0655999964 -3.5044923045 -0.8706739357 0 -1.0412334306 3.4274106832 -0.4971859823 0 -0.2816097209 3.2779404806 0.0980026289 0 3.2675166558 -2.4009043901 -1.6062197493 0 -1.8120294784 3.1437145797 0.0362761606 0 -3.2106708902 -0.1576874076 0.8602866025 0 -2.521528823 -0.4209332156 1.5067502821 0 0.8630471784 2.7783852595 1.5051445412 0 1.5865235668 3.2728122349 1.9087042668 0 -0.8420020539 1.9231474288 -2.7675020364 0 -0.9319653372 2.525286449 -1.9887549303 0 -1.3097294991 2.3457637536 -3.4975201256 0 0.9162801078 0.3080586167 0.3404918706 0 1.0605260887 1.1695155841 0.7894040984 0 1.559993991 -0.3457883436 0.7068328531 0 2.4517595145 -1.7281782658 1.3116471321 0 2.9956358411 -2.0440678654 0.5577850931 0 1.6873795374 -2.3386574982 1.3457474592 0 -3.0431581183 2.5221062084 1.2390231818 0 -3.2154667218 1.5590504313 1.0845981584 0 -3.9033730763 2.9330123926 1.3885378506 0 -0.8924174681 -0.7729319533 2.3123573798 0 -0.3299852994 -0.3154562311 1.657170681 0 -0.690444925 -1.7131883043 2.1394412948 0 1.9629897832 -1.9885695101 -2.7374380452 0 2.1191325006 -2.1975381057 -3.6666894901 0 1.8352580493 -1.0084445028 -2.693253885 0 -0.3618711493 -2.8862002699 -1.4369136229 0 0.4780181729 -2.6879868491 -1.8991339936 0 -0.824231246 -2.0220775838 -1.4385199493 0 1.6653991475 0.6885832641 -2.3174654012 0 1.4718011934 0.588819292 -1.3601337826 0 0.8562036556 1.1101891638 -2.6643427106 0 0.0662014955 -3.2060404546 1.2508173546 0 -0.0979823066 -3.154000962 0.2770175659 0 -0.0178221196 -4.1373065992 1.4884572054 0 -1.1395853468 2.0593891801 3.2363472145 0 -1.0855784017 1.0915627728 3.1994780451 0 -1.3299122586 0.379155625 -1.8922839215 0 -1.8688606201 2.2828585234 2.6201187794 0 -0.6127016313 -0.092209445 -0.618080539 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:-1.3728,-.3071,-1.1962;-2.7146,-.2047,.0147;.2157,2.5848,2.2245;3.9325,-2.5491,-.897;4.0656,-3.5045,-.8707;-1.0412,3.4274,-.4972;-.2816,3.2779,.098;3.2675,-2.4009,-1.6062;-1.812,3.1437,.0363;-3.2107,-.1577,.8603;-2.5215,-.4209,1.5068;.863,2.7784,1.5051;1.5865,3.2728,1.9087;-.842,1.9231,-2.7675;-.932,2.5253,-1.9888;-1.3097,2.3458,-3.4975;.9163,.3081,.3405;1.0605,1.1695,.7894;1.56,-.3458,.7068;2.4518,-1.7282,1.3116;2.9956,-2.0441,.5578;1.6874,-2.3387,1.3457;-3.0432,2.5221,1.239;-3.2155,1.5591,1.0846;-3.9034,2.933,1.3885;-.8924,-.7729,2.3124;-.33,-.3155,1.6572;-.6904,-1.7132,2.1394;1.963,-1.9886,-2.7374;2.1191,-2.1975,-3.6667;1.8353,-1.0084,-2.6933;-.3619,-2.8862,-1.4369;.478,-2.688,-1.8991;-.8242,-2.0221,-1.4385;1.6654,.6886,-2.3175;1.4718,.5888,-1.3601;.8562,1.1102,-2.6643;.0662,-3.206,1.2508;-.098,-3.154,.277;-.0178,-4.1373,1.4885;-1.1396,2.0594,3.2363;-1.0856,1.0916,3.1995;-1.3299,.3792,-1.8923;-1.8689,2.2829,2.6201;-.6127,-.0922,-.6181; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF20/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/ CONF20 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 1460.1299616511 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) -0.0504006538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.810282 0.000000 4.752655 4.609895 0.000000 5.767288 7.107076 7.065063 0.000000 6.317067 7.592326 7.841018 0.965020 0.000000 3.813788 4.031621 3.114087 7.785617 8.618035 0.000000 3.964588 4.249075 2.291238 7.259652 8.114059 0.976534 0.000000 5.107307 6.575425 6.988954 0.983384 1.547860 7.332431 6.910134 0.000000 3.690514 3.467938 3.035223 8.141134 8.920075 0.979383 1.537534 7.696907 0.000000 2.762091 0.981478 4.595970 7.735070 8.193988 4.404784 4.578648 7.285780 3.678919 0.000000 2.939104 1.519921 4.128265 7.208414 7.651846 4.584407 4.547909 6.864686 3.920765 0.980882 0.000000 4.670777 4.890718 0.986883 6.601027 7.441465 2.838458 1.881447 6.502853 3.073609 5.062760 4.657359 0.000000 5.586895 5.846299 1.565904 6.875312 7.733215 3.566135 2.601651 6.882695 3.882372 5.990040 5.539081 0.964747 0.000000 2.779349 3.971753 5.145566 6.804032 7.559219 2.730721 3.218792 6.077347 3.208101 4.806383 5.156041 4.679117 5.439323 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1981,.7165,-1.6895;-1.5005,-.4202,-2.2267;-2.476,-.5774,2.276;4.53,-.071,1.5178;5.2869,-.5598,1.1724;-2.9135,2.0364,.6407;-2.5483,1.537,1.3962;4.2622,.5361,.7919;-3.3606,1.3497,.1043;-2.1246,-1.1767,-2.2671;-1.7381,-1.7853,-1.602;-1.9757,.2092,2.6;-2.0287,.1942,3.5631;-.9379,3.2456,-.8055;-1.6904,2.8718,-.2849;-1.2755,4.031,-1.2521;.2261,-.0317,1.0012;-.4574,.0341,1.7033;.9607,-.6022,1.3341;2.287,-1.7161,1.6033;3.1015,-1.1682,1.5872;2.2488,-2.139,.7214;-4.0738,-.1323,-.6979;-3.4352,-.5046,-1.3571;-4.9421,-.1503,-1.1185;-.7715,-2.4689,-.179;-.5339,-1.6139,.2302;.0845,-2.7717,-.54;3.5607,1.5656,-.4728;4.123,2.2738,-.8101;2.7652,2.0071,-.0839;2.3476,-.2625,-2.2302;2.8737,.3279,-1.6531;1.4477,.122,-2.1781;1.3167,2.5209,.7454;.9435,1.6289,.9154;.6414,2.9392,.178;1.9184,-2.6773,-1.008;2.1141,-1.8356,-1.4887;2.4539,-3.3595,-1.4307;-3.2684,-1.8614,1.3486;-2.529,-2.3113,.9105;-.4263,1.6632,-1.5944;-3.661,-1.3033,.6444;-.0881,.4153,-.7647; 0.3684550 0.2217890 0.1986107 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= 6.67D-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= 928 923 927 928 928 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23893248748 -1147.26643227005 -0.027499782568 -1147.26653906290 -0.000106792849 -1147.26655767099 -0.000018608095 -1147.26656758061 -0.000009909620 -1147.26656766343 -0.000000082814 -1147.26656768519 -0.000000021766 -1147.26656768573 -0.000000000540 -1147.26656769 8 1.143206122442e+03 -5.632108773342e+03 1.881542064444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.02690 6.93845 6.94995 6.95249 6.95982 6.96762 6.97823 6.98048 6.99094 6.99916 7.00852 7.01511 7.01729 7.02877 7.03380 7.04421 7.04681 7.04973 7.05566 7.06159 7.07205 7.07701 7.08280 7.09965 7.10502 7.11961 7.13662 7.15162 7.15411 7.17923 7.19968 14.36470 14.37097 14.37337 14.37680 14.37745 14.38166 14.38307 14.38421 14.38656 14.39192 14.39363 14.39621 14.39751 14.40051 14.40106 14.40685 14.41004 14.41320 14.41739 14.42114 14.42382 14.43049 14.43760 14.44358 14.44646 14.44871 14.45413 14.45986 14.46351 14.47047 14.47105 14.47719 14.47827 14.47999 14.48481 14.48814 14.50393 14.50805 14.51226 14.52252 14.52654 14.53085 14.53380 14.57700 14.63346 14.66490 14.66973 14.67216 14.67324 14.67636 14.67731 14.68087 14.68913 14.69132 14.69305 14.69895 14.70772 14.71533 14.72110 14.83588 15.05263 15.05662 15.06285 15.06702 15.06922 15.07068 15.07920 15.07973 15.08484 15.08715 15.08991 15.09370 15.09599 15.10390 15.15051 50.00812 50.02533 50.03250 50.03560 50.04379 50.05250 50.05689 50.06105 50.06696 50.07269 50.08419 50.09146 50.09950 50.10795 50.18974 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 -0.833627 0.402613 0.449063 -0.803962 0.296046 -0.777726 0.369475 0.491902 0.402999 -0.824764 0.385107 -0.763266 0.321087 -0.763100 0.463055 0.310712 -0.984983 0.473415 0.505094 -0.898784 0.465928 0.424881 -0.780474 0.482096 0.310744 -0.852183 0.472822 0.393888 -0.762255 0.300596 0.474804 -0.815501 0.402203 0.402858 -0.880133 0.494221 0.379285 -0.744865 0.449370 0.310380 -0.751912 0.332487 0.385548 0.416968 0.467891 -0.00000 1.2739 2.6686 -2.0331 3.5885 -82.0195 -99.4343 -114.5553 -8.4513 -8.8357 -6.0263 16.6502 -0.7646 -15.8856 -8.4513 -8.8357 -6.0263 76.2716 38.5435 70.4690 56.4220 7.6023 -80.1383 -51.6232 27.1014 -77.4302 9.2086 -2945.0077 -1683.5268 -1336.9670 -43.4397 75.2952 -154.7037 -67.7003 -159.2152 -21.4083 -943.5398 -1026.6387 -565.9286 -36.4705 -43.4479 -60.8715 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2665677 RMSD=6.922e-09 Dipole=-0.2061666,-0.2158484,-1.37992 Quadrupole=-10.6718055,10.3828415,0.288964,-11.5495902,0.4472446,2.1804293 PG=C01 [X(H30O15)] 0 -1.3727824556 -0.3070884931 -1.1961651963 0 -2.7145579079 -0.2046544028 0.0147300343 0 0.2157478874 2.5848461477 2.2245089375 0 3.9324676733 -2.5490638811 -0.8970421529 0 4.0655999964 -3.5044923045 -0.8706739357 0 -1.0412334306 3.4274106832 -0.4971859823 0 -0.2816097209 3.2779404806 0.0980026289 0 3.2675166558 -2.4009043901 -1.6062197493 0 -1.8120294784 3.1437145797 0.0362761606 0 -3.2106708902 -0.1576874076 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