Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF246 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5187,.3938,1.7348;.6874,.0279,4.6404;-3.6511,.7432,-2.0166;4.7418,-.2474,1.239;4.3963,-.5435,.3905;-1.7452,3.2425,-1.5633;-1.6553,4.1896,-1.4161;5.5215,-.7942,1.3781;-2.0379,2.8559,-.7086;1.1296,.4706,3.9096;.4591,.5046,3.1979;-3.6467,.1338,-1.2346;-4.5544,-.1693,-1.126;-1.7438,-1.7622,-1.5294;-2.4694,-1.1002,-1.4539;2.193,-.4294,-.4664;.2808,-.7039,-2.4904;-.598,-1.1245,-2.0795;.2713,.318,-2.371;2.8329,-1.4504,2.895;2.234,-.7563,3.2447;3.4921,-.9773,2.3508;2.2676,-1.2626,-.9814;2.0528,-1.9588,-.3239;1.0722,-1.0222,-1.9217;1.5843,-2.8995,1.0997;2.0472,-2.3859,1.8216;1.8682,-3.8151,1.1867;-3.4755,1.9073,-3.231;-2.8868,2.51,-2.7332;-2.9014,1.4993,-3.8874;.5176,1.7958,-2.0907;-.292,2.324,-1.922;.971,1.7364,-1.2273;1.6708,1.0728,.3282;2.2861,1.4884,.9405;.8761,.8265,.8618;-2.5641,1.8062,.5985;-3.2376,2.1928,1.1681;-3.0376,1.1574,.0276;-.9761,-2.207,1.0369;-.0556,-2.5645,1.0895;-1.273,.9279,1.4061;-1.51,-2.7462,1.6293;-.7346,-.5399,1.5231;-1.5071,-1.9911,-.6023; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521570/Gau-275237.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521570/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF246/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF246 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 6 6 6 6 9 10 10 12 12 12 14 14 14 16 16 17 17 17 19 20 20 20 23 23 24 26 26 26 29 29 32 32 34 35 35 38 38 38 41 41 41 41 11 37 43 45 10 12 29 5 8 22 7 9 30 33 38 11 21 13 15 40 15 18 46 23 35 18 19 25 32 21 22 27 24 25 26 27 28 42 30 31 33 34 35 36 37 39 40 43 42 44 45 46 1.7633 1.7015 0.981 0.9814 0.9621 0.9914 1.6914 0.9628 0.9624 1.825 0.9627 0.9827 1.7913 1.7561 1.757 0.9784 1.7797 0.963 1.7196 1.7355 0.9851 1.422 0.9838 0.9823 1.7779 1.0574 1.0289 1.0253 1.5242 0.9811 0.977 1.6263 0.9814 1.5397 1.7695 0.9996 0.9626 1.6737 0.9785 0.9627 0.9812 0.977 1.8302 0.9625 0.9883 0.9631 0.9855 1.758 0.9889 0.9626 1.7533 1.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 11 37 37 43 5 5 8 7 7 7 9 9 30 2 2 11 3 3 3 13 13 15 15 15 18 18 18 19 21 21 22 16 16 24 24 24 24 27 27 28 3 3 30 19 19 33 32 16 16 16 34 34 36 9 9 9 39 39 40 42 42 42 44 44 45 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 37 43 45 43 45 45 8 22 22 9 30 33 30 33 33 11 21 21 13 15 40 15 40 40 18 46 46 19 25 25 22 27 27 24 25 25 27 28 42 28 42 42 30 31 31 33 34 34 35 34 36 37 36 37 37 39 40 43 40 43 43 44 45 46 45 46 46 87.4286 132.0842 111.1495 108.6613 108.1568 106.0544 104.0901 99.6764 103.8562 106.3738 124.1727 117.938 102.5522 102.6145 100.3748 104.6844 104.5826 100.2226 106.1555 110.0946 102.2728 115.7117 115.7466 106.0037 108.7675 105.1542 105.9587 110.017 107.6097 104.5404 105.5359 110.32 103.7034 103.5223 97.3974 110.4836 100.6809 120.0195 98.5175 106.6663 110.8116 118.6811 96.9556 105.0574 104.4186 114.8433 100.2866 105.2926 161.9054 92.2258 117.4797 105.4826 128.9435 103.9955 106.1488 114.1792 96.0965 114.855 105.7178 116.2611 106.8619 106.3231 101.5825 112.3208 115.9983 118.7457 100.6985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 12 6 1 12 23 14 17 10 4 23 17 20 6 6 1 12 26 1 1 14 12 6 1 12 23 14 17 10 4 23 17 20 6 6 1 12 26 1 1 14 3 9 11 15 16 18 19 21 22 24 25 27 30 33 37 40 42 43 45 46 3 9 11 15 16 18 19 21 22 24 25 27 30 33 37 40 42 43 45 46 29 38 10 14 35 17 32 20 20 26 23 26 29 32 35 38 41 38 41 41 29 38 10 14 35 17 32 20 20 26 23 26 29 32 35 38 41 38 41 41 4 3 4 1 3 1 1 3 3 1 1 1 14 1 6 5 2 14 3 7 4 3 4 1 3 1 1 3 3 1 1 1 14 1 6 5 2 14 3 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2612 169.6741 175.2755 166.7362 181.1617 178.0311 180.4398 179.922 168.3021 174.3136 178.1039 166.0225 177.9503 178.7484 173.7699 176.3047 173.2882 180.2559 173.6414 185.0076 172.7005 184.0726 181.3746 179.4642 176.9063 169.4306 181.5736 174.193 185.9272 187.5786 175.2079 175.5561 180.0652 181.3097 169.3121 170.6556 184.0394 174.1137 183.6494 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 37 37 43 43 45 45 11 11 11 43 43 43 45 45 45 11 11 11 37 37 37 45 45 45 11 11 11 37 37 37 43 43 43 5 5 8 8 7 7 9 9 33 33 7 7 9 9 30 30 7 7 7 30 30 30 33 33 33 2 2 11 11 3 3 13 13 40 40 13 13 15 15 40 40 3 3 3 13 13 13 15 15 15 15 15 46 46 15 15 15 18 18 18 18 18 19 19 18 18 25 25 21 21 21 22 22 22 16 16 16 25 25 25 24 24 24 25 25 25 24 24 24 27 27 27 28 28 28 19 33 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 32 32 34 34 34 10 10 10 10 10 10 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 17 17 17 17 41 41 41 41 41 41 23 23 23 23 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 34 34 35 35 35 2 21 2 21 2 21 16 34 36 16 34 36 16 34 36 9 39 40 9 39 40 9 39 40 42 44 46 42 44 46 42 44 46 21 27 21 27 3 31 3 31 3 31 19 34 19 34 19 34 39 40 43 39 40 43 39 40 43 22 27 22 27 18 46 18 46 18 46 30 31 30 31 30 31 9 39 43 9 39 43 9 39 43 19 25 19 25 42 44 45 42 44 45 16 24 16 24 33 34 33 34 24 28 42 24 28 42 27 28 42 27 28 42 34 36 37 34 36 37 44 45 46 44 45 46 44 45 46 35 35 16 36 37 -165.0245 -58.4763 83.624 -169.8278 -57.6403 48.9079 106.2286 -157.8434 -19.4951 -119.7334 -23.8054 114.5429 -5.3951 90.5328 -131.1188 101.627 -36.7214 -154.7713 -1.5502 -139.8986 102.0515 -115.2043 106.4473 -11.6025 -49.009 65.664 -164.0373 43.8971 158.5701 -71.1312 159.2745 -86.0525 44.2462 -106.4945 9.4951 146.9027 -97.1077 -140.5453 114.4437 -21.2772 -126.2882 82.8994 -22.1116 -177.4089 74.0653 66.5146 -42.0112 -38.8872 -147.413 39.2014 148.085 -102.5232 -93.436 15.4476 124.8394 165.1345 -85.9819 23.4099 -162.5086 85.6486 89.3547 -22.4881 40.605 152.2325 162.1641 -86.2085 -68.5594 43.0681 136.7312 -117.1596 -94.414 11.6951 15.5753 121.6844 -15.7934 99.9778 -131.6095 -130.2604 -14.4891 113.9236 97.8862 -146.3426 -17.9299 21.4706 135.0498 -91.5555 22.0238 -157.8105 75.608 -51.6903 -44.58 -171.1615 61.5403 -92.9856 13.2849 21.9791 128.2497 -23.7289 87.9955 -137.3526 -25.6283 91.6749 -142.9905 -10.5107 -19.9983 105.3362 -122.184 -36.8517 -152.7894 75.2499 -136.8749 107.1874 -24.7734 -140.1806 82.6116 -36.0082 -29.2241 -166.4319 74.9484 168.1395 -70.5472 33.3498 -88.4701 32.8433 136.7403 37.0495 158.3628 -97.7402 -7.1702 112.3216 38.1241 166.8166 -68.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1461.4551846381 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.39D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 33 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00151 0.00239 0.00244 0.00283 0.00309 0.00317 0.00372 0.00389 0.00448 0.00460 0.00552 0.00555 0.00670 0.00708 0.00742 0.00883 0.00985 0.01070 0.01187 0.01328 0.01403 0.01585 0.01754 0.01965 0.02155 0.02212 0.02553 0.02627 0.02762 0.02886 0.03074 0.03288 0.03344 0.03514 0.03533 0.03640 0.03772 0.03889 0.03991 0.04063 0.04124 0.04228 0.04298 0.04427 0.04484 0.04520 0.04598 0.04638 0.04751 0.04855 0.04902 0.05013 0.05121 0.05233 0.05304 0.05520 0.05540 0.05575 0.05682 0.05748 0.05810 0.05873 0.05941 0.06080 0.06142 0.06164 0.06246 0.06407 0.06468 0.06564 0.06631 0.06674 0.06760 0.06800 0.06879 0.07026 0.07158 0.07261 0.07357 0.07516 0.07571 0.07682 0.07774 0.07854 0.08183 0.08243 0.08409 0.08662 0.08814 0.09329 0.09375 0.09815 0.09981 0.10349 0.11579 0.12269 0.12867 0.15233 0.15836 0.32978 0.36270 0.37221 0.37584 0.42256 0.42970 0.43973 0.45526 0.46395 0.46670 0.47248 0.48227 0.48471 0.48700 0.49346 0.49641 0.49845 0.50454 0.50685 0.50905 0.51701 0.53608 0.54828 0.54855 0.54894 0.54922 0.54955 0.54967 0.55002 0.55087 0.56119 0.63625 -4.87866353e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.39986 3.25993 1.85502 1.85606 1.82354 1.86709 3.30799 1.84003 1.82431 3.50968 1.82406 1.85940 3.39003 3.33876 3.37941 1.85151 3.42593 1.82433 3.33001 3.34832 1.86001 2.79983 1.86011 1.86747 3.28430 1.97084 1.94239 1.92071 2.91534 1.85460 1.84996 3.23670 1.85629 3.01922 3.41487 1.87574 1.82364 3.26323 1.85547 1.82415 1.85842 1.85139 3.44661 1.82407 1.86879 1.82470 1.86216 3.37729 1.86500 1.82398 3.36002 3.32513 1.39914 2.37423 1.92857 1.91019 1.91265 1.85362 1.83367 1.70416 1.91707 1.86014 2.11905 2.05482 1.81356 1.85078 1.73783 1.83744 1.93250 1.84173 1.85646 1.90987 1.79611 2.03026 2.06246 1.79277 1.93674 1.84466 1.86655 1.90044 1.86957 1.82324 1.85685 1.90440 1.73863 1.82625 1.65631 1.89879 1.69031 2.11767 1.68274 1.86379 1.96252 2.10530 1.68916 1.93335 1.83820 1.99905 1.74964 1.83782 2.83919 1.59713 1.98127 1.81189 2.31888 1.83631 1.85609 2.01112 1.68423 1.95088 1.84895 2.03734 1.88856 1.85876 1.82881 1.97822 2.04971 2.06454 1.67125 2.99688 2.91953 2.93518 3.10439 3.04021 3.14863 3.09580 3.14354 3.08653 2.99295 2.99915 3.05961 2.97033 3.10780 3.12451 2.99795 3.07968 3.04810 3.16592 3.07658 3.26001 2.99223 3.15636 3.16232 3.20159 3.08750 2.96080 3.21986 2.94281 3.27899 3.28337 2.99499 2.99522 3.12891 3.21343 2.96335 2.96698 3.20413 3.04707 3.20865 -3.10885 -1.07716 1.35035 -2.90113 -1.25155 0.78014 1.83281 -2.80109 -0.26222 -2.07853 -0.42925 2.10962 -0.06669 1.58258 -2.16173 1.65459 -0.72736 -2.81710 0.00420 -2.37775 1.81570 -2.02232 1.87891 -0.21083 -0.74329 1.30986 -2.75997 0.74112 2.79427 -1.27556 2.79092 -1.43911 0.77424 -1.59666 0.35301 2.80996 -1.52355 -2.45041 1.88687 -0.39122 -2.33713 1.49785 -0.44806 -3.03222 1.35971 1.17579 -0.71547 -0.69873 -2.58999 0.58532 2.49827 -1.85955 -1.69107 0.22188 2.14724 2.82637 -1.54387 0.38149 -2.79017 1.62003 1.52492 -0.34806 0.64372 2.64654 2.75595 -1.52441 -1.24873 0.75409 2.51549 -1.88674 -1.50130 0.37966 0.34650 2.22746 -0.27927 1.76785 -2.24529 -2.31629 -0.26916 2.00088 1.67762 -2.55844 -0.28840 0.40407 2.36663 -1.60430 0.35826 -2.80119 1.27177 -0.91619 -0.75885 -2.96907 1.12615 -1.52325 0.32432 0.44546 2.29303 -0.41550 1.52893 -2.37769 -0.43327 1.49372 -2.61923 -0.20429 -0.42184 1.74839 -2.11986 -0.80994 -2.78354 1.16204 -2.52706 1.78253 -0.55507 -2.41896 1.44727 -0.57815 -0.50109 -2.91803 1.33973 2.96560 -1.13144 0.61023 -1.59774 0.58840 2.33008 0.66614 2.85229 -1.68923 -0.24748 1.83193 0.72911 2.90524 -1.09921 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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0.00025 -0.00002 0.00002 0.00013 0.00000 0.00012 -0.00010 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00008 -0.00006 0.00001 -0.00002 0.00012 0.00010 0.00001 -0.00013 -0.00001 -0.00004 0.00007 0.00001 -0.00011 0.00007 -0.00006 0.00000 0.00002 -0.00002 -0.00009 -0.00014 -0.00006 0.00033 -0.00007 -0.00004 0.00002 0.00005 -0.00024 0.00000 0.00020 -0.00004 0.00000 0.00023 0.00003 -0.00007 -0.00007 -0.00009 -0.00024 -0.00006 -0.00012 -0.00004 0.00011 -0.00021 -0.00001 0.00002 -0.00005 -0.00004 0.00019 -0.00010 0.00012 0.00014 -0.00010 -0.00000 -0.00018 0.00017 -0.00007 0.00021 -0.00018 -0.00017 0.00006 -0.00026 0.00002 -0.00009 0.00006 0.00015 0.00010 -0.00012 0.00010 -0.00012 -0.00011 -0.00005 -0.00005 -0.00003 0.00004 -0.00016 -0.00005 0.00006 0.00024 0.00029 -0.00012 -0.00006 0.00016 0.00022 0.00008 -0.00005 0.00026 0.00026 0.00013 0.00044 0.00031 0.00018 0.00049 0.00047 0.00053 0.00045 -0.00002 0.00004 -0.00004 -0.00005 0.00001 -0.00006 -0.00022 -0.00006 -0.00027 -0.00024 -0.00008 -0.00029 -0.00010 0.00006 -0.00015 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00011 -0.00027 -0.00017 -0.00001 0.00008 0.00026 0.00022 0.00012 0.00008 0.00006 0.00002 -0.00020 -0.00017 -0.00025 0.00017 0.00020 0.00012 -0.00009 -0.00006 -0.00014 -0.00024 -0.00022 -0.00027 -0.00026 -0.00007 -0.00009 0.00003 0.00001 -0.00004 -0.00006 0.00037 0.00041 0.00037 0.00041 0.00035 0.00039 -0.00039 -0.00035 -0.00013 -0.00032 -0.00028 -0.00007 -0.00028 -0.00024 -0.00003 0.00007 -0.00002 0.00012 0.00003 -0.00014 -0.00003 0.00011 -0.00009 0.00002 0.00016 -0.00002 0.00002 0.00001 0.00005 0.00027 0.00027 0.00028 0.00028 -0.00006 -0.00003 0.00008 -0.00003 0.00000 0.00012 0.00009 -0.00000 0.00006 0.00010 0.00001 0.00007 -0.00019 -0.00045 -0.00028 -0.00005 -0.00030 -0.00014 0.00000 -0.00000 -0.00000 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00040 -0.00046 0.00027 0.00016 0.00036 3.39993 3.25994 1.85502 1.85605 1.82354 1.86709 3.30796 1.84001 1.82431 3.50995 1.82406 1.85940 3.39009 3.33879 3.37950 1.85150 3.42601 1.82433 3.33002 3.34838 1.86000 2.79992 1.86010 1.86749 3.28428 1.97081 1.94239 1.92072 2.91532 1.85459 1.84994 3.23675 1.85628 3.01914 3.41484 1.87573 1.82364 3.26335 1.85547 1.82414 1.85840 1.85138 3.44691 1.82406 1.86878 1.82469 1.86215 3.37731 1.86498 1.82398 3.36018 3.32526 1.39921 2.37435 1.92832 1.91039 1.91254 1.85363 1.83365 1.70410 1.91711 1.86011 2.11878 2.05480 1.81348 1.85097 1.73808 1.83742 1.93252 1.84186 1.85646 1.91000 1.79601 2.03022 2.06245 1.79279 1.93675 1.84466 1.86652 1.90045 1.86955 1.82322 1.85684 1.90448 1.73856 1.82626 1.65629 1.89891 1.69042 2.11767 1.68261 1.86378 1.96248 2.10537 1.68917 1.93323 1.83827 1.99899 1.74964 1.83784 2.83917 1.59704 1.98112 1.81183 2.31921 1.83624 1.85605 2.01114 1.68428 1.95064 1.84896 2.03753 1.88852 1.85876 1.82904 1.97825 2.04964 2.06447 1.67116 2.99664 2.91946 2.93506 3.10436 3.04032 3.14842 3.09579 3.14355 3.08648 2.99291 2.99934 3.05951 2.97045 3.10794 3.12441 2.99794 3.07950 3.04826 3.16585 3.07679 3.25983 2.99207 3.15642 3.16206 3.20161 3.08741 2.96086 3.22001 2.94291 3.27888 3.28347 2.99487 2.99511 3.12886 3.21338 2.96332 2.96703 3.20398 3.04701 3.20871 -3.10861 -1.07687 1.35024 -2.90120 -1.25139 0.78036 1.83289 -2.80114 -0.26196 -2.07827 -0.42912 2.11006 -0.06639 1.58276 -2.16124 1.65506 -0.72684 -2.81665 0.00418 -2.37771 1.81566 -2.02237 1.87892 -0.21089 -0.74351 1.30980 -2.76023 0.74088 2.79419 -1.27585 2.79082 -1.43906 0.77409 -1.59670 0.35302 2.80994 -1.52353 -2.45040 1.88698 -0.39150 -2.33731 1.49783 -0.44798 -3.03196 1.35993 1.17591 -0.71539 -0.69868 -2.58998 0.58512 2.49811 -1.85980 -1.69090 0.22209 2.14736 2.82627 -1.54392 0.38135 -2.79041 1.61981 1.52465 -0.34832 0.64365 2.64645 2.75599 -1.52439 -1.24877 0.75403 2.51586 -1.88633 -1.50093 0.38006 0.34686 2.22785 -0.27966 1.76750 -2.24543 -2.31661 -0.26945 2.00081 1.67734 -2.55868 -0.28842 0.40414 2.36661 -1.60418 0.35829 -2.80133 1.27174 -0.91608 -0.75894 -2.96905 1.12631 -1.52327 0.32434 0.44547 2.29308 -0.41523 1.52919 -2.37741 -0.43299 1.49366 -2.61925 -0.20421 -0.42187 1.74840 -2.11974 -0.80985 -2.78354 1.16210 -2.52695 1.78254 -0.55500 -2.41915 1.44682 -0.57843 -0.50113 -2.91834 1.33959 2.96560 -1.13144 0.61023 -1.59768 0.58846 2.33013 0.66617 2.85231 -1.68921 -0.24789 1.83147 0.72938 2.90540 -1.09885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001232 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.426723e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 6 6 6 6 9 10 10 12 12 12 14 14 14 16 16 17 17 17 19 20 20 20 23 23 24 26 26 26 29 29 32 32 34 35 35 38 38 38 41 41 41 41 11 37 43 45 10 12 29 5 8 22 7 9 30 33 38 11 21 13 15 40 15 18 46 23 35 18 19 25 32 21 22 27 24 25 26 27 28 42 30 31 33 34 35 36 37 39 40 43 42 44 45 46 1.7991 1.7251 0.9816 0.9822 0.965 0.988 1.7505 0.9737 0.9654 1.8572 0.9652 0.984 1.7939 1.7668 1.7883 0.9798 1.8129 0.9654 1.7622 1.7719 0.9843 1.4816 0.9843 0.9882 1.738 1.0429 1.0279 1.0164 1.5427 0.9814 0.979 1.7128 0.9823 1.5977 1.8071 0.9926 0.965 1.7268 0.9819 0.9653 0.9834 0.9797 1.8239 0.9653 0.9889 0.9656 0.9854 1.7872 0.9869 0.9652 1.778 1.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 11 37 37 43 5 5 8 7 7 7 9 9 30 2 2 11 3 3 3 13 13 15 15 15 18 18 18 19 21 21 22 16 16 24 24 24 24 27 27 28 3 3 30 19 19 33 32 16 16 16 34 34 36 9 9 9 39 39 40 42 42 42 44 44 45 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 37 43 45 43 45 45 8 22 22 9 30 33 30 33 33 11 21 21 13 15 40 15 40 40 18 46 46 19 25 25 22 27 27 24 25 25 27 28 42 28 42 42 30 31 31 33 34 34 35 34 36 37 36 37 37 39 40 43 40 43 43 44 45 46 45 46 46 80.165 136.0334 110.4988 109.4458 109.5868 106.2048 105.0614 97.641 109.84 106.5782 121.4128 117.7326 103.9092 106.0417 99.5704 105.2778 110.7243 105.5235 106.3671 109.4275 102.9097 116.3252 118.1702 102.7183 110.9671 105.691 106.9452 108.8873 107.1183 104.4638 106.3895 109.1144 99.6159 104.6364 94.8997 108.7925 96.8477 121.3333 96.414 106.7874 112.444 120.6247 96.782 110.7726 105.3212 114.5369 100.2469 105.2994 162.6734 91.5089 113.5184 103.8135 132.8622 105.2129 106.3464 115.2289 96.4991 111.7771 105.9373 116.731 108.2068 106.4992 104.7829 113.3438 117.4399 118.2894 95.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 6 1 12 23 14 17 10 4 23 17 20 6 6 1 12 26 1 1 14 12 6 1 12 23 14 17 10 4 23 17 20 6 6 1 12 26 1 1 3 9 11 15 16 18 19 21 22 24 25 27 30 33 37 40 42 43 45 46 3 9 11 15 16 18 19 21 22 24 25 27 30 33 37 40 42 43 45 29 38 10 14 35 17 32 20 20 26 23 26 29 32 35 38 41 38 41 41 29 38 10 14 35 17 32 20 20 26 23 26 29 32 35 38 41 38 41 4 3 4 1 3 1 1 3 3 1 1 1 14 1 6 5 2 14 3 7 4 3 4 1 3 1 1 3 3 1 1 1 14 1 6 5 2 14 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2766 168.1735 177.8686 174.1909 180.4031 177.3764 180.1114 176.8452 171.4833 171.8384 175.3027 170.1871 178.064 179.0214 171.7697 176.4526 174.643 181.394 176.2753 186.7848 171.4424 180.8459 181.1877 183.4376 176.9007 169.6414 184.4843 168.6108 187.8725 188.123 171.6003 171.6134 179.2735 184.1159 169.7875 169.9957 183.5834 174.5841 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 37 37 43 43 45 45 11 11 11 43 43 43 45 45 45 11 11 11 37 37 37 45 45 45 11 11 11 37 37 37 43 43 43 5 5 8 8 7 7 9 9 33 33 7 7 9 9 30 30 7 7 7 30 30 30 33 33 33 2 2 11 11 3 3 13 13 40 40 13 13 15 15 40 40 3 3 3 13 13 13 15 15 15 15 15 46 46 15 15 15 18 18 18 18 18 19 19 18 18 25 25 21 21 21 22 22 22 16 16 16 25 25 25 24 24 24 25 25 25 24 24 24 27 27 27 28 28 28 19 33 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 32 32 34 34 10 10 10 10 10 10 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 17 17 17 17 41 41 41 41 41 41 23 23 23 23 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 34 34 35 35 2 21 2 21 2 21 16 34 36 16 34 36 16 34 36 9 39 40 9 39 40 9 39 40 42 44 46 42 44 46 42 44 46 21 27 21 27 3 31 3 31 3 31 19 34 19 34 19 34 39 40 43 39 40 43 39 40 43 22 27 22 27 18 46 18 46 18 46 30 31 30 31 30 31 9 39 43 9 39 43 9 39 43 19 25 19 25 42 44 45 42 44 45 16 24 16 24 33 34 33 34 24 28 42 24 28 42 27 28 42 27 28 42 34 36 37 34 36 37 44 45 46 44 45 46 44 45 46 35 35 16 36 -178.1241 -61.7165 77.3696 -166.2228 -71.7086 44.699 105.0126 -160.4907 -15.0244 -119.0909 -24.5942 120.8721 -3.8213 90.6754 -123.8582 94.8008 -41.6749 -161.4082 0.2408 -136.2349 104.0318 -115.8707 107.6537 -12.0796 -42.5873 75.0496 -158.1344 42.4631 160.1 -73.084 159.9079 -82.4552 44.3608 -91.4817 20.2261 160.999 -87.2932 -140.398 108.1097 -22.4155 -133.9078 85.8203 -25.672 -173.7334 77.9054 67.3679 -40.9934 -40.0345 -148.3958 33.5364 143.1406 -106.5445 -96.8911 12.713 123.028 161.9389 -88.457 21.8579 -159.865 92.8211 87.3715 -19.9423 36.8823 151.6357 157.9046 -87.342 -71.5472 43.2062 144.1269 -108.1023 -86.0181 21.7527 19.8532 127.624 -16.0012 101.2906 -128.6458 -132.7136 -15.4219 114.6418 96.1206 -146.5876 -16.5239 23.1516 135.5981 -91.9198 20.5267 -160.4965 72.8671 -52.4939 -43.4789 -170.1152 64.5238 -87.2758 18.5823 25.5227 131.3808 -23.8062 87.601 -136.2318 -24.8246 85.584 -150.0706 -11.7051 -24.1698 100.1756 -121.459 -46.4064 -159.485 66.5802 -144.7897 102.1317 -31.8031 -138.5964 82.9226 -33.1257 -28.7101 -167.191 76.7607 169.9165 -64.8268 34.9637 -91.5436 33.7131 133.5036 38.1672 163.4239 -96.7856 -14.1797 104.9618 41.7748 166.458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0495205376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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3.224805 2.332202 4.150705 4.768587 3.379626 3.451121 3.459023 4.186317 3.669693 4.159445 4.129460 3.607326 4.492692 3.961189 3.630301 3.963290 3.469493 3.531422 4.347707 6.059416 5.658789 6.339458 4.518747 4.516402 3.998883 3.161158 3.708562 2.253132 3.157525 3.769387 3.302705 1.778046 2.242974 1.570488 2.382176 0.000000 3.410625 6.119634 3.796818 6.456910 5.697600 5.272251 6.195497 7.071244 4.849740 5.707689 4.889948 3.148736 3.662254 0.984328 1.568995 3.940973 2.954969 2.003542 3.443788 5.678618 5.539791 5.877455 3.883605 3.568982 3.094428 3.703951 4.380266 4.308619 5.145630 5.136290 5.156356 4.560530 4.664178 4.523818 4.497200 5.338648 3.963414 4.101144 4.860625 3.584465 1.759585 2.333742 3.475555 2.374354 2.623946 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2736,1.7751,-.6685;2.9483,3.285,-1.7167;-4.2104,.4014,.9152;4.2608,-1.9966,-.902;3.5331,-2.2023,-.2885;-3.3644,-.4461,-2.0836;-3.6284,-.4471,-3.0121;5.0391,-2.4205,-.5191;-3.0578,.4664,-1.8799;2.7079,2.3591,-1.8433;1.8081,2.2719,-1.4656;-3.6028,1.096,1.2682;-4.1426,1.6737,1.8221;-1.4365,-.1062,2.452;-2.2249,.3262,2.0517;1.6026,-1.4275,-.1612;-.7304,-2.1683,1.1799;-1.0484,-1.314,1.6866;-1.0684,-2.1252,.2102;4.3394,.7483,-.2488;3.7624,1.2794,-.8389;4.3279,-.1653,-.6004;1.8091,-1.9015,.681;2.2055,-1.2152,1.2614;.2811,-2.109,1.099;2.9744,.234,2.0191;3.5339,.4917,1.2408;3.5693,.1493,2.7742;-5.083,-.8382,.0399;-4.5394,-.8078,-.7771;-4.9182,-1.7085,.4236;-1.3025,-2.0947,-1.3144;-2.0487,-1.5223,-1.6017;-.4917,-1.6283,-1.6059;1.0462,-.6479,-1.6114;1.7401,-.5186,-2.2698;.7798,.2545,-1.307;-2.4563,1.9445,-1.0727;-2.8307,2.7728,-1.3985;-2.885,1.778,-.2013;.655,1.6216,2.0579;1.5331,1.1779,2.1364;-.6847,1.8993,-.8412;.7129,2.4368,2.5714;.3782,1.7733,.3081;-.7012,.5415,2.3581; 0.4100139 0.1842473 0.1810784 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.55D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 -1.13159798e+00 2.81396341e+00 6.96595295e-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 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.001044285 0.000969081 0.000914146 -0.001212763 -0.000887985 0.003186272 -0.000293326 0.000110470 0.000089009 -0.001562673 0.001904254 0.002465788 -0.002568237 -0.000502642 -0.004298907 0.000033465 -0.000870529 -0.002067111 0.000326494 0.002603752 0.000045072 0.003658996 -0.001441404 0.000945708 -0.000785041 -0.000422710 0.001959839 0.002828531 0.000938838 0.000341446 -0.002267251 0.000229757 -0.002963348 0.000538065 -0.000088604 0.000324702 -0.002395226 -0.001131508 0.000471077 -0.001716283 -0.002076868 -0.000666043 -0.001126207 0.000778130 0.000163873 0.000055974 0.001767627 0.000755836 0.000565864 0.000422407 -0.001299597 0.002189148 0.001127458 -0.001365133 -0.000200732 -0.002379103 -0.000117673 0.000416252 -0.001124665 0.001646011 -0.000857980 0.001405476 0.001092127 0.002026369 0.001225136 -0.000932759 0.002357589 -0.000339633 -0.001008063 -0.000151856 -0.001215388 0.000732223 -0.001279489 0.000326587 -0.000500270 0.000045134 -0.000032521 -0.000742996 -0.000056772 -0.000660454 -0.000189064 0.000550327 -0.002501366 0.000076473 -0.002365298 0.000141289 -0.000646098 0.002124404 0.001847467 0.001607546 0.000962078 -0.001171830 -0.003077253 0.000691501 0.001114227 -0.002002528 -0.001425856 0.001454033 -0.000028950 0.001770559 -0.000758822 0.002398923 0.000500939 0.000074779 -0.002962653 0.001884277 0.000927507 0.001583204 -0.000807499 -0.000032630 0.001508661 0.001517202 0.000338777 0.000416366 -0.001581133 0.001261900 0.001758543 -0.000767877 -0.001050215 -0.001084271 -0.000859282 0.000927173 -0.001038592 0.001158478 -0.000415046 0.000093380 -0.001027765 0.000620995 -0.000633964 -0.001842030 -0.001413903 0.001486289 -0.000524367 -0.001558825 -0.000329287 0.000429014 -0.000440467 0.001892047 0.004298907 0.001419231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67093517845 -1147.67093822697 -0.000003048523 -1147.67093820294 0.000000024023 -1147.67093827899 -0.000000076043 -1147.67093827969 -0.000000000701 -1147.67093827975 -0.000000000057 -1147.67093828 6 1.143713629647e+03 -5.600572310686e+03 1.855302766221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38131.100S Tue Nov 5 15:56:17 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.829968 0.315426 0.445085 -0.637603 0.322126 -0.745946 0.349483 0.321236 0.395324 -0.739862 0.423740 -0.777941 0.341576 -0.760855 0.426788 0.353855 -0.714451 0.527016 0.479658 -0.792242 0.406246 0.396507 -0.721036 0.403581 0.458066 -0.794150 0.441703 0.350392 -0.683627 0.387046 0.307969 -0.780221 0.452052 0.360515 -0.712785 0.337284 0.402258 -0.726791 0.341810 0.415200 -0.754269 0.428897 0.433674 0.347786 0.407253 0.392193 1.00000 -19.17145 -19.13616 -19.13609 -19.13549 -19.13415 -19.13256 -19.13219 -19.13055 -19.12801 -19.12737 -19.12607 -19.12561 -19.12550 -19.12190 -19.11546 -1.07601 -1.03668 -1.03280 -1.02882 -1.02380 -1.02373 -1.02084 -1.01719 -1.01623 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1.41115 1.42060 1.42361 1.43243 1.44314 1.44872 1.45635 1.46505 1.48141 1.49114 1.49407 1.49998 1.51314 1.52429 1.53298 1.53961 1.55767 1.57027 1.57273 1.57568 1.58115 1.58943 1.60034 1.61545 1.62784 1.63467 1.63838 1.64193 1.65660 1.66293 1.67559 1.68734 1.70176 1.70890 1.71714 1.72707 1.74104 1.75176 1.75929 1.77144 1.77521 1.77880 1.78484 1.79463 1.81336 1.82801 1.84331 1.85133 1.85820 1.86364 1.89401 2.01844 2.02363 2.02546 2.03142 2.04354 2.04632 2.05319 2.05490 2.07947 2.19613 2.21577 2.23894 2.24900 2.25423 2.25951 2.27543 2.29355 2.30161 2.30335 2.31571 2.33351 2.34552 2.35213 2.37152 2.38307 2.39413 2.40925 2.42996 2.45049 2.47284 2.48630 2.51693 2.56903 2.57909 2.58230 2.59502 2.59650 2.60031 2.60866 2.61911 2.63609 2.67829 2.68787 2.69462 2.70709 2.71495 2.72286 2.72831 2.74140 2.74518 2.76017 2.77279 2.78723 2.79056 2.80475 2.82743 2.83278 2.84208 2.86226 2.88638 2.89481 2.90851 2.95571 3.07290 3.07533 3.07982 3.08037 3.09073 3.09529 3.10141 3.10179 3.10949 3.11103 3.11380 3.11848 3.12418 3.13284 3.13993 3.14335 3.14602 3.15254 3.15755 3.16224 3.16609 3.17754 3.18859 3.19394 3.19514 3.20353 3.21588 3.21921 3.28124 3.28628 3.29149 3.30068 3.30451 3.30560 3.31101 3.31779 3.32312 3.32373 3.32792 3.33976 3.34675 3.34826 3.35841 3.38929 3.52843 3.67826 3.68487 3.69622 3.69988 3.71206 3.71834 3.72103 3.73206 3.73789 3.74578 3.75324 3.75832 3.76660 3.78207 3.88376 3.89703 3.90052 3.91414 3.91518 3.92256 3.92562 3.93245 3.93559 3.93931 3.94254 3.95266 3.96024 3.96910 3.97349 3.99004 4.98120 4.99916 5.00309 5.00691 5.02464 5.03296 5.03944 5.04304 5.05387 5.06338 5.08543 5.09721 5.12679 5.13901 5.20289 5.35656 5.37717 5.38778 5.40108 5.42316 5.43282 5.45807 5.45961 5.47187 5.47611 5.47933 5.48238 5.51237 5.54757 5.63708 5.64270 5.64906 5.65262 5.66038 5.66367 5.67671 5.68124 5.68669 5.71365 5.72229 5.73353 5.74624 5.76096 5.77151 5.78218 49.87028 49.87965 49.88045 49.88614 49.90207 49.90934 49.92309 49.92601 49.92894 49.93722 49.94314 49.95162 49.95641 49.96772 49.98652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.819022 0.323533 0.429181 -0.688764 0.356607 -0.731723 0.347135 0.321762 0.386657 -0.740715 0.408367 -0.759962 0.344120 -0.773715 0.424781 0.402512 -0.686788 0.522725 0.481193 -0.787985 0.414789 0.388929 -0.782901 0.411079 0.475789 -0.770270 0.416751 0.353181 -0.708388 0.395465 0.314909 -0.776504 0.446682 0.358448 -0.723356 0.343510 0.405900 -0.717659 0.341815 0.401939 -0.740020 0.414326 0.432568 0.348784 0.398976 0.395358 1.00000 -1.74558007e+00 2.80082584e+00 1.00975636e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4368 7.1190 2.5665 8.7723 -64.1205 -79.5824 -81.8284 -17.2129 22.7378 3.3127 11.0566 -4.4053 -6.6513 -17.2129 22.7378 3.3127 -30.0599 111.0982 -5.1674 -11.9552 -8.7399 53.4788 -24.6073 40.7053 18.1943 -2.6591 -4892.3383 -1304.1279 -1256.4285 -492.6728 223.4066 -31.9992 -47.9490 314.5556 101.0401 -688.4508 -756.1704 -439.5018 -21.2255 -2.5258 -26.7228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6709383 7.009E-9 8.402E-6 8.9421545,8.0593645,-17.0015191,-14.7173709,-5.5093441,-6.5619498 C01 [X(H31O15)] -3.2415164 -0.503697 1.0724475 -0.000015279 0.000003018 -0.000017375 -0.000004581 0.000002800 0.000001140 -0.000000009 -0.000000536 -0.000006517 -0.000014020 0.000006446 -0.000004407 0.000008551 0.000005550 0.000021016 0.000011418 -0.000014574 -0.000012868 -0.000002019 -0.000003647 -0.000009952 -0.000002846 0.000000304 0.000013809 -0.000005302 -0.000001363 -0.000006096 -0.000010328 0.000014318 -0.000005056 -0.000004697 0.000001798 0.000003968 0.000005170 -0.000009758 -0.000019996 0.000005669 -0.000004507 -0.000004913 0.000000862 0.000002500 0.000012496 0.000003741 -0.000011507 -0.000001069 -0.000006232 0.000008011 0.000005177 0.000006801 0.000001577 0.000007250 0.000006715 -0.000004829 -0.000012371 0.000006973 -0.000012204 0.000001951 -0.000004753 0.000008531 -0.000005532 -0.000004233 0.000009850 0.000008359 -0.000002585 0.000004299 0.000016786 -0.000000366 -0.000016128 -0.000000096 0.000007607 0.000006369 0.000007710 0.000002503 0.000003540 0.000012936 0.000000427 0.000014672 -0.000001163 -0.000007708 -0.000010488 0.000012756 0.000006127 0.000002742 0.000019411 0.000019632 -0.000002423 -0.000009040 -0.000007229 -0.000006386 -0.000007136 -0.000001734 -0.000015347 -0.000005604 -0.000008042 0.000006519 0.000003085 0.000010317 -0.000003108 -0.000007570 0.000000757 -0.000015798 -0.000007952 0.000006289 0.000012210 -0.000005911 -0.000008538 -0.000002663 0.000010204 0.000009440 0.000002924 0.000002297 -0.000014315 0.000002942 -0.000001357 -0.000003476 -0.000000282 -0.000015470 0.000006513 0.000001053 -0.000001337 0.000012364 -0.000010003 0.000001877 -0.000006725 -0.000000630 0.000004945 0.000000834 -0.000000386 -0.000006644 -0.000001581 0.000004639 0.000004172 -0.000001575 0.000015292 0.000009216 -0.000000538 0.000004662 -0.000005130 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6407,.4036,1.7676;.8028,.2708,4.6713;-3.6931,.6987,-2.1178;4.6912,-.5659,.8683;4.0936,-.8494,.1538;-1.7717,3.2279,-1.5362;-1.734,4.1853,-1.4197;5.4385,-1.1757,.8272;-2.1225,2.8564,-.6953;1.1926,.5475,3.833;.4542,.5368,3.189;-3.7237,.0944,-1.3368;-4.6198,-.2633,-1.3045;-1.6612,-1.7108,-1.5017;-2.4167,-1.0817,-1.4542;2.1235,-.3131,-.2636;.4169,-.6364,-2.4483;-.4583,-1.0532,-2.0639;.3825,.3833,-2.3236;2.9768,-1.4092,2.9461;2.3751,-.69,3.2358;3.5934,-1.0097,2.2991;2.3418,-1.1332,-.7699;2.0949,-1.8694,-.1684;1.1806,-.9397,-1.8502;1.6421,-2.9658,1.1949;2.1226,-2.4715,1.909;1.9538,-3.8785,1.2296;-3.4123,1.9263,-3.3337;-2.801,2.4798,-2.8007;-2.8757,1.5765,-4.0558;.579,1.8793,-2.0021;-.2553,2.3775,-1.8506;1.0046,1.8141,-1.1221;1.6146,1.1761,.4739;2.2426,1.5195,1.1215;.8031,.9238,.9797;-2.7336,1.7738,.5903;-3.4218,2.1507,1.153;-3.1911,1.1379,-.0075;-.9625,-2.2505,1.0936;-.0483,-2.6138,1.1722;-1.4053,.9082,1.4151;-1.5278,-2.8096,1.6409;-.8118,-.5393,1.5524;-1.4507,-1.945,-.5691; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF246 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6407,.4036,1.7676;.8028,.2708,4.6713;-3.6931,.6987,-2.1178;4.6912,-.5659,.8683;4.0936,-.8494,.1538;-1.7717,3.2279,-1.5362;-1.734,4.1853,-1.4197;5.4385,-1.1757,.8272;-2.1225,2.8564,-.6953;1.1925,.5475,3.833;.4542,.5368,3.189;-3.7237,.0944,-1.3368;-4.6198,-.2633,-1.3045;-1.6612,-1.7108,-1.5017;-2.4167,-1.0817,-1.4542;2.1235,-.3131,-.2636;.4169,-.6364,-2.4483;-.4583,-1.0532,-2.0639;.3825,.3833,-2.3236;2.9768,-1.4092,2.9461;2.3751,-.69,3.2358;3.5934,-1.0097,2.2991;2.3418,-1.1332,-.7699;2.0949,-1.8694,-.1684;1.1806,-.9397,-1.8502;1.6421,-2.9658,1.1949;2.1226,-2.4715,1.909;1.9538,-3.8785,1.2296;-3.4123,1.9263,-3.3337;-2.801,2.4798,-2.8007;-2.8757,1.5765,-4.0558;.579,1.8793,-2.0021;-.2553,2.3775,-1.8506;1.0046,1.8141,-1.1221;1.6146,1.1761,.4739;2.2426,1.5195,1.1215;.8031,.9238,.9797;-2.7336,1.7738,.5903;-3.4218,2.1507,1.153;-3.1911,1.1379,-.0075;-.9625,-2.2505,1.0936;-.0483,-2.6138,1.1722;-1.4053,.9082,1.4151;-1.5278,-2.8096,1.6409;-.8118,-.5393,1.5524;-1.4507,-1.945,-.5691; Optimization 14H2OH3O CONF246 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF246/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 6 6 6 6 9 10 10 12 12 12 14 14 14 16 16 17 17 17 19 20 20 20 23 23 24 26 26 26 29 29 32 32 34 35 35 38 38 38 41 41 41 41 11 37 43 45 10 12 29 5 8 22 7 9 30 33 38 11 21 13 15 40 15 18 46 23 35 18 19 25 32 21 22 27 24 25 26 27 28 42 30 31 33 34 35 36 37 39 40 43 42 44 45 46 1.7991 1.7251 0.9816 0.9822 0.965 0.988 1.7505 0.9737 0.9654 1.8572 0.9652 0.984 1.7939 1.7668 1.7883 0.9798 1.8129 0.9654 1.7622 1.7719 0.9843 1.4816 0.9843 0.9882 1.738 1.0429 1.0279 1.0164 1.5427 0.9814 0.979 1.7128 0.9823 1.5977 1.8071 0.9926 0.965 1.7268 0.9819 0.9653 0.9834 0.9797 1.8239 0.9653 0.9889 0.9656 0.9854 1.7872 0.9869 0.9652 1.778 1.7596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 11 11 37 37 43 5 5 8 7 7 7 9 9 30 2 2 11 3 3 3 13 13 15 15 15 18 18 18 19 21 21 22 16 16 24 24 24 24 27 27 28 3 3 30 19 19 33 32 16 16 16 34 34 36 9 9 9 39 39 40 42 42 42 44 44 45 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 37 43 45 43 45 45 8 22 22 9 30 33 30 33 33 11 21 21 13 15 40 15 40 40 18 46 46 19 25 25 22 27 27 24 25 25 27 28 42 28 42 42 30 31 31 33 34 34 35 34 36 37 36 37 37 39 40 43 40 43 43 44 45 46 45 46 46 80.165 136.0334 110.4988 109.4458 109.5868 106.2048 105.0614 97.641 109.84 106.5782 121.4128 117.7326 103.9092 106.0417 99.5704 105.2778 110.7243 105.5235 106.3671 109.4275 102.9097 116.3252 118.1702 102.7183 110.9671 105.691 106.9452 108.8873 107.1183 104.4638 106.3895 109.1144 99.6159 104.6364 94.8997 108.7925 96.8477 121.3333 96.414 106.7874 112.444 120.6247 96.782 110.7726 105.3212 114.5369 100.2469 105.2994 162.6734 91.5089 113.5184 103.8135 132.8622 105.2129 106.3464 115.2289 96.4991 111.7771 105.9373 116.731 108.2068 106.4992 104.7829 113.3438 117.4399 118.2894 95.7556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 12 6 1 12 23 14 17 10 4 23 17 20 6 6 1 12 26 1 1 14 12 6 1 12 23 14 17 10 4 23 17 20 6 6 1 12 26 1 1 14 3 9 11 15 16 18 19 21 22 24 25 27 30 33 37 40 42 43 45 46 3 9 11 15 16 18 19 21 22 24 25 27 30 33 37 40 42 43 45 46 29 38 10 14 35 17 32 20 20 26 23 26 29 32 35 38 41 38 41 41 29 38 10 14 35 17 32 20 20 26 23 26 29 32 35 38 41 38 41 41 4 3 4 1 3 1 1 3 3 1 1 1 14 1 6 5 2 14 3 7 4 3 4 1 3 1 1 3 3 1 1 1 14 1 6 5 2 14 3 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2766 168.1735 177.8686 174.1909 180.4031 177.3764 180.1114 176.8452 171.4833 171.8384 175.3027 170.1871 178.064 179.0214 171.7697 176.4526 174.643 181.394 176.2753 186.7848 171.4424 180.8459 181.1877 183.4376 176.9007 169.6414 184.4843 168.6108 187.8725 188.123 171.6003 171.6134 179.2735 184.1159 169.7875 169.9957 183.5834 174.5841 183.8421 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 37 37 43 43 45 45 11 11 11 43 43 43 45 45 45 11 11 11 37 37 37 45 45 45 11 11 11 37 37 37 43 43 43 5 5 8 8 7 7 9 9 33 33 7 7 9 9 30 30 7 7 7 30 30 30 33 33 33 2 2 11 11 3 3 13 13 40 40 13 13 15 15 40 40 3 3 3 13 13 13 15 15 15 15 15 46 46 15 15 15 18 18 18 18 18 19 19 18 18 25 25 21 21 21 22 22 22 16 16 16 25 25 25 24 24 24 25 25 25 24 24 24 27 27 27 28 28 28 19 33 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 32 32 34 34 34 10 10 10 10 10 10 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 17 17 17 17 41 41 41 41 41 41 23 23 23 23 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 34 34 35 35 35 2 21 2 21 2 21 16 34 36 16 34 36 16 34 36 9 39 40 9 39 40 9 39 40 42 44 46 42 44 46 42 44 46 21 27 21 27 3 31 3 31 3 31 19 34 19 34 19 34 39 40 43 39 40 43 39 40 43 22 27 22 27 18 46 18 46 18 46 30 31 30 31 30 31 9 39 43 9 39 43 9 39 43 19 25 19 25 42 44 45 42 44 45 16 24 16 24 33 34 33 34 24 28 42 24 28 42 27 28 42 27 28 42 34 36 37 34 36 37 44 45 46 44 45 46 44 45 46 35 35 16 36 37 -178.1241 -61.7165 77.3696 -166.2228 -71.7086 44.699 105.0126 -160.4907 -15.0244 -119.0909 -24.5942 120.8721 -3.8213 90.6754 -123.8582 94.8008 -41.6749 -161.4082 0.2408 -136.2349 104.0318 -115.8707 107.6537 -12.0796 -42.5873 75.0496 -158.1344 42.4631 160.1 -73.084 159.9079 -82.4552 44.3608 -91.4817 20.2261 160.999 -87.2932 -140.398 108.1097 -22.4155 -133.9078 85.8203 -25.672 -173.7334 77.9054 67.3679 -40.9934 -40.0345 -148.3958 33.5364 143.1406 -106.5445 -96.8911 12.713 123.028 161.9389 -88.457 21.8579 -159.865 92.8211 87.3715 -19.9423 36.8823 151.6357 157.9046 -87.342 -71.5472 43.2062 144.1269 -108.1023 -86.0181 21.7527 19.8532 127.624 -16.0012 101.2906 -128.6458 -132.7136 -15.4219 114.6418 96.1206 -146.5876 -16.5239 23.1516 135.5981 -91.9198 20.5267 -160.4965 72.8671 -52.4939 -43.4789 -170.1152 64.5238 -87.2758 18.5823 25.5227 131.3808 -23.8062 87.601 -136.2318 -24.8246 85.584 -150.0706 -11.7051 -24.1698 100.1756 -121.459 -46.4064 -159.485 66.5802 -144.7897 102.1317 -31.8031 -138.5964 82.9226 -33.1257 -28.7101 -167.191 76.7607 169.9165 -64.8268 34.9637 -91.5436 33.7131 133.5036 38.1672 163.4239 -96.7856 -14.1797 104.9618 41.7748 166.458 -62.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00051 0.00067 0.00070 0.00092 0.00106 0.00124 0.00143 0.00149 0.00162 0.00172 0.00197 0.00214 0.00230 0.00257 0.00269 0.00274 0.00307 0.00328 0.00330 0.00373 0.00404 0.00427 0.00453 0.00497 0.00500 0.00527 0.00547 0.00552 0.00592 0.00616 0.00642 0.00673 0.00690 0.00732 0.00737 0.00778 0.00796 0.00801 0.00861 0.00900 0.00920 0.00954 0.00965 0.00998 0.01038 0.01093 0.01106 0.01118 0.01137 0.01188 0.01215 0.01224 0.01247 0.01272 0.01308 0.01346 0.01372 0.01376 0.01436 0.01451 0.01473 0.01502 0.01529 0.01581 0.01583 0.01671 0.01692 0.01735 0.01815 0.01916 0.01973 0.02012 0.02052 0.02080 0.02143 0.02215 0.02296 0.02433 0.02734 0.02873 0.03031 0.03388 0.03636 0.03909 0.03935 0.03960 0.04177 0.04269 0.04427 0.04831 0.04902 0.05175 0.05287 0.05543 0.05764 0.06299 0.06367 0.07562 0.10806 0.26787 0.28289 0.29917 0.31720 0.36406 0.37095 0.38466 0.40188 0.41601 0.41748 0.42665 0.43500 0.43854 0.43913 0.44548 0.44994 0.45148 0.45641 0.46101 0.46477 0.47102 0.47976 0.50060 0.52496 0.52637 0.52660 0.52665 0.52683 0.52687 0.52690 0.52709 0.52739 Angle between quadratic step and forces= 70.71 degrees. 1 2 3 0.00123914 0.00000164 0.00000000 0.00000104 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.39986 3.25993 1.85502 1.85606 1.82354 1.86709 3.30799 1.84003 1.82431 3.50968 1.82406 1.85940 3.39003 3.33876 3.37941 1.85151 3.42593 1.82433 3.33001 3.34832 1.86001 2.79983 1.86011 1.86747 3.28430 1.97084 1.94239 1.92071 2.91534 1.85460 1.84996 3.23670 1.85629 3.01922 3.41487 1.87574 1.82364 3.26323 1.85547 1.82415 1.85842 1.85139 3.44661 1.82407 1.86879 1.82470 1.86216 3.37729 1.86500 1.82398 3.36002 3.32513 1.39914 2.37423 1.92857 1.91019 1.91265 1.85362 1.83367 1.70416 1.91707 1.86014 2.11905 2.05482 1.81356 1.85078 1.73783 1.83744 1.93250 1.84173 1.85646 1.90987 1.79611 2.03026 2.06246 1.79277 1.93674 1.84466 1.86655 1.90044 1.86957 1.82324 1.85685 1.90440 1.73863 1.82625 1.65631 1.89879 1.69031 2.11767 1.68274 1.86379 1.96252 2.10530 1.68916 1.93335 1.83820 1.99905 1.74964 1.83782 2.83919 1.59713 1.98127 1.81189 2.31888 1.83631 1.85609 2.01112 1.68423 1.95088 1.84895 2.03734 1.88856 1.85876 1.82881 1.97822 2.04971 2.06454 1.67125 2.99688 2.91953 2.93518 3.10439 3.04021 3.14863 3.09580 3.14354 3.08653 2.99295 2.99915 3.05961 2.97033 3.10780 3.12451 2.99795 3.07968 3.04810 3.16592 3.07658 3.26001 2.99223 3.15636 3.16232 3.20159 3.08750 2.96080 3.21986 2.94281 3.27899 3.28337 2.99499 2.99522 3.12891 3.21343 2.96335 2.96698 3.20413 3.04707 3.20865 -3.10885 -1.07716 1.35035 -2.90113 -1.25155 0.78014 1.83281 -2.80109 -0.26222 -2.07853 -0.42925 2.10962 -0.06669 1.58258 -2.16173 1.65459 -0.72736 -2.81710 0.00420 -2.37775 1.81570 -2.02232 1.87891 -0.21083 -0.74329 1.30986 -2.75997 0.74112 2.79427 -1.27556 2.79092 -1.43911 0.77424 -1.59666 0.35301 2.80996 -1.52355 -2.45041 1.88687 -0.39122 -2.33713 1.49785 -0.44806 -3.03222 1.35971 1.17579 -0.71547 -0.69873 -2.58999 0.58532 2.49827 -1.85955 -1.69107 0.22188 2.14724 2.82637 -1.54387 0.38149 -2.79017 1.62003 1.52492 -0.34806 0.64372 2.64654 2.75595 -1.52441 -1.24873 0.75409 2.51549 -1.88674 -1.50130 0.37966 0.34650 2.22746 -0.27927 1.76785 -2.24529 -2.31629 -0.26916 2.00088 1.67762 -2.55844 -0.28840 0.40407 2.36663 -1.60430 0.35826 -2.80119 1.27177 -0.91619 -0.75885 -2.96907 1.12615 -1.52325 0.32432 0.44546 2.29303 -0.41550 1.52893 -2.37769 -0.43327 1.49372 -2.61923 -0.20429 -0.42184 1.74839 -2.11986 -0.80994 -2.78354 1.16204 -2.52706 1.78253 -0.55507 -2.41896 1.44727 -0.57815 -0.50109 -2.91803 1.33973 2.96560 -1.13144 0.61023 -1.59774 0.58840 2.33008 0.66614 2.85229 -1.68923 -0.24748 1.83193 0.72911 2.90524 -1.09921 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 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0.001200 YES YES NO NO -1.613089e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1453.9173351264 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489750138 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.245391 0.000000 4.949825 8.154009 0.000000 5.493454 5.502930 8.989631 0.000000 5.156395 5.700192 8.257744 0.973703 0.000000 4.491216 7.342032 3.229007 7.870487 7.340518 0.000000 5.065136 7.671942 4.059786 8.312192 7.860393 0.965249 0.000000 6.350976 6.193427 9.776127 0.965385 1.539023 8.772963 9.232214 0.000000 3.778622 6.636511 3.024134 7.783602 7.286620 0.983954 1.562642 8.703162 0.000000 2.765341 0.964975 7.700910 4.719077 4.889205 6.693243 7.027719 5.480157 6.068457 0.000000 1.799128 1.545766 6.737095 4.955218 4.937611 5.875736 6.272151 5.775301 5.206530 0.979776 0.000000 4.386111 7.524450 0.988019 8.724083 8.013945 3.697159 4.549948 9.499556 3.256360 7.148511 6.175227 0.000000 5.071116 8.087038 1.563883 9.566017 8.854077 4.511490 5.303919 10.322129 4.042235 7.799653 6.824766 0.965395 0.000000 4.025043 6.935730 3.211566 6.876143 6.049854 4.940051 5.897161 7.491035 4.660709 6.457786 5.615153 2.745866 3.299673 0.000000 3.967509 7.051032 2.289017 7.495568 6.710030 4.358404 5.311262 8.180348 4.021350 6.605762 5.694025 1.762164 2.355003 0.984274 0.000000 3.504297 5.141787 6.188266 2.817534 2.084075 5.415792 6.037580 3.594887 5.316068 4.288257 3.928029 5.958803 6.823361 4.220234 4.756256 0.000000 4.469280 7.187554 4.334065 5.410653 4.509411 4.533738 5.378979 6.019668 4.660599 6.438806 5.758272 4.349045 5.178452 2.523669 3.035785 2.791072 0.000000 4.103174 6.978964 3.679136 5.945891 5.067561 4.509052 5.430005 6.568567 4.464025 6.329354 5.563627 3.536683 4.303324 1.481608 2.051248 3.233382 1.042921 0.000000 4.217260 7.008374 4.093006 5.445569 4.629178 3.654105 4.444328 6.157986 3.878481 6.211787 5.515202 4.233009 5.145891 3.039319 3.276868 2.785580 1.027867 1.684701 0.000000 4.214432 3.244236 8.635630 2.822674 3.059018 8.008893 8.517660 3.256355 7.580139 2.792671 3.195274 8.093240 8.780064 6.433127 6.968528 3.497376 6.020812 6.084957 6.141071 0.000000 3.527995 2.335811 8.210544 3.314312 3.532349 7.437652 7.894785 3.926986 6.946928 1.812923 2.279786 7.662861 8.350193 6.306982 6.716531 3.528611 6.012230 6.020546 6.002429 0.981412 0.000000 4.495252 3.879967 8.690268 1.857244 2.208702 7.839087 8.318569 2.366086 7.522296 3.246801 3.610853 8.244903 9.000001 6.522928 7.086207 3.035340 5.724306 5.954336 5.798215 0.978957 1.569622 0.000000 4.206669 5.826357 6.449231 2.919873 2.000691 6.043763 6.732051 3.484574 5.987671 5.033123 4.693113 6.214358 7.036090 4.110106 4.807731 0.988225 2.601726 3.085681 2.924410 3.779983 4.030308 3.316749 0.000000 4.049467 5.447226 6.625459 3.084636 2.266977 6.542511 7.272291 3.556966 6.355910 4.760948 4.444555 6.251211 6.996998 3.988878 4.756948 1.559518 3.087767 3.283008 3.556955 3.269461 3.613558 3.012158 0.982306 0.000000 4.267336 6.643605 5.148728 4.455839 3.536907 5.117026 5.911547 5.035234 5.162831 5.874544 5.301077 5.038373 5.865196 2.965096 3.621839 1.949088 1.016398 1.656737 1.615999 5.143037 5.230325 4.800306 1.597701 2.128082 0.000000 4.110032 4.823467 7.270974 3.894055 3.401927 7.581234 8.329041 4.213335 7.186326 4.416493 4.201964 6.675750 7.263758 4.445037 5.200142 3.065269 4.494473 4.323092 5.018225 2.696544 3.143566 2.975476 2.776446 1.807071 3.686501 0.000000 3.990217 4.110027 7.751605 3.363325 3.097836 7.714765 8.382484 3.720759 7.293100 3.698791 3.670421 7.162229 7.788630 5.150587 5.817900 3.062437 5.026227 4.945304 5.393690 1.712789 2.235551 2.110019 3.002589 2.162981 4.167090 0.992599 0.000000 5.035583 5.512425 8.002675 4.312506 3.861567 8.487012 9.254361 4.428337 8.104301 5.191025 5.057990 7.389386 7.918530 5.022612 5.841714 3.869167 5.138106 4.964568 5.766841 3.176545 3.790612 3.473097 3.418391 2.451626 4.326534 0.965029 1.571575 0.000000 6.002022 9.197181 1.750514 9.462329 8.729637 2.759840 3.403468 10.260237 3.080536 8.629453 7.708873 2.727788 3.220283 4.432959 3.684016 6.714579 4.691919 4.383612 4.219237 9.559422 9.137742 9.456673 7.003063 7.399747 5.613368 8.365881 8.801210 9.127637 0.000000 5.463271 8.584764 2.105784 8.880971 8.206626 1.793927 2.440263 9.716672 2.243872 7.980497 7.088623 2.946989 3.615409 4.532921 3.826881 6.203842 4.493261 4.302680 3.841562 9.029578 8.560362 8.892298 6.604968 7.057941 5.333819 8.084572 8.422453 8.903837 0.981874 0.000000 6.346918 9.560257 2.279186 9.278742 8.495704 3.208496 3.880589 10.027152 3.674016 8.935462 8.040941 3.210776 3.741215 4.336411 3.747655 6.553092 4.280389 4.089825 3.878162 9.601698 9.266917 9.429854 6.735055 7.189782 5.258278 8.283253 8.771950 9.000841 0.965298 1.548144 0.000000 4.228063 6.868203 4.433712 5.579397 4.944414 2.749815 3.317614 6.399515 3.156029 6.016570 5.363418 4.705509 5.666127 4.261200 4.247628 3.196079 2.560120 3.111258 1.542734 6.406980 6.104435 5.994513 3.701505 4.440059 2.886557 5.901430 6.050547 6.744386 4.207787 3.524535 4.030355 0.000000 4.139588 6.934891 3.835086 6.365886 5.774425 1.766795 2.374967 7.226028 2.247337 6.143965 5.411956 4.184051 5.130370 4.337299 4.098160 3.926384 3.145237 3.443335 2.146454 6.913321 6.496190 6.595882 4.498605 5.137085 3.614653 6.436302 6.580353 7.314684 3.517059 2.719129 3.517217 0.983431 0.000000 3.612082 5.998849 4.929883 4.818479 4.273715 3.142963 3.634694 5.691972 3.323769 5.117896 4.529959 5.035908 5.998573 4.435704 4.494623 2.552254 2.847646 3.353923 1.969165 5.552472 5.209682 5.136214 3.255547 3.958144 2.853876 5.350023 5.366900 6.231946 4.940916 4.212279 4.870257 0.979715 1.560588 0.000000 2.712293 4.369940 5.925883 3.557531 3.217307 4.440428 4.884048 4.503141 4.261028 3.443343 3.021089 5.739843 6.640941 4.792484 5.006683 1.737977 3.641290 3.963240 3.157902 3.827693 3.418916 3.467679 2.721897 3.149361 3.172753 4.204300 3.952486 5.122009 6.350612 5.649783 6.390694 2.774511 3.216078 1.823868 0.000000 3.158445 4.029015 6.811671 3.226313 3.158315 5.108473 5.420060 4.191055 4.913466 3.065850 2.904921 6.608370 7.493744 5.705761 5.925373 2.300248 4.552449 4.905176 4.076683 3.527852 3.061045 3.099747 3.259484 3.629136 4.000819 4.525973 4.069696 5.406824 7.210555 6.460929 7.280408 3.557291 3.976053 2.579403 0.965254 0.000000 1.725081 3.748863 5.464535 4.165254 3.828100 4.274144 4.778209 5.090995 3.885850 2.904193 2.269909 5.152299 6.002920 4.378559 4.507095 2.195280 3.786177 3.842351 3.373559 3.746300 3.188378 3.642122 3.108089 3.284699 3.409365 3.984947 3.759342 4.944581 6.113958 5.449990 6.270257 3.139247 3.353226 2.291515 0.988919 1.564284 0.000000 2.764815 5.605404 3.067529 7.789774 7.326928 2.749791 3.294628 8.691362 1.788306 5.237766 4.294896 2.741210 3.361164 4.203477 3.526289 5.354998 4.996812 4.495956 4.487144 6.949185 6.258534 7.120368 6.005063 6.096197 5.351679 6.478970 6.583668 7.370830 3.985150 3.464352 4.652439 4.207742 3.530476 4.111977 4.390646 5.010946 3.658247 0.000000 3.341410 5.810354 3.588844 8.560559 8.153644 3.333907 3.688803 9.469785 2.366943 5.571821 4.666230 3.243267 3.647160 5.005896 4.272815 6.231195 5.955978 5.421805 5.448267 7.538649 6.783285 7.779162 6.906600 6.952846 6.304965 7.198918 7.257895 8.078018 4.492353 4.015703 5.268783 5.102463 4.370347 4.988279 5.174599 5.699552 4.402888 0.965588 0.000000 3.192988 6.212483 2.213116 8.111822 7.552698 2.952871 3.661180 8.973280 2.137288 5.857883 4.885457 1.771855 2.384644 3.562081 2.760342 5.515066 4.703552 4.061720 4.324850 7.297619 6.696556 7.480806 6.029266 6.083735 5.179174 6.453402 6.703448 7.291390 3.425486 3.123253 4.084167 4.329167 3.681341 4.393581 4.829891 5.562850 4.119993 0.985412 1.557541 0.000000 2.757220 4.719498 5.144565 5.903720 5.330215 6.130494 6.952069 6.496092 5.534039 4.469639 3.763945 4.362192 4.803673 2.741330 3.157826 3.888311 4.129556 3.414218 4.519164 4.433758 4.261957 4.873350 3.954697 3.329503 3.869984 2.702988 3.198738 3.342709 6.561071 6.396924 6.694900 5.386571 5.530483 5.029897 4.332082 4.948384 3.634122 4.425514 5.042056 4.202396 0.000000 3.132123 4.613980 5.922967 5.172011 4.615850 6.665659 7.469112 5.682608 6.141075 4.314302 3.774444 5.209375 5.705938 3.250665 3.854201 3.474417 4.151519 3.616039 4.624811 3.707968 3.719172 4.135829 3.417145 2.635267 3.667113 1.726829 2.296948 2.368762 7.227205 7.021823 7.272189 5.537010 5.838934 5.096969 4.197156 4.725999 3.643744 5.176959 5.837954 5.034313 0.986913 0.000000 0.981636 3.985628 4.214103 6.296051 5.909229 3.771634 4.345518 7.178185 2.960322 3.567279 2.596678 3.689132 4.370482 3.928399 3.635339 4.094153 4.542274 4.104511 4.177255 5.188236 4.490152 5.426532 4.794001 4.740689 4.556731 4.933910 4.910443 5.850666 5.255043 4.710706 5.704310 4.069160 3.761117 3.614686 3.174500 3.710416 2.251006 1.787185 2.383028 2.294685 3.205722 3.782177 0.000000 3.335846 4.909600 5.578944 6.656351 6.136272 6.826758 7.637981 7.201391 6.157500 4.845177 4.186125 4.703346 4.971896 3.331827 3.654511 4.815717 5.022565 4.237144 5.436966 4.894480 4.718998 5.468016 4.857547 4.157020 4.797817 3.204882 3.675788 3.665044 7.122280 7.023274 7.314829 6.300484 6.380851 5.951953 5.207863 5.764241 4.450696 4.854467 5.332029 4.589869 0.965206 1.564190 3.726660 0.000000 0.982187 3.604228 4.827554 5.545435 5.110332 4.965168 5.657398 6.324290 4.277976 3.224805 2.332202 4.150705 4.768587 3.379626 3.451121 3.459023 4.186317 3.669693 4.159445 4.129460 3.607326 4.492692 3.961189 3.630301 3.963290 3.469493 3.531422 4.347707 6.059416 5.658789 6.339458 4.518747 4.516402 3.998883 3.161158 3.708562 2.253132 3.157525 3.769387 3.302705 1.778046 2.242974 1.570488 2.382176 0.000000 3.410625 6.119634 3.796818 6.456910 5.697600 5.272251 6.195497 7.071244 4.849740 5.707689 4.889948 3.148736 3.662254 0.984328 1.568995 3.940973 2.954969 2.003542 3.443788 5.678618 5.539791 5.877455 3.883605 3.568982 3.094428 3.703951 4.380266 4.308619 5.145630 5.136290 5.156356 4.560530 4.664178 4.523818 4.497200 5.338648 3.963414 4.101144 4.860625 3.584465 1.759585 2.333742 3.475555 2.374354 2.623946 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2736,1.7751,-.6685;2.9483,3.285,-1.7167;-4.2104,.4014,.9152;4.2608,-1.9966,-.902;3.5331,-2.2023,-.2885;-3.3644,-.4461,-2.0836;-3.6284,-.4471,-3.0121;5.0391,-2.4205,-.5191;-3.0578,.4664,-1.8799;2.7079,2.3591,-1.8433;1.8081,2.2719,-1.4656;-3.6028,1.096,1.2682;-4.1426,1.6737,1.8221;-1.4365,-.1062,2.452;-2.2249,.3262,2.0517;1.6026,-1.4275,-.1612;-.7304,-2.1683,1.1799;-1.0484,-1.314,1.6866;-1.0684,-2.1252,.2102;4.3394,.7483,-.2488;3.7624,1.2794,-.8389;4.3279,-.1653,-.6004;1.8091,-1.9015,.681;2.2055,-1.2152,1.2614;.2811,-2.109,1.099;2.9744,.234,2.0191;3.5339,.4917,1.2408;3.5693,.1493,2.7742;-5.083,-.8382,.0399;-4.5394,-.8078,-.7771;-4.9182,-1.7085,.4236;-1.3025,-2.0947,-1.3144;-2.0487,-1.5223,-1.6017;-.4917,-1.6283,-1.6059;1.0462,-.6479,-1.6114;1.7401,-.5186,-2.2698;.7798,.2545,-1.307;-2.4563,1.9445,-1.0727;-2.8307,2.7728,-1.3985;-2.885,1.778,-.2013;.655,1.6216,2.0579;1.5331,1.1779,2.1364;-.6847,1.8993,-.8412;.7129,2.4368,2.5714;.3782,1.7733,.3081;-.7012,.5415,2.3581; 0.4100139 0.1842473 0.1810784 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.55D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67093827971 -1147.67093828 1 1.143713615539e+03 -5.600572294795e+03 1.855302764438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.40D+01 1.15D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.76D+00 1.16D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.72D-02 1.01D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.11D-05 4.10D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.25D-08 1.97D-05. 74 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.60D-11 6.01D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 7.11D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 6.77D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 770 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.860 -0.829 162.329 -0.677 1.528 164.829 157.101 -1.075 151.393 -0.619 0.860 153.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17641.700S Tue Nov 5 16:34:19 2024 -19.17145 -19.13616 -19.13609 -19.13549 -19.13415 -19.13255 -19.13219 -19.13055 -19.12801 -19.12737 -19.12607 -19.12561 -19.12550 -19.12190 -19.11546 -1.07601 -1.03668 -1.03280 -1.02882 -1.02380 -1.02373 -1.02084 -1.01719 -1.01623 -1.01247 -1.01002 -1.00603 -1.00247 -0.99966 -0.99512 -0.57407 -0.56439 -0.55590 -0.55003 -0.54699 -0.54284 -0.54213 -0.54173 -0.53966 -0.53886 -0.53728 -0.53341 -0.53102 -0.52983 -0.52882 -0.52677 -0.44971 -0.44005 -0.43937 -0.42991 -0.42814 -0.41735 -0.41090 -0.40782 -0.40703 -0.40191 -0.39371 -0.38796 -0.38534 -0.38110 -0.37132 -0.33843 -0.33601 -0.33457 -0.33365 -0.33167 -0.33105 -0.32977 -0.32969 -0.32909 -0.32790 -0.32764 -0.32502 -0.32367 -0.31858 -0.00488 0.01584 0.03466 0.03857 0.05194 0.05399 0.05679 0.07438 0.07804 0.08325 0.09466 0.09608 0.10058 0.11222 0.11545 0.12110 0.12391 0.12901 0.13038 0.13575 0.13737 0.14176 0.14658 0.15137 0.15575 0.15962 0.16369 0.16461 0.17395 0.17823 0.18385 0.18494 0.19034 0.19435 0.19640 0.19819 0.20160 0.20693 0.20957 0.21305 0.22003 0.22200 0.22246 0.22964 0.23269 0.23562 0.23843 0.24575 0.24879 0.25543 0.25647 0.26153 0.26334 0.26682 0.27005 0.27390 0.27456 0.27774 0.28047 0.28381 0.28718 0.29125 0.29166 0.29721 0.29801 0.30016 0.30372 0.30650 0.31240 0.31978 0.33041 0.33562 0.33917 0.35312 0.35432 0.36401 0.38169 0.39239 0.40352 0.41467 0.42723 0.43426 0.44259 0.45203 0.46209 0.46650 0.47413 0.48662 0.48968 0.49595 0.50533 0.50840 0.51472 0.52656 0.53345 0.54021 0.54396 0.55781 0.56333 0.57093 0.57991 0.58484 0.59115 0.59743 0.59945 0.60541 0.60723 0.61835 0.62575 0.62841 0.63290 0.64189 0.64941 0.65969 0.66413 0.67037 0.67872 0.68605 0.69070 0.69796 0.70504 0.73059 0.92998 0.94063 0.94906 0.95735 0.96207 0.97269 0.98383 0.98685 0.99242 0.99962 1.00447 1.00574 1.00931 1.01640 1.02131 1.02415 1.03390 1.03980 1.04943 1.05480 1.05723 1.06408 1.06697 1.07002 1.07927 1.08071 1.08322 1.08956 1.09555 1.10272 1.10430 1.10691 1.11291 1.11696 1.12752 1.13641 1.14086 1.14894 1.15602 1.16112 1.16380 1.17175 1.18358 1.19135 1.21105 1.21674 1.22978 1.26082 1.26298 1.27161 1.28200 1.28752 1.29095 1.29559 1.30375 1.31158 1.31751 1.31973 1.32650 1.33091 1.33823 1.34219 1.35299 1.36240 1.37175 1.37851 1.38410 1.38597 1.39291 1.40831 1.41115 1.42060 1.42361 1.43243 1.44314 1.44872 1.45635 1.46505 1.48141 1.49114 1.49407 1.49998 1.51314 1.52429 1.53298 1.53961 1.55767 1.57027 1.57273 1.57568 1.58115 1.58943 1.60034 1.61545 1.62784 1.63467 1.63838 1.64193 1.65660 1.66293 1.67559 1.68734 1.70176 1.70890 1.71714 1.72707 1.74104 1.75176 1.75929 1.77144 1.77521 1.77880 1.78484 1.79463 1.81336 1.82801 1.84331 1.85133 1.85820 1.86364 1.89401 2.01844 2.02363 2.02546 2.03142 2.04354 2.04632 2.05319 2.05490 2.07947 2.19613 2.21577 2.23894 2.24900 2.25423 2.25951 2.27543 2.29355 2.30161 2.30335 2.31571 2.33351 2.34552 2.35213 2.37152 2.38307 2.39413 2.40925 2.42996 2.45049 2.47284 2.48630 2.51693 2.56903 2.57909 2.58230 2.59502 2.59650 2.60031 2.60866 2.61911 2.63609 2.67829 2.68787 2.69462 2.70709 2.71495 2.72286 2.72831 2.74140 2.74518 2.76017 2.77279 2.78723 2.79056 2.80475 2.82743 2.83278 2.84208 2.86226 2.88638 2.89481 2.90851 2.95571 3.07290 3.07533 3.07982 3.08037 3.09073 3.09529 3.10141 3.10179 3.10949 3.11103 3.11380 3.11848 3.12418 3.13284 3.13993 3.14335 3.14602 3.15254 3.15755 3.16224 3.16609 3.17754 3.18859 3.19394 3.19514 3.20353 3.21588 3.21921 3.28124 3.28628 3.29149 3.30069 3.30451 3.30560 3.31101 3.31779 3.32312 3.32373 3.32792 3.33976 3.34675 3.34826 3.35841 3.38929 3.52843 3.67826 3.68487 3.69622 3.69988 3.71206 3.71834 3.72103 3.73206 3.73789 3.74578 3.75324 3.75832 3.76660 3.78207 3.88376 3.89703 3.90052 3.91414 3.91518 3.92256 3.92562 3.93245 3.93559 3.93931 3.94254 3.95266 3.96024 3.96910 3.97349 3.99004 4.98120 4.99916 5.00309 5.00691 5.02464 5.03296 5.03944 5.04304 5.05388 5.06338 5.08543 5.09721 5.12679 5.13901 5.20289 5.35656 5.37717 5.38778 5.40108 5.42316 5.43282 5.45807 5.45961 5.47187 5.47611 5.47933 5.48238 5.51237 5.54757 5.63708 5.64270 5.64906 5.65262 5.66038 5.66367 5.67671 5.68124 5.68669 5.71365 5.72229 5.73353 5.74624 5.76096 5.77151 5.78218 49.87028 49.87965 49.88045 49.88614 49.90207 49.90934 49.92309 49.92601 49.92894 49.93722 49.94314 49.95162 49.95641 49.96772 49.98652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.819022 0.323533 0.429181 -0.688764 0.356607 -0.731723 0.347135 0.321762 0.386657 -0.740715 0.408367 -0.759962 0.344120 -0.773715 0.424781 0.402512 -0.686787 0.522725 0.481193 -0.787985 0.414789 0.388929 -0.782901 0.411079 0.475788 -0.770270 0.416751 0.353181 -0.708388 0.395465 0.314909 -0.776504 0.446682 0.358448 -0.723356 0.343510 0.405900 -0.717658 0.341815 0.401939 -0.740020 0.414326 0.432568 0.348783 0.398976 0.395358 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.012521 -0.010394 0.002069 -0.008815 0.013339 0.046424 0.792919 0.015733 0.030690 -0.000338 0.001986 0.028626 0.026054 0.026095 0.023090 1.00000 -1.74558064e+00 2.80082470e+00 1.00975675e+00 1.69859809e+02 -8.28506823e-01 1.62328785e+02 -6.77493573e-01 1.52786845e+00 1.64828666e+02 -9.1278 0.0002 0.0004 0.0012 6.4480 9.6255 30.5365 33.3950 38.5410 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4629 33.3616 38.4282 41.5873 46.1115 51.5382 53.4468 59.4759 62.7806 64.2045 68.8390 74.6502 80.9740 82.3929 89.0395 104.3482 126.4856 148.3526 148.4964 170.7895 175.7639 179.9538 191.2635 195.3526 198.6061 199.5198 210.3999 212.6783 215.8724 223.6104 224.6244 232.9339 243.2038 246.4517 255.4181 261.1792 269.2529 280.4902 290.5228 295.3503 300.1612 303.2340 310.1876 310.4800 313.8340 320.0608 320.8369 342.0920 371.1396 390.7819 408.3860 426.4152 435.5391 475.6781 479.3459 485.1170 487.6783 508.1617 574.9323 577.2448 590.2832 609.5010 619.2810 635.8478 659.1822 670.3954 686.6340 701.2294 716.7515 726.0070 744.5955 753.9368 765.9728 770.2100 780.5218 793.1169 813.4162 852.7181 867.3697 880.3396 924.5862 949.8570 997.0186 1033.8491 1343.9238 1591.4209 1595.9442 1597.9918 1599.1113 1609.3005 1614.0340 1616.4764 1618.5308 1620.7566 1621.4919 1648.8025 1650.8340 1654.7501 1664.5394 1734.8746 1781.4322 2291.7217 2586.0742 2837.5272 3218.0875 3280.4753 3310.3298 3344.7420 3355.1220 3369.7637 3399.5921 3409.6664 3424.5625 3432.4248 3446.9829 3461.2350 3471.0861 3480.2625 3493.0097 3516.8445 3524.2722 3531.2996 3641.2687 3823.5512 3828.5415 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF246/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF246 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1453.9173351264 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489750138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.245391 0.000000 4.949825 8.154009 0.000000 5.493454 5.502930 8.989631 0.000000 5.156395 5.700192 8.257744 0.973703 0.000000 4.491216 7.342032 3.229007 7.870487 7.340518 0.000000 5.065136 7.671942 4.059786 8.312192 7.860393 0.965249 0.000000 6.350976 6.193427 9.776127 0.965385 1.539023 8.772963 9.232214 0.000000 3.778622 6.636511 3.024134 7.783602 7.286620 0.983954 1.562642 8.703162 0.000000 2.765341 0.964975 7.700910 4.719077 4.889205 6.693243 7.027719 5.480157 6.068457 0.000000 1.799128 1.545766 6.737095 4.955218 4.937611 5.875736 6.272151 5.775301 5.206530 0.979776 0.000000 4.386111 7.524450 0.988019 8.724083 8.013945 3.697159 4.549948 9.499556 3.256360 7.148511 6.175227 0.000000 5.071116 8.087038 1.563883 9.566017 8.854077 4.511490 5.303919 10.322129 4.042235 7.799653 6.824766 0.965395 0.000000 4.025043 6.935730 3.211566 6.876143 6.049854 4.940051 5.897161 7.491035 4.660709 6.457786 5.615153 2.745866 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0.4100139 0.1842473 0.1810784 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.55D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67093827978 -1147.67093828 1 1.143713634953e+03 -5.600572299392e+03 1.855302749621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT193.800S Tue Nov 5 16:34:45 2024 -19.17145 -19.13616 -19.13609 -19.13549 -19.13415 -19.13256 -19.13219 -19.13055 -19.12801 -19.12737 -19.12607 -19.12561 -19.12550 -19.12190 -19.11546 -1.07601 -1.03668 -1.03280 -1.02882 -1.02380 -1.02373 -1.02084 -1.01719 -1.01623 -1.01247 -1.01002 -1.00603 -1.00247 -0.99966 -0.99512 -0.57407 -0.56439 -0.55590 -0.55003 -0.54699 -0.54284 -0.54213 -0.54173 -0.53966 -0.53886 -0.53728 -0.53341 -0.53102 -0.52983 -0.52882 -0.52677 -0.44971 -0.44005 -0.43937 -0.42991 -0.42814 -0.41735 -0.41090 -0.40782 -0.40703 -0.40191 -0.39371 -0.38796 -0.38534 -0.38110 -0.37132 -0.33843 -0.33601 -0.33457 -0.33365 -0.33167 -0.33105 -0.32977 -0.32969 -0.32909 -0.32790 -0.32764 -0.32502 -0.32367 -0.31858 -0.00488 0.01584 0.03466 0.03857 0.05194 0.05399 0.05679 0.07438 0.07804 0.08325 0.09466 0.09608 0.10058 0.11222 0.11545 0.12110 0.12391 0.12901 0.13038 0.13575 0.13737 0.14176 0.14658 0.15137 0.15575 0.15962 0.16369 0.16461 0.17395 0.17823 0.18385 0.18494 0.19034 0.19435 0.19640 0.19819 0.20160 0.20693 0.20957 0.21305 0.22003 0.22200 0.22246 0.22964 0.23269 0.23562 0.23843 0.24575 0.24879 0.25543 0.25647 0.26153 0.26334 0.26682 0.27005 0.27390 0.27456 0.27774 0.28047 0.28381 0.28718 0.29125 0.29166 0.29721 0.29801 0.30016 0.30372 0.30650 0.31240 0.31978 0.33041 0.33562 0.33917 0.35312 0.35432 0.36401 0.38169 0.39239 0.40352 0.41467 0.42723 0.43426 0.44259 0.45203 0.46209 0.46650 0.47413 0.48662 0.48968 0.49595 0.50533 0.50840 0.51472 0.52656 0.53345 0.54021 0.54396 0.55781 0.56333 0.57093 0.57991 0.58484 0.59115 0.59743 0.59945 0.60541 0.60723 0.61835 0.62575 0.62841 0.63290 0.64189 0.64941 0.65969 0.66413 0.67037 0.67872 0.68605 0.69070 0.69796 0.70504 0.73059 0.92998 0.94063 0.94906 0.95735 0.96207 0.97269 0.98383 0.98685 0.99242 0.99962 1.00447 1.00574 1.00931 1.01640 1.02131 1.02415 1.03390 1.03980 1.04943 1.05480 1.05723 1.06408 1.06697 1.07002 1.07927 1.08071 1.08322 1.08956 1.09555 1.10272 1.10430 1.10691 1.11291 1.11696 1.12752 1.13641 1.14086 1.14894 1.15602 1.16112 1.16380 1.17175 1.18358 1.19135 1.21105 1.21674 1.22978 1.26082 1.26298 1.27161 1.28200 1.28752 1.29095 1.29559 1.30375 1.31158 1.31751 1.31973 1.32650 1.33091 1.33823 1.34219 1.35299 1.36240 1.37175 1.37851 1.38410 1.38597 1.39291 1.40831 1.41115 1.42060 1.42361 1.43243 1.44314 1.44872 1.45635 1.46505 1.48141 1.49114 1.49407 1.49998 1.51314 1.52429 1.53298 1.53961 1.55767 1.57027 1.57273 1.57568 1.58115 1.58943 1.60034 1.61545 1.62784 1.63467 1.63838 1.64193 1.65660 1.66293 1.67559 1.68734 1.70176 1.70890 1.71714 1.72707 1.74104 1.75176 1.75929 1.77144 1.77521 1.77880 1.78484 1.79463 1.81336 1.82801 1.84331 1.85133 1.85820 1.86364 1.89401 2.01844 2.02363 2.02546 2.03142 2.04354 2.04632 2.05319 2.05490 2.07947 2.19613 2.21577 2.23894 2.24900 2.25423 2.25951 2.27543 2.29355 2.30161 2.30335 2.31571 2.33351 2.34552 2.35213 2.37152 2.38307 2.39413 2.40925 2.42996 2.45049 2.47284 2.48630 2.51693 2.56903 2.57909 2.58230 2.59502 2.59650 2.60031 2.60866 2.61911 2.63609 2.67829 2.68787 2.69462 2.70709 2.71495 2.72286 2.72831 2.74140 2.74518 2.76017 2.77279 2.78723 2.79056 2.80475 2.82743 2.83278 2.84208 2.86226 2.88638 2.89481 2.90851 2.95571 3.07290 3.07533 3.07982 3.08037 3.09073 3.09529 3.10141 3.10179 3.10949 3.11103 3.11380 3.11848 3.12418 3.13284 3.13993 3.14335 3.14602 3.15254 3.15755 3.16224 3.16609 3.17754 3.18859 3.19394 3.19514 3.20353 3.21588 3.21921 3.28124 3.28628 3.29149 3.30068 3.30451 3.30560 3.31101 3.31779 3.32312 3.32373 3.32792 3.33976 3.34675 3.34826 3.35841 3.38929 3.52843 3.67826 3.68487 3.69622 3.69988 3.71206 3.71834 3.72103 3.73206 3.73789 3.74578 3.75324 3.75832 3.76660 3.78207 3.88376 3.89703 3.90052 3.91414 3.91518 3.92256 3.92562 3.93245 3.93559 3.93930 3.94254 3.95266 3.96024 3.96910 3.97349 3.99004 4.98120 4.99916 5.00309 5.00691 5.02464 5.03296 5.03944 5.04304 5.05387 5.06338 5.08543 5.09721 5.12679 5.13901 5.20289 5.35656 5.37717 5.38778 5.40108 5.42316 5.43282 5.45807 5.45961 5.47187 5.47611 5.47933 5.48238 5.51237 5.54757 5.63708 5.64270 5.64906 5.65262 5.66038 5.66367 5.67671 5.68124 5.68669 5.71365 5.72229 5.73353 5.74624 5.76096 5.77151 5.78218 49.87028 49.87965 49.88045 49.88614 49.90207 49.90934 49.92309 49.92601 49.92894 49.93722 49.94314 49.95162 49.95641 49.96772 49.98652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.819022 0.323533 0.429182 -0.688764 0.356607 -0.731723 0.347135 0.321762 0.386657 -0.740715 0.408367 -0.759962 0.344120 -0.773715 0.424781 0.402512 -0.686788 0.522725 0.481193 -0.787984 0.414789 0.388929 -0.782901 0.411079 0.475789 -0.770271 0.416751 0.353182 -0.708388 0.395465 0.314909 -0.776504 0.446682 0.358448 -0.723356 0.343510 0.405900 -0.717659 0.341815 0.401939 -0.740020 0.414326 0.432567 0.348784 0.398976 0.395358 1.00000 -4.4368 7.1190 2.5665 8.7723 -64.1204 -79.5823 -81.8284 -17.2129 22.7378 3.3127 11.0566 -4.4053 -6.6513 -17.2129 22.7378 3.3127 -30.0599 111.0982 -5.1674 -11.9552 -8.7399 53.4789 -24.6074 40.7053 18.1943 -2.6591 -4892.3381 -1304.1278 -1256.4284 -492.6728 223.4067 -31.9991 -47.9491 314.5557 101.0401 -688.4508 -756.1704 -439.5018 -21.2255 -2.5257 -26.7228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF246 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6709383 RMSD=3.335e-09 Dipole=-3.2415165,-0.503697,1.0724482 Quadrupole=8.942155,8.0593651,-17.0015201,-14.7173714,-5.5093422,-6.561953 PG=C01 [X(H31O15)] 0 -0.6406724897 0.4036227232 1.7676388445 0 0.8028354362 0.2708177378 4.6712939088 0 -3.6931061728 0.6987450808 -2.1177591874 0 4.6912454706 -0.5658890125 0.8683439516 0 4.0936474154 -0.8494285314 0.1537954353 0 -1.7717303494 3.2278898947 -1.5361834871 0 -1.7339689787 4.1853366985 -1.4196714218 0 5.4384867484 -1.1757322369 0.8272378674 0 -2.1225364432 2.8563662418 -0.6953085526 0 1.192550352 0.5475084025 3.8329969709 0 0.4541978872 0.5368306582 3.1890380059 0 -3.7236938922 0.0943532864 -1.3367618871 0 -4.6198235608 -0.2632730072 -1.3044656833 0 -1.6611780367 -1.7108041118 -1.5017253259 0 -2.4167101251 -1.0817474658 -1.4542386106 0 2.1234928754 -0.3130850213 -0.2635715983 0 0.4169152813 -0.6363831268 -2.4483261314 0 -0.4583492101 -1.0532487852 -2.0638522274 0 0.3825333174 0.3833043215 -2.3235609645 0 2.9768248705 -1.4092181832 2.9460941022 0 2.3751376253 -0.6900470833 3.2358095399 0 3.5933988709 -1.0096912295 2.2991228816 0 2.3417928565 -1.1331696976 -0.7699252294 0 2.0948980192 -1.8694303517 -0.1683533346 0 1.1806212333 -0.9397226728 -1.8501601175 0 1.6420984541 -2.9658361346 1.1948677256 0 2.1226163511 -2.4714577403 1.9089720065 0 1.9537538192 -3.8784955247 1.2295763385 0 -3.4122938432 1.9262994937 -3.3337177364 0 -2.8009874726 2.4797534589 -2.8007365789 0 -2.8756559781 1.5764590873 -4.0558203263 0 0.5789682999 1.879342449 -2.0021419965 0 -0.2553190989 2.3774734206 -1.8505937738 0 1.0045979409 1.8141090784 -1.1221272009 0 1.614569024 1.1760977241 0.4739217215 0 2.2425663623 1.5195277256 1.1215251702 0 0.8031066569 0.9238451805 0.9797459715 0 -2.733644644 1.7738237147 0.5902605927 0 -3.4218388943 2.15072623 1.1530157963 0 -3.1911131023 1.1379029497 -0.0075394716 0 -0.9625429768 -2.2504848854 1.093566913 0 -0.0483143001 -2.6137951101 1.1722419638 0 -1.4053470148 0.9081865992 1.4150807998 0 -1.5277515761 -2.809613205 1.6408675787 0 -0.8117672403 -0.5393029699 1.5524448687 0 -1.4507079721 -1.9449561456 -0.5691075958 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6407,.4036,1.7676;.8028,.2708,4.6713;-3.6931,.6987,-2.1178;4.6912,-.5659,.8683;4.0936,-.8494,.1538;-1.7717,3.2279,-1.5362;-1.734,4.1853,-1.4197;5.4385,-1.1757,.8272;-2.1225,2.8564,-.6953;1.1925,.5475,3.833;.4542,.5368,3.189;-3.7237,.0944,-1.3368;-4.6198,-.2633,-1.3045;-1.6612,-1.7108,-1.5017;-2.4167,-1.0817,-1.4542;2.1235,-.3131,-.2636;.4169,-.6364,-2.4483;-.4583,-1.0532,-2.0639;.3825,.3833,-2.3236;2.9768,-1.4092,2.9461;2.3751,-.69,3.2358;3.5934,-1.0097,2.2991;2.3418,-1.1332,-.7699;2.0949,-1.8694,-.1684;1.1806,-.9397,-1.8502;1.6421,-2.9658,1.1949;2.1226,-2.4715,1.909;1.9538,-3.8785,1.2296;-3.4123,1.9263,-3.3337;-2.801,2.4798,-2.8007;-2.8757,1.5765,-4.0558;.579,1.8793,-2.0021;-.2553,2.3775,-1.8506;1.0046,1.8141,-1.1221;1.6146,1.1761,.4739;2.2426,1.5195,1.1215;.8031,.9238,.9797;-2.7336,1.7738,.5903;-3.4218,2.1507,1.153;-3.1911,1.1379,-.0075;-.9625,-2.2505,1.0936;-.0483,-2.6138,1.1722;-1.4053,.9082,1.4151;-1.5278,-2.8096,1.6409;-.8118,-.5393,1.5524;-1.4507,-1.945,-.5691; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF246/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF246 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1453.9173351264 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489750138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.245391 0.000000 4.949825 8.154009 0.000000 5.493454 5.502930 8.989631 0.000000 5.156395 5.700192 8.257744 0.973703 0.000000 4.491216 7.342032 3.229007 7.870487 7.340518 0.000000 5.065136 7.671942 4.059786 8.312192 7.860393 0.965249 0.000000 6.350976 6.193427 9.776127 0.965385 1.539023 8.772963 9.232214 0.000000 3.778622 6.636511 3.024134 7.783602 7.286620 0.983954 1.562642 8.703162 0.000000 2.765341 0.964975 7.700910 4.719077 4.889205 6.693243 7.027719 5.480157 6.068457 0.000000 1.799128 1.545766 6.737095 4.955218 4.937611 5.875736 6.272151 5.775301 5.206530 0.979776 0.000000 4.386111 7.524450 0.988019 8.724083 8.013945 3.697159 4.549948 9.499556 3.256360 7.148511 6.175227 0.000000 5.071116 8.087038 1.563883 9.566017 8.854077 4.511490 5.303919 10.322129 4.042235 7.799653 6.824766 0.965395 0.000000 4.025043 6.935730 3.211566 6.876143 6.049854 4.940051 5.897161 7.491035 4.660709 6.457786 5.615153 2.745866 3.299673 0.000000 3.967509 7.051032 2.289017 7.495568 6.710030 4.358404 5.311262 8.180348 4.021350 6.605762 5.694025 1.762164 2.355003 0.984274 0.000000 3.504297 5.141787 6.188266 2.817534 2.084075 5.415792 6.037580 3.594887 5.316068 4.288257 3.928029 5.958803 6.823361 4.220234 4.756256 0.000000 4.469280 7.187554 4.334065 5.410653 4.509411 4.533738 5.378979 6.019668 4.660599 6.438806 5.758272 4.349045 5.178452 2.523669 3.035785 2.791072 0.000000 4.103174 6.978964 3.679136 5.945891 5.067561 4.509052 5.430005 6.568567 4.464025 6.329354 5.563627 3.536683 4.303324 1.481608 2.051248 3.233382 1.042921 0.000000 4.217260 7.008374 4.093006 5.445569 4.629178 3.654105 4.444328 6.157986 3.878481 6.211787 5.515202 4.233009 5.145891 3.039319 3.276868 2.785580 1.027867 1.684701 0.000000 4.214432 3.244236 8.635630 2.822674 3.059018 8.008893 8.517660 3.256355 7.580139 2.792671 3.195274 8.093240 8.780064 6.433127 6.968528 3.497376 6.020812 6.084957 6.141071 0.000000 3.527995 2.335811 8.210544 3.314312 3.532349 7.437652 7.894785 3.926986 6.946928 1.812923 2.279786 7.662861 8.350193 6.306982 6.716531 3.528611 6.012230 6.020546 6.002429 0.981412 0.000000 4.495252 3.879967 8.690268 1.857244 2.208702 7.839087 8.318569 2.366086 7.522296 3.246801 3.610853 8.244903 9.000001 6.522928 7.086207 3.035340 5.724306 5.954336 5.798215 0.978957 1.569622 0.000000 4.206669 5.826357 6.449231 2.919873 2.000691 6.043763 6.732051 3.484574 5.987671 5.033123 4.693113 6.214358 7.036090 4.110106 4.807731 0.988225 2.601726 3.085681 2.924410 3.779983 4.030308 3.316749 0.000000 4.049467 5.447226 6.625459 3.084636 2.266977 6.542511 7.272291 3.556966 6.355910 4.760948 4.444555 6.251211 6.996998 3.988878 4.756948 1.559518 3.087767 3.283008 3.556955 3.269461 3.613558 3.012158 0.982306 0.000000 4.267336 6.643605 5.148728 4.455839 3.536907 5.117026 5.911547 5.035234 5.162831 5.874544 5.301077 5.038373 5.865196 2.965096 3.621839 1.949088 1.016398 1.656737 1.615999 5.143037 5.230325 4.800306 1.597701 2.128082 0.000000 4.110032 4.823467 7.270974 3.894055 3.401927 7.581234 8.329041 4.213335 7.186326 4.416493 4.201964 6.675750 7.263758 4.445037 5.200142 3.065269 4.494473 4.323092 5.018225 2.696544 3.143566 2.975476 2.776446 1.807071 3.686501 0.000000 3.990217 4.110027 7.751605 3.363325 3.097836 7.714765 8.382484 3.720759 7.293100 3.698791 3.670421 7.162229 7.788630 5.150587 5.817900 3.062437 5.026227 4.945304 5.393690 1.712789 2.235551 2.110019 3.002589 2.162981 4.167090 0.992599 0.000000 5.035583 5.512425 8.002675 4.312506 3.861567 8.487012 9.254361 4.428337 8.104301 5.191025 5.057990 7.389386 7.918530 5.022612 5.841714 3.869167 5.138106 4.964568 5.766841 3.176545 3.790612 3.473097 3.418391 2.451626 4.326534 0.965029 1.571575 0.000000 6.002022 9.197181 1.750514 9.462329 8.729637 2.759840 3.403468 10.260237 3.080536 8.629453 7.708873 2.727788 3.220283 4.432959 3.684016 6.714579 4.691919 4.383612 4.219237 9.559422 9.137742 9.456673 7.003063 7.399747 5.613368 8.365881 8.801210 9.127637 0.000000 5.463271 8.584764 2.105784 8.880971 8.206626 1.793927 2.440263 9.716672 2.243872 7.980497 7.088623 2.946989 3.615409 4.532921 3.826881 6.203842 4.493261 4.302680 3.841562 9.029578 8.560362 8.892298 6.604968 7.057941 5.333819 8.084572 8.422453 8.903837 0.981874 0.000000 6.346918 9.560257 2.279186 9.278742 8.495704 3.208496 3.880589 10.027152 3.674016 8.935462 8.040941 3.210776 3.741215 4.336411 3.747655 6.553092 4.280389 4.089825 3.878162 9.601698 9.266917 9.429854 6.735055 7.189782 5.258278 8.283253 8.771950 9.000841 0.965298 1.548144 0.000000 4.228063 6.868203 4.433712 5.579397 4.944414 2.749815 3.317614 6.399515 3.156029 6.016570 5.363418 4.705509 5.666127 4.261200 4.247628 3.196079 2.560120 3.111258 1.542734 6.406980 6.104435 5.994513 3.701505 4.440059 2.886557 5.901430 6.050547 6.744386 4.207787 3.524535 4.030355 0.000000 4.139588 6.934891 3.835086 6.365886 5.774425 1.766795 2.374967 7.226028 2.247337 6.143965 5.411956 4.184051 5.130370 4.337299 4.098160 3.926384 3.145237 3.443335 2.146454 6.913321 6.496190 6.595882 4.498605 5.137085 3.614653 6.436302 6.580353 7.314684 3.517059 2.719129 3.517217 0.983431 0.000000 3.612082 5.998849 4.929883 4.818479 4.273715 3.142963 3.634694 5.691972 3.323769 5.117896 4.529959 5.035908 5.998573 4.435704 4.494623 2.552254 2.847646 3.353923 1.969165 5.552472 5.209682 5.136214 3.255547 3.958144 2.853876 5.350023 5.366900 6.231946 4.940916 4.212279 4.870257 0.979715 1.560588 0.000000 2.712293 4.369940 5.925883 3.557531 3.217307 4.440428 4.884048 4.503141 4.261028 3.443343 3.021089 5.739843 6.640941 4.792484 5.006683 1.737977 3.641290 3.963240 3.157902 3.827693 3.418916 3.467679 2.721897 3.149361 3.172753 4.204300 3.952486 5.122009 6.350612 5.649783 6.390694 2.774511 3.216078 1.823868 0.000000 3.158445 4.029015 6.811671 3.226313 3.158315 5.108473 5.420060 4.191055 4.913466 3.065850 2.904921 6.608370 7.493744 5.705761 5.925373 2.300248 4.552449 4.905176 4.076683 3.527852 3.061045 3.099747 3.259484 3.629136 4.000819 4.525973 4.069696 5.406824 7.210555 6.460929 7.280408 3.557291 3.976053 2.579403 0.965254 0.000000 1.725081 3.748863 5.464535 4.165254 3.828100 4.274144 4.778209 5.090995 3.885850 2.904193 2.269909 5.152299 6.002920 4.378559 4.507095 2.195280 3.786177 3.842351 3.373559 3.746300 3.188378 3.642122 3.108089 3.284699 3.409365 3.984947 3.759342 4.944581 6.113958 5.449990 6.270257 3.139247 3.353226 2.291515 0.988919 1.564284 0.000000 2.764815 5.605404 3.067529 7.789774 7.326928 2.749791 3.294628 8.691362 1.788306 5.237766 4.294896 2.741210 3.361164 4.203477 3.526289 5.354998 4.996812 4.495956 4.487144 6.949185 6.258534 7.120368 6.005063 6.096197 5.351679 6.478970 6.583668 7.370830 3.985150 3.464352 4.652439 4.207742 3.530476 4.111977 4.390646 5.010946 3.658247 0.000000 3.341410 5.810354 3.588844 8.560559 8.153644 3.333907 3.688803 9.469785 2.366943 5.571821 4.666230 3.243267 3.647160 5.005896 4.272815 6.231195 5.955978 5.421805 5.448267 7.538649 6.783285 7.779162 6.906600 6.952846 6.304965 7.198918 7.257895 8.078018 4.492353 4.015703 5.268783 5.102463 4.370347 4.988279 5.174599 5.699552 4.402888 0.965588 0.000000 3.192988 6.212483 2.213116 8.111822 7.552698 2.952871 3.661180 8.973280 2.137288 5.857883 4.885457 1.771855 2.384644 3.562081 2.760342 5.515066 4.703552 4.061720 4.324850 7.297619 6.696556 7.480806 6.029266 6.083735 5.179174 6.453402 6.703448 7.291390 3.425486 3.123253 4.084167 4.329167 3.681341 4.393581 4.829891 5.562850 4.119993 0.985412 1.557541 0.000000 2.757220 4.719498 5.144565 5.903720 5.330215 6.130494 6.952069 6.496092 5.534039 4.469639 3.763945 4.362192 4.803673 2.741330 3.157826 3.888311 4.129556 3.414218 4.519164 4.433758 4.261957 4.873350 3.954697 3.329503 3.869984 2.702988 3.198738 3.342709 6.561071 6.396924 6.694900 5.386571 5.530483 5.029897 4.332082 4.948384 3.634122 4.425514 5.042056 4.202396 0.000000 3.132123 4.613980 5.922967 5.172011 4.615850 6.665659 7.469112 5.682608 6.141075 4.314302 3.774444 5.209375 5.705938 3.250665 3.854201 3.474417 4.151519 3.616039 4.624811 3.707968 3.719172 4.135829 3.417145 2.635267 3.667113 1.726829 2.296948 2.368762 7.227205 7.021823 7.272189 5.537010 5.838934 5.096969 4.197156 4.725999 3.643744 5.176959 5.837954 5.034313 0.986913 0.000000 0.981636 3.985628 4.214103 6.296051 5.909229 3.771634 4.345518 7.178185 2.960322 3.567279 2.596678 3.689132 4.370482 3.928399 3.635339 4.094153 4.542274 4.104511 4.177255 5.188236 4.490152 5.426532 4.794001 4.740689 4.556731 4.933910 4.910443 5.850666 5.255043 4.710706 5.704310 4.069160 3.761117 3.614686 3.174500 3.710416 2.251006 1.787185 2.383028 2.294685 3.205722 3.782177 0.000000 3.335846 4.909600 5.578944 6.656351 6.136272 6.826758 7.637981 7.201391 6.157500 4.845177 4.186125 4.703346 4.971896 3.331827 3.654511 4.815717 5.022565 4.237144 5.436966 4.894480 4.718998 5.468016 4.857547 4.157020 4.797817 3.204882 3.675788 3.665044 7.122280 7.023274 7.314829 6.300484 6.380851 5.951953 5.207863 5.764241 4.450696 4.854467 5.332029 4.589869 0.965206 1.564190 3.726660 0.000000 0.982187 3.604228 4.827554 5.545435 5.110332 4.965168 5.657398 6.324290 4.277976 3.224805 2.332202 4.150705 4.768587 3.379626 3.451121 3.459023 4.186317 3.669693 4.159445 4.129460 3.607326 4.492692 3.961189 3.630301 3.963290 3.469493 3.531422 4.347707 6.059416 5.658789 6.339458 4.518747 4.516402 3.998883 3.161158 3.708562 2.253132 3.157525 3.769387 3.302705 1.778046 2.242974 1.570488 2.382176 0.000000 3.410625 6.119634 3.796818 6.456910 5.697600 5.272251 6.195497 7.071244 4.849740 5.707689 4.889948 3.148736 3.662254 0.984328 1.568995 3.940973 2.954969 2.003542 3.443788 5.678618 5.539791 5.877455 3.883605 3.568982 3.094428 3.703951 4.380266 4.308619 5.145630 5.136290 5.156356 4.560530 4.664178 4.523818 4.497200 5.338648 3.963414 4.101144 4.860625 3.584465 1.759585 2.333742 3.475555 2.374354 2.623946 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2736,1.7751,-.6685;2.9483,3.285,-1.7167;-4.2104,.4014,.9152;4.2608,-1.9966,-.902;3.5331,-2.2023,-.2885;-3.3644,-.4461,-2.0836;-3.6284,-.4471,-3.0121;5.0391,-2.4205,-.5191;-3.0578,.4664,-1.8799;2.7079,2.3591,-1.8433;1.8081,2.2719,-1.4656;-3.6028,1.096,1.2682;-4.1426,1.6737,1.8221;-1.4365,-.1062,2.452;-2.2249,.3262,2.0517;1.6026,-1.4275,-.1612;-.7304,-2.1683,1.1799;-1.0484,-1.314,1.6866;-1.0684,-2.1252,.2102;4.3394,.7483,-.2488;3.7624,1.2794,-.8389;4.3279,-.1653,-.6004;1.8091,-1.9015,.681;2.2055,-1.2152,1.2614;.2811,-2.109,1.099;2.9744,.234,2.0191;3.5339,.4917,1.2408;3.5693,.1493,2.7742;-5.083,-.8382,.0399;-4.5394,-.8078,-.7771;-4.9182,-1.7085,.4236;-1.3025,-2.0947,-1.3144;-2.0487,-1.5223,-1.6017;-.4917,-1.6283,-1.6059;1.0462,-.6479,-1.6114;1.7401,-.5186,-2.2698;.7798,.2545,-1.307;-2.4563,1.9445,-1.0727;-2.8307,2.7728,-1.3985;-2.885,1.778,-.2013;.655,1.6216,2.0579;1.5331,1.1779,2.1364;-.6847,1.8993,-.8412;.7129,2.4368,2.5714;.3782,1.7733,.3081;-.7012,.5415,2.3581; 0.4100139 0.1842473 0.1810784 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.55D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67093827978 -1147.67093828 1 1.143713634953e+03 -5.600572299392e+03 1.855302749621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12364.100S Tue Nov 5 17:04:12 2024 -19.17145 -19.13616 -19.13609 -19.13549 -19.13415 -19.13256 -19.13219 -19.13055 -19.12801 -19.12737 -19.12607 -19.12561 -19.12550 -19.12190 -19.11546 -1.07601 -1.03668 -1.03280 -1.02882 -1.02380 -1.02373 -1.02084 -1.01719 -1.01623 -1.01247 -1.01002 -1.00603 -1.00247 -0.99966 -0.99512 -0.57407 -0.56439 -0.55590 -0.55003 -0.54699 -0.54284 -0.54213 -0.54173 -0.53966 -0.53886 -0.53728 -0.53341 -0.53102 -0.52983 -0.52882 -0.52677 -0.44971 -0.44005 -0.43937 -0.42991 -0.42814 -0.41735 -0.41090 -0.40782 -0.40703 -0.40191 -0.39371 -0.38796 -0.38534 -0.38110 -0.37132 -0.33843 -0.33601 -0.33457 -0.33365 -0.33167 -0.33105 -0.32977 -0.32969 -0.32909 -0.32790 -0.32764 -0.32502 -0.32367 -0.31858 -0.00488 0.01584 0.03466 0.03857 0.05194 0.05399 0.05679 0.07438 0.07804 0.08325 0.09466 0.09608 0.10058 0.11222 0.11545 0.12110 0.12391 0.12901 0.13038 0.13575 0.13737 0.14176 0.14658 0.15137 0.15575 0.15962 0.16369 0.16461 0.17395 0.17823 0.18385 0.18494 0.19034 0.19435 0.19640 0.19819 0.20160 0.20693 0.20957 0.21305 0.22003 0.22200 0.22246 0.22964 0.23269 0.23562 0.23843 0.24575 0.24879 0.25543 0.25647 0.26153 0.26334 0.26682 0.27005 0.27390 0.27456 0.27774 0.28047 0.28381 0.28718 0.29125 0.29166 0.29721 0.29801 0.30016 0.30372 0.30650 0.31240 0.31978 0.33041 0.33562 0.33917 0.35312 0.35432 0.36401 0.38169 0.39239 0.40352 0.41467 0.42723 0.43426 0.44259 0.45203 0.46209 0.46650 0.47413 0.48662 0.48968 0.49595 0.50533 0.50840 0.51472 0.52656 0.53345 0.54021 0.54396 0.55781 0.56333 0.57093 0.57991 0.58484 0.59115 0.59743 0.59945 0.60541 0.60723 0.61835 0.62575 0.62841 0.63290 0.64189 0.64941 0.65969 0.66413 0.67037 0.67872 0.68605 0.69070 0.69796 0.70504 0.73059 0.92998 0.94063 0.94906 0.95735 0.96207 0.97269 0.98383 0.98685 0.99242 0.99962 1.00447 1.00574 1.00931 1.01640 1.02131 1.02415 1.03390 1.03980 1.04943 1.05480 1.05723 1.06408 1.06697 1.07002 1.07927 1.08071 1.08322 1.08956 1.09555 1.10272 1.10430 1.10691 1.11291 1.11696 1.12752 1.13641 1.14086 1.14894 1.15602 1.16112 1.16380 1.17175 1.18358 1.19135 1.21105 1.21674 1.22978 1.26082 1.26298 1.27161 1.28200 1.28752 1.29095 1.29559 1.30375 1.31158 1.31751 1.31973 1.32650 1.33091 1.33823 1.34219 1.35299 1.36240 1.37175 1.37851 1.38410 1.38597 1.39291 1.40831 1.41115 1.42060 1.42361 1.43243 1.44314 1.44872 1.45635 1.46505 1.48141 1.49114 1.49407 1.49998 1.51314 1.52429 1.53298 1.53961 1.55767 1.57027 1.57273 1.57568 1.58115 1.58943 1.60034 1.61545 1.62784 1.63467 1.63838 1.64193 1.65660 1.66293 1.67559 1.68734 1.70176 1.70890 1.71714 1.72707 1.74104 1.75176 1.75929 1.77144 1.77521 1.77880 1.78484 1.79463 1.81336 1.82801 1.84331 1.85133 1.85820 1.86364 1.89401 2.01844 2.02363 2.02546 2.03142 2.04354 2.04632 2.05319 2.05490 2.07947 2.19613 2.21577 2.23894 2.24900 2.25423 2.25951 2.27543 2.29355 2.30161 2.30335 2.31571 2.33351 2.34552 2.35213 2.37152 2.38307 2.39413 2.40925 2.42996 2.45049 2.47284 2.48630 2.51693 2.56903 2.57909 2.58230 2.59502 2.59650 2.60031 2.60866 2.61911 2.63609 2.67829 2.68787 2.69462 2.70709 2.71495 2.72286 2.72831 2.74140 2.74518 2.76017 2.77279 2.78723 2.79056 2.80475 2.82743 2.83278 2.84208 2.86226 2.88638 2.89481 2.90851 2.95571 3.07290 3.07533 3.07982 3.08037 3.09073 3.09529 3.10141 3.10179 3.10949 3.11103 3.11380 3.11848 3.12418 3.13284 3.13993 3.14335 3.14602 3.15254 3.15755 3.16224 3.16609 3.17754 3.18859 3.19394 3.19514 3.20353 3.21588 3.21921 3.28124 3.28628 3.29149 3.30068 3.30451 3.30560 3.31101 3.31779 3.32312 3.32373 3.32792 3.33976 3.34675 3.34826 3.35841 3.38929 3.52843 3.67826 3.68487 3.69622 3.69988 3.71206 3.71834 3.72103 3.73206 3.73789 3.74578 3.75324 3.75832 3.76660 3.78207 3.88376 3.89703 3.90052 3.91414 3.91518 3.92256 3.92562 3.93245 3.93559 3.93930 3.94254 3.95266 3.96024 3.96910 3.97349 3.99004 4.98120 4.99916 5.00309 5.00691 5.02464 5.03296 5.03944 5.04304 5.05387 5.06338 5.08543 5.09721 5.12679 5.13901 5.20289 5.35656 5.37717 5.38778 5.40108 5.42316 5.43282 5.45807 5.45961 5.47187 5.47611 5.47933 5.48238 5.51237 5.54757 5.63708 5.64270 5.64906 5.65262 5.66038 5.66367 5.67671 5.68124 5.68669 5.71365 5.72229 5.73353 5.74624 5.76096 5.77151 5.78218 49.87028 49.87965 49.88045 49.88614 49.90207 49.90934 49.92309 49.92601 49.92894 49.93722 49.94314 49.95162 49.95641 49.96772 49.98652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.819022 0.323533 0.429182 -0.688764 0.356607 -0.731723 0.347135 0.321762 0.386657 -0.740715 0.408367 -0.759962 0.344120 -0.773715 0.424781 0.402512 -0.686788 0.522725 0.481193 -0.787984 0.414789 0.388929 -0.782901 0.411079 0.475789 -0.770271 0.416751 0.353182 -0.708388 0.395465 0.314909 -0.776504 0.446682 0.358448 -0.723356 0.343510 0.405900 -0.717659 0.341815 0.401939 -0.740020 0.414326 0.432567 0.348784 0.398976 0.395358 1.00000 -4.4368 7.1190 2.5665 8.7723 -64.1204 -79.5823 -81.8284 -17.2129 22.7378 3.3127 11.0566 -4.4053 -6.6513 -17.2129 22.7378 3.3127 -30.0599 111.0982 -5.1674 -11.9552 -8.7399 53.4789 -24.6074 40.7053 18.1943 -2.6591 -4892.3381 -1304.1278 -1256.4284 -492.6728 223.4067 -31.9991 -47.9491 314.5557 101.0401 -688.4508 -756.1704 -439.5018 -21.2255 -2.5257 -26.7228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF246 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6709383 RMSD=3.335e-09 Dipole=-3.2415165,-0.503697,1.0724482 Quadrupole=8.942155,8.0593651,-17.0015201,-14.7173714,-5.5093422,-6.561953 PG=C01 [X(H31O15)] 0 -0.6406724897 0.4036227232 1.7676388445 0 0.8028354362 0.2708177378 4.6712939088 0 -3.6931061728 0.6987450808 -2.1177591874 0 4.6912454706 -0.5658890125 0.8683439516 0 4.0936474154 -0.8494285314 0.1537954353 0 -1.7717303494 3.2278898947 -1.5361834871 0 -1.7339689787 4.1853366985 -1.4196714218 0 5.4384867484 -1.1757322369 0.8272378674 0 -2.1225364432 2.8563662418 -0.6953085526 0 1.192550352 0.5475084025 3.8329969709 0 0.4541978872 0.5368306582 3.1890380059 0 -3.7236938922 0.0943532864 -1.3367618871 0 -4.6198235608 -0.2632730072 -1.3044656833 0 -1.6611780367 -1.7108041118 -1.5017253259 0 -2.4167101251 -1.0817474658 -1.4542386106 0 2.1234928754 -0.3130850213 -0.2635715983 0 0.4169152813 -0.6363831268 -2.4483261314 0 -0.4583492101 -1.0532487852 -2.0638522274 0 0.3825333174 0.3833043215 -2.3235609645 0 2.9768248705 -1.4092181832 2.9460941022 0 2.3751376253 -0.6900470833 3.2358095399 0 3.5933988709 -1.0096912295 2.2991228816 0 2.3417928565 -1.1331696976 -0.7699252294 0 2.0948980192 -1.8694303517 -0.1683533346 0 1.1806212333 -0.9397226728 -1.8501601175 0 1.6420984541 -2.9658361346 1.1948677256 0 2.1226163511 -2.4714577403 1.9089720065 0 1.9537538192 -3.8784955247 1.2295763385 0 -3.4122938432 1.9262994937 -3.3337177364 0 -2.8009874726 2.4797534589 -2.8007365789 0 -2.8756559781 1.5764590873 -4.0558203263 0 0.5789682999 1.879342449 -2.0021419965 0 -0.2553190989 2.3774734206 -1.8505937738 0 1.0045979409 1.8141090784 -1.1221272009 0 1.614569024 1.1760977241 0.4739217215 0 2.2425663623 1.5195277256 1.1215251702 0 0.8031066569 0.9238451805 0.9797459715 0 -2.733644644 1.7738237147 0.5902605927 0 -3.4218388943 2.15072623 1.1530157963 0 -3.1911131023 1.1379029497 -0.0075394716 0 -0.9625429768 -2.2504848854 1.093566913 0 -0.0483143001 -2.6137951101 1.1722419638 0 -1.4053470148 0.9081865992 1.4150807998 0 -1.5277515761 -2.809613205 1.6408675787 0 -0.8117672403 -0.5393029699 1.5524448687 0 -1.4507079721 -1.9449561456 -0.5691075958 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6407,.4036,1.7676;.8028,.2708,4.6713;-3.6931,.6987,-2.1178;4.6912,-.5659,.8683;4.0936,-.8494,.1538;-1.7717,3.2279,-1.5362;-1.734,4.1853,-1.4197;5.4385,-1.1757,.8272;-2.1225,2.8564,-.6953;1.1925,.5475,3.833;.4542,.5368,3.189;-3.7237,.0944,-1.3368;-4.6198,-.2633,-1.3045;-1.6612,-1.7108,-1.5017;-2.4167,-1.0817,-1.4542;2.1235,-.3131,-.2636;.4169,-.6364,-2.4483;-.4583,-1.0532,-2.0639;.3825,.3833,-2.3236;2.9768,-1.4092,2.9461;2.3751,-.69,3.2358;3.5934,-1.0097,2.2991;2.3418,-1.1332,-.7699;2.0949,-1.8694,-.1684;1.1806,-.9397,-1.8502;1.6421,-2.9658,1.1949;2.1226,-2.4715,1.909;1.9538,-3.8785,1.2296;-3.4123,1.9263,-3.3337;-2.801,2.4798,-2.8007;-2.8757,1.5765,-4.0558;.579,1.8793,-2.0021;-.2553,2.3775,-1.8506;1.0046,1.8141,-1.1221;1.6146,1.1761,.4739;2.2426,1.5195,1.1215;.8031,.9238,.9797;-2.7336,1.7738,.5903;-3.4218,2.1507,1.153;-3.1911,1.1379,-.0075;-.9625,-2.2505,1.0936;-.0483,-2.6138,1.1722;-1.4053,.9082,1.4151;-1.5278,-2.8096,1.6409;-.8118,-.5393,1.5524;-1.4507,-1.945,-.5691; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF246/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF246 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1453.9173351264 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0489750138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.245391 0.000000 4.949825 8.154009 0.000000 5.493454 5.502930 8.989631 0.000000 5.156395 5.700192 8.257744 0.973703 0.000000 4.491216 7.342032 3.229007 7.870487 7.340518 0.000000 5.065136 7.671942 4.059786 8.312192 7.860393 0.965249 0.000000 6.350976 6.193427 9.776127 0.965385 1.539023 8.772963 9.232214 0.000000 3.778622 6.636511 3.024134 7.783602 7.286620 0.983954 1.562642 8.703162 0.000000 2.765341 0.964975 7.700910 4.719077 4.889205 6.693243 7.027719 5.480157 6.068457 0.000000 1.799128 1.545766 6.737095 4.955218 4.937611 5.875736 6.272151 5.775301 5.206530 0.979776 0.000000 4.386111 7.524450 0.988019 8.724083 8.013945 3.697159 4.549948 9.499556 3.256360 7.148511 6.175227 0.000000 5.071116 8.087038 1.563883 9.566017 8.854077 4.511490 5.303919 10.322129 4.042235 7.799653 6.824766 0.965395 0.000000 4.025043 6.935730 3.211566 6.876143 6.049854 4.940051 5.897161 7.491035 4.660709 6.457786 5.615153 2.745866 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2736,1.7751,-.6685;2.9483,3.285,-1.7167;-4.2104,.4014,.9152;4.2608,-1.9966,-.902;3.5331,-2.2023,-.2885;-3.3644,-.4461,-2.0836;-3.6284,-.4471,-3.0121;5.0391,-2.4205,-.5191;-3.0578,.4664,-1.8799;2.7079,2.3591,-1.8433;1.8081,2.2719,-1.4656;-3.6028,1.096,1.2682;-4.1426,1.6737,1.8221;-1.4365,-.1062,2.452;-2.2249,.3262,2.0517;1.6026,-1.4275,-.1612;-.7304,-2.1683,1.1799;-1.0484,-1.314,1.6866;-1.0684,-2.1252,.2102;4.3394,.7483,-.2488;3.7624,1.2794,-.8389;4.3279,-.1653,-.6004;1.8091,-1.9015,.681;2.2055,-1.2152,1.2614;.2811,-2.109,1.099;2.9744,.234,2.0191;3.5339,.4917,1.2408;3.5693,.1493,2.7742;-5.083,-.8382,.0399;-4.5394,-.8078,-.7771;-4.9182,-1.7085,.4236;-1.3025,-2.0947,-1.3144;-2.0487,-1.5223,-1.6017;-.4917,-1.6283,-1.6059;1.0462,-.6479,-1.6114;1.7401,-.5186,-2.2698;.7798,.2545,-1.307;-2.4563,1.9445,-1.0727;-2.8307,2.7728,-1.3985;-2.885,1.778,-.2013;.655,1.6216,2.0579;1.5331,1.1779,2.1364;-.6847,1.8993,-.8412;.7129,2.4368,2.5714;.3782,1.7733,.3081;-.7012,.5415,2.3581; 0.4100139 0.1842473 0.1810784 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.53D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 926 926 926 926 926 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68307441907 -1147.71096886384 -0.027894444767 -1147.71107018954 -0.000101325699 -1147.71108914123 -0.000018951687 -1147.71109880522 -0.000009663997 -1147.71109888304 -0.000000077818 -1147.71109891710 -0.000000034061 -1147.71109891724 -0.000000000141 -1147.71109891742 -0.000000000178 -1147.71109892 9 1.143614245276e+03 -5.600838710041e+03 1.855628389309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.87201 0.87519 0.87982 0.88933 0.89277 0.89873 0.90161 0.90501 0.90796 0.91061 0.91749 0.92397 0.92624 0.93645 0.93987 0.94488 0.94652 0.94842 0.95326 0.95873 0.96245 0.96860 0.97102 0.97682 0.97845 0.98249 0.99157 0.99792 1.00131 1.00736 1.00919 1.01493 1.02223 1.02713 1.03128 1.03351 1.04151 1.04461 1.05053 1.05443 1.05634 1.05879 1.06670 1.07464 1.07848 1.08304 1.08650 1.09099 1.09352 1.09719 1.10035 1.10581 1.11095 1.11568 1.12030 1.12700 1.13006 1.13077 1.13321 1.14831 1.14936 1.15452 1.15682 1.16459 1.17125 1.17423 1.17844 1.18756 1.18845 1.19715 1.20798 1.21302 1.21434 1.22659 1.22789 1.23323 1.23510 1.24425 1.25044 1.25666 1.26554 1.26652 1.27977 1.28197 1.28370 1.29558 1.30935 1.31419 1.32156 1.32413 1.33292 1.33745 1.34585 1.34704 1.35268 1.35843 1.36960 1.37650 1.37962 1.38664 1.39629 1.40750 1.40917 1.41835 1.42623 1.43691 1.44204 1.44599 1.45864 1.46711 1.47412 1.48788 1.49476 1.49843 1.50398 1.51311 1.53005 1.53369 1.53539 1.54748 1.55200 1.55661 1.56025 1.57065 1.57787 1.57897 1.58065 1.58774 1.59614 1.60185 1.60988 1.61394 1.62450 1.62627 1.63538 1.64742 1.65187 1.65803 1.67299 1.68297 1.69361 1.70789 1.71780 1.72367 1.74944 1.75597 1.76240 1.77059 1.78060 1.79854 1.81088 1.81982 1.82699 1.84220 1.85001 1.87541 1.88786 1.89100 1.90838 1.91975 1.94753 1.95764 1.99669 2.00973 2.02234 2.04637 2.06562 2.09622 2.11016 2.13876 2.15097 2.16271 2.16942 2.18111 2.18440 2.20879 2.22471 2.23185 2.24347 2.24895 2.26862 2.27365 2.28336 2.29769 2.31569 2.33932 2.34855 2.37432 2.37850 2.42891 2.46178 2.71454 2.72012 2.73262 2.74338 2.75686 2.76582 2.77190 2.77580 2.78618 2.79440 2.80048 2.80720 2.81573 2.82265 2.83753 2.84539 2.85581 2.87485 2.88143 2.89732 2.90677 2.91276 2.93566 2.94436 2.95858 2.97410 2.98452 3.01653 3.03649 3.04426 3.06441 3.09771 3.12674 3.13048 3.14018 3.16453 3.16925 3.17763 3.17995 3.18599 3.19985 3.20808 3.22185 3.22975 3.23867 3.25010 3.25676 3.26637 3.27644 3.28817 3.29002 3.30599 3.31564 3.32206 3.32498 3.33877 3.34431 3.34833 3.34931 3.35603 3.36025 3.36683 3.37041 3.37991 3.39339 3.39725 3.40316 3.40760 3.40909 3.41995 3.42343 3.42944 3.44142 3.44834 3.46010 3.46532 3.47275 3.47535 3.47659 3.48008 3.48817 3.49666 3.49973 3.50597 3.51640 3.52283 3.52753 3.53564 3.53936 3.54400 3.55218 3.55312 3.56030 3.56803 3.56960 3.57520 3.58563 3.58750 3.59589 3.61227 3.61958 3.62767 3.63549 3.65197 3.69294 3.76434 3.78526 3.79737 3.80130 3.82431 3.83702 3.84109 3.86241 3.86680 3.89210 3.90532 3.93112 3.96226 3.98618 3.98990 4.00801 4.01503 4.01829 4.02624 4.03449 4.04120 4.04681 4.05603 4.06639 4.07195 4.07951 4.08508 4.09747 4.13372 4.13987 4.15291 4.15353 4.17043 4.17786 4.18960 4.19809 4.20961 4.21506 4.22132 4.22780 4.24529 4.26082 4.27476 4.27870 4.28735 4.30601 4.31177 4.31987 4.33159 4.34679 4.35593 4.36405 4.36843 4.38836 4.39226 4.40674 4.41029 4.41213 4.41741 4.43260 4.44133 4.46477 4.48656 4.63203 4.63808 4.64108 4.64452 4.64726 4.64778 4.65299 4.65627 4.67968 4.68138 4.72762 4.73092 4.76096 4.78232 4.79974 4.83135 4.83365 4.84133 4.84990 4.85709 4.86434 4.86883 4.87143 4.87937 4.88378 4.90735 4.92025 4.92878 4.93302 4.95878 4.97323 5.01905 5.04451 5.05205 5.06033 5.06897 5.07549 5.08581 5.12194 5.13973 5.14583 5.14833 5.15741 5.17477 5.18675 5.18991 5.19636 5.21526 5.22847 5.23075 5.23459 5.23863 5.24175 5.25619 5.26008 5.26600 5.26831 5.28025 5.28546 5.29451 5.30081 5.30911 5.31523 5.31979 5.32615 5.32921 5.33995 5.34136 5.34416 5.35264 5.35339 5.35855 5.36383 5.36950 5.38018 5.38796 5.39003 5.39130 5.40609 5.40947 5.41628 5.41909 5.42657 5.43061 5.43807 5.44194 5.44996 5.45611 5.46073 5.46832 5.47465 5.47754 5.48686 5.49272 5.49606 5.50043 5.51061 5.52879 5.53266 5.55348 5.55863 5.56239 5.56672 5.57356 5.57686 5.57833 5.57997 5.58215 5.58530 5.59014 5.59484 5.59999 5.60360 5.60919 5.61401 5.61878 5.62917 5.63327 5.64563 5.65894 5.67181 5.68328 5.68583 5.69281 5.70917 5.71267 5.72937 5.73260 5.73811 5.74543 5.75367 5.75634 5.76811 5.77599 5.78839 5.79597 5.80204 5.82672 5.84658 5.86834 5.88500 5.89217 5.91038 5.91926 5.93420 5.94258 5.96106 5.97694 6.00039 6.02960 6.71106 6.79472 6.93202 6.93867 6.94864 6.95415 6.96538 6.97301 6.97880 6.98026 6.98477 6.98942 6.99874 7.00240 7.01381 7.02013 7.02445 7.02950 7.03442 7.04372 7.04969 7.05683 7.06260 7.06660 7.09264 7.10945 7.11598 7.13797 7.14850 7.16499 7.19570 14.35571 14.36769 14.37351 14.38077 14.38165 14.38381 14.38549 14.38579 14.38872 14.39201 14.39638 14.40145 14.40364 14.40669 14.41044 14.41458 14.41948 14.42085 14.42726 14.43176 14.43372 14.43658 14.43869 14.44383 14.44636 14.44797 14.44809 14.45303 14.45883 14.46268 14.46813 14.47325 14.47670 14.48068 14.48941 14.49285 14.49554 14.49907 14.50687 14.51023 14.51899 14.52510 14.53638 14.54100 14.58979 14.66691 14.66801 14.67024 14.67545 14.67762 14.67888 14.68197 14.68334 14.69158 14.69180 14.70116 14.71105 14.73457 14.80073 14.83065 14.90352 15.04488 15.04557 15.04837 15.05314 15.05516 15.05530 15.05665 15.06057 15.06538 15.06633 15.07218 15.07553 15.08108 15.08771 49.99074 50.00854 50.00967 50.01165 50.02582 50.03236 50.04067 50.04623 50.05296 50.06251 50.07112 50.08671 50.10005 50.11855 50.14373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.899162 0.298739 0.497015 -0.699199 0.397662 -0.748377 0.307278 0.292496 0.447260 -0.785110 0.466812 -0.794960 0.305364 -0.974247 0.506020 0.556030 -0.881666 0.664911 0.609859 -0.871773 0.458099 0.428756 -0.977402 0.429776 0.572803 -0.805855 0.502337 0.308313 -0.779912 0.467745 0.290914 -0.929350 0.509665 0.397279 -0.783339 0.312593 0.514074 -0.772888 0.299148 0.477628 -0.781932 0.475101 0.461204 0.306706 0.444612 0.478975 1.00000 -4.4502 6.7737 2.5349 8.4919 -62.8903 -78.8425 -80.7915 -16.6705 21.8553 3.1801 11.2845 -4.6678 -6.6167 -16.6705 21.8553 3.1801 -31.6955 106.7286 -4.5565 -12.3282 -8.1147 51.7035 -23.5902 39.1656 18.0374 -2.4294 -4817.6930 -1297.3071 -1246.9045 -477.6370 211.6486 -29.0037 -47.6654 306.1178 98.2187 -689.8246 -749.7294 -435.0977 -19.3250 -3.6640 -26.2466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF246 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7110989 RMSD=3.411e-09 Dipole=-3.1628625,-0.4798637,0.9634544 Quadrupole=8.8453989,7.6631596,-16.5085584,-14.3554598,-4.9883576,-6.3902178 PG=C01[X(H31O15)] 0 -0.6406724897 0.4036227232 1.7676388445 0 0.8028354362 0.2708177378 4.6712939088 0 -3.6931061728 0.6987450808 -2.1177591874 0 4.6912454706 -0.5658890125 0.8683439516 0 4.0936474154 -0.8494285314 0.1537954353 0 -1.7717303494 3.2278898947 -1.5361834871 0 -1.7339689787 4.1853366985 -1.4196714218 0 5.4384867484 -1.1757322369 0.8272378674 0 -2.1225364432 2.8563662418 -0.6953085526 0 1.192550352 0.5475084025 3.8329969709 0 0.4541978872 0.5368306582 3.1890380059 0 -3.7236938922 0.0943532864 -1.3367618871 0 -4.6198235608 -0.2632730072 -1.3044656833 0 -1.6611780367 -1.7108041118 -1.5017253259 0 -2.4167101251 -1.0817474658 -1.4542386106 0 2.1234928754 -0.3130850213 -0.2635715983 0 0.4169152813 -0.6363831268 -2.4483261314 0 -0.4583492101 -1.0532487852 -2.0638522274 0 0.3825333174 0.3833043215 -2.3235609645 0 2.9768248705 -1.4092181832 2.9460941022 0 2.3751376253 -0.6900470833 3.2358095399 0 3.5933988709 -1.0096912295 2.2991228816 0 2.3417928565 -1.1331696976 -0.7699252294 0 2.0948980192 -1.8694303517 -0.1683533346 0 1.1806212333 -0.9397226728 -1.8501601175 0 1.6420984541 -2.9658361346 1.1948677256 0 2.1226163511 -2.4714577403 1.9089720065 0 1.9537538192 -3.8784955247 1.2295763385 0 -3.4122938432 1.9262994937 -3.3337177364 0 -2.8009874726 2.4797534589 -2.8007365789 0 -2.8756559781 1.5764590873 -4.0558203263 0 0.5789682999 1.879342449 -2.0021419965 0 -0.2553190989 2.3774734206 -1.8505937738 0 1.0045979409 1.8141090784 -1.1221272009 0 1.614569024 1.1760977241 0.4739217215 0 2.2425663623 1.5195277256 1.1215251702 0 0.8031066569 0.9238451805 0.9797459715 0 -2.733644644 1.7738237147 0.5902605927 0 -3.4218388943 2.15072623 1.1530157963 0 -3.1911131023 1.1379029497 -0.0075394716 0 -0.9625429768 -2.2504848854 1.093566913 0 -0.0483143001 -2.6137951101 1.1722419638 0 -1.4053470148 0.9081865992 1.4150807998 0 -1.5277515761 -2.809613205 1.6408675787 0 -0.8117672403 -0.5393029699 1.5524448687 0 -1.4507079721 -1.9449561456 -0.5691075958