Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF39 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:-1.0892,.0308,-1.2393;.1953,4.0822,1.2201;-4.2372,-.0105,-1.6726;-.2828,-2.5606,-.7802;.7001,-2.5433,-.6978;-3.7508,1.2242,1.8299;-3.8881,.2806,1.5989;-.4857,-3.1653,-1.5009;-3.7395,1.2389,2.7924;.6576,3.2426,1.3066;-.0487,2.5636,1.2557;-3.6717,-.7847,-1.5893;-2.7586,-.4259,-1.5862;2.3399,-2.2258,-.4511;2.944,-2.9754,-.4239;2.2701,.3374,1.2377;-.1745,-.6069,2.5066;-.6047,.1762,1.978;-.676,-1.4672,2.1877;2.9654,-.5334,-2.3863;3.4815,.1374,-1.8702;3.553,-.84,-3.0848;2.2386,-.5289,1.6606;2.3295,-1.1704,.9184;.7979,-.6409,2.1914;4.1661,1.3175,-.8762;4.1876,.9218,.0009;3.4173,1.9532,-.8466;-3.8385,-1.3922,1.0235;-3.8167,-1.2295,.0466;-4.6437,-1.8942,1.1872;-1.449,-2.5957,1.6678;-2.3394,-2.2241,1.4779;-1.0482,-2.7269,.7797;1.9816,2.9378,-.9819;2.1809,3.8237,-1.3014;1.4964,3.0637,-.1261;-1.1734,1.2354,1.1216;-1.1509,.8262,.2141;-2.131,1.3179,1.3709;.7509,1.2101,-2.7845;1.1029,1.8965,-2.1839;-.7488,-.8769,-1.0881;1.4631,.5465,-2.8002;-.4414,.4656,-1.851;2.6232,-1.6646,-1.2179; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521576/Gau-1827385.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521576/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF39/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 CONF39 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 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 26 26 28 29 29 29 32 32 35 35 35 38 38 41 41 41 13 39 43 45 10 12 5 8 34 43 14 7 9 40 29 11 37 38 13 30 15 24 46 23 18 19 25 38 32 21 22 46 26 24 25 27 28 35 30 31 33 33 34 36 37 42 39 40 42 44 45 1.7652 1.658 0.9812 0.9914 0.9624 0.9624 0.9865 0.9624 1.7455 1.7739 1.6885 0.9811 0.9627 1.6862 1.7697 0.9811 1.6698 1.7456 0.9811 1.7015 0.9631 1.729 0.9916 0.9645 1.0382 1.0457 1.0227 1.476 1.4632 0.9914 0.9629 1.6619 1.688 0.9852 1.5395 0.9624 0.9827 1.7462 0.9906 0.9629 1.7736 0.9834 0.9832 0.9626 0.9918 1.817 0.9958 0.9929 0.9776 0.9736 1.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 39 39 43 5 5 5 8 8 34 7 7 9 2 2 11 3 3 13 5 5 5 15 15 24 18 18 19 21 21 22 16 16 24 21 21 27 7 7 7 30 30 31 19 19 33 28 28 28 36 36 37 11 11 11 18 18 39 42 42 44 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 34 43 34 43 43 9 40 40 11 37 37 13 30 30 15 24 46 24 46 46 19 25 25 22 46 46 24 25 25 27 28 28 30 31 33 31 33 33 33 34 34 36 37 42 37 42 42 18 39 40 39 40 40 44 45 45 105.1407 96.838 127.6058 108.7582 110.779 105.9122 106.4806 111.3416 105.0386 121.1275 114.2669 97.4892 104.5732 97.1138 105.0727 104.6702 104.9275 104.0607 104.6441 104.0905 99.8961 117.8366 102.9822 105.7156 117.163 106.4472 105.5957 105.4611 105.1957 109.554 105.9876 101.6392 114.7652 104.569 104.3107 107.3808 104.9687 99.2599 104.8073 99.5583 114.4567 112.5676 105.7661 108.1278 114.7511 104.807 102.0375 104.1891 111.9823 114.0121 97.2245 105.7179 114.0812 114.0182 104.6657 111.597 122.6078 103.0148 106.5935 106.5434 103.0068 102.9567 103.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 10 1 17 17 20 14 17 26 12 29 4 10 1 6 35 1 1 14 4 6 10 1 17 17 20 14 17 26 12 29 4 10 1 6 35 1 1 14 5 7 11 13 18 19 21 24 25 28 30 33 34 37 39 40 42 43 45 46 5 7 11 13 18 19 21 24 25 28 30 33 34 37 39 40 42 43 45 46 14 29 38 12 38 32 26 23 23 35 29 32 32 35 38 38 41 4 41 20 14 29 38 12 38 32 26 23 23 35 29 32 32 35 38 38 41 4 41 20 2 1 15 6 4 1 6 1 1 4 2 1 2 1 7 3 6 16 2 1 2 1 15 6 4 1 6 1 1 4 2 1 2 1 7 3 6 16 2 1 -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 -2 169.5138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.3786 173.9663 173.1445 175.4424 175.8889 172.2299 174.1 176.7088 174.1937 173.222 173.0183 166.7512 178.6229 179.1031 178.2886 182.9299 183.4192 177.1385 173.1207 179.2099 177.1595 179.9067 190.7215 181.7574 182.8131 179.8427 179.9421 174.3321 186.2512 179.5143 178.0731 179.3137 180.1876 175.3046 188.2638 190.1906 176.1533 176.196 174.2292 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 13 13 13 39 39 39 45 45 45 39 39 43 43 45 45 13 13 13 43 43 43 45 45 45 13 13 39 39 43 43 8 8 8 34 34 34 43 43 43 5 5 8 8 43 43 9 9 9 40 40 40 7 7 7 9 9 9 2 2 2 11 11 11 2 2 2 37 37 37 3 3 3 13 13 13 5 5 15 15 24 24 5 5 15 15 46 46 18 18 19 19 18 18 25 25 19 19 19 25 25 25 22 22 46 46 21 21 21 27 27 27 7 7 30 30 31 31 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 29 29 29 29 29 29 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 32 32 32 32 38 38 38 38 38 38 26 26 26 26 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 41 41 5 8 34 5 8 34 5 8 34 3 30 3 30 3 30 11 18 40 11 18 40 11 18 40 42 44 42 44 42 44 15 24 46 15 24 46 15 24 46 19 33 19 33 19 33 30 31 33 30 31 33 11 18 39 11 18 39 28 36 42 28 36 42 18 39 40 18 39 40 7 31 33 7 31 33 21 22 21 22 21 22 16 25 16 25 16 25 16 24 16 24 33 34 33 34 11 39 40 11 39 40 27 28 27 28 36 37 42 36 37 42 19 34 19 34 19 34 44 45 44 45 44 45 171.2754 54.0261 -74.1401 -81.3825 161.3683 33.202 39.2615 -77.9877 153.846 64.0165 -41.6459 174.305 68.6426 -69.9134 -175.5758 -144.039 105.0147 -6.0095 113.6775 2.7313 -108.2929 -1.8967 -112.843 136.1328 133.4394 -120.3071 2.6811 108.9346 -113.5305 -7.277 -47.3986 -177.8196 73.0531 90.0965 -40.3245 -149.4519 -168.507 61.072 -48.0553 50.0089 156.2905 179.6762 -74.0422 -57.3864 48.8952 -178.373 69.0651 -65.8017 -72.4322 175.006 40.1391 -177.4699 -57.9953 49.3733 -71.148 48.3266 155.6952 153.2709 29.3017 -96.8076 -97.1455 138.8853 12.776 -148.8862 101.5196 -27.4493 100.9561 -8.6382 -137.607 -37.0327 81.5916 -153.0178 70.1205 -171.2552 -45.8647 134.2469 -111.413 -97.5809 16.7592 27.7203 142.0605 -95.6218 13.1816 133.2925 -117.9041 14.2103 123.0137 14.77 -95.1084 126.8833 17.0049 -31.8791 75.8339 -143.6818 -35.9688 -162.9036 -46.7377 64.8366 -48.3723 67.7936 179.3679 -118.3676 134.4239 2.8975 -104.311 -123.44 114.2469 -4.9828 129.5574 7.2443 -111.9854 -8.0369 -113.1276 99.4481 -5.6426 -142.4317 112.4776 1.4523 106.4294 118.2912 -136.7318 -117.1856 -12.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1468.8158081297 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= 1.02D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 48 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00126 0.00151 0.00196 0.00262 0.00273 0.00311 0.00354 0.00375 0.00387 0.00428 0.00458 0.00484 0.00539 0.00553 0.00594 0.00616 0.00741 0.00851 0.00894 0.00998 0.01242 0.01421 0.01501 0.01602 0.01724 0.01781 0.01980 0.02168 0.02480 0.02569 0.02764 0.03083 0.03185 0.03226 0.03314 0.03361 0.03467 0.03539 0.03607 0.03814 0.03855 0.03897 0.04012 0.04100 0.04155 0.04271 0.04319 0.04406 0.04496 0.04656 0.04730 0.04890 0.05001 0.05116 0.05140 0.05275 0.05538 0.05569 0.05662 0.05796 0.05891 0.06088 0.06158 0.06191 0.06352 0.06436 0.06503 0.06560 0.06728 0.06781 0.06868 0.06921 0.07046 0.07091 0.07207 0.07244 0.07422 0.07567 0.07635 0.07783 0.07790 0.07887 0.08075 0.08217 0.08340 0.08686 0.08827 0.09074 0.09273 0.09384 0.09983 0.10352 0.10453 0.11009 0.11495 0.11659 0.11952 0.13177 0.16229 0.19469 0.35768 0.38568 0.40950 0.42547 0.44147 0.45052 0.46255 0.47202 0.47407 0.48118 0.48231 0.48586 0.48806 0.49144 0.49278 0.49924 0.50235 0.50940 0.51300 0.52006 0.54017 0.54719 0.54838 0.54904 0.54922 0.54937 0.54964 0.54978 0.55108 0.55300 0.56749 -6.35318745e-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 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 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 3.34837 3.26715 1.85473 1.86631 1.82408 1.82418 1.86254 1.82372 3.33551 3.40263 3.27625 1.85515 1.82423 3.31314 3.41510 1.85321 3.26908 3.37634 1.85787 3.29882 1.82435 3.33050 1.86538 1.82752 1.94233 1.95827 1.92936 2.88874 2.85320 1.86851 1.82392 3.28094 3.29405 1.86271 2.94873 1.82498 1.85882 3.35819 1.86915 1.82456 3.37894 1.86010 1.85805 1.82450 1.86858 3.42973 1.87024 1.86507 1.85233 1.84656 3.29983 1.60649 1.77861 2.31785 1.99834 1.91114 1.84799 1.85956 2.00092 1.82570 2.12586 2.03177 1.59304 1.83834 1.68407 1.90817 1.83871 1.90249 1.84126 1.83633 1.88238 1.78391 2.08330 1.73001 1.93083 2.02917 1.86051 1.81206 1.82830 1.84115 1.90212 1.85762 1.72948 2.10329 1.84090 1.90679 1.92098 1.87331 1.77312 1.83245 1.67391 2.05702 1.96604 1.84885 1.88306 1.99303 1.84836 1.78795 1.82952 1.95692 2.05820 1.60291 1.84650 2.00603 1.99417 1.54134 2.03050 2.25820 1.74233 1.88730 1.87904 1.81072 1.83125 1.87871 2.95548 2.87261 2.95739 3.04586 3.01632 3.07072 2.95458 3.09940 3.12236 3.09414 3.00867 3.06319 2.94751 3.10427 3.20159 3.15087 3.17455 3.16307 3.08325 2.96382 3.14150 3.16585 3.11788 3.35557 3.18561 3.20477 3.12147 3.11606 3.07710 3.26843 3.12977 3.10884 3.14578 3.15245 3.00347 3.25978 3.25227 3.12936 3.10180 2.96943 3.01136 0.96115 -1.24874 -1.57205 2.66092 0.45103 0.54496 -1.50525 2.56804 1.00066 -0.93490 3.00587 1.07032 -1.10066 -3.03622 -2.65549 2.04845 0.09826 1.80025 0.22101 -1.72918 -0.24116 -1.82041 2.51259 2.17928 -2.19394 0.23160 2.14156 -1.90929 0.00068 -1.00177 3.07799 1.21096 1.46984 -0.73359 -2.60061 3.12671 0.92328 -0.94374 0.83934 2.72619 -3.11463 -1.22778 -0.99446 0.89240 3.13803 1.21300 -1.22654 -1.22446 3.13370 0.69416 -2.73298 -0.97401 0.86285 -0.85032 0.90865 2.74551 2.43498 0.21329 -2.01242 -1.88246 2.17904 -0.04667 -2.45244 2.10689 -0.52116 1.79517 0.07131 -2.55674 -0.50473 1.60518 -2.50177 1.40520 -2.76808 -0.59184 2.36833 -1.89902 -1.53682 0.47903 0.59417 2.61001 -1.73569 0.30630 2.29750 -1.94369 0.24991 2.29191 0.24886 -1.75958 2.20001 0.19157 -0.46198 1.43801 -2.40749 -0.50749 -2.89748 -0.86552 1.08228 -0.92370 1.10826 3.05605 -2.02627 2.36530 0.18424 -1.70737 -2.07420 2.02310 -0.03571 2.26953 0.08364 -1.97517 -0.21457 -2.07535 1.59369 -0.26709 -2.63517 1.78723 -0.00992 1.93379 1.99237 -2.34711 -2.11919 -0.17549 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 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0.00007 -0.00009 0.00004 -0.00015 0.00011 -0.00001 0.00004 -0.00014 0.00007 0.00004 -0.00008 -0.00029 -0.00012 0.00008 0.00006 0.00013 -0.00004 -0.00014 0.00005 0.00005 0.00012 0.00002 -0.00018 -0.00009 -0.00001 -0.00009 -0.00012 0.00005 -0.00004 -0.00022 0.00012 -0.00014 -0.00008 -0.00005 -0.00011 -0.00006 0.00003 -0.00010 0.00012 0.00003 0.00001 -0.00017 -0.00008 -0.00004 0.00001 0.00006 0.00011 0.00014 -0.00044 -0.00041 -0.00028 -0.00002 0.00001 0.00014 -0.00006 -0.00003 0.00010 0.00002 -0.00006 0.00018 0.00011 0.00001 -0.00007 0.00010 0.00014 0.00030 0.00002 0.00007 0.00023 -0.00007 -0.00002 0.00014 0.00033 0.00029 0.00022 0.00017 0.00008 0.00004 0.00025 0.00011 0.00020 0.00038 0.00025 0.00033 0.00018 0.00005 0.00013 -0.00024 -0.00014 -0.00003 0.00007 -0.00010 0.00001 -0.00002 -0.00009 0.00012 0.00002 -0.00004 0.00016 -0.00022 -0.00042 -0.00040 -0.00018 -0.00038 -0.00035 0.00000 -0.00015 0.00021 0.00000 -0.00014 0.00022 -0.00010 -0.00013 -0.00035 -0.00013 -0.00015 -0.00038 0.00017 0.00011 0.00027 0.00013 0.00008 0.00023 -0.00005 0.00000 -0.00019 -0.00013 0.00003 0.00009 -0.00014 -0.00017 -0.00006 -0.00009 -0.00007 -0.00010 0.00011 0.00011 0.00003 0.00003 0.00011 0.00013 0.00011 0.00013 -0.00013 -0.00006 0.00002 -0.00020 -0.00013 -0.00005 -0.00022 -0.00021 -0.00007 -0.00007 0.00026 0.00011 0.00000 0.00022 0.00007 -0.00003 -0.00018 -0.00018 -0.00007 -0.00008 0.00005 0.00004 0.00011 -0.00004 0.00011 -0.00004 -0.00006 -0.00021 0.00010 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00014 -0.00004 -0.00001 -0.00001 -0.00000 -0.00004 -0.00001 0.00004 0.00000 -0.00000 -0.00008 -0.00000 0.00013 -0.00001 -0.00000 0.00000 0.00004 0.00001 0.00002 -0.00010 -0.00001 -0.00000 0.00003 0.00008 -0.00002 -0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00008 0.00007 -0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00000 0.00003 0.00003 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0.00019 0.00009 0.00009 0.00005 0.00005 0.00011 0.00008 0.00008 0.00014 0.00008 0.00008 0.00014 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00007 0.00000 -0.00004 -0.00006 0.00001 -0.00003 0.00023 0.00020 0.00013 0.00028 0.00025 0.00018 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00009 0.00008 0.00022 -0.00001 0.00009 0.00023 -0.00000 0.00011 0.00016 0.00011 0.00008 0.00014 0.00008 -0.00002 -0.00013 0.00001 -0.00010 -0.00002 -0.00013 0.00000 0.00003 0.00000 0.00003 0.00002 0.00004 -0.00008 -0.00013 -0.00001 -0.00006 0.00016 0.00009 0.00016 0.00010 -0.00009 -0.00010 -0.00014 -0.00006 -0.00007 -0.00012 -0.00001 -0.00005 -0.00001 -0.00005 -0.00015 -0.00009 -0.00006 -0.00016 -0.00010 -0.00007 -0.00015 -0.00005 -0.00009 0.00001 -0.00011 -0.00001 -0.00017 -0.00018 -0.00006 -0.00006 -0.00010 -0.00010 0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00037 -0.00010 -0.00015 0.00000 -0.00001 0.00005 -0.00024 -0.00002 0.00010 0.00006 0.00001 0.00001 -0.00000 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-0.00017 -0.00023 -0.00026 -0.00008 -0.00011 0.00011 0.00001 -0.00006 0.00007 -0.00003 -0.00011 -0.00032 -0.00023 -0.00016 -0.00006 -0.00007 0.00003 -0.00006 -0.00021 0.00005 -0.00010 -0.00016 -0.00031 3.34843 3.26707 1.85474 1.86632 1.82408 1.82419 1.86255 1.82372 3.33514 3.40252 3.27610 1.85515 1.82423 3.31318 3.41487 1.85319 3.26919 3.37640 1.85787 3.29883 1.82435 3.33050 1.86538 1.82752 1.94237 1.95832 1.92935 2.88864 2.85307 1.86849 1.82391 3.28085 3.29416 1.86270 2.94881 1.82497 1.85880 3.35821 1.86916 1.82457 3.37873 1.86010 1.85807 1.82450 1.86856 3.42954 1.87022 1.86505 1.85236 1.84655 3.29978 1.60687 1.77854 2.31747 1.99852 1.91106 1.84804 1.85955 2.00112 1.82557 2.12585 2.03185 1.59286 1.83836 1.68420 1.90820 1.83871 1.90255 1.84120 1.83627 1.88259 1.78366 2.08320 1.72995 1.93096 2.02938 1.86048 1.81193 1.82827 1.84118 1.90211 1.85759 1.72930 2.10352 1.84088 1.90673 1.92116 1.87340 1.77303 1.83246 1.67404 2.05693 1.96582 1.84880 1.88322 1.99315 1.84847 1.78781 1.82950 1.95702 2.05824 1.60298 1.84647 2.00582 1.99419 1.54118 2.03058 2.25820 1.74229 1.88715 1.87915 1.81071 1.83126 1.87855 2.95549 2.87243 2.95732 3.04550 3.01614 3.07064 2.95475 3.09937 3.12239 3.09407 3.00892 3.06327 2.94786 3.10429 3.20150 3.15070 3.17458 3.16301 3.08315 2.96381 3.14145 3.16587 3.11792 3.35536 3.18557 3.20470 3.12150 3.11600 3.07711 3.26836 3.12992 3.10896 3.14568 3.15227 3.00352 3.25965 3.25220 3.12920 3.10196 2.96956 3.01075 0.96055 -1.24923 -1.57225 2.66074 0.45096 0.54479 -1.50540 2.56800 1.00079 -0.93481 3.00624 1.07064 -1.10049 -3.03609 -2.65547 2.04863 0.09860 1.80016 0.22108 -1.72895 -0.24140 -1.82048 2.51268 2.17981 -2.19346 0.23201 2.14192 -1.90912 0.00080 -1.00147 3.07815 1.21127 1.47031 -0.73327 -2.60014 3.12698 0.92340 -0.94347 0.83908 2.72607 -3.11469 -1.22771 -0.99455 0.89244 3.13794 1.21292 -1.22646 -1.22449 3.13367 0.69429 -2.73296 -0.97423 0.86258 -0.85022 0.90852 2.74533 2.43494 0.21309 -2.01227 -1.88252 2.17881 -0.04655 -2.45246 2.10698 -0.52153 1.79513 0.07138 -2.55712 -0.50446 1.60545 -2.50139 1.40541 -2.76787 -0.59152 2.36825 -1.89914 -1.53700 0.47879 0.59417 2.60997 -1.73583 0.30617 2.29744 -1.94375 0.24986 2.29186 0.24889 -1.75959 2.20003 0.19154 -0.46171 1.43824 -2.40721 -0.50726 -2.89770 -0.86567 1.08216 -0.92397 1.10806 3.05588 -2.02650 2.36505 0.18416 -1.70749 -2.07408 2.02311 -0.03577 2.26960 0.08361 -1.97528 -0.21489 -2.07557 1.59353 -0.26715 -2.63524 1.78726 -0.00998 1.93357 1.99243 -2.34721 -2.11935 -0.17579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001492 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.132796e-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 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 26 26 28 29 29 29 32 32 35 35 35 38 38 41 41 41 13 39 43 45 10 12 5 8 34 43 14 7 9 40 29 11 37 38 13 30 15 24 46 23 18 19 25 38 32 21 22 46 26 24 25 27 28 35 30 31 33 33 34 36 37 42 39 40 42 44 45 1.7719 1.7289 0.9815 0.9876 0.9653 0.9653 0.9856 0.9651 1.7651 1.8006 1.7337 0.9817 0.9653 1.7532 1.8072 0.9807 1.7299 1.7867 0.9831 1.7457 0.9654 1.7624 0.9871 0.9671 1.0278 1.0363 1.021 1.5287 1.5098 0.9888 0.9652 1.7362 1.7431 0.9857 1.5604 0.9657 0.9836 1.7771 0.9891 0.9655 1.7881 0.9843 0.9832 0.9655 0.9888 1.8149 0.9897 0.987 0.9802 0.9772 1.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 39 39 43 5 5 5 8 8 34 7 7 9 2 2 11 3 3 13 5 5 5 15 15 24 18 18 19 21 21 22 16 16 24 21 21 27 7 7 7 30 30 31 19 19 33 28 28 28 36 36 37 11 11 11 18 18 39 42 42 44 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 10 1 17 17 20 14 17 26 12 29 4 10 1 6 35 1 1 14 4 6 10 1 17 17 20 14 17 26 12 29 4 10 1 6 35 1 1 5 7 11 13 18 19 21 24 25 28 30 33 34 37 39 40 42 43 45 46 5 7 11 13 18 19 21 24 25 28 30 33 34 37 39 40 42 43 45 14 29 38 12 38 32 26 23 23 35 29 32 32 35 38 38 41 4 41 20 14 29 38 12 38 32 26 23 23 35 29 32 32 35 38 38 41 4 41 2 1 15 6 4 1 6 1 1 4 2 1 2 1 7 3 6 16 2 1 2 1 15 6 4 1 6 1 1 4 2 1 2 1 7 3 6 16 2 -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 -2 169.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.5884 169.4461 174.515 172.8223 175.9393 169.2848 177.5825 178.8983 177.2811 172.3844 175.5078 168.8801 177.8617 183.4376 180.5317 181.8882 181.2303 176.657 169.8145 179.9948 181.3897 178.6416 192.2602 182.5218 183.6196 178.8469 178.5373 176.3048 187.2674 179.3224 178.1234 180.2402 180.6222 172.0861 186.7716 186.3414 179.2989 177.7202 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 13 13 13 39 39 39 45 45 45 39 39 43 43 45 45 13 13 13 43 43 43 45 45 45 13 13 39 39 43 43 8 8 8 34 34 34 43 43 43 5 5 8 8 43 43 9 9 9 40 40 40 7 7 7 9 9 9 2 2 2 11 11 11 2 2 2 37 37 37 3 3 3 13 13 13 5 5 15 15 24 24 5 5 15 15 46 46 18 18 19 19 18 18 25 25 19 19 19 25 25 25 22 22 46 46 21 21 21 27 27 27 7 7 30 30 31 31 28 28 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 29 29 29 29 29 29 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 32 32 32 32 38 38 38 38 38 38 26 26 26 26 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 41 5 8 34 5 8 34 5 8 34 3 30 3 30 3 30 11 18 40 11 18 40 11 18 40 42 44 42 44 42 44 15 24 46 15 24 46 15 24 46 19 33 19 33 19 33 30 31 33 30 31 33 11 18 39 11 18 39 28 36 42 28 36 42 18 39 40 18 39 40 7 31 33 7 31 33 21 22 21 22 21 22 16 25 16 25 16 25 16 24 16 24 33 34 33 34 11 39 40 11 39 40 27 28 27 28 36 37 42 36 37 42 19 34 19 34 19 34 44 45 44 45 44 172.5383 55.0699 -71.5478 -90.072 152.4596 25.8419 31.2238 -86.2446 147.1377 57.3337 -53.5655 172.2239 61.3247 -63.0631 -173.9623 -152.1483 117.3674 5.6299 103.147 12.6627 -99.0748 -13.8176 -104.3019 143.9606 124.8636 -125.7033 13.2695 122.7025 -109.3942 0.0388 -57.3971 176.3556 69.3831 84.2156 -42.0317 -149.0042 179.1475 52.9002 -54.0724 48.0904 156.1991 -178.4553 -70.3467 -56.9781 51.1306 179.7959 69.4999 -70.2757 -70.1561 179.5478 39.7723 -156.588 -55.8067 49.4375 -48.7196 52.0616 157.3059 139.5139 12.2205 -115.3031 -107.857 124.8497 -2.674 -140.5144 120.7157 -29.8603 102.8555 4.0856 -146.4904 -28.919 91.9699 -143.3408 80.5118 -158.5993 -33.91 135.6951 -108.8056 -88.0531 27.4462 34.0432 149.5426 -99.4478 17.5499 131.6369 -111.3653 14.3189 131.3167 14.2588 -100.8164 126.0511 10.9759 -26.4696 82.392 -137.9389 -29.0773 -166.0134 -49.5907 62.0099 -52.9244 63.4983 175.099 -116.0966 135.5219 10.5562 -97.8253 -118.8427 115.9151 -2.0462 130.0345 4.7923 -113.1691 -12.2937 -118.9085 91.3119 -15.3029 -150.9842 102.401 -0.5681 110.7979 114.1546 -134.4794 -121.4206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0495179529 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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4.410012 3.850736 3.529064 2.548139 4.014546 4.971328 3.712323 4.278165 3.735638 4.279357 3.745230 4.074394 4.538297 4.081489 3.859349 4.022767 4.854673 5.112590 4.310492 4.922838 4.323749 5.768572 4.623582 4.592605 4.051119 3.655275 4.374549 3.746308 3.175751 2.259298 3.823843 1.746194 2.211688 1.571367 2.244613 0.000000 4.198405 6.874356 7.301811 3.187430 2.277285 8.080153 7.784531 3.574213 8.571431 5.971140 5.848586 6.620675 5.760196 0.987117 1.565530 3.258575 4.961856 5.210165 4.906638 1.736199 2.129457 2.376435 3.138475 2.216280 4.134946 3.365594 3.261929 3.687948 7.124269 6.855961 7.860716 5.226747 5.854828 4.461220 4.672642 5.515200 5.033735 5.736253 5.130320 6.574158 3.670523 3.894304 3.623257 2.878889 3.810576 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:.6294,-.4311,1.4605;-.5379,4.2527,-.4411;3.4714,-.0843,2.9146;.4308,-2.7514,-.0612;-.4874,-2.7458,-.4194;4.1395,1.9976,.1132;4.3287,1.0445,-.0265;.5344,-3.5837,.4163;4.4425,2.4384,-.6904;-.6873,3.3357,-.7028;.1167,2.8506,-.4198;3.1512,-.8598,2.4372;2.2128,-.6608,2.2219;-2.0729,-2.4154,-1.0382;-2.4878,-3.0471,-1.6387;-1.9272,.7147,-1.3531;.9586,.4738,-2.2073;1.1823,1.0256,-1.3695;1.4706,-.4182,-2.0803;-3.6608,-1.6159,.9993;-4.083,-.8608,.5204;-4.3801,-2.1302,1.3863;-1.5879,.1037,-2.0216;-1.7907,-.7985,-1.6804;-.0445,.2916,-2.1541;-4.5195,.5695,-.3752;-4.2645,.4221,-1.295;-3.8694,1.2233,-.0326;4.2482,-.7606,-.0597;3.8991,-.8638,.8599;5.0807,-1.249,-.0836;2.2675,-1.6632,-1.773;3.0064,-1.3736,-1.1908;1.6613,-2.162,-1.1809;-2.6974,2.2763,.7893;-3.1265,3.0097,1.2478;-1.9787,2.6827,.2452;1.4229,1.6995,-.0187;1.1814,.955,.587;2.3921,1.8603,.0761;-1.8893,.1193,2.3652;-2.1444,.9213,1.8628;.5446,-1.2458,.9197;-2.4848,-.5725,2.0164;-.2712,-.2539,1.8251;-2.7107,-2.2677,-.2995; 0.3783216 0.2064867 0.1842554 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= 526 526 526 526 526 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= 1.27D-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= 525 523 524 524 525 MxSgAt= 46 MxSgA2= 46. 1 -5.81521612e-01 -9.18527734e-01 1.01407369e-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 -0.000930866 -0.000012821 -0.001036838 -0.001027654 0.003431898 0.000471803 -0.002525249 0.002296089 -0.001048356 -0.001442508 0.000790047 0.001215142 0.001497283 -0.000038685 0.000297755 -0.001458300 0.002483184 -0.000798509 -0.000239526 -0.002888161 -0.000865827 -0.000825023 -0.001853431 -0.002006900 -0.000508794 0.000837330 0.003229685 0.002202698 -0.000297111 0.001524366 -0.002597035 -0.002685486 0.000303456 -0.000674113 -0.002286156 -0.000566079 0.002958053 0.001185756 0.000031769 -0.000394270 -0.000340781 0.001108797 0.001390576 -0.001899036 0.000409206 0.000793784 0.003138310 -0.000565543 0.000499207 -0.000658519 0.001164527 0.000791051 -0.000764657 0.000771218 0.001427683 0.002006394 0.000817819 -0.001828360 0.000898672 -0.000832739 0.000433888 0.000359983 -0.000120679 0.001212474 -0.001010226 -0.002179191 0.001324640 -0.000315553 0.001381739 0.000252771 -0.001604196 -0.001542990 -0.002168025 0.000105636 0.000829580 0.001830739 0.000105839 -0.001652264 0.001050041 -0.001483246 0.003301131 -0.002115700 0.001887410 -0.000081114 0.001106385 0.000341070 0.000991328 0.000003410 -0.000116014 -0.000481949 -0.002227603 -0.001565684 0.000755031 -0.000931548 -0.002433241 0.000898562 -0.001571184 0.000503827 -0.000256962 0.000672019 -0.000053056 -0.001366495 0.000119351 -0.001828066 -0.001150567 0.000606026 0.002626415 -0.001139090 0.000150507 0.000085907 0.000115964 -0.000887122 0.001974778 -0.000466169 -0.000399950 0.000250984 0.000315329 0.001736254 0.000140635 -0.000642253 -0.001515034 0.000811980 -0.002371272 0.001285803 0.002185605 0.001698018 0.000232833 -0.001749446 0.000010231 0.002655422 -0.002492943 -0.000351201 -0.000433879 -0.000273128 0.000576097 0.000468843 0.000201895 -0.000695567 0.003431898 0.001408607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67125230360 -1147.67125254891 -0.000000245307 -1147.67125254918 -0.000000000273 -1147.67125255182 -0.000000002633 -1147.67125255189 -0.000000000071 -1147.67125255 5 1.143714949504e+03 -5.615834469817e+03 1.862830160527e+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) PT62203.700S Tue Nov 5 17:33:40 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 -0.871006 0.323727 0.310159 -0.742015 0.419763 -0.719238 0.402578 0.345585 0.313893 -0.765038 0.442083 -0.703192 0.390259 -0.776711 0.358073 0.308655 -0.726455 0.518201 0.481443 -0.784247 0.448797 0.344724 -0.684907 0.425358 0.488721 -0.721496 0.313062 0.420611 -0.759682 0.435314 0.345637 -0.709152 0.384141 0.372779 -0.801917 0.335081 0.468305 -0.898842 0.435670 0.487961 -0.748323 0.392289 0.408996 0.368840 0.482373 0.439145 1.00000 -19.17096 -19.13704 -19.13657 -19.13351 -19.13306 -19.13285 -19.13156 -19.12923 -19.12844 -19.12790 -19.12662 -19.12662 -19.12578 -19.11992 -19.11581 -1.07676 -1.03593 -1.03126 -1.02912 -1.02415 -1.02350 -1.02184 -1.01789 -1.01469 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1.41041 1.42001 1.42810 1.43340 1.43797 1.44838 1.45905 1.46678 1.47646 1.48546 1.49742 1.51916 1.52401 1.53373 1.53736 1.55851 1.56558 1.56851 1.57420 1.58200 1.58749 1.60019 1.61027 1.61283 1.62256 1.63069 1.64022 1.64801 1.65759 1.66652 1.67101 1.68144 1.68630 1.69535 1.70248 1.72015 1.73115 1.73978 1.74387 1.75703 1.78156 1.78728 1.79373 1.80394 1.81412 1.82262 1.83319 1.85419 1.86396 1.87052 1.90815 2.01318 2.02472 2.02937 2.03145 2.03888 2.04665 2.04946 2.05137 2.06218 2.11437 2.22276 2.24036 2.24316 2.25060 2.27155 2.27580 2.28908 2.29431 2.30834 2.31727 2.32761 2.33711 2.35414 2.37617 2.39147 2.39831 2.42488 2.43016 2.44927 2.46076 2.48472 2.52390 2.57235 2.58445 2.59133 2.59406 2.60759 2.61092 2.61873 2.62787 2.63214 2.68647 2.68783 2.70782 2.71563 2.71831 2.72815 2.73979 2.74345 2.75527 2.76466 2.77294 2.79180 2.80050 2.81025 2.82610 2.83052 2.87171 2.87580 2.88761 2.93243 2.93345 2.98140 3.07243 3.07700 3.08171 3.08319 3.09040 3.09541 3.09837 3.10661 3.11124 3.11342 3.11590 3.11878 3.12565 3.12990 3.13386 3.14108 3.14790 3.15049 3.15383 3.15693 3.16139 3.16669 3.17011 3.17686 3.18790 3.19682 3.19856 3.20466 3.27871 3.29049 3.29701 3.30345 3.30786 3.31042 3.31367 3.31705 3.32220 3.32413 3.32968 3.33666 3.34204 3.35351 3.35717 3.37100 3.51054 3.67477 3.68446 3.69530 3.70643 3.71214 3.71484 3.72194 3.72477 3.73296 3.73929 3.74293 3.75414 3.76073 3.80122 3.88366 3.89544 3.90276 3.91026 3.91625 3.91917 3.92483 3.93150 3.93531 3.93757 3.94751 3.95601 3.95770 3.96213 3.97997 4.00761 4.98815 4.99537 5.00496 5.01652 5.01974 5.02549 5.02905 5.03829 5.05083 5.05661 5.05852 5.06889 5.07300 5.14395 5.20438 5.37449 5.39409 5.40108 5.40451 5.42585 5.43295 5.44902 5.45812 5.46694 5.47919 5.48175 5.50287 5.51205 5.56251 5.64641 5.65266 5.65781 5.66204 5.66897 5.67015 5.67351 5.67958 5.68294 5.69855 5.71171 5.72450 5.74874 5.75548 5.76290 5.78932 49.86779 49.88473 49.89009 49.89130 49.90168 49.90254 49.91935 49.92211 49.93349 49.93544 49.94188 49.94945 49.95181 49.96575 49.99789 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 -0.819636 0.335255 0.305077 -0.754813 0.420017 -0.715058 0.386469 0.344644 0.318634 -0.753408 0.421055 -0.695315 0.387262 -0.756400 0.352275 0.318878 -0.668274 0.485275 0.480136 -0.780064 0.435727 0.356163 -0.704578 0.428617 0.490251 -0.712200 0.312346 0.406863 -0.739449 0.416808 0.343667 -0.723355 0.387578 0.385591 -0.782174 0.345222 0.439059 -0.854092 0.398236 0.480876 -0.771790 0.402499 0.394407 0.373320 0.458456 0.419943 1.00000 -8.05141359e-01 -7.43638292e-01 -4.28219595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0465 -1.8901 -1.0884 2.9909 -49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317 23.0287 18.1085 -41.1372 12.4269 -0.2382 4.7317 92.4537 11.0949 1.6647 -77.5730 -58.8403 -7.4705 -11.5623 3.6166 9.6735 -32.3657 -3481.7671 -1112.3500 -1438.2326 182.3208 -192.4605 26.5794 39.7383 102.4120 63.9121 -743.6208 -863.7138 -523.8577 -41.3947 -87.6021 124.4540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6712526 5.271E-9 9.152E-6 12.3343779,8.7370252,-21.0714032,-4.0790812,-18.3003071,10.718916 C01 [X(H31O15)] 0.951345 -0.682172 -0.1191913 0.000005779 0.000000008 0.000020784 -0.000003302 -0.000004441 0.000001846 0.000004095 -0.000002206 -0.000005156 -0.000006038 0.000004318 0.000002026 0.000002946 0.000002222 -0.000003855 -0.000001733 -0.000021528 0.000010341 0.000002990 -0.000006422 -0.000001518 0.000006584 0.000000714 -0.000001998 -0.000000168 0.000000350 -0.000008291 -0.000014256 0.000001606 0.000009940 0.000004299 -0.000003343 0.000001572 -0.000013196 -0.000005658 -0.000001877 -0.000002689 -0.000007806 0.000000929 0.000003504 -0.000004836 -0.000014937 -0.000003392 0.000002298 -0.000002448 0.000005197 -0.000005088 -0.000003718 0.000008551 0.000012204 0.000005829 -0.000001163 -0.000003515 -0.000004903 -0.000009337 -0.000025652 -0.000009450 0.000001375 0.000009594 -0.000009403 -0.000009034 -0.000014190 -0.000001100 0.000003488 0.000012970 0.000002011 -0.000016435 -0.000003147 -0.000002708 0.000010268 0.000020941 0.000007730 0.000011757 -0.000001650 -0.000003572 -0.000001700 0.000017796 0.000020114 0.000000386 0.000002893 -0.000004638 -0.000003413 -0.000002638 -0.000002603 0.000007086 -0.000000518 0.000013264 0.000004625 -0.000004428 -0.000022755 -0.000000823 -0.000005334 -0.000007026 -0.000008494 0.000000507 0.000012656 0.000000554 -0.000001176 -0.000002074 0.000017162 0.000010661 -0.000009438 0.000004038 -0.000010570 -0.000012125 -0.000009983 0.000007167 0.000007744 -0.000003681 0.000003461 -0.000004217 -0.000007551 0.000008033 -0.000011881 0.000000548 0.000003455 0.000015952 0.000002300 -0.000003424 0.000001178 -0.000001433 -0.000016731 -0.000014101 0.000007436 0.000021572 0.000026643 0.000006056 -0.000018649 -0.000004610 -0.000007363 0.000008634 -0.000002354 -0.000000268 0.000010292 -0.000007304 0.000004427 0.000011251 0.000019501 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:-1.097,-.0936,-1.2611;.357,3.964,1.6265;-4.2856,.1551,-1.5489;-.2224,-2.6833,-.7438;.7607,-2.6206,-.7108;-4.0564,1.1811,1.8457;-4.1213,.2108,1.7113;-.4332,-3.3454,-1.4135;-4.0844,1.3087,2.8022;.6489,3.0518,1.5066;-.1696,2.5364,1.3449;-3.7674,-.6566,-1.4833;-2.8285,-.3669,-1.5191;2.4372,-2.2106,-.5465;3.0779,-2.9064,-.3531;2.2074,.6159,.8228;-.1686,-.3668,2.4055;-.7092,.3564,1.9144;-.6328,-1.2589,2.1553;3.1475,-.5869,-2.5889;3.6612,.0583,-2.0434;3.7159,-.8315,-3.3297;2.1668,-.2127,1.3198;2.2947,-.9264,.6521;.7608,-.3462,1.9833;4.2911,1.2199,-.9066;4.3875,.769,-.058;3.5205,1.82,-.7897;-3.9161,-1.4823,1.1137;-3.9082,-1.2506,.1522;-4.6527,-2.0951,1.2326;-1.4035,-2.4807,1.7163;-2.3176,-2.1692,1.5264;-1.0141,-2.671,.8337;2.0675,2.843,-.8027;2.258,3.7415,-1.1002;1.5622,2.9405,.0417;-1.4549,1.3405,1.0132;-1.3946,.8589,.1507;-2.4034,1.3487,1.2859;.8982,1.1303,-2.6704;1.2612,1.7834,-2.036;-.7736,-1.0021,-1.0783;1.6225,.4831,-2.7773;-.3968,.3376,-1.8081;2.762,-1.7447,-1.3539; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF39 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:-1.097,-.0936,-1.2611;.357,3.964,1.6265;-4.2856,.1551,-1.5489;-.2224,-2.6833,-.7438;.7607,-2.6206,-.7108;-4.0564,1.1811,1.8457;-4.1213,.2108,1.7113;-.4332,-3.3454,-1.4135;-4.0844,1.3087,2.8022;.6489,3.0518,1.5066;-.1696,2.5364,1.3449;-3.7674,-.6566,-1.4833;-2.8285,-.3669,-1.5191;2.4372,-2.2106,-.5465;3.0779,-2.9064,-.3531;2.2074,.6159,.8228;-.1686,-.3668,2.4055;-.7092,.3564,1.9144;-.6328,-1.2589,2.1553;3.1475,-.5869,-2.5889;3.6612,.0583,-2.0434;3.7159,-.8315,-3.3297;2.1668,-.2127,1.3198;2.2947,-.9264,.6521;.7608,-.3462,1.9833;4.2911,1.2199,-.9066;4.3875,.769,-.058;3.5205,1.82,-.7897;-3.9161,-1.4823,1.1137;-3.9082,-1.2506,.1522;-4.6527,-2.0951,1.2326;-1.4035,-2.4807,1.7163;-2.3176,-2.1692,1.5264;-1.0141,-2.671,.8337;2.0675,2.843,-.8027;2.258,3.7415,-1.1002;1.5622,2.9405,.0417;-1.4549,1.3405,1.0132;-1.3946,.8589,.1507;-2.4034,1.3487,1.2859;.8982,1.1303,-2.6704;1.2612,1.7834,-2.036;-.7736,-1.0021,-1.0783;1.6225,.4831,-2.7773;-.3968,.3376,-1.8081;2.762,-1.7447,-1.3539; Optimization 14H2OH3O CONF39 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/CONF39/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 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 26 26 28 29 29 29 32 32 35 35 35 38 38 41 41 41 13 39 43 45 10 12 5 8 34 43 14 7 9 40 29 11 37 38 13 30 15 24 46 23 18 19 25 38 32 21 22 46 26 24 25 27 28 35 30 31 33 33 34 36 37 42 39 40 42 44 45 1.7719 1.7289 0.9815 0.9876 0.9653 0.9653 0.9856 0.9651 1.7651 1.8006 1.7337 0.9817 0.9653 1.7532 1.8072 0.9807 1.7299 1.7867 0.9831 1.7457 0.9654 1.7624 0.9871 0.9671 1.0278 1.0363 1.021 1.5287 1.5098 0.9888 0.9652 1.7362 1.7431 0.9857 1.5604 0.9657 0.9836 1.7771 0.9891 0.9655 1.7881 0.9843 0.9832 0.9655 0.9888 1.8149 0.9897 0.987 0.9802 0.9772 1.7462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 39 39 43 5 5 5 8 8 34 7 7 9 2 2 11 3 3 13 5 5 5 15 15 24 18 18 19 21 21 22 16 16 24 21 21 27 7 7 7 30 30 31 19 19 33 28 28 28 36 36 37 11 11 11 18 18 39 42 42 44 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 34 43 34 43 43 9 40 40 11 37 37 13 30 30 15 24 46 24 46 46 19 25 25 22 46 46 24 25 25 27 28 28 30 31 33 31 33 33 33 34 34 36 37 42 37 42 42 18 39 40 39 40 40 44 45 45 92.045 101.9071 132.803 114.4962 109.5005 105.8821 106.5448 114.644 104.6049 121.803 116.4121 91.2744 105.3293 96.4902 109.33 105.35 109.0045 105.4966 105.2138 107.8526 102.2104 119.3644 99.1224 110.6282 116.2629 106.5994 103.8237 104.7536 105.4902 108.9836 106.4336 99.0917 120.5098 105.4757 109.2511 110.0643 107.3327 101.5924 104.9915 95.9078 117.8588 112.6455 105.9313 107.8913 114.1921 105.9033 102.4417 104.8238 112.123 117.9263 91.8403 105.7968 114.9373 114.2573 88.312 116.3391 129.3855 99.8281 108.1342 107.661 103.7466 104.9229 107.6421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 10 1 17 17 20 14 17 26 12 29 4 10 1 6 35 1 1 14 4 6 10 1 17 17 20 14 17 26 12 29 4 10 1 6 35 1 1 14 5 7 11 13 18 19 21 24 25 28 30 33 34 37 39 40 42 43 45 46 5 7 11 13 18 19 21 24 25 28 30 33 34 37 39 40 42 43 45 46 14 29 38 12 38 32 26 23 23 35 29 32 32 35 38 38 41 4 41 20 14 29 38 12 38 32 26 23 23 35 29 32 32 35 38 38 41 4 41 20 2 1 15 6 4 1 6 1 1 4 2 1 2 1 7 3 6 16 2 1 2 1 15 6 4 1 6 1 1 4 2 1 2 1 7 3 6 16 2 1 -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 -2 169.3367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.5884 169.4461 174.515 172.8223 175.9393 169.2848 177.5825 178.8983 177.2811 172.3844 175.5078 168.8801 177.8617 183.4376 180.5317 181.8882 181.2303 176.657 169.8145 179.9948 181.3897 178.6416 192.2602 182.5218 183.6196 178.8469 178.5373 176.3048 187.2674 179.3224 178.1234 180.2402 180.6222 172.0861 186.7716 186.3414 179.2989 177.7202 170.1356 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 13 13 13 39 39 39 45 45 45 39 39 43 43 45 45 13 13 13 43 43 43 45 45 45 13 13 39 39 43 43 8 8 8 34 34 34 43 43 43 5 5 8 8 43 43 9 9 9 40 40 40 7 7 7 9 9 9 2 2 2 11 11 11 2 2 2 37 37 37 3 3 3 13 13 13 5 5 15 15 24 24 5 5 15 15 46 46 18 18 19 19 18 18 25 25 19 19 19 25 25 25 22 22 46 46 21 21 21 27 27 27 7 7 30 30 31 31 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 29 29 29 29 29 29 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 32 32 32 32 38 38 38 38 38 38 26 26 26 26 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 41 41 5 8 34 5 8 34 5 8 34 3 30 3 30 3 30 11 18 40 11 18 40 11 18 40 42 44 42 44 42 44 15 24 46 15 24 46 15 24 46 19 33 19 33 19 33 30 31 33 30 31 33 11 18 39 11 18 39 28 36 42 28 36 42 18 39 40 18 39 40 7 31 33 7 31 33 21 22 21 22 21 22 16 25 16 25 16 25 16 24 16 24 33 34 33 34 11 39 40 11 39 40 27 28 27 28 36 37 42 36 37 42 19 34 19 34 19 34 44 45 44 45 44 45 172.5383 55.0699 -71.5478 -90.072 152.4596 25.8419 31.2238 -86.2446 147.1377 57.3337 -53.5655 172.2239 61.3247 -63.0631 -173.9623 -152.1483 117.3674 5.6299 103.147 12.6627 -99.0748 -13.8176 -104.3019 143.9606 124.8636 -125.7033 13.2695 122.7025 -109.3942 0.0388 -57.3971 176.3556 69.3831 84.2156 -42.0317 -149.0042 179.1475 52.9002 -54.0724 48.0904 156.1991 -178.4553 -70.3467 -56.9781 51.1306 179.7959 69.4999 -70.2757 -70.1561 179.5478 39.7723 -156.588 -55.8067 49.4375 -48.7196 52.0616 157.3059 139.5139 12.2205 -115.3031 -107.857 124.8497 -2.674 -140.5144 120.7157 -29.8603 102.8555 4.0856 -146.4904 -28.919 91.9699 -143.3408 80.5118 -158.5993 -33.91 135.6951 -108.8056 -88.0531 27.4462 34.0432 149.5426 -99.4478 17.5499 131.6369 -111.3653 14.3189 131.3167 14.2588 -100.8164 126.0511 10.9759 -26.4696 82.392 -137.9389 -29.0773 -166.0134 -49.5907 62.0099 -52.9244 63.4983 175.099 -116.0966 135.5219 10.5562 -97.8253 -118.8427 115.9151 -2.0462 130.0345 4.7923 -113.1691 -12.2937 -118.9085 91.3119 -15.3029 -150.9842 102.401 -0.5681 110.7979 114.1546 -134.4794 -121.4206 -10.0546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00065 0.00081 0.00086 0.00107 0.00119 0.00152 0.00153 0.00159 0.00163 0.00195 0.00218 0.00229 0.00240 0.00259 0.00291 0.00300 0.00310 0.00346 0.00386 0.00406 0.00436 0.00449 0.00463 0.00502 0.00508 0.00544 0.00576 0.00626 0.00653 0.00674 0.00681 0.00702 0.00784 0.00810 0.00825 0.00846 0.00882 0.00898 0.00922 0.00971 0.01047 0.01069 0.01100 0.01139 0.01154 0.01172 0.01196 0.01235 0.01262 0.01287 0.01319 0.01357 0.01375 0.01383 0.01423 0.01451 0.01464 0.01552 0.01594 0.01609 0.01633 0.01658 0.01740 0.01768 0.01802 0.01844 0.01877 0.01955 0.02029 0.02041 0.02139 0.02184 0.02206 0.02261 0.02270 0.02436 0.02567 0.02793 0.02844 0.03028 0.03381 0.03438 0.03684 0.04036 0.04176 0.04294 0.04525 0.04724 0.04985 0.05274 0.05351 0.05424 0.05544 0.05755 0.06185 0.06537 0.06882 0.07319 0.10531 0.15025 0.28397 0.31140 0.34343 0.36683 0.38695 0.39565 0.42097 0.42371 0.42661 0.43507 0.43674 0.44101 0.44715 0.44881 0.44969 0.45289 0.45539 0.45729 0.46484 0.47142 0.47479 0.52341 0.52549 0.52562 0.52571 0.52581 0.52588 0.52663 0.52704 0.52716 0.52766 Angle between quadratic step and forces= 76.00 degrees. 1 2 3 0.00327656 0.00001200 0.00000000 0.00000850 0.00000195 0.00000195 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 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 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 3.34837 3.26715 1.85473 1.86631 1.82408 1.82418 1.86254 1.82372 3.33551 3.40263 3.27625 1.85515 1.82423 3.31314 3.41510 1.85321 3.26908 3.37634 1.85787 3.29882 1.82435 3.33050 1.86538 1.82752 1.94233 1.95827 1.92936 2.88874 2.85320 1.86851 1.82392 3.28094 3.29405 1.86271 2.94873 1.82498 1.85882 3.35819 1.86915 1.82456 3.37894 1.86010 1.85805 1.82450 1.86858 3.42973 1.87024 1.86507 1.85233 1.84656 3.29983 1.60649 1.77861 2.31785 1.99834 1.91114 1.84799 1.85956 2.00092 1.82570 2.12586 2.03177 1.59304 1.83834 1.68407 1.90817 1.83871 1.90249 1.84126 1.83633 1.88238 1.78391 2.08330 1.73001 1.93083 2.02917 1.86051 1.81206 1.82830 1.84115 1.90212 1.85762 1.72948 2.10329 1.84090 1.90679 1.92098 1.87331 1.77312 1.83245 1.67391 2.05702 1.96604 1.84885 1.88306 1.99303 1.84836 1.78795 1.82952 1.95692 2.05820 1.60291 1.84650 2.00603 1.99417 1.54134 2.03050 2.25820 1.74233 1.88730 1.87904 1.81072 1.83125 1.87871 2.95548 2.87261 2.95739 3.04586 3.01632 3.07072 2.95458 3.09940 3.12236 3.09414 3.00867 3.06319 2.94751 3.10427 3.20159 3.15087 3.17455 3.16307 3.08325 2.96382 3.14150 3.16585 3.11788 3.35557 3.18561 3.20477 3.12147 3.11606 3.07710 3.26843 3.12977 3.10884 3.14578 3.15245 3.00347 3.25978 3.25227 3.12936 3.10180 2.96943 3.01136 0.96115 -1.24874 -1.57205 2.66092 0.45103 0.54496 -1.50525 2.56804 1.00066 -0.93490 3.00587 1.07032 -1.10066 -3.03622 -2.65549 2.04845 0.09826 1.80025 0.22101 -1.72918 -0.24116 -1.82041 2.51259 2.17928 -2.19394 0.23160 2.14156 -1.90929 0.00068 -1.00177 3.07799 1.21096 1.46984 -0.73359 -2.60061 3.12671 0.92328 -0.94374 0.83934 2.72619 -3.11463 -1.22778 -0.99446 0.89240 3.13803 1.21300 -1.22654 -1.22446 3.13370 0.69416 -2.73298 -0.97401 0.86285 -0.85032 0.90865 2.74551 2.43498 0.21329 -2.01242 -1.88246 2.17904 -0.04667 -2.45244 2.10689 -0.52116 1.79517 0.07131 -2.55674 -0.50473 1.60518 -2.50177 1.40520 -2.76808 -0.59184 2.36833 -1.89902 -1.53682 0.47903 0.59417 2.61001 -1.73569 0.30630 2.29750 -1.94369 0.24991 2.29191 0.24886 -1.75958 2.20001 0.19157 -0.46198 1.43801 -2.40749 -0.50749 -2.89748 -0.86552 1.08228 -0.92370 1.10826 3.05605 -2.02627 2.36530 0.18424 -1.70737 -2.07420 2.02310 -0.03571 2.26953 0.08364 -1.97517 -0.21457 -2.07535 1.59369 -0.26709 -2.63517 1.78723 -0.00992 1.93379 1.99237 -2.34711 -2.11919 -0.17549 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 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8.714740 8.642160 5.361480 9.221506 5.535115 5.682992 7.483823 6.524711 2.981004 3.462121 3.261799 5.885565 5.903655 6.148292 0.988773 0.000000 5.290280 7.670906 8.256395 5.062173 4.335027 9.552138 9.376479 5.215950 10.150053 6.919250 6.949194 7.709629 6.806107 3.358978 3.684041 4.649026 6.942390 6.963667 7.012710 0.965174 1.564994 0.000000 4.162595 4.562273 7.070931 4.008771 3.449359 6.399018 6.314414 4.903525 6.602202 3.604958 3.607868 6.577845 5.747735 2.747360 3.299162 0.967080 2.579984 2.991454 3.103222 4.047188 3.690176 4.939628 0.000000 3.982140 5.349829 7.022466 3.372079 2.660977 6.797317 6.601518 4.190425 7.093081 4.389206 4.306268 6.432834 5.592413 1.762425 2.354548 1.554209 3.074981 3.501822 3.307643 3.368439 3.178373 4.228801 0.985702 0.000000 3.747190 4.343770 6.180175 3.723685 3.525745 5.055427 4.921248 4.686080 5.185088 3.433097 3.095572 5.711211 5.015095 3.561821 4.169192 2.089302 1.020971 1.630753 1.674687 5.163298 4.978948 6.098830 1.560401 2.112302 0.000000 5.557190 5.424384 8.666368 5.969319 5.220278 8.789617 8.867865 6.589228 9.160292 4.737602 5.167207 8.294111 7.319997 3.915996 4.336390 2.774388 5.777192 5.805759 6.305851 2.720759 1.743136 3.226525 3.394368 3.319859 4.823600 0.000000 5.680746 5.412117 8.821684 5.799940 5.006876 8.665659 8.708659 6.481084 8.957931 4.651495 5.085174 8.400299 7.449576 3.594476 3.912823 2.356269 5.302508 5.480633 5.849273 3.127495 2.230295 3.703528 2.791711 2.785358 4.308551 0.965738 0.000000 5.020504 4.521388 8.017706 5.855851 5.228916 8.047579 8.200076 6.534717 8.425989 3.877714 4.322820 7.728362 6.754644 4.180750 4.767092 2.402973 5.347974 5.229275 5.949989 3.028105 2.166837 3.676948 3.227151 3.335279 4.471939 0.983647 1.546502 0.000000 3.938986 6.941528 3.147629 4.305369 5.147486 2.765755 1.807196 4.689212 3.266380 6.446097 5.499100 2.729151 3.059222 6.606924 7.286682 6.479580 4.117920 3.782316 3.451845 8.025337 8.351983 8.855179 6.217389 6.252738 4.890871 8.873653 8.682808 8.356546 0.000000 3.352452 6.896239 2.238833 4.054692 4.941647 2.967059 2.147618 4.349174 3.688355 6.411945 5.453599 1.745660 2.177123 6.455550 7.197414 6.429221 4.454636 3.990167 3.839441 7.598512 7.989307 8.391981 6.272656 6.231502 5.096179 8.628619 8.540595 8.093331 0.989110 0.000000 4.782018 7.871789 3.596603 4.886706 5.775601 3.386013 2.414316 5.135136 3.791134 7.394121 6.446856 3.198321 3.726449 7.310650 7.933164 7.387766 4.946747 4.693135 4.208399 8.816026 9.191820 9.614789 7.075058 7.068935 5.738331 9.775326 9.570475 9.285451 0.965517 1.560393 0.000000 3.828454 6.681454 5.090828 2.736427 3.254792 4.523724 3.825025 3.388911 4.767236 5.904661 5.179953 4.376391 4.119122 4.465872 4.954401 4.840041 2.543354 2.927491 1.509847 6.544669 6.799402 7.374896 4.248259 4.150308 3.051480 7.280243 6.873416 7.001564 2.770090 3.198996 3.307618 0.000000 3.683459 6.691739 4.328161 3.131795 3.832056 3.788093 2.991899 3.684789 4.104236 6.004936 5.175845 3.667095 3.575519 5.187222 5.760889 5.359843 2.939369 3.019228 2.015685 7.021904 7.310993 7.859627 4.896980 4.856217 3.606775 7.815392 7.490115 7.440555 1.788059 2.293940 2.354640 0.984320 0.000000 3.322328 6.821392 4.936290 1.765077 2.353245 5.011836 4.327742 2.417080 5.398111 5.997379 5.300122 4.123918 3.759904 3.745453 4.267122 4.602385 2.914558 3.228857 1.971311 5.777253 6.130602 6.564284 4.049354 3.744967 3.142679 6.805324 6.465719 6.585368 3.148499 3.295137 3.705446 0.983236 1.559124 0.000000 4.341412 3.175455 6.938534 5.982217 5.618439 6.875907 7.179778 6.702486 7.293442 2.718260 3.116211 6.837824 5.898147 5.073615 5.854787 2.760754 5.059178 4.612619 5.732934 4.015151 3.440057 4.754454 3.721843 4.046790 4.431751 2.754936 3.199771 1.777076 7.627886 7.306077 8.584210 6.836300 7.055201 6.525185 0.000000 5.098106 3.331440 7.475499 6.896223 6.547524 7.423385 7.814486 7.587233 7.834106 3.140159 3.650259 7.469670 6.551988 5.980536 6.739804 3.670136 5.920869 5.417750 6.630165 4.662928 4.052761 5.292304 4.636862 4.986122 5.334735 3.244886 3.802184 2.320008 8.385136 8.032007 9.341693 7.749571 7.922895 7.454345 0.965484 0.000000 4.239623 2.238729 6.669718 5.952197 5.668687 6.157840 6.522321 6.753669 6.493602 1.729924 2.204747 6.608239 5.714363 5.257914 6.053018 2.535770 4.418313 3.917195 5.188454 4.677152 4.130414 5.498373 3.455678 3.982732 3.900603 3.362495 3.564775 2.404508 7.121989 6.892275 8.087092 6.402288 6.585309 6.225219 0.988811 1.558744 0.000000 2.712446 3.246807 3.997811 4.560404 4.855023 2.736092 2.978737 5.375047 3.180455 2.756456 1.786684 3.945667 3.348894 5.494742 6.359994 3.738196 2.551105 1.528656 2.955869 6.154093 6.096010 7.093338 3.952619 4.396518 2.948840 6.059442 5.967250 5.313708 3.746473 3.670724 4.698682 3.885743 3.650417 4.039648 4.238206 4.900774 3.550627 0.000000 1.728901 3.858464 3.426661 3.836822 4.182578 3.172054 3.207800 4.587750 3.803576 3.289881 2.396002 3.255241 2.519384 4.958916 5.868083 3.672237 2.844187 1.957743 3.013890 5.497903 5.569197 6.409959 3.898509 4.129142 3.075130 5.794427 5.786563 5.095748 3.573031 3.281509 4.528994 3.688369 3.451585 3.615408 4.102673 4.818352 3.617710 0.989690 0.000000 3.205349 3.817807 3.606041 5.013328 5.454654 1.753236 2.103966 5.762248 2.264105 3.502290 2.530643 3.681018 3.315486 6.281583 7.129999 4.691621 3.031662 2.061556 3.269623 7.040866 7.037654 7.968847 4.829676 5.258375 3.656695 7.045571 6.946852 6.294714 3.214434 3.210352 4.113632 3.981165 3.527110 4.276976 5.155996 5.757481 4.450647 0.986952 1.595694 0.000000 2.732231 5.175595 5.392648 4.417129 4.234161 6.704214 6.726099 4.835770 7.403201 4.604606 4.386410 5.135160 4.178021 4.247494 5.139648 3.765826 5.398565 4.919724 5.598202 2.831047 3.029255 3.496052 4.397135 4.149622 4.884316 3.825028 4.373816 3.299892 6.657577 6.061159 7.513316 6.130310 6.232297 5.512324 2.790905 3.336697 3.327663 4.376171 3.645520 5.157646 0.000000 3.112063 4.357399 5.801346 4.880820 4.626227 6.611188 6.744385 5.437254 7.225560 3.812387 3.747683 5.616552 4.649432 4.421997 5.303494 3.229776 5.137608 4.639525 5.514536 3.079343 2.955687 3.812700 4.008261 3.954407 4.576144 3.282292 3.836050 2.580531 6.884091 6.380960 7.791125 6.274037 6.412645 5.766647 1.814937 2.388258 2.397151 4.107499 3.562326 4.965271 0.980211 0.000000 0.981479 5.766865 3.727577 1.800592 2.260210 4.908491 4.523290 2.391534 5.599953 5.013962 4.331061 3.040701 2.195562 3.471696 4.357352 3.888308 3.592616 3.287259 3.246892 4.222489 4.660772 5.025225 3.875570 3.523459 3.486906 5.533346 5.551095 5.146557 3.861486 3.376638 4.645718 3.223839 3.245109 2.549314 4.788811 5.629705 4.717477 3.213528 2.315073 3.711103 3.142744 3.580054 0.000000 3.166585 5.754317 6.043358 4.191061 3.827049 7.355933 7.294720 4.554529 8.023767 5.089060 4.941730 5.658978 4.702909 3.591177 4.414075 3.649785 5.549068 5.240756 5.696649 1.872486 2.208037 2.532885 4.191290 3.768232 4.908599 3.341262 3.888648 3.056210 7.048365 6.494353 7.880691 6.175245 6.409477 5.471718 3.109087 3.719428 3.740218 4.957225 4.221117 5.785097 0.977157 1.539759 3.291469 0.000000 0.987607 5.051333 3.901666 3.207593 3.360721 5.239695 5.125795 3.704256 5.982947 4.410012 3.850736 3.529064 2.548139 4.014546 4.971328 3.712323 4.278165 3.735638 4.279357 3.745230 4.074394 4.538297 4.081489 3.859349 4.022767 4.854673 5.112590 4.310492 4.922838 4.323749 5.768572 4.623582 4.592605 4.051119 3.655275 4.374549 3.746308 3.175751 2.259298 3.823843 1.746194 2.211688 1.571367 2.244613 0.000000 4.198405 6.874356 7.301811 3.187430 2.277285 8.080153 7.784531 3.574213 8.571431 5.971140 5.848586 6.620675 5.760196 0.987117 1.565530 3.258575 4.961856 5.210165 4.906638 1.736199 2.129457 2.376435 3.138475 2.216280 4.134946 3.365594 3.261929 3.687948 7.124269 6.855961 7.860716 5.226747 5.854828 4.461220 4.672642 5.515200 5.033735 5.736253 5.130320 6.574158 3.670523 3.894304 3.623257 2.878889 3.810576 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:.6294,-.4311,1.4605;-.5379,4.2527,-.4411;3.4714,-.0843,2.9146;.4308,-2.7514,-.0612;-.4874,-2.7458,-.4194;4.1395,1.9976,.1132;4.3287,1.0445,-.0265;.5344,-3.5837,.4163;4.4425,2.4384,-.6904;-.6873,3.3357,-.7028;.1167,2.8506,-.4198;3.1512,-.8598,2.4372;2.2128,-.6608,2.2219;-2.0729,-2.4154,-1.0382;-2.4878,-3.0471,-1.6387;-1.9272,.7147,-1.3531;.9586,.4738,-2.2073;1.1823,1.0256,-1.3695;1.4706,-.4182,-2.0803;-3.6608,-1.6159,.9993;-4.083,-.8608,.5204;-4.3801,-2.1302,1.3863;-1.5879,.1037,-2.0216;-1.7907,-.7985,-1.6804;-.0445,.2916,-2.1541;-4.5195,.5695,-.3752;-4.2645,.4221,-1.295;-3.8694,1.2233,-.0326;4.2482,-.7606,-.0597;3.8991,-.8638,.8599;5.0807,-1.249,-.0836;2.2675,-1.6632,-1.773;3.0064,-1.3736,-1.1908;1.6613,-2.162,-1.1809;-2.6974,2.2763,.7893;-3.1265,3.0097,1.2478;-1.9787,2.6827,.2452;1.4229,1.6995,-.0187;1.1814,.955,.587;2.3921,1.8603,.0761;-1.8893,.1193,2.3652;-2.1444,.9213,1.8628;.5446,-1.2458,.9197;-2.4848,-.5725,2.0164;-.2712,-.2539,1.8251;-2.7107,-2.2677,-.2995; 0.3783216 0.2064867 0.1842554 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= 1.27D-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= 525 523 524 524 525 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67125255195 -1147.67125255 1 1.143714963959e+03 -5.615834471086e+03 1.862830147342e+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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. 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= 6.48D+01 1.29D+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= 2.14D+00 1.46D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.19D-02 1.29D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 6.37D-05 4.77D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 9.45D-08 1.49D-05. 75 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.52D-11 5.64D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.06D-14 2.43D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.13D-17 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 772 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.903 1.453 166.680 -0.400 -0.523 158.499 158.321 1.718 156.088 -1.005 0.045 147.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16920.800S Tue Nov 5 18:09:09 2024 -19.17095 -19.13704 -19.13657 -19.13351 -19.13306 -19.13285 -19.13156 -19.12923 -19.12844 -19.12791 -19.12662 -19.12662 -19.12579 -19.11992 -19.11581 -1.07676 -1.03593 -1.03126 -1.02912 -1.02415 -1.02350 -1.02184 -1.01789 -1.01469 -1.01104 -1.00957 -1.00611 -1.00401 -1.00040 -0.99367 -0.57224 -0.56544 -0.55298 -0.54747 -0.54724 -0.54491 -0.54369 -0.54240 -0.53909 -0.53732 -0.53588 -0.53529 -0.53279 -0.52965 -0.52539 -0.52304 -0.44454 -0.44242 -0.43969 -0.43302 -0.42947 -0.41558 -0.41508 -0.40698 -0.40355 -0.40056 -0.39433 -0.39223 -0.38624 -0.38087 -0.37141 -0.33898 -0.33834 -0.33499 -0.33360 -0.33286 -0.33246 -0.32987 -0.32868 -0.32788 -0.32641 -0.32509 -0.32400 -0.32222 -0.31637 -0.00610 0.01614 0.02765 0.04532 0.04801 0.05622 0.06312 0.07327 0.07577 0.07983 0.09058 0.09418 0.10527 0.11222 0.11607 0.12047 0.12567 0.12593 0.12821 0.13403 0.14130 0.14273 0.14532 0.15159 0.16172 0.16239 0.16397 0.16754 0.17547 0.17834 0.18046 0.18479 0.18724 0.18862 0.19855 0.19935 0.20304 0.20616 0.20709 0.21452 0.21815 0.22122 0.22200 0.22822 0.23271 0.23645 0.24263 0.24550 0.25086 0.25172 0.25654 0.25883 0.26203 0.26564 0.26923 0.27459 0.27749 0.28180 0.28305 0.28540 0.28723 0.29075 0.29628 0.29743 0.29941 0.30199 0.30498 0.30911 0.31176 0.31994 0.32896 0.33551 0.34983 0.35805 0.36629 0.37461 0.39047 0.39805 0.39924 0.40681 0.41716 0.43409 0.44284 0.45401 0.45817 0.46584 0.46806 0.47500 0.49140 0.50456 0.51057 0.52231 0.52576 0.53194 0.53728 0.54721 0.55547 0.56220 0.56481 0.56846 0.57059 0.57721 0.58492 0.59495 0.59759 0.61033 0.61624 0.62420 0.63002 0.63342 0.64007 0.64415 0.65634 0.66765 0.67078 0.67248 0.67488 0.68650 0.69318 0.70829 0.72242 0.74258 0.91824 0.93771 0.94401 0.94789 0.95968 0.96877 0.97222 0.98492 0.98991 0.99414 1.00646 1.01220 1.01813 1.02304 1.03110 1.03348 1.03826 1.04773 1.04973 1.05472 1.05861 1.06472 1.07271 1.07450 1.08133 1.08525 1.08965 1.09330 1.10114 1.10794 1.11173 1.11735 1.12274 1.12677 1.13062 1.13472 1.14267 1.14740 1.15107 1.16110 1.16806 1.17533 1.18807 1.19573 1.21129 1.22670 1.23215 1.25257 1.26198 1.26741 1.27834 1.28310 1.29240 1.29431 1.31143 1.31618 1.32191 1.32610 1.33299 1.34224 1.34337 1.35457 1.35844 1.36397 1.37219 1.37536 1.38242 1.38873 1.39540 1.40459 1.41041 1.42001 1.42810 1.43340 1.43797 1.44838 1.45905 1.46678 1.47646 1.48546 1.49742 1.51916 1.52401 1.53373 1.53736 1.55851 1.56558 1.56851 1.57420 1.58200 1.58749 1.60019 1.61027 1.61283 1.62256 1.63069 1.64022 1.64801 1.65759 1.66652 1.67101 1.68144 1.68630 1.69535 1.70248 1.72015 1.73115 1.73978 1.74387 1.75703 1.78156 1.78728 1.79373 1.80394 1.81412 1.82262 1.83319 1.85419 1.86396 1.87052 1.90815 2.01318 2.02472 2.02937 2.03145 2.03888 2.04665 2.04946 2.05137 2.06218 2.11437 2.22276 2.24036 2.24316 2.25060 2.27155 2.27580 2.28908 2.29431 2.30834 2.31727 2.32761 2.33711 2.35414 2.37617 2.39147 2.39831 2.42488 2.43016 2.44927 2.46076 2.48472 2.52390 2.57235 2.58445 2.59133 2.59406 2.60759 2.61092 2.61873 2.62787 2.63214 2.68647 2.68783 2.70782 2.71563 2.71831 2.72815 2.73979 2.74345 2.75527 2.76466 2.77294 2.79180 2.80050 2.81025 2.82610 2.83052 2.87171 2.87580 2.88761 2.93243 2.93345 2.98140 3.07243 3.07700 3.08171 3.08319 3.09040 3.09541 3.09837 3.10661 3.11124 3.11342 3.11590 3.11878 3.12565 3.12990 3.13386 3.14108 3.14790 3.15049 3.15383 3.15693 3.16139 3.16669 3.17011 3.17686 3.18790 3.19682 3.19856 3.20466 3.27871 3.29049 3.29701 3.30345 3.30786 3.31042 3.31367 3.31705 3.32220 3.32413 3.32968 3.33666 3.34204 3.35351 3.35717 3.37100 3.51054 3.67477 3.68446 3.69530 3.70643 3.71214 3.71484 3.72194 3.72477 3.73296 3.73929 3.74292 3.75414 3.76073 3.80122 3.88366 3.89544 3.90276 3.91026 3.91625 3.91917 3.92483 3.93150 3.93531 3.93757 3.94751 3.95601 3.95770 3.96213 3.97997 4.00761 4.98815 4.99537 5.00495 5.01652 5.01974 5.02549 5.02905 5.03829 5.05083 5.05661 5.05852 5.06889 5.07300 5.14395 5.20438 5.37449 5.39409 5.40108 5.40451 5.42585 5.43295 5.44902 5.45812 5.46694 5.47919 5.48175 5.50287 5.51205 5.56251 5.64641 5.65266 5.65781 5.66204 5.66897 5.67015 5.67351 5.67958 5.68294 5.69855 5.71171 5.72450 5.74874 5.75548 5.76290 5.78932 49.86779 49.88473 49.89009 49.89130 49.90168 49.90254 49.91935 49.92211 49.93349 49.93544 49.94188 49.94945 49.95181 49.96575 49.99789 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 -0.819636 0.335255 0.305077 -0.754813 0.420017 -0.715059 0.386469 0.344644 0.318634 -0.753408 0.421055 -0.695316 0.387262 -0.756400 0.352275 0.318878 -0.668272 0.485275 0.480136 -0.780064 0.435727 0.356163 -0.704577 0.428617 0.490250 -0.712201 0.312346 0.406864 -0.739448 0.416807 0.343667 -0.723356 0.387578 0.385592 -0.782174 0.345222 0.439059 -0.854092 0.398236 0.480876 -0.771790 0.402499 0.394407 0.373320 0.458456 0.419943 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 0.033227 0.009848 -0.009956 0.002902 -0.002977 0.015818 0.787389 0.011827 0.042917 0.007009 0.021026 0.049814 0.002106 0.025020 0.004029 1.00000 -8.05141127e-01 -7.43636654e-01 -4.28222037e-01 1.71902876e+02 1.45335288e+00 1.66679961e+02 -4.00013752e-01 -5.22651460e-01 1.58499247e+02 -1.7862 -0.0013 -0.0007 -0.0004 9.8285 13.4004 23.2087 34.9649 36.6922 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 23.0408 34.8876 36.5504 39.7026 45.8682 47.4215 55.1303 56.4102 61.0328 64.4379 66.0073 70.0837 73.5460 82.9880 91.9215 94.5968 107.2925 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF39/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 CONF39 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 1461.6513103710 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) -0.0495674880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.188119 0.000000 3.211235 6.792962 0.000000 2.781878 7.080994 5.021425 0.000000 3.184208 6.998745 5.819972 0.985615 0.000000 4.476074 5.222126 3.553673 6.028165 6.647752 0.000000 4.251362 5.843639 3.264886 5.441001 6.141365 0.981702 0.000000 3.322376 7.955748 5.207084 0.965072 1.563500 6.651297 6.001102 0.000000 5.234597 5.306425 4.505908 6.589761 7.159229 0.965343 1.548127 7.263899 0.000000 4.538956 0.965264 6.486644 6.222116 6.091390 5.074900 5.555855 7.114959 5.207748 0.000000 3.816856 1.547458 5.566543 5.622330 5.628987 4.146694 4.599807 6.501869 4.353876 0.980676 0.000000 2.738095 6.930425 0.965317 4.149827 4.995695 3.813489 3.329133 4.283865 4.725239 6.495780 5.580132 0.000000 1.771882 6.228937 1.548063 3.571929 4.314486 3.902079 3.527159 3.823670 4.801935 5.738967 4.868498 0.983141 0.000000 4.181245 6.868449 7.197077 2.708459 1.733718 7.706736 7.346737 3.206009 8.132075 5.925079 5.736479 6.464446 5.663326 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0.3783216 0.2064867 0.1842554 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= 1.27D-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= 525 523 524 524 525 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67125255191 -1147.67125255 1 1.143714940104e+03 -5.615834462997e+03 1.862830163107e+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. PT185.800S Tue Nov 5 18:09:33 2024 -19.17096 -19.13704 -19.13657 -19.13351 -19.13306 -19.13285 -19.13156 -19.12923 -19.12844 -19.12790 -19.12662 -19.12661 -19.12578 -19.11992 -19.11581 -1.07676 -1.03593 -1.03126 -1.02912 -1.02415 -1.02350 -1.02184 -1.01789 -1.01469 -1.01104 -1.00957 -1.00611 -1.00401 -1.00040 -0.99367 -0.57224 -0.56544 -0.55298 -0.54747 -0.54724 -0.54491 -0.54369 -0.54240 -0.53909 -0.53732 -0.53588 -0.53529 -0.53279 -0.52965 -0.52539 -0.52304 -0.44454 -0.44242 -0.43969 -0.43302 -0.42947 -0.41558 -0.41508 -0.40698 -0.40355 -0.40056 -0.39433 -0.39223 -0.38624 -0.38087 -0.37141 -0.33898 -0.33834 -0.33499 -0.33360 -0.33286 -0.33246 -0.32987 -0.32868 -0.32788 -0.32641 -0.32509 -0.32400 -0.32222 -0.31637 -0.00610 0.01614 0.02765 0.04532 0.04801 0.05622 0.06312 0.07327 0.07577 0.07983 0.09058 0.09418 0.10527 0.11222 0.11607 0.12047 0.12567 0.12593 0.12821 0.13403 0.14130 0.14273 0.14532 0.15159 0.16172 0.16239 0.16397 0.16754 0.17547 0.17834 0.18046 0.18479 0.18724 0.18862 0.19855 0.19935 0.20304 0.20616 0.20709 0.21452 0.21815 0.22122 0.22200 0.22822 0.23271 0.23645 0.24263 0.24550 0.25086 0.25172 0.25654 0.25883 0.26203 0.26564 0.26923 0.27459 0.27749 0.28180 0.28305 0.28540 0.28723 0.29075 0.29628 0.29743 0.29941 0.30199 0.30498 0.30911 0.31176 0.31994 0.32896 0.33551 0.34983 0.35805 0.36629 0.37461 0.39047 0.39805 0.39924 0.40681 0.41716 0.43409 0.44284 0.45401 0.45817 0.46584 0.46806 0.47500 0.49140 0.50456 0.51057 0.52231 0.52576 0.53194 0.53728 0.54721 0.55547 0.56220 0.56481 0.56846 0.57059 0.57721 0.58492 0.59495 0.59759 0.61033 0.61624 0.62420 0.63002 0.63342 0.64007 0.64415 0.65634 0.66765 0.67078 0.67248 0.67488 0.68650 0.69318 0.70829 0.72242 0.74258 0.91824 0.93771 0.94401 0.94789 0.95968 0.96877 0.97222 0.98492 0.98991 0.99414 1.00646 1.01220 1.01813 1.02304 1.03111 1.03348 1.03826 1.04773 1.04973 1.05472 1.05861 1.06472 1.07271 1.07450 1.08133 1.08525 1.08965 1.09330 1.10114 1.10794 1.11173 1.11735 1.12274 1.12677 1.13062 1.13472 1.14267 1.14740 1.15107 1.16110 1.16806 1.17533 1.18807 1.19573 1.21129 1.22670 1.23215 1.25257 1.26198 1.26741 1.27834 1.28310 1.29240 1.29431 1.31143 1.31618 1.32191 1.32610 1.33299 1.34224 1.34337 1.35457 1.35844 1.36397 1.37219 1.37536 1.38242 1.38873 1.39540 1.40459 1.41041 1.42001 1.42810 1.43340 1.43797 1.44838 1.45905 1.46678 1.47646 1.48546 1.49742 1.51916 1.52401 1.53373 1.53736 1.55851 1.56558 1.56851 1.57420 1.58200 1.58749 1.60019 1.61027 1.61283 1.62256 1.63069 1.64022 1.64801 1.65759 1.66652 1.67101 1.68144 1.68630 1.69535 1.70248 1.72015 1.73115 1.73978 1.74387 1.75703 1.78156 1.78728 1.79373 1.80394 1.81412 1.82262 1.83319 1.85419 1.86396 1.87052 1.90815 2.01318 2.02472 2.02937 2.03145 2.03888 2.04665 2.04946 2.05137 2.06218 2.11437 2.22276 2.24036 2.24316 2.25060 2.27155 2.27580 2.28908 2.29431 2.30834 2.31727 2.32761 2.33711 2.35414 2.37617 2.39147 2.39831 2.42488 2.43016 2.44927 2.46076 2.48472 2.52390 2.57235 2.58445 2.59133 2.59406 2.60759 2.61092 2.61873 2.62787 2.63214 2.68647 2.68783 2.70782 2.71563 2.71831 2.72815 2.73979 2.74345 2.75527 2.76466 2.77294 2.79180 2.80050 2.81025 2.82610 2.83052 2.87171 2.87580 2.88761 2.93243 2.93345 2.98140 3.07243 3.07700 3.08171 3.08319 3.09040 3.09541 3.09837 3.10661 3.11124 3.11342 3.11590 3.11878 3.12565 3.12990 3.13386 3.14108 3.14790 3.15049 3.15383 3.15693 3.16139 3.16669 3.17011 3.17686 3.18790 3.19682 3.19856 3.20466 3.27871 3.29049 3.29701 3.30345 3.30786 3.31042 3.31367 3.31705 3.32220 3.32413 3.32968 3.33666 3.34204 3.35351 3.35717 3.37100 3.51054 3.67477 3.68446 3.69530 3.70643 3.71214 3.71484 3.72194 3.72477 3.73296 3.73929 3.74293 3.75414 3.76073 3.80122 3.88366 3.89544 3.90276 3.91026 3.91625 3.91917 3.92483 3.93150 3.93531 3.93757 3.94751 3.95601 3.95770 3.96213 3.97997 4.00761 4.98815 4.99537 5.00496 5.01652 5.01974 5.02549 5.02905 5.03829 5.05083 5.05661 5.05852 5.06889 5.07300 5.14395 5.20438 5.37449 5.39409 5.40108 5.40451 5.42585 5.43295 5.44902 5.45812 5.46694 5.47919 5.48175 5.50287 5.51205 5.56251 5.64641 5.65266 5.65781 5.66204 5.66897 5.67015 5.67351 5.67958 5.68294 5.69855 5.71171 5.72450 5.74874 5.75548 5.76290 5.78932 49.86779 49.88473 49.89009 49.89130 49.90168 49.90254 49.91935 49.92211 49.93349 49.93544 49.94188 49.94945 49.95181 49.96575 49.99789 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 -0.819637 0.335255 0.305076 -0.754813 0.420017 -0.715058 0.386468 0.344644 0.318634 -0.753408 0.421055 -0.695315 0.387262 -0.756400 0.352275 0.318878 -0.668275 0.485275 0.480137 -0.780064 0.435727 0.356163 -0.704578 0.428617 0.490251 -0.712200 0.312346 0.406863 -0.739449 0.416808 0.343667 -0.723355 0.387578 0.385591 -0.782174 0.345222 0.439059 -0.854092 0.398236 0.480876 -0.771790 0.402499 0.394407 0.373320 0.458456 0.419943 1.00000 -2.0465 -1.8901 -1.0884 2.9909 -49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317 23.0287 18.1085 -41.1373 12.4269 -0.2382 4.7317 92.4537 11.0949 1.6647 -77.5730 -58.8403 -7.4705 -11.5623 3.6166 9.6735 -32.3657 -3481.7676 -1112.3503 -1438.2327 182.3207 -192.4604 26.5794 39.7383 102.4120 63.9121 -743.6208 -863.7138 -523.8577 -41.3947 -87.6021 124.4539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6712526 RMSD=6.460e-09 Dipole=0.9513448,-0.6821721,-0.1191921 Quadrupole=12.3343818,8.7370282,-21.07141,-4.0790803,-18.3003054,10.7189167 PG=C01 [X(H31O15)] 0 -1.0969974014 -0.0936219626 -1.2610790564 0 0.3569530468 3.9640202843 1.6265056014 0 -4.2856158519 0.1551480014 -1.54892859 0 -0.2223904643 -2.6832769211 -0.7437852231 0 0.7606716912 -2.6205552833 -0.7107585272 0 -4.0564315612 1.1811104226 1.8456951694 0 -4.1212512461 0.2108082952 1.7113424521 0 -0.4331772081 -3.345436991 -1.4134695689 0 -4.0843869496 1.3087447796 2.802155324 0 0.6488994906 3.0518074816 1.5066352931 0 -0.1695980463 2.5364056796 1.3449282894 0 -3.7673634524 -0.6566026512 -1.4832609229 0 -2.8285498694 -0.3669347183 -1.5191355777 0 2.4372014832 -2.2106140936 -0.546522894 0 3.0779151859 -2.9063564633 -0.3530513585 0 2.2074128722 0.615935794 0.8228108288 0 -0.1685682209 -0.3667864992 2.4055047475 0 -0.7092415609 0.3563577843 1.9144032803 0 -0.6327689699 -1.2588552594 2.1553175784 0 3.1475142581 -0.5869075307 -2.5888975435 0 3.6611531701 0.0582603446 -2.0433655027 0 3.7158595086 -0.8315014516 -3.3296534334 0 2.1667662081 -0.212681521 1.3197875462 0 2.2947252537 -0.9263970481 0.6520711483 0 0.760802857 -0.3461901647 1.9833348301 0 4.2910732988 1.2199162117 -0.9065812947 0 4.3874774434 0.7689939684 -0.058038092 0 3.5204990385 1.8200168593 -0.7897255318 0 -3.9161159078 -1.4823317233 1.1137200224 0 -3.9082234266 -1.2506414556 0.1521611373 0 -4.6527113097 -2.0951208349 1.2326331267 0 -1.4034507793 -2.4807245523 1.716316435 0 -2.3176419859 -2.1691595348 1.526400748 0 -1.0140849928 -2.6709746557 0.8337337708 0 2.0674709532 2.8430224081 -0.8026937345 0 2.2580448342 3.7415427404 -1.1001857552 0 1.5621973782 2.9405084252 0.0416651919 0 -1.4549377239 1.3405322403 1.0132221643 0 -1.394618899 0.8588831034 0.150747279 0 -2.403433427 1.3486968674 1.2859193682 0 0.8981999882 1.1302883321 -2.6704463917 0 1.2611886748 1.7834275446 -2.0360480294 0 -0.773614293 -1.0020998908 -1.0783412689 0 1.6224794689 0.4831192566 -2.7773483682 0 -0.3968427274 0.3375590839 -1.8081023771 0 2.7620005838 -1.7447210389 -1.3538941332 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:-1.097,-.0936,-1.2611;.357,3.964,1.6265;-4.2856,.1551,-1.5489;-.2224,-2.6833,-.7438;.7607,-2.6206,-.7108;-4.0564,1.1811,1.8457;-4.1213,.2108,1.7113;-.4332,-3.3454,-1.4135;-4.0844,1.3087,2.8022;.6489,3.0518,1.5066;-.1696,2.5364,1.3449;-3.7674,-.6566,-1.4833;-2.8285,-.3669,-1.5191;2.4372,-2.2106,-.5465;3.0779,-2.9064,-.3531;2.2074,.6159,.8228;-.1686,-.3668,2.4055;-.7092,.3564,1.9144;-.6328,-1.2589,2.1553;3.1475,-.5869,-2.5889;3.6612,.0583,-2.0434;3.7159,-.8315,-3.3297;2.1668,-.2127,1.3198;2.2947,-.9264,.6521;.7608,-.3462,1.9833;4.2911,1.2199,-.9066;4.3875,.769,-.058;3.5205,1.82,-.7897;-3.9161,-1.4823,1.1137;-3.9082,-1.2506,.1522;-4.6527,-2.0951,1.2326;-1.4035,-2.4807,1.7163;-2.3176,-2.1692,1.5264;-1.0141,-2.671,.8337;2.0675,2.843,-.8027;2.258,3.7415,-1.1002;1.5622,2.9405,.0417;-1.4549,1.3405,1.0132;-1.3946,.8589,.1507;-2.4034,1.3487,1.2859;.8982,1.1303,-2.6704;1.2612,1.7834,-2.036;-.7736,-1.0021,-1.0783;1.6225,.4831,-2.7773;-.3968,.3376,-1.8081;2.762,-1.7447,-1.3539; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF39/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 CONF39 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 1461.6513103710 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) -0.0495674880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.188119 0.000000 3.211235 6.792962 0.000000 2.781878 7.080994 5.021425 0.000000 3.184208 6.998745 5.819972 0.985615 0.000000 4.476074 5.222126 3.553673 6.028165 6.647752 0.000000 4.251362 5.843639 3.264886 5.441001 6.141365 0.981702 0.000000 3.322376 7.955748 5.207084 0.965072 1.563500 6.651297 6.001102 0.000000 5.234597 5.306425 4.505908 6.589761 7.159229 0.965343 1.548127 7.263899 0.000000 4.538956 0.965264 6.486644 6.222116 6.091390 5.074900 5.555855 7.114959 5.207748 0.000000 3.816856 1.547458 5.566543 5.622330 5.628987 4.146694 4.599807 6.501869 4.353876 0.980676 0.000000 2.738095 6.930425 0.965317 4.149827 4.995695 3.813489 3.329133 4.283865 4.725239 6.495780 5.580132 0.000000 1.771882 6.228937 1.548063 3.571929 4.314486 3.902079 3.527159 3.823670 4.801935 5.738967 4.868498 0.983141 0.000000 4.181245 6.868449 7.197077 2.708459 1.733718 7.706736 7.346737 3.206009 8.132075 5.925079 5.736479 6.464446 5.663326 0.000000 5.115260 7.650121 8.063778 3.330834 2.362044 8.511215 8.112117 3.693920 8.889375 6.697632 6.561489 7.293600 6.534122 0.965403 0.000000 3.970541 3.908938 6.927979 4.386681 3.862612 6.371928 6.403562 5.259861 6.632084 2.971540 3.100160 6.529569 5.640183 3.149168 3.814049 0.000000 3.792155 4.431580 5.732368 3.909866 3.956521 4.221949 4.054526 4.850458 4.277660 3.628086 3.090849 5.306394 4.741129 4.347896 4.959708 3.019263 0.000000 3.230561 3.772915 4.982530 4.067231 4.232509 3.447988 3.421144 4.985402 3.617561 3.045697 2.316922 4.682128 4.099245 4.748221 5.489008 3.125032 1.027836 0.000000 3.639374 5.342061 5.391116 3.256100 3.465587 4.215538 3.811369 4.138829 4.350245 4.543707 3.908358 4.840211 4.372480 4.198870 4.772353 3.654730 1.036273 1.634870 0.000000 4.474630 6.802044 7.542122 4.376695 3.655153 8.642241 8.483122 4.670382 9.217231 6.021355 6.019411 7.003058 6.075041 2.704119 3.222374 3.737697 5.999076 6.003668 6.103248 0.000000 4.824421 6.296082 7.962725 4.928169 4.167096 8.714740 8.642160 5.361480 9.221506 5.535115 5.682992 7.483823 6.524711 2.981004 3.462121 3.261799 5.885565 5.903655 6.148292 0.988773 0.000000 5.290280 7.670906 8.256395 5.062173 4.335027 9.552138 9.376479 5.215950 10.150053 6.919250 6.949194 7.709629 6.806107 3.358978 3.684041 4.649026 6.942390 6.963667 7.012710 0.965174 1.564994 0.000000 4.162595 4.562273 7.070931 4.008771 3.449359 6.399018 6.314414 4.903525 6.602202 3.604958 3.607868 6.577845 5.747735 2.747360 3.299162 0.967080 2.579984 2.991454 3.103222 4.047188 3.690176 4.939628 0.000000 3.982140 5.349829 7.022466 3.372079 2.660977 6.797317 6.601518 4.190425 7.093081 4.389206 4.306268 6.432834 5.592413 1.762425 2.354548 1.554209 3.074981 3.501822 3.307643 3.368439 3.178373 4.228801 0.985702 0.000000 3.747190 4.343770 6.180175 3.723685 3.525745 5.055427 4.921248 4.686080 5.185088 3.433097 3.095572 5.711211 5.015095 3.561821 4.169192 2.089302 1.020971 1.630753 1.674687 5.163298 4.978948 6.098830 1.560401 2.112302 0.000000 5.557190 5.424384 8.666368 5.969319 5.220278 8.789617 8.867865 6.589228 9.160292 4.737602 5.167207 8.294111 7.319997 3.915996 4.336390 2.774388 5.777192 5.805759 6.305851 2.720759 1.743136 3.226525 3.394368 3.319859 4.823600 0.000000 5.680746 5.412117 8.821684 5.799940 5.006876 8.665659 8.708659 6.481084 8.957931 4.651495 5.085174 8.400299 7.449576 3.594476 3.912823 2.356269 5.302508 5.480633 5.849273 3.127495 2.230295 3.703528 2.791711 2.785358 4.308551 0.965738 0.000000 5.020504 4.521388 8.017706 5.855851 5.228916 8.047579 8.200076 6.534717 8.425989 3.877714 4.322820 7.728362 6.754644 4.180750 4.767092 2.402973 5.347974 5.229275 5.949989 3.028105 2.166837 3.676948 3.227151 3.335279 4.471939 0.983647 1.546502 0.000000 3.938986 6.941528 3.147629 4.305369 5.147486 2.765755 1.807196 4.689212 3.266380 6.446097 5.499100 2.729151 3.059222 6.606924 7.286682 6.479580 4.117920 3.782316 3.451845 8.025337 8.351983 8.855179 6.217389 6.252738 4.890871 8.873653 8.682808 8.356546 0.000000 3.352452 6.896239 2.238833 4.054692 4.941647 2.967059 2.147618 4.349174 3.688355 6.411945 5.453599 1.745660 2.177123 6.455550 7.197414 6.429221 4.454636 3.990167 3.839441 7.598512 7.989307 8.391981 6.272656 6.231502 5.096179 8.628619 8.540595 8.093331 0.989110 0.000000 4.782018 7.871789 3.596603 4.886706 5.775601 3.386013 2.414316 5.135136 3.791134 7.394121 6.446856 3.198321 3.726449 7.310650 7.933164 7.387766 4.946747 4.693135 4.208399 8.816026 9.191820 9.614789 7.075058 7.068935 5.738331 9.775326 9.570475 9.285451 0.965517 1.560393 0.000000 3.828454 6.681454 5.090828 2.736427 3.254792 4.523724 3.825025 3.388911 4.767236 5.904661 5.179953 4.376391 4.119122 4.465872 4.954401 4.840041 2.543354 2.927491 1.509847 6.544669 6.799402 7.374896 4.248259 4.150308 3.051480 7.280243 6.873416 7.001564 2.770090 3.198996 3.307618 0.000000 3.683459 6.691739 4.328161 3.131795 3.832056 3.788093 2.991899 3.684789 4.104236 6.004936 5.175845 3.667095 3.575519 5.187222 5.760889 5.359843 2.939369 3.019228 2.015685 7.021904 7.310993 7.859627 4.896980 4.856217 3.606775 7.815392 7.490115 7.440555 1.788059 2.293940 2.354640 0.984320 0.000000 3.322328 6.821392 4.936290 1.765077 2.353245 5.011836 4.327742 2.417080 5.398111 5.997379 5.300122 4.123918 3.759904 3.745453 4.267122 4.602385 2.914558 3.228857 1.971311 5.777253 6.130602 6.564284 4.049354 3.744967 3.142679 6.805324 6.465719 6.585368 3.148499 3.295137 3.705446 0.983236 1.559124 0.000000 4.341412 3.175455 6.938534 5.982217 5.618439 6.875907 7.179778 6.702486 7.293442 2.718260 3.116211 6.837824 5.898147 5.073615 5.854787 2.760754 5.059178 4.612619 5.732934 4.015151 3.440057 4.754454 3.721843 4.046790 4.431751 2.754936 3.199771 1.777076 7.627886 7.306077 8.584210 6.836300 7.055201 6.525185 0.000000 5.098106 3.331440 7.475499 6.896223 6.547524 7.423385 7.814486 7.587233 7.834106 3.140159 3.650259 7.469670 6.551988 5.980536 6.739804 3.670136 5.920869 5.417750 6.630165 4.662928 4.052761 5.292304 4.636862 4.986122 5.334735 3.244886 3.802184 2.320008 8.385136 8.032007 9.341693 7.749571 7.922895 7.454345 0.965484 0.000000 4.239623 2.238729 6.669718 5.952197 5.668687 6.157840 6.522321 6.753669 6.493602 1.729924 2.204747 6.608239 5.714363 5.257914 6.053018 2.535770 4.418313 3.917195 5.188454 4.677152 4.130414 5.498373 3.455678 3.982732 3.900603 3.362495 3.564775 2.404508 7.121989 6.892275 8.087092 6.402288 6.585309 6.225219 0.988811 1.558744 0.000000 2.712446 3.246807 3.997811 4.560404 4.855023 2.736092 2.978737 5.375047 3.180455 2.756456 1.786684 3.945667 3.348894 5.494742 6.359994 3.738196 2.551105 1.528656 2.955869 6.154093 6.096010 7.093338 3.952619 4.396518 2.948840 6.059442 5.967250 5.313708 3.746473 3.670724 4.698682 3.885743 3.650417 4.039648 4.238206 4.900774 3.550627 0.000000 1.728901 3.858464 3.426661 3.836822 4.182578 3.172054 3.207800 4.587750 3.803576 3.289881 2.396002 3.255241 2.519384 4.958916 5.868083 3.672237 2.844187 1.957743 3.013890 5.497903 5.569197 6.409959 3.898509 4.129142 3.075130 5.794427 5.786563 5.095748 3.573031 3.281509 4.528994 3.688369 3.451585 3.615408 4.102673 4.818352 3.617710 0.989690 0.000000 3.205349 3.817807 3.606041 5.013328 5.454654 1.753236 2.103966 5.762248 2.264105 3.502290 2.530643 3.681018 3.315486 6.281583 7.129999 4.691621 3.031662 2.061556 3.269623 7.040866 7.037654 7.968847 4.829676 5.258375 3.656695 7.045571 6.946852 6.294714 3.214434 3.210352 4.113632 3.981165 3.527110 4.276976 5.155996 5.757481 4.450647 0.986952 1.595694 0.000000 2.732231 5.175595 5.392648 4.417129 4.234161 6.704214 6.726099 4.835770 7.403201 4.604606 4.386410 5.135160 4.178021 4.247494 5.139648 3.765826 5.398565 4.919724 5.598202 2.831047 3.029255 3.496052 4.397135 4.149622 4.884316 3.825028 4.373816 3.299892 6.657577 6.061159 7.513316 6.130310 6.232297 5.512324 2.790905 3.336697 3.327663 4.376171 3.645520 5.157646 0.000000 3.112063 4.357399 5.801346 4.880820 4.626227 6.611188 6.744385 5.437254 7.225560 3.812387 3.747683 5.616552 4.649432 4.421997 5.303494 3.229776 5.137608 4.639525 5.514536 3.079343 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3.901666 3.207593 3.360721 5.239695 5.125795 3.704256 5.982947 4.410012 3.850736 3.529064 2.548139 4.014546 4.971328 3.712323 4.278165 3.735638 4.279357 3.745230 4.074394 4.538297 4.081489 3.859349 4.022767 4.854673 5.112590 4.310492 4.922838 4.323749 5.768572 4.623582 4.592605 4.051119 3.655275 4.374549 3.746308 3.175751 2.259298 3.823843 1.746194 2.211688 1.571367 2.244613 0.000000 4.198405 6.874356 7.301811 3.187430 2.277285 8.080153 7.784531 3.574213 8.571431 5.971140 5.848586 6.620675 5.760196 0.987117 1.565530 3.258575 4.961856 5.210165 4.906638 1.736199 2.129457 2.376435 3.138475 2.216280 4.134946 3.365594 3.261929 3.687948 7.124269 6.855961 7.860716 5.226747 5.854828 4.461220 4.672642 5.515200 5.033735 5.736253 5.130320 6.574158 3.670523 3.894304 3.623257 2.878889 3.810576 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:.6294,-.4311,1.4605;-.5379,4.2527,-.4411;3.4714,-.0843,2.9146;.4308,-2.7514,-.0612;-.4874,-2.7458,-.4194;4.1395,1.9976,.1132;4.3287,1.0445,-.0265;.5344,-3.5837,.4163;4.4425,2.4384,-.6904;-.6873,3.3357,-.7028;.1167,2.8506,-.4198;3.1512,-.8598,2.4372;2.2128,-.6608,2.2219;-2.0729,-2.4154,-1.0382;-2.4878,-3.0471,-1.6387;-1.9272,.7147,-1.3531;.9586,.4738,-2.2073;1.1823,1.0256,-1.3695;1.4706,-.4182,-2.0803;-3.6608,-1.6159,.9993;-4.083,-.8608,.5204;-4.3801,-2.1302,1.3863;-1.5879,.1037,-2.0216;-1.7907,-.7985,-1.6804;-.0445,.2916,-2.1541;-4.5195,.5695,-.3752;-4.2645,.4221,-1.295;-3.8694,1.2233,-.0326;4.2482,-.7606,-.0597;3.8991,-.8638,.8599;5.0807,-1.249,-.0836;2.2675,-1.6632,-1.773;3.0064,-1.3736,-1.1908;1.6613,-2.162,-1.1809;-2.6974,2.2763,.7893;-3.1265,3.0097,1.2478;-1.9787,2.6827,.2452;1.4229,1.6995,-.0187;1.1814,.955,.587;2.3921,1.8603,.0761;-1.8893,.1193,2.3652;-2.1444,.9213,1.8628;.5446,-1.2458,.9197;-2.4848,-.5725,2.0164;-.2712,-.2539,1.8251;-2.7107,-2.2677,-.2995; 0.3783216 0.2064867 0.1842554 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= 1.27D-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= 525 523 524 524 525 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67125255191 -1147.67125255 1 1.143714940104e+03 -5.615834462997e+03 1.862830163107e+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. PT13960.700S Tue Nov 5 18:42:49 2024 -19.17096 -19.13704 -19.13657 -19.13351 -19.13306 -19.13285 -19.13156 -19.12923 -19.12844 -19.12790 -19.12662 -19.12661 -19.12578 -19.11992 -19.11581 -1.07676 -1.03593 -1.03126 -1.02912 -1.02415 -1.02350 -1.02184 -1.01789 -1.01469 -1.01104 -1.00957 -1.00611 -1.00401 -1.00040 -0.99367 -0.57224 -0.56544 -0.55298 -0.54747 -0.54724 -0.54491 -0.54369 -0.54240 -0.53909 -0.53732 -0.53588 -0.53529 -0.53279 -0.52965 -0.52539 -0.52304 -0.44454 -0.44242 -0.43969 -0.43302 -0.42947 -0.41558 -0.41508 -0.40698 -0.40355 -0.40056 -0.39433 -0.39223 -0.38624 -0.38087 -0.37141 -0.33898 -0.33834 -0.33499 -0.33360 -0.33286 -0.33246 -0.32987 -0.32868 -0.32788 -0.32641 -0.32509 -0.32400 -0.32222 -0.31637 -0.00610 0.01614 0.02765 0.04532 0.04801 0.05622 0.06312 0.07327 0.07577 0.07983 0.09058 0.09418 0.10527 0.11222 0.11607 0.12047 0.12567 0.12593 0.12821 0.13403 0.14130 0.14273 0.14532 0.15159 0.16172 0.16239 0.16397 0.16754 0.17547 0.17834 0.18046 0.18479 0.18724 0.18862 0.19855 0.19935 0.20304 0.20616 0.20709 0.21452 0.21815 0.22122 0.22200 0.22822 0.23271 0.23645 0.24263 0.24550 0.25086 0.25172 0.25654 0.25883 0.26203 0.26564 0.26923 0.27459 0.27749 0.28180 0.28305 0.28540 0.28723 0.29075 0.29628 0.29743 0.29941 0.30199 0.30498 0.30911 0.31176 0.31994 0.32896 0.33551 0.34983 0.35805 0.36629 0.37461 0.39047 0.39805 0.39924 0.40681 0.41716 0.43409 0.44284 0.45401 0.45817 0.46584 0.46806 0.47500 0.49140 0.50456 0.51057 0.52231 0.52576 0.53194 0.53728 0.54721 0.55547 0.56220 0.56481 0.56846 0.57059 0.57721 0.58492 0.59495 0.59759 0.61033 0.61624 0.62420 0.63002 0.63342 0.64007 0.64415 0.65634 0.66765 0.67078 0.67248 0.67488 0.68650 0.69318 0.70829 0.72242 0.74258 0.91824 0.93771 0.94401 0.94789 0.95968 0.96877 0.97222 0.98492 0.98991 0.99414 1.00646 1.01220 1.01813 1.02304 1.03111 1.03348 1.03826 1.04773 1.04973 1.05472 1.05861 1.06472 1.07271 1.07450 1.08133 1.08525 1.08965 1.09330 1.10114 1.10794 1.11173 1.11735 1.12274 1.12677 1.13062 1.13472 1.14267 1.14740 1.15107 1.16110 1.16806 1.17533 1.18807 1.19573 1.21129 1.22670 1.23215 1.25257 1.26198 1.26741 1.27834 1.28310 1.29240 1.29431 1.31143 1.31618 1.32191 1.32610 1.33299 1.34224 1.34337 1.35457 1.35844 1.36397 1.37219 1.37536 1.38242 1.38873 1.39540 1.40459 1.41041 1.42001 1.42810 1.43340 1.43797 1.44838 1.45905 1.46678 1.47646 1.48546 1.49742 1.51916 1.52401 1.53373 1.53736 1.55851 1.56558 1.56851 1.57420 1.58200 1.58749 1.60019 1.61027 1.61283 1.62256 1.63069 1.64022 1.64801 1.65759 1.66652 1.67101 1.68144 1.68630 1.69535 1.70248 1.72015 1.73115 1.73978 1.74387 1.75703 1.78156 1.78728 1.79373 1.80394 1.81412 1.82262 1.83319 1.85419 1.86396 1.87052 1.90815 2.01318 2.02472 2.02937 2.03145 2.03888 2.04665 2.04946 2.05137 2.06218 2.11437 2.22276 2.24036 2.24316 2.25060 2.27155 2.27580 2.28908 2.29431 2.30834 2.31727 2.32761 2.33711 2.35414 2.37617 2.39147 2.39831 2.42488 2.43016 2.44927 2.46076 2.48472 2.52390 2.57235 2.58445 2.59133 2.59406 2.60759 2.61092 2.61873 2.62787 2.63214 2.68647 2.68783 2.70782 2.71563 2.71831 2.72815 2.73979 2.74345 2.75527 2.76466 2.77294 2.79180 2.80050 2.81025 2.82610 2.83052 2.87171 2.87580 2.88761 2.93243 2.93345 2.98140 3.07243 3.07700 3.08171 3.08319 3.09040 3.09541 3.09837 3.10661 3.11124 3.11342 3.11590 3.11878 3.12565 3.12990 3.13386 3.14108 3.14790 3.15049 3.15383 3.15693 3.16139 3.16669 3.17011 3.17686 3.18790 3.19682 3.19856 3.20466 3.27871 3.29049 3.29701 3.30345 3.30786 3.31042 3.31367 3.31705 3.32220 3.32413 3.32968 3.33666 3.34204 3.35351 3.35717 3.37100 3.51054 3.67477 3.68446 3.69530 3.70643 3.71214 3.71484 3.72194 3.72477 3.73296 3.73929 3.74293 3.75414 3.76073 3.80122 3.88366 3.89544 3.90276 3.91026 3.91625 3.91917 3.92483 3.93150 3.93531 3.93757 3.94751 3.95601 3.95770 3.96213 3.97997 4.00761 4.98815 4.99537 5.00496 5.01652 5.01974 5.02549 5.02905 5.03829 5.05083 5.05661 5.05852 5.06889 5.07300 5.14395 5.20438 5.37449 5.39409 5.40108 5.40451 5.42585 5.43295 5.44902 5.45812 5.46694 5.47919 5.48175 5.50287 5.51205 5.56251 5.64641 5.65266 5.65781 5.66204 5.66897 5.67015 5.67351 5.67958 5.68294 5.69855 5.71171 5.72450 5.74874 5.75548 5.76290 5.78932 49.86779 49.88473 49.89009 49.89130 49.90168 49.90254 49.91935 49.92211 49.93349 49.93544 49.94188 49.94945 49.95181 49.96575 49.99789 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 -0.819637 0.335255 0.305076 -0.754813 0.420017 -0.715058 0.386468 0.344644 0.318634 -0.753408 0.421055 -0.695315 0.387262 -0.756400 0.352275 0.318878 -0.668275 0.485275 0.480137 -0.780064 0.435727 0.356163 -0.704578 0.428617 0.490251 -0.712200 0.312346 0.406863 -0.739449 0.416808 0.343667 -0.723355 0.387578 0.385591 -0.782174 0.345222 0.439059 -0.854092 0.398236 0.480876 -0.771790 0.402499 0.394407 0.373320 0.458456 0.419943 1.00000 -2.0465 -1.8901 -1.0884 2.9909 -49.4528 -54.3730 -113.6188 12.4269 -0.2382 4.7317 23.0287 18.1085 -41.1373 12.4269 -0.2382 4.7317 92.4537 11.0949 1.6647 -77.5730 -58.8403 -7.4705 -11.5623 3.6166 9.6735 -32.3657 -3481.7676 -1112.3503 -1438.2327 182.3207 -192.4604 26.5794 39.7383 102.4120 63.9121 -743.6208 -863.7138 -523.8577 -41.3947 -87.6021 124.4539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3OCONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6712526 RMSD=6.459e-09 Dipole=0.9513448,-0.6821721,-0.1191921 Quadrupole=12.3343818,8.7370282,-21.07141,-4.0790803,-18.3003054,10.7189167 PG=C01[X(H31O15)] 0 -1.0969974014 -0.0936219626 -1.2610790564 0 0.3569530468 3.9640202843 1.6265056014 0 -4.2856158519 0.1551480014 -1.54892859 0 -0.2223904643 -2.6832769211 -0.7437852231 0 0.7606716912 -2.6205552833 -0.7107585272 0 -4.0564315612 1.1811104226 1.8456951694 0 -4.1212512461 0.2108082952 1.7113424521 0 -0.4331772081 -3.345436991 -1.4134695689 0 -4.0843869496 1.3087447796 2.802155324 0 0.6488994906 3.0518074816 1.5066352931 0 -0.1695980463 2.5364056796 1.3449282894 0 -3.7673634524 -0.6566026512 -1.4832609229 0 -2.8285498694 -0.3669347183 -1.5191355777 0 2.4372014832 -2.2106140936 -0.546522894 0 3.0779151859 -2.9063564633 -0.3530513585 0 2.2074128722 0.615935794 0.8228108288 0 -0.1685682209 -0.3667864992 2.4055047475 0 -0.7092415609 0.3563577843 1.9144032803 0 -0.6327689699 -1.2588552594 2.1553175784 0 3.1475142581 -0.5869075307 -2.5888975435 0 3.6611531701 0.0582603446 -2.0433655027 0 3.7158595086 -0.8315014516 -3.3296534334 0 2.1667662081 -0.212681521 1.3197875462 0 2.2947252537 -0.9263970481 0.6520711483 0 0.760802857 -0.3461901647 1.9833348301 0 4.2910732988 1.2199162117 -0.9065812947 0 4.3874774434 0.7689939684 -0.058038092 0 3.5204990385 1.8200168593 -0.7897255318 0 -3.9161159078 -1.4823317233 1.1137200224 0 -3.9082234266 -1.2506414556 0.1521611373 0 -4.6527113097 -2.0951208349 1.2326331267 0 -1.4034507793 -2.4807245523 1.716316435 0 -2.3176419859 -2.1691595348 1.526400748 0 -1.0140849928 -2.6709746557 0.8337337708 0 2.0674709532 2.8430224081 -0.8026937345 0 2.2580448342 3.7415427404 -1.1001857552 0 1.5621973782 2.9405084252 0.0416651919 0 -1.4549377239 1.3405322403 1.0132221643 0 -1.394618899 0.8588831034 0.150747279 0 -2.403433427 1.3486968674 1.2859193682 0 0.8981999882 1.1302883321 -2.6704463917 0 1.2611886748 1.7834275446 -2.0360480294 0 -0.773614293 -1.0020998908 -1.0783412689 0 1.6224794689 0.4831192566 -2.7773483682 0 -0.3968427274 0.3375590839 -1.8081023771 0 2.7620005838 -1.7447210389 -1.3538941332 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:-1.097,-.0936,-1.2611;.357,3.964,1.6265;-4.2856,.1551,-1.5489;-.2224,-2.6833,-.7438;.7607,-2.6206,-.7108;-4.0564,1.1811,1.8457;-4.1213,.2108,1.7113;-.4332,-3.3454,-1.4135;-4.0844,1.3087,2.8022;.6489,3.0518,1.5066;-.1696,2.5364,1.3449;-3.7674,-.6566,-1.4833;-2.8285,-.3669,-1.5191;2.4372,-2.2106,-.5465;3.0779,-2.9064,-.3531;2.2074,.6159,.8228;-.1686,-.3668,2.4055;-.7092,.3564,1.9144;-.6328,-1.2589,2.1553;3.1475,-.5869,-2.5889;3.6612,.0583,-2.0434;3.7159,-.8315,-3.3297;2.1668,-.2127,1.3198;2.2947,-.9264,.6521;.7608,-.3462,1.9833;4.2911,1.2199,-.9066;4.3875,.769,-.058;3.5205,1.82,-.7897;-3.9161,-1.4823,1.1137;-3.9082,-1.2506,.1522;-4.6527,-2.0951,1.2326;-1.4035,-2.4807,1.7163;-2.3176,-2.1692,1.5264;-1.0141,-2.671,.8337;2.0675,2.843,-.8027;2.258,3.7415,-1.1002;1.5622,2.9405,.0417;-1.4549,1.3405,1.0132;-1.3946,.8589,.1507;-2.4034,1.3487,1.2859;.8982,1.1303,-2.6704;1.2612,1.7834,-2.036;-.7736,-1.0021,-1.0783;1.6225,.4831,-2.7773;-.3968,.3376,-1.8081;2.762,-1.7447,-1.3539; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF39/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 CONF39 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 1461.6513103710 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) -0.0495674880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.188119 0.000000 3.211235 6.792962 0.000000 2.781878 7.080994 5.021425 0.000000 3.184208 6.998745 5.819972 0.985615 0.000000 4.476074 5.222126 3.553673 6.028165 6.647752 0.000000 4.251362 5.843639 3.264886 5.441001 6.141365 0.981702 0.000000 3.322376 7.955748 5.207084 0.965072 1.563500 6.651297 6.001102 0.000000 5.234597 5.306425 4.505908 6.589761 7.159229 0.965343 1.548127 7.263899 0.000000 4.538956 0.965264 6.486644 6.222116 6.091390 5.074900 5.555855 7.114959 5.207748 0.000000 3.816856 1.547458 5.566543 5.622330 5.628987 4.146694 4.599807 6.501869 4.353876 0.980676 0.000000 2.738095 6.930425 0.965317 4.149827 4.995695 3.813489 3.329133 4.283865 4.725239 6.495780 5.580132 0.000000 1.771882 6.228937 1.548063 3.571929 4.314486 3.902079 3.527159 3.823670 4.801935 5.738967 4.868498 0.983141 0.000000 4.181245 6.868449 7.197077 2.708459 1.733718 7.706736 7.346737 3.206009 8.132075 5.925079 5.736479 6.464446 5.663326 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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:.6294,-.4311,1.4605;-.5379,4.2527,-.4411;3.4714,-.0843,2.9146;.4308,-2.7514,-.0612;-.4874,-2.7458,-.4194;4.1395,1.9976,.1132;4.3287,1.0445,-.0265;.5344,-3.5837,.4163;4.4425,2.4384,-.6904;-.6873,3.3357,-.7028;.1167,2.8506,-.4198;3.1512,-.8598,2.4372;2.2128,-.6608,2.2219;-2.0729,-2.4154,-1.0382;-2.4878,-3.0471,-1.6387;-1.9272,.7147,-1.3531;.9586,.4738,-2.2073;1.1823,1.0256,-1.3695;1.4706,-.4182,-2.0803;-3.6608,-1.6159,.9993;-4.083,-.8608,.5204;-4.3801,-2.1302,1.3863;-1.5879,.1037,-2.0216;-1.7907,-.7985,-1.6804;-.0445,.2916,-2.1541;-4.5195,.5695,-.3752;-4.2645,.4221,-1.295;-3.8694,1.2233,-.0326;4.2482,-.7606,-.0597;3.8991,-.8638,.8599;5.0807,-1.249,-.0836;2.2675,-1.6632,-1.773;3.0064,-1.3736,-1.1908;1.6613,-2.162,-1.1809;-2.6974,2.2763,.7893;-3.1265,3.0097,1.2478;-1.9787,2.6827,.2452;1.4229,1.6995,-.0187;1.1814,.955,.587;2.3921,1.8603,.0761;-1.8893,.1193,2.3652;-2.1444,.9213,1.8628;.5446,-1.2458,.9197;-2.4848,-.5725,2.0164;-.2712,-.2539,1.8251;-2.7107,-2.2677,-.2995; 0.3783216 0.2064867 0.1842554 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= 6.64D-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 -1147.68334929205 -1147.71121246286 -0.027863170804 -1147.71131341283 -0.000100949978 -1147.71133207885 -0.000018666020 -1147.71134170580 -0.000009626942 -1147.71134178368 -0.000000077888 -1147.71134182434 -0.000000040655 -1147.71134182454 -0.000000000199 -1147.71134182466 -0.000000000126 -1147.71134182 9 1.143615827520e+03 -5.616096899344e+03 1.863151622766e+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. PT3514.200S Tue Nov 5 18:50:10 2024 -19.17056 -19.13680 -19.13642 -19.13332 -19.13270 -19.13252 -19.13129 -19.12898 -19.12831 -19.12772 -19.12647 -19.12646 -19.12577 -19.11973 -19.11586 -1.07582 -1.03516 -1.03039 -1.02831 -1.02331 -1.02260 -1.02098 -1.01700 -1.01374 -1.01012 -1.00859 -1.00520 -1.00303 -0.99948 -0.99280 -0.57123 -0.56453 -0.55204 -0.54648 -0.54631 -0.54397 -0.54276 -0.54145 -0.53809 -0.53638 -0.53498 -0.53434 -0.53177 -0.52858 -0.52446 -0.52213 -0.44445 -0.44243 -0.43970 -0.43301 -0.42950 -0.41584 -0.41514 -0.40723 -0.40364 -0.40062 -0.39441 -0.39237 -0.38626 -0.38100 -0.37157 -0.33928 -0.33859 -0.33515 -0.33391 -0.33315 -0.33270 -0.33001 -0.32885 -0.32810 -0.32667 -0.32531 -0.32425 -0.32242 -0.31664 -0.00695 0.01511 0.02592 0.04387 0.04661 0.05473 0.06139 0.07165 0.07405 0.07827 0.08927 0.09311 0.10399 0.11087 0.11521 0.11900 0.12434 0.12463 0.12686 0.13261 0.13953 0.14143 0.14345 0.14959 0.15983 0.16067 0.16183 0.16522 0.17306 0.17592 0.17804 0.18170 0.18439 0.18615 0.19431 0.19532 0.19937 0.20217 0.20393 0.21069 0.21442 0.21808 0.21858 0.22466 0.22846 0.23213 0.23838 0.24176 0.24724 0.24788 0.24985 0.25524 0.25860 0.26156 0.26518 0.26937 0.27305 0.27654 0.27960 0.28206 0.28338 0.28711 0.29241 0.29416 0.29544 0.29932 0.30195 0.30413 0.30751 0.31282 0.32200 0.32490 0.33945 0.34783 0.35459 0.36178 0.37241 0.38578 0.38936 0.39097 0.40582 0.41973 0.42252 0.43906 0.44144 0.45050 0.45438 0.45792 0.46723 0.47730 0.47909 0.49262 0.49483 0.50072 0.50524 0.51390 0.51584 0.51977 0.52186 0.52950 0.53242 0.53434 0.54009 0.54338 0.55063 0.55670 0.56277 0.56427 0.56680 0.57660 0.58022 0.58406 0.59007 0.59960 0.60513 0.60773 0.61670 0.62334 0.62727 0.62881 0.63647 0.64063 0.64936 0.65260 0.66074 0.66635 0.66969 0.67737 0.68106 0.69107 0.69990 0.70604 0.70812 0.71671 0.71889 0.72645 0.73154 0.73878 0.74541 0.75247 0.75955 0.77544 0.77778 0.79049 0.79478 0.80116 0.80751 0.81075 0.82241 0.82353 0.83437 0.83958 0.84422 0.84735 0.85190 0.85804 0.85847 0.87054 0.87236 0.87991 0.88406 0.88623 0.89002 0.89739 0.89975 0.90304 0.90684 0.91170 0.91601 0.91889 0.92435 0.92918 0.93197 0.93659 0.94133 0.94525 0.95101 0.95704 0.95937 0.96442 0.96588 0.97820 0.98175 0.98545 0.99021 0.99543 1.00408 1.00892 1.01624 1.01672 1.02213 1.02352 1.02752 1.03163 1.03459 1.03712 1.04163 1.04881 1.05546 1.06181 1.06970 1.07224 1.07536 1.07971 1.08071 1.08543 1.08857 1.09043 1.09445 1.10280 1.10792 1.11302 1.11784 1.12175 1.12490 1.12998 1.13293 1.13638 1.14724 1.15431 1.15655 1.15835 1.16170 1.16815 1.17369 1.18260 1.18864 1.19411 1.19820 1.20279 1.21044 1.21519 1.22277 1.22360 1.23494 1.24095 1.24770 1.25091 1.25331 1.26377 1.27218 1.27642 1.28196 1.28727 1.29325 1.30412 1.31555 1.32195 1.32685 1.33410 1.33615 1.34413 1.35156 1.35953 1.36134 1.36405 1.37862 1.38137 1.38772 1.39617 1.39736 1.40861 1.41471 1.42180 1.43303 1.44047 1.44920 1.45086 1.46290 1.47339 1.48249 1.48792 1.50828 1.51181 1.51259 1.52568 1.52869 1.53709 1.54438 1.55347 1.55635 1.55752 1.56541 1.57312 1.57882 1.58405 1.58791 1.59562 1.60903 1.61168 1.61548 1.62108 1.63799 1.64169 1.64373 1.65924 1.66755 1.67313 1.67941 1.68944 1.70381 1.70903 1.72302 1.72917 1.74183 1.74992 1.77532 1.77905 1.79624 1.80558 1.80984 1.81598 1.83288 1.85700 1.86218 1.88433 1.89130 1.90418 1.91876 1.92107 1.95422 1.97790 1.98958 2.01309 2.04754 2.07489 2.07736 2.12493 2.12687 2.13165 2.16065 2.18153 2.19598 2.20255 2.21131 2.24027 2.24540 2.25877 2.26489 2.27889 2.28315 2.29357 2.31163 2.32019 2.33986 2.35212 2.39061 2.40222 2.41838 2.46351 2.71337 2.71646 2.73093 2.73300 2.74258 2.75524 2.76484 2.77364 2.77654 2.78313 2.79267 2.79964 2.80718 2.82048 2.82482 2.84147 2.86056 2.87279 2.88014 2.89461 2.89976 2.92362 2.93723 2.94843 2.96173 2.98412 2.99573 3.01551 3.03799 3.06468 3.09559 3.11237 3.13231 3.14162 3.15117 3.16155 3.16677 3.17636 3.18172 3.19609 3.20007 3.21298 3.21740 3.22682 3.22878 3.24964 3.25451 3.26289 3.27889 3.28922 3.29320 3.30081 3.30624 3.32247 3.32465 3.33175 3.34238 3.34502 3.34892 3.35598 3.36401 3.36889 3.37287 3.38503 3.39054 3.39890 3.40622 3.41082 3.41507 3.42382 3.42682 3.43555 3.44009 3.44735 3.45157 3.45750 3.46238 3.46759 3.47288 3.47637 3.48430 3.49310 3.49748 3.50325 3.50784 3.51374 3.52673 3.54060 3.54240 3.54669 3.55614 3.56856 3.57010 3.57408 3.58284 3.59715 3.60008 3.60199 3.61069 3.61752 3.63021 3.64244 3.64919 3.67457 3.68029 3.72021 3.77971 3.79585 3.80803 3.82360 3.82387 3.83456 3.84306 3.85722 3.92035 3.93107 3.95253 3.98443 3.99605 4.01317 4.01992 4.02102 4.02754 4.03894 4.04359 4.04617 4.05400 4.06408 4.07561 4.07880 4.08085 4.10017 4.10408 4.12472 4.13135 4.13648 4.14324 4.16579 4.16889 4.17039 4.18260 4.20428 4.20728 4.21469 4.22011 4.22635 4.23872 4.24236 4.26359 4.27405 4.27900 4.31512 4.33012 4.34635 4.35098 4.35627 4.36624 4.36929 4.38394 4.38969 4.39507 4.40255 4.41057 4.41840 4.43984 4.46405 4.47626 4.50963 4.62931 4.63935 4.64189 4.64446 4.64516 4.65093 4.65717 4.66468 4.67690 4.69272 4.72711 4.74216 4.75759 4.76448 4.78642 4.82517 4.83148 4.84788 4.84938 4.86311 4.86525 4.87160 4.87712 4.88396 4.88813 4.89989 4.90556 4.92436 4.92660 4.94614 4.95714 5.03393 5.04321 5.04886 5.05038 5.05825 5.06616 5.09264 5.11744 5.13096 5.14476 5.15029 5.15923 5.16417 5.16641 5.18174 5.18439 5.20389 5.21355 5.22670 5.23014 5.23897 5.24571 5.25087 5.25735 5.25948 5.26950 5.28116 5.29029 5.29407 5.30138 5.30386 5.31463 5.32069 5.32318 5.32737 5.33952 5.34331 5.35669 5.35835 5.36669 5.37114 5.38267 5.38318 5.38564 5.39043 5.39395 5.39648 5.40018 5.41308 5.41568 5.41731 5.42343 5.43195 5.43691 5.44263 5.44699 5.45264 5.46026 5.46897 5.47604 5.47843 5.48219 5.49331 5.50324 5.50641 5.52195 5.53082 5.54290 5.54432 5.56327 5.56421 5.56829 5.57213 5.57781 5.57878 5.58339 5.58406 5.58867 5.59139 5.59475 5.59551 5.60053 5.60663 5.61081 5.61445 5.61859 5.62356 5.63506 5.64298 5.66142 5.66302 5.67752 5.69841 5.70058 5.70465 5.71546 5.72764 5.72959 5.73812 5.74402 5.74836 5.75818 5.76926 5.77998 5.78882 5.80485 5.82532 5.85097 5.88938 5.89482 5.90520 5.91723 5.92310 5.93073 5.95298 5.97135 5.99623 6.01192 6.02098 6.74692 6.79332 6.93154 6.94479 6.95148 6.95870 6.96463 6.96637 6.98183 6.98472 6.99098 6.99422 7.00288 7.00873 7.01110 7.01627 7.01713 7.02747 7.03286 7.03866 7.04089 7.05199 7.05741 7.07141 7.08807 7.11133 7.11651 7.12553 7.15080 7.15512 7.19702 14.36885 14.37106 14.38012 14.38248 14.38324 14.38807 14.39125 14.39264 14.39330 14.39780 14.39955 14.40180 14.40445 14.40755 14.40940 14.41336 14.41733 14.42050 14.42206 14.42792 14.43011 14.43843 14.44127 14.44543 14.44562 14.45072 14.45288 14.45427 14.45659 14.45953 14.46183 14.46786 14.47225 14.47555 14.48281 14.48470 14.48926 14.49718 14.50233 14.51014 14.51717 14.51971 14.52701 14.55502 14.62128 14.66240 14.66756 14.67323 14.67611 14.67887 14.68126 14.68282 14.68715 14.68989 14.69544 14.69921 14.70747 14.71030 14.72786 14.85480 14.89257 15.04451 15.04720 15.05073 15.05300 15.05610 15.06144 15.06217 15.06275 15.06529 15.06731 15.07151 15.07426 15.08212 15.08606 50.00148 50.01541 50.01762 50.02524 50.02642 50.03207 50.03588 50.04247 50.04826 50.05286 50.07942 50.08744 50.10115 50.10929 50.14058 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 -0.906456 0.308736 0.288849 -0.797572 0.490846 -0.781853 0.471581 0.301393 0.290844 -0.806297 0.482659 -0.772084 0.469262 -0.790280 0.307671 0.338399 -0.899197 0.642071 0.612110 -0.797614 0.496117 0.314119 -0.814045 0.486395 0.608236 -0.760423 0.289209 0.476000 -0.777559 0.488412 0.301505 -0.915916 0.460773 0.462643 -0.796801 0.306600 0.502133 -0.966338 0.474907 0.496887 -0.877235 0.463008 0.453172 0.400860 0.494957 0.479313 1.00000 -1.9728 -1.8788 -1.2004 2.9771 -49.0547 -54.2220 -111.6243 12.0783 -0.2307 4.5507 22.5790 17.4117 -39.9907 12.0783 -0.2307 4.5507 88.7721 10.8844 0.0462 -75.2092 -57.9350 -6.6721 -10.8260 3.0348 9.4238 -31.2941 -3458.1167 -1116.5898 -1417.0187 174.8631 -187.3034 27.4242 38.3466 99.3299 62.3595 -739.2156 -854.9508 -517.8839 -39.5019 -84.7319 120.6814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF39water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7113418 RMSD=3.444e-09 Dipole=0.9395803,-0.6958806,-0.0694492 Quadrupole=12.1128982,8.3521154,-20.4650137,-3.919004,-17.8257077,10.3942562 PG=C01 [X(H31O15)] 0 -1.0969974014 -0.0936219626 -1.2610790564 0 0.3569530468 3.9640202843 1.6265056014 0 -4.2856158519 0.1551480014 -1.54892859 0 -0.2223904643 -2.6832769211 -0.7437852231 0 0.7606716912 -2.6205552833 -0.7107585272 0 -4.0564315612 1.1811104226 1.8456951694 0 -4.1212512461 0.2108082952 1.7113424521 0 -0.4331772081 -3.345436991 -1.4134695689 0 -4.0843869496 1.3087447796 2.802155324 0 0.6488994906 3.0518074816 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-1.0140849928 -2.6709746557 0.8337337708 0 2.0674709532 2.8430224081 -0.8026937345 0 2.2580448342 3.7415427404 -1.1001857552 0 1.5621973782 2.9405084252 0.0416651919 0 -1.4549377239 1.3405322403 1.0132221643 0 -1.394618899 0.8588831034 0.150747279 0 -2.403433427 1.3486968674 1.2859193682 0 0.8981999882 1.1302883321 -2.6704463917 0 1.2611886748 1.7834275446 -2.0360480294 0 -0.773614293 -1.0020998908 -1.0783412689 0 1.6224794689 0.4831192566 -2.7773483682 0 -0.3968427274 0.3375590839 -1.8081023771 0 2.7620005838 -1.7447210389 -1.3538941332