Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF18 gas 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 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:-1.6002,-2.4016,2.8821;-.8512,3.0267,-1.691;-3.2367,-1.202,.4714;1.6924,-2.1318,.1436;1.6169,-1.3604,.7509;1.2421,.1342,1.5664;.3982,.4312,1.1569;.9317,-2.7121,.3359;1.905,.8077,1.3178;-1.0854,3.3615,-.7971;-1.8449,3.9391,-.9054;-3.0509,-.6136,1.2148;-2.7006,-1.1919,1.9136;-2.5063,-2.4555,-1.1181;-3.07,-3.0876,-1.5692;.386,-.5369,4.609;1.5321,-1.2084,-2.1233;1.6617,-1.6513,-1.1605;.5516,-.9806,-2.1937;2.5009,1.1179,-2.1865;1.8322,1.6795,-2.5974;2.6712,1.4889,-1.2955;.4328,-1.0962,3.8319;.8503,-.5696,3.1191;2.0235,-.3036,-2.1693;-.6847,-3.5591,.6584;-1.0154,-3.2242,1.5285;-.5413,-4.5038,.7596;2.7954,2.0918,.3764;3.707,2.303,.5945;2.285,2.9441,.4043;-1.0563,.7788,.3064;-1.8642,.353,.7161;-1.2405,1.7174,.1273;1.3122,4.2471,.2968;1.1944,4.8557,1.028;.4271,4.0488,-.0601;-.9187,-.408,-2.0665;-.9591,.0255,-1.1738;-1.5748,-1.1311,-2.0095;-.3182,2.1032,-3.076;-.4996,2.3831,-3.9766;-2.0182,-2.9183,3.5758;-.6737,1.2,-2.9806;-.8499,-1.8963,3.3095;-1.8738,-2.969,-.5782; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521538/Gau-1784610.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521538/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 38 41 41 13 27 43 45 10 41 12 5 8 18 6 7 9 24 32 26 29 11 34 37 13 33 15 40 46 23 18 19 25 38 21 22 25 29 24 45 27 28 46 30 31 35 33 34 39 36 37 39 40 44 42 44 1.9006 1.6884 0.9606 1.0006 0.9829 1.7479 0.9661 0.9847 0.9759 1.3902 1.7434 0.9839 0.9771 1.7492 1.7204 1.8532 1.8242 0.9603 1.8925 1.8175 0.9723 1.6097 0.9596 1.8483 0.9774 0.9586 1.0676 1.009 1.0307 1.583 0.9651 0.98 1.4996 1.7817 0.9796 1.5995 0.9893 0.9609 1.8141 0.9608 0.9939 1.6296 1.0009 0.9732 1.6636 0.9586 0.9747 0.9933 0.9781 1.8658 0.9603 0.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 13 27 27 43 5 5 8 5 5 5 7 7 9 6 2 2 2 11 11 34 3 3 13 1 15 15 40 18 18 19 21 21 22 16 16 24 6 8 8 8 27 27 28 9 9 9 22 22 30 7 7 7 33 33 34 10 31 31 36 19 19 19 39 39 40 14 2 2 42 38 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 20 20 20 23 23 23 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 38 38 38 40 41 41 41 44 27 43 45 43 45 45 8 18 18 7 9 24 9 24 24 29 11 34 37 34 37 37 13 33 33 12 40 46 46 19 25 25 22 25 25 24 45 45 23 27 28 46 28 46 46 22 30 31 30 31 31 33 34 39 34 39 39 32 36 37 37 39 40 44 40 44 44 38 42 44 44 41 95.8622 117.2857 109.2918 117.8765 109.1954 106.8228 106.5338 107.8257 111.9125 104.3857 109.026 96.801 105.5399 107.3852 130.9319 161.3661 106.9015 99.6632 107.4186 120.8472 118.4589 101.4569 105.0685 105.6098 108.3109 162.4328 122.7737 107.0824 108.4642 105.9369 110.2716 105.1856 106.6862 109.6344 113.8126 107.2809 121.1564 111.9031 163.2607 106.8498 109.7271 107.721 106.8607 105.6831 119.3071 102.2408 120.0497 109.7859 110.7051 106.3033 106.9955 113.2088 116.475 107.3951 109.4439 102.6353 106.5057 155.8194 122.0509 113.8002 107.2694 105.5401 111.1198 98.6516 104.0634 93.9875 138.9202 153.6272 122.107 107.4963 107.028 153.3637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 6 4 4 17 20 17 1 29 12 10 32 1 14 10 4 6 4 4 17 20 17 1 29 12 10 32 1 14 2 5 7 8 18 19 22 25 27 31 33 37 39 45 46 2 5 7 8 18 19 22 25 27 31 33 37 39 45 46 41 6 32 26 17 38 29 20 26 35 32 35 38 23 26 41 6 32 26 17 38 29 20 26 35 32 35 38 23 26 1 1 1 2 3 1 1 6 2 1 8 4 2 2 7 1 1 1 2 3 1 1 6 2 1 8 4 2 2 7 -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 -2 167.5204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2599 178.1698 170.4916 173.4999 174.9834 173.9565 175.8496 170.3886 176.5479 169.2332 169.3358 178.9854 176.0726 167.6794 184.6531 192.6363 187.0774 181.4548 176.7376 168.7345 182.7836 189.2296 180.8897 187.5745 174.0899 176.6965 181.117 185.1987 173.8309 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 27 43 45 13 13 27 27 43 43 13 13 13 43 43 43 45 45 45 8 8 8 18 18 18 5 5 8 8 5 5 5 18 18 18 5 5 5 9 9 9 24 24 24 2 2 11 11 34 34 11 11 34 34 37 37 5 7 24 5 7 9 6 6 6 2 11 37 3 33 3 3 3 13 13 13 15 15 15 40 40 40 15 46 18 18 19 19 18 18 18 25 25 25 21 21 21 25 25 25 16 45 9 9 22 22 30 30 7 33 39 7 7 7 33 33 33 34 34 34 19 39 44 19 39 40 2 42 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 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 41 41 13 13 13 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 9 9 9 24 24 24 29 29 29 34 34 34 13 13 32 32 32 32 32 32 26 26 26 26 26 26 40 40 20 20 20 20 38 38 38 38 38 38 29 29 29 29 29 29 24 24 35 35 35 35 35 35 34 34 34 38 38 38 38 38 38 38 38 38 40 40 40 44 44 44 44 44 12 12 12 16 24 16 24 16 24 8 28 46 8 28 46 8 28 46 7 9 24 7 9 24 19 25 19 25 27 28 46 27 28 46 33 34 39 33 34 39 33 34 39 31 36 31 36 31 36 42 44 42 44 42 44 29 29 29 23 23 23 22 30 31 32 32 32 1 1 7 34 39 7 34 39 8 27 28 8 27 28 38 38 21 22 21 22 39 40 44 39 40 44 9 30 31 9 30 31 6 6 36 37 36 37 36 37 10 10 10 19 40 44 19 40 44 19 40 44 14 14 14 41 41 41 38 38 -30.4188 -155.9984 82.2946 78.0973 -49.9156 179.9483 51.9354 -51.7481 -179.7609 96.7078 -144.2435 -15.1913 -138.7635 -19.7148 109.3375 -14.7418 104.3069 -126.6408 -61.466 -171.9984 48.2936 55.3157 -55.2167 165.0754 -73.5878 37.7637 41.4159 152.7673 -18.0839 -134.6343 93.5057 -132.2908 111.1588 -20.7013 85.7849 -144.0062 -25.3639 -160.697 -30.4881 88.1543 -14.8654 115.3436 -126.0141 -62.3506 160.584 175.811 38.7456 40.2687 -96.7966 22.6935 -101.7408 147.8249 23.3906 -109.7017 125.864 80.1296 -31.5039 -162.1701 -60.164 47.2652 177.2894 -39.0035 -161.9237 73.5361 27.0909 143.5269 -83.0506 63.0456 -49.4509 -112.2391 111.3101 -0.5965 -2.226 -138.6768 109.4166 134.8431 -113.3804 6.6465 -3.5495 108.227 -131.7461 -170.8102 -45.128 -132.7936 -15.9861 -21.5841 95.2234 45.6719 -65.4392 141.2858 -68.1592 -179.2703 27.4548 104.8968 -126.0753 -9.2817 -13.6721 115.3559 -127.8506 -140.2087 -5.0494 76.0305 -54.6827 -176.4381 52.8488 -58.2574 171.0294 80.737 -149.2699 -38.9934 -7.5397 109.8977 -107.5893 -127.2934 -9.8559 132.6571 117.9407 -124.6218 17.8912 79.5504 -33.581 -146.9379 -70.785 35.6102 152.396 -55.5867 171.6182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1476.9844175562 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= 1.41D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 39 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00040 0.00197 0.00208 0.00302 0.00378 0.00409 0.00417 0.00471 0.00567 0.00596 0.00679 0.00698 0.00756 0.00865 0.00936 0.01026 0.01142 0.01255 0.01306 0.01400 0.01462 0.01681 0.01802 0.01860 0.01987 0.02153 0.02254 0.02393 0.02522 0.02718 0.02879 0.02993 0.03168 0.03272 0.03350 0.03550 0.03665 0.03765 0.03856 0.03933 0.04083 0.04149 0.04394 0.04498 0.04527 0.04671 0.04827 0.04880 0.04984 0.05085 0.05111 0.05260 0.05375 0.05487 0.05553 0.05605 0.05823 0.05862 0.05946 0.06046 0.06116 0.06128 0.06239 0.06310 0.06511 0.06665 0.06696 0.06905 0.07118 0.07223 0.07299 0.07500 0.07529 0.07781 0.07868 0.08166 0.08277 0.08463 0.08724 0.08808 0.08915 0.09270 0.09995 0.10038 0.10376 0.10549 0.10943 0.11378 0.11851 0.12003 0.12550 0.12694 0.13016 0.13313 0.13803 0.14368 0.15508 0.16062 0.17127 0.18912 0.33548 0.38540 0.40260 0.41668 0.42569 0.43600 0.45325 0.45735 0.47245 0.48170 0.48388 0.48901 0.49619 0.50034 0.50138 0.50316 0.50848 0.51326 0.51500 0.51966 0.52619 0.54510 0.54997 0.55289 0.55344 0.55364 0.55481 0.55562 0.55957 0.56043 0.60060 -2.54418030e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.58362 3.27867 1.82062 1.87902 1.85481 3.42708 1.83501 1.86107 1.84648 2.70401 3.33348 1.85979 1.84734 3.36254 3.32178 3.51827 3.51267 1.82092 3.61572 3.46525 1.84114 3.13999 1.82066 3.53889 1.85398 1.81636 1.99804 1.90301 1.94501 3.05389 1.83571 1.85273 2.87285 3.40608 1.85270 3.14433 1.86912 1.82220 3.46492 1.82082 1.86857 3.20581 1.88296 1.84081 3.19625 1.81670 1.84468 1.87818 1.84870 3.51495 1.82171 1.85147 1.62688 2.05089 1.87180 2.11057 1.91819 1.86746 1.87092 1.87633 1.99772 1.84557 1.96836 1.63849 1.83743 1.89027 2.24803 2.79959 1.86713 1.75654 1.97582 2.10621 2.07877 1.65409 1.83892 1.88614 1.98728 2.84351 2.14580 1.86767 1.95016 1.83095 1.91627 1.81196 1.88336 1.92134 2.04510 1.88572 2.23570 2.05812 2.81336 1.85322 1.92345 1.84631 1.86140 1.87043 2.09542 1.71271 2.12298 1.85367 2.02809 1.85274 1.87115 1.92158 2.06374 1.88337 1.91776 1.74774 1.90261 2.65692 2.24778 2.10502 1.88260 1.84752 1.93240 1.69654 1.82515 1.63857 2.44644 2.69030 2.12343 1.89515 1.86912 2.62226 2.87744 3.18836 3.06105 2.99696 3.02785 3.05573 2.99818 3.09640 2.92096 2.97714 2.89327 2.91635 3.11998 3.00670 2.88034 3.26187 3.36925 3.29272 3.12832 3.07663 2.92065 3.16432 3.34467 3.14274 3.30911 2.98975 3.12601 3.13153 3.25032 3.01064 -0.50262 -2.72897 1.45200 1.87462 -0.73386 -2.70933 0.96539 -0.37448 -2.98295 1.60961 -2.59573 -0.29812 -2.50998 -0.43213 1.86548 -0.27606 1.80179 -2.18378 -1.12037 -3.07527 0.80921 0.97301 -0.98189 2.90259 -1.33126 0.57134 0.70972 2.61232 -0.33330 -2.36433 1.63028 -2.35623 1.89593 -0.39265 1.40959 -2.61357 -0.45123 -2.81195 -0.55192 1.61041 -0.29045 1.96958 -2.15127 -0.84474 2.01689 -3.10147 -0.23984 0.93426 -2.48730 0.51685 -1.68730 2.70342 0.49926 -1.91461 2.16442 1.50003 -0.50395 -2.76586 -0.80362 1.08119 -2.95975 -0.66979 -2.89903 1.24177 0.46167 2.50703 -1.54038 1.03395 -1.02981 -1.92032 1.95155 -0.01205 0.05313 -2.35819 1.96139 2.48156 -1.87309 0.25222 -0.01454 1.91399 -2.24388 -3.05687 -0.79984 -2.21356 -0.10723 -0.31091 1.79543 0.85354 -1.09502 2.51441 -1.10690 -3.05546 0.55397 1.74411 -2.25824 -0.15154 -0.37709 1.90374 -2.27273 -3.01007 -0.30308 2.35438 -1.15731 -2.17311 0.59839 0.02342 2.79491 1.44019 -2.61736 -0.71812 -0.15195 1.89528 -1.86883 -2.16481 -0.11758 2.40150 2.10517 -2.13079 0.38829 1.32836 -0.65411 -2.65942 -1.21503 0.64435 2.71027 -1.06414 2.89669 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00009 0.00008 -0.00005 -0.00006 0.00008 0.00003 -0.00007 -0.00008 -0.00002 -0.00009 0.00004 0.00013 0.00005 -0.00002 -0.00013 -0.00006 0.00000 0.00006 -0.00010 0.00008 0.00001 -0.00001 -0.00000 -0.00010 -0.00011 -0.00002 0.00000 0.00002 0.00007 -0.00001 0.00002 -0.00001 -0.00007 0.00012 -0.00006 -0.00004 0.00010 0.00009 0.00005 -0.00015 0.00004 0.00002 0.00009 0.00005 0.00007 -0.00005 0.00003 0.00003 -0.00002 -0.00000 -0.00005 -0.00000 -0.00017 -0.00013 0.00009 0.00001 -0.00008 -0.00009 -0.00053 -0.00048 -0.00046 -0.00073 -0.00047 -0.00077 -0.00051 -0.00079 -0.00053 0.00006 0.00010 0.00016 0.00019 0.00023 0.00029 0.00018 0.00022 0.00028 0.00002 -0.00002 -0.00012 0.00000 -0.00003 -0.00014 0.00007 0.00004 0.00005 0.00001 0.00009 0.00007 0.00001 0.00008 0.00006 0.00000 0.00002 -0.00005 -0.00007 0.00003 -0.00003 -0.00005 -0.00020 -0.00026 -0.00028 0.00021 -0.00034 0.00002 -0.00053 0.00015 -0.00040 -0.00002 0.00007 -0.00011 -0.00002 -0.00013 -0.00003 0.00021 0.00014 0.00047 -0.00014 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-0.00020 -0.00033 -0.00000 -0.00006 0.00001 -0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00017 0.00017 0.00019 0.00071 0.00035 0.00035 -0.00041 0.00048 -0.00027 0.00060 -0.00015 0.00014 0.00004 0.00023 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00010 -0.00012 -0.00010 0.00015 0.00011 0.00008 0.00000 0.00004 0.00008 0.00003 0.00017 3.58380 3.27868 1.82063 1.87902 1.85481 3.42704 1.83502 1.86108 1.84648 2.70403 3.33334 1.85980 1.84735 3.36269 3.32183 3.51830 3.51253 1.82092 3.61583 3.46526 1.84114 3.14000 1.82067 3.53885 1.85399 1.81636 1.99804 1.90304 1.94500 3.05382 1.83574 1.85272 2.87296 3.40617 1.85269 3.14437 1.86913 1.82220 3.46494 1.82083 1.86858 3.20587 1.88296 1.84080 3.19619 1.81670 1.84468 1.87820 1.84871 3.51501 1.82172 1.85147 1.62688 2.05101 1.87173 2.11049 1.91828 1.86741 1.87090 1.87637 1.99771 1.84562 1.96828 1.63873 1.83744 1.89009 2.24802 2.79959 1.86713 1.75657 1.97594 2.10607 2.07880 1.65405 1.83888 1.88616 1.98731 2.84342 2.14570 1.86764 1.95015 1.83093 1.91627 1.81191 1.88334 1.92125 2.04504 1.88567 2.23567 2.05803 2.81340 1.85328 1.92350 1.84620 1.86138 1.87036 2.09550 1.71282 2.12289 1.85360 2.02816 1.85278 1.87109 1.92152 2.06369 1.88330 1.91780 1.74787 1.90265 2.65689 2.24759 2.10494 1.88265 1.84756 1.93237 1.69653 1.82517 1.63857 2.44645 2.69026 2.12332 1.89513 1.86913 2.62229 2.87745 3.18835 3.06108 2.99699 3.02774 3.05583 2.99815 3.09642 2.92106 2.97719 2.89328 2.91618 3.12001 3.00677 2.88040 3.26189 3.36921 3.29273 3.12842 3.07657 2.92082 3.16422 3.34466 3.14276 3.30896 2.98958 3.12616 3.13152 3.25031 3.01061 -0.50316 -2.72947 1.45153 1.87375 -0.73425 -2.71018 0.96501 -0.37542 -2.98342 1.60963 -2.59561 -0.29800 -2.50982 -0.43188 1.86573 -0.27597 1.80196 -2.18360 -1.12034 -3.07526 0.80912 0.97306 -0.98186 2.90253 -1.33107 0.57143 0.70988 2.61239 -0.33321 -2.36426 1.63027 -2.35618 1.89596 -0.39270 1.40969 -2.61351 -0.45123 -2.81192 -0.55194 1.61035 -0.29059 1.96939 -2.15151 -0.84447 2.01657 -3.10144 -0.24040 0.93453 -2.48761 0.51684 -1.68721 2.70327 0.49921 -1.91479 2.16434 1.50022 -0.50378 -2.76540 -0.80373 1.08119 -2.95998 -0.67004 -2.89941 1.24159 0.46151 2.50681 -1.54067 1.03452 -1.02925 -1.92025 1.95163 -0.01204 0.05316 -2.35814 1.96137 2.48135 -1.87329 0.25197 -0.01458 1.91397 -2.24396 -3.05687 -0.79999 -2.21372 -0.10752 -0.31110 1.79509 0.85353 -1.09508 2.51442 -1.10693 -3.05554 0.55396 1.74411 -2.25824 -0.15151 -0.37692 1.90392 -2.27254 -3.00936 -0.30273 2.35473 -1.15771 -2.17262 0.59813 0.02401 2.79476 1.44033 -2.61732 -0.71789 -0.15196 1.89524 -1.86884 -2.16478 -0.11758 2.40153 2.10507 -2.13091 0.38819 1.32851 -0.65400 -2.65934 -1.21502 0.64439 2.71035 -1.06411 2.89686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001562 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.259152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 38 41 41 13 27 43 45 10 41 12 5 8 18 6 7 9 24 32 26 29 11 34 37 13 33 15 40 46 23 18 19 25 38 21 22 25 29 24 45 27 28 46 30 31 35 33 34 39 36 37 39 40 44 42 44 1.8964 1.735 0.9634 0.9943 0.9815 1.8135 0.971 0.9848 0.9771 1.4309 1.764 0.9842 0.9776 1.7794 1.7578 1.8618 1.8588 0.9636 1.9134 1.8337 0.9743 1.6616 0.9635 1.8727 0.9811 0.9612 1.0573 1.007 1.0293 1.616 0.9714 0.9804 1.5202 1.8024 0.9804 1.6639 0.9891 0.9643 1.8336 0.9635 0.9888 1.6964 0.9964 0.9741 1.6914 0.9614 0.9762 0.9939 0.9783 1.86 0.964 0.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 13 27 27 43 5 5 8 5 5 5 7 7 9 6 2 2 2 11 11 34 3 3 13 1 15 15 40 18 18 19 21 21 22 16 16 24 6 8 8 8 27 27 28 9 9 9 22 22 30 7 7 7 33 33 34 10 31 31 36 19 19 19 39 39 40 14 2 2 42 38 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 20 20 20 23 23 23 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 38 38 38 40 41 41 41 44 27 43 45 43 45 45 8 18 18 7 9 24 9 24 24 29 11 34 37 34 37 37 13 33 33 12 40 46 46 19 25 25 22 25 25 24 45 45 23 27 28 46 28 46 46 22 30 31 30 31 31 33 34 39 34 39 39 32 36 37 37 39 40 44 40 44 44 38 42 44 44 41 93.2134 117.5073 107.2462 120.9267 109.9043 106.9977 107.196 107.5057 114.4608 105.7436 112.7788 93.8787 105.2769 108.3045 128.8027 160.4049 106.9789 100.6421 113.2059 120.6768 119.1046 94.7724 105.3623 108.0679 113.8628 162.9212 122.9451 107.0095 111.7359 104.9059 109.794 103.8176 107.9083 110.0848 117.1755 108.044 128.0964 117.9216 161.1939 106.1817 110.2056 105.7855 106.6504 107.1675 120.0587 98.1312 121.6377 106.2074 116.2008 106.1539 107.2092 110.0985 118.2438 107.9092 109.8795 100.1382 109.0116 152.2301 128.7882 120.6088 107.8649 105.8552 110.7185 97.2045 104.5734 93.8833 140.1708 154.1431 121.6634 108.5839 107.0926 150.2442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 6 4 4 17 20 17 1 29 12 10 32 1 14 10 4 6 4 4 17 20 17 1 29 12 10 32 1 2 5 7 8 18 19 22 25 27 31 33 37 39 45 46 2 5 7 8 18 19 22 25 27 31 33 37 39 45 41 6 32 26 17 38 29 20 26 35 32 35 38 23 26 41 6 32 26 17 38 29 20 26 35 32 35 38 23 1 1 1 2 3 1 1 6 2 1 8 4 2 2 7 1 1 1 2 3 1 1 6 2 1 8 4 2 2 -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 -2 164.8652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.6797 175.3855 171.7132 173.4829 175.0802 171.7829 177.4106 167.3586 170.5775 165.7719 167.0946 178.7617 172.2712 165.0315 186.8914 193.0436 188.6589 179.2395 176.2777 167.341 181.3023 191.6356 180.0657 189.5981 171.3002 179.1074 179.4237 186.2294 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 27 43 45 13 13 27 27 43 43 13 13 13 43 43 43 45 45 45 8 8 8 18 18 18 5 5 8 8 5 5 5 18 18 18 5 5 5 9 9 9 24 24 24 2 2 11 11 34 34 11 11 34 34 37 37 5 7 24 5 7 9 6 6 6 2 11 37 3 33 3 3 3 13 13 13 15 15 15 40 40 40 15 46 18 18 19 19 18 18 18 25 25 25 21 21 21 25 25 25 16 45 9 9 22 22 30 30 7 33 39 7 7 7 33 33 33 34 34 34 19 39 44 19 39 40 2 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 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 41 13 13 13 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 9 9 9 24 24 24 29 29 29 34 34 34 13 13 32 32 32 32 32 32 26 26 26 26 26 26 40 40 20 20 20 20 38 38 38 38 38 38 29 29 29 29 29 29 24 24 35 35 35 35 35 35 34 34 34 38 38 38 38 38 38 38 38 38 40 40 40 44 44 44 44 12 12 12 16 24 16 24 16 24 8 28 46 8 28 46 8 28 46 7 9 24 7 9 24 19 25 19 25 27 28 46 27 28 46 33 34 39 33 34 39 33 34 39 31 36 31 36 31 36 42 44 42 44 42 44 29 29 29 23 23 23 22 30 31 32 32 32 1 1 7 34 39 7 34 39 8 27 28 8 27 28 38 38 21 22 21 22 39 40 44 39 40 44 9 30 31 9 30 31 6 6 36 37 36 37 36 37 10 10 10 19 40 44 19 40 44 19 40 44 14 14 14 41 41 41 38 -28.798 -156.3582 83.1934 107.4076 -42.0469 -155.233 55.3126 -21.4561 -170.9105 92.2239 -148.7243 -17.0808 -143.8111 -24.7593 106.8842 -15.8168 103.235 -125.1215 -64.1927 -176.2003 46.3642 55.7492 -56.2583 166.3062 -76.2757 32.7351 40.664 149.6748 -19.0967 -135.4659 93.408 -135.0019 108.6289 -22.4972 80.7634 -149.7465 -25.8538 -161.113 -31.6229 92.2698 -16.6414 112.8487 -123.2587 -48.3999 115.5592 -177.7011 -13.742 53.5293 -142.5116 29.6135 -96.675 154.8943 28.6058 -109.6993 124.0122 85.9457 -28.8739 -158.4721 -46.0442 61.9475 -169.5813 -38.376 -166.1019 71.1482 26.4519 143.642 -88.2575 59.2409 -59.0036 -110.0262 111.8153 -0.6906 3.044 -135.1145 112.3796 142.1831 -107.32 14.4513 -0.8332 109.6636 -128.5651 -175.1455 -45.8274 -126.8277 -6.1436 -17.8137 102.8704 48.9041 -62.7399 144.0651 -63.4209 -175.0648 31.7401 99.9302 -129.3878 -8.6823 -21.6054 109.0765 -130.218 -172.4642 -17.3653 134.896 -66.3088 -124.5098 34.2854 1.3416 160.1368 82.5168 -149.9636 -41.1455 -8.7059 108.5914 -107.076 -124.0343 -6.737 137.5956 120.6174 -122.0853 22.2473 76.1095 -37.4777 -152.3736 -69.6159 36.9188 155.2872 -60.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0491635214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.925162 7.519241 3.266381 2.388100 4.774214 5.493095 2.380324 6.044903 5.194368 5.839424 7.118600 7.363150 6.814083 1.663907 2.292933 6.419847 3.169694 2.274554 3.713890 6.350486 6.975371 6.602105 4.242721 3.725514 5.044667 7.112942 7.892723 7.032343 5.682370 5.021616 5.492945 7.680124 8.600372 1.573848 7.156539 0.000000 3.579859 6.347330 2.327498 3.709763 4.074142 5.002726 4.614398 2.947114 5.806895 6.555261 7.087606 3.097151 3.131406 0.981086 1.563263 6.277668 4.186500 3.838978 3.585535 6.198607 6.224260 6.505321 5.336990 5.258944 5.008344 1.833555 2.326119 2.462297 7.162051 7.981902 7.482466 4.122870 3.710793 4.964015 7.948072 8.867717 7.493313 3.190994 3.306248 2.414605 5.934456 6.581148 4.243433 5.038001 4.208947 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:-3.8942,1.2376,-.9113;3.0327,-1.1449,-1.7476;-2.3519,-1.2676,-2.0365;-1.2961,.2733,2.3602;-.92,.9715,1.7763;-.0286,1.9145,.5814;.1413,1.3017,-.1697;-2.1424,-.0107,1.9627;.8557,2.1866,.8969;2.8769,-.3848,-2.3487;3.1379,-.6667,-3.2324;-2.1071,-.3994,-2.396;-2.7812,.2185,-2.0597;-2.5115,-2.6499,-.6043;-3.0497,-3.4378,-.7378;-2.3223,4.1461,-.2787;.4188,-1.5214,2.4237;-.3178,-.7646,2.4752;.2831,-1.9543,1.5247;2.7177,-.5615,1.9481;3.0505,-1.0482,1.1761;2.7839,.3968,1.7517;-2.3383,3.2085,-.0676;-1.4265,2.9341,.1656;1.3527,-1.0946,2.3526;-3.6043,-.6539,1.0059;-3.8395,.0522,.3543;-4.3652,-.7561,1.5892;2.676,2.1301,1.2693;3.0899,2.7641,1.8652;3.1382,2.2025,.3982;.2755,.0124,-1.357;-.5631,-.0495,-1.8916;1.0477,.0112,-1.9509;3.7124,2.0146,-1.187;4.4407,2.4675,-1.6214;3.5227,1.2006,-1.6912;.1988,-2.3291,-.0451;.2125,-1.4628,-.5322;-.6717,-2.7194,-.2614;2.9333,-2.321,-.3707;3.5123,-3.0901,-.3194;-4.7357,1.5455,-1.2653;2.0124,-2.6491,-.3062;-3.3795,2.0446,-.6418;-2.9817,-2.0883,.0484; 0.3473367 0.2195020 0.2000581 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= 529 529 529 529 529 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= 1.53D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 -3.03967077e-01 -8.03710461e-02 -1.53887594e+00 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 -0.001017994 0.001533613 -0.002454377 -0.000424741 0.000164811 -0.002283318 -0.001112512 -0.002717866 -0.003002461 0.001429913 -0.001536180 0.001106795 -0.000304318 0.000528402 0.001146411 0.001051276 -0.002285263 0.000996909 -0.000984155 0.001256155 -0.000767566 -0.001379180 -0.001414347 0.000949174 0.000888766 0.001521982 -0.000299133 0.002806157 -0.001761827 0.002554392 -0.002645711 0.002109580 -0.000218274 0.000111162 0.001600368 0.000321807 0.000426581 -0.002328391 0.002367000 -0.000219689 0.005418909 0.000580249 -0.002318235 -0.002349948 -0.001562060 0.000540362 0.001740817 0.003258216 0.001599755 -0.000703184 -0.002128455 -0.000446026 0.001154837 -0.002065541 0.001290615 -0.000206288 0.000257593 0.001024407 -0.000702153 -0.000560558 -0.002647356 0.002832388 -0.001800422 0.000565230 0.001419184 0.001686185 -0.000224765 -0.001793031 -0.000687636 0.001592807 0.002069174 -0.001109151 -0.001067116 -0.002320140 0.000225864 0.001013796 0.002506821 -0.003060082 -0.000775023 -0.000329101 0.001833075 0.000439065 -0.003337547 0.000373592 -0.000697822 -0.003048865 -0.000857194 0.003048715 0.000928925 0.000954782 0.000713056 0.000975960 0.000537470 0.001166304 0.000280372 0.000057174 -0.000177977 0.001057113 0.000105440 -0.000636983 0.002520829 0.000167464 0.001554391 -0.001438930 -0.001078619 -0.000242876 0.003027723 0.002355255 -0.003407459 0.000220272 -0.000806590 -0.000186753 0.001253762 -0.001633513 -0.000681235 0.000070643 0.000769499 -0.001123709 -0.000770630 -0.000273745 0.003547646 0.000172882 0.002922139 -0.000411463 0.001273935 -0.003301385 -0.001520749 -0.001639523 0.002267328 -0.001633168 -0.003670524 -0.000467582 -0.000212518 -0.000671013 0.001053552 0.001689530 -0.002614709 0.001570294 0.005418909 0.001694044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.56112964879 -1147.56112980272 -0.000000153936 -1147.56112980196 0.000000000758 -1147.56112980529 -0.000000003328 -1147.56112980532 -0.000000000032 -1147.56112980530 0.000000000027 -1147.56112981 6 1.143863136836e+03 -5.636078775822e+03 1.874746478943e+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) PT44478.400S Tue Nov 5 11:12:57 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 -0.771754 0.379367 0.311698 -0.626694 0.357620 -0.731776 0.352458 0.359699 0.399009 -0.685959 0.318414 -0.599445 0.350167 -0.701885 0.324501 0.295016 -0.599089 0.472931 0.405537 -0.613945 0.306847 0.384450 -0.663713 0.384580 0.437417 -0.718698 0.406952 0.314150 -0.768216 0.312477 0.443146 -0.848376 0.464033 0.393761 -0.664359 0.295918 0.380433 -0.765611 0.373226 0.421541 -0.681853 0.327726 0.318168 0.344115 0.443728 0.362288 1.00000 -19.28138 -19.26949 -19.26390 -19.26257 -19.25847 -19.25196 -19.25193 -19.25077 -19.24220 -19.24067 -19.23953 -19.23871 -19.23535 -19.23298 -19.22510 -1.19118 -1.16222 -1.15665 -1.15021 -1.14763 -1.14435 -1.14180 -1.13742 -1.13424 -1.12938 -1.12538 -1.12191 -1.12095 -1.11263 -1.10864 -0.69099 -0.68664 -0.68025 -0.67842 -0.67720 -0.67035 -0.66804 -0.66460 -0.66243 -0.65796 -0.65678 -0.65576 -0.65451 -0.65189 -0.64386 -0.63783 -0.57051 -0.56093 -0.55730 -0.55337 -0.54517 -0.53823 -0.53472 -0.52358 -0.51673 -0.51285 -0.50693 -0.50611 -0.49860 -0.49134 -0.47965 -0.46684 -0.46035 -0.45982 -0.45642 -0.45205 -0.45080 -0.44934 -0.44464 -0.44124 -0.43731 -0.43385 -0.43348 -0.42664 -0.42344 -0.12304 -0.10590 -0.08741 -0.07624 -0.07373 -0.06448 -0.05473 -0.04458 -0.03941 -0.03171 -0.02410 -0.01328 -0.00693 -0.00169 -0.00078 0.00702 0.01011 0.01309 0.01769 0.02252 0.02348 0.03200 0.03777 0.04049 0.04519 0.05106 0.05151 0.06167 0.06484 0.06724 0.07126 0.07590 0.07740 0.08225 0.09026 0.09139 0.09296 0.09857 0.10408 0.10488 0.10988 0.11644 0.12038 0.12161 0.12303 0.13106 0.13167 0.13620 0.13874 0.14059 0.14394 0.14474 0.14838 0.14997 0.15485 0.15722 0.16213 0.16454 0.17046 0.17178 0.17398 0.17929 0.18285 0.18545 0.18709 0.19017 0.19218 0.19874 0.20249 0.20646 0.21848 0.22830 0.24068 0.24264 0.25058 0.25979 0.26730 0.27501 0.28728 0.29705 0.31962 0.32873 0.33731 0.33962 0.34753 0.35624 0.35943 0.37504 0.39064 0.39516 0.40373 0.40974 0.41561 0.41821 0.42124 0.42873 0.43818 0.44284 0.44884 0.45137 0.46238 0.46928 0.47404 0.47681 0.48317 0.48855 0.49364 0.50202 0.50542 0.51075 0.51814 0.52375 0.53615 0.54431 0.55493 0.55901 0.56038 0.56741 0.59215 0.59533 0.59982 0.61513 0.79965 0.81289 0.83445 0.84164 0.84552 0.85989 0.86290 0.87141 0.87947 0.88386 0.88909 0.89301 0.89680 0.90175 0.90512 0.91302 0.91944 0.92090 0.92635 0.92715 0.93727 0.94133 0.94431 0.94907 0.95337 0.95856 0.96088 0.96729 0.96973 0.97410 0.97576 0.98401 0.99016 0.99257 0.99719 1.01036 1.01669 1.02192 1.02678 1.04146 1.05597 1.06247 1.07105 1.07548 1.08642 1.11920 1.12394 1.13273 1.14523 1.15668 1.15714 1.15856 1.17151 1.17814 1.18076 1.18163 1.19355 1.19967 1.21124 1.21431 1.23052 1.23532 1.24196 1.24832 1.25443 1.26369 1.27145 1.27846 1.29563 1.30515 1.31107 1.32081 1.33019 1.33340 1.33660 1.34831 1.35256 1.35896 1.37223 1.37704 1.38442 1.39232 1.39903 1.42010 1.42451 1.43100 1.44365 1.45010 1.46011 1.46721 1.47295 1.48590 1.49385 1.49823 1.50394 1.51126 1.51922 1.52976 1.53741 1.55130 1.57030 1.57715 1.58164 1.59058 1.59123 1.60401 1.61714 1.62387 1.64135 1.64389 1.66722 1.67305 1.68276 1.69696 1.70846 1.72748 1.74732 1.76944 1.77349 1.78149 1.82295 1.89757 1.90295 1.90716 1.91444 1.91865 1.92251 1.93807 1.94170 2.06002 2.07152 2.08186 2.09955 2.10837 2.13022 2.13257 2.14556 2.15528 2.15979 2.17712 2.18848 2.19757 2.19951 2.21684 2.22304 2.24213 2.25551 2.25864 2.26857 2.28819 2.30344 2.32962 2.35176 2.36697 2.38283 2.39290 2.40761 2.41786 2.43682 2.45571 2.46216 2.50749 2.51852 2.53062 2.54277 2.54735 2.56306 2.56532 2.57578 2.59864 2.61192 2.61985 2.63459 2.65569 2.66566 2.68726 2.70084 2.71252 2.71596 2.74432 2.76094 2.79026 2.80957 2.83521 2.95248 2.95469 2.96354 2.96497 2.96831 2.97495 2.98150 2.98785 2.99641 2.99996 3.00361 3.00962 3.01744 3.02140 3.02221 3.02763 3.02857 3.03105 3.03439 3.03925 3.04673 3.05888 3.06121 3.07365 3.08004 3.08948 3.10256 3.12948 3.16189 3.16833 3.17787 3.18272 3.18833 3.19392 3.19887 3.20320 3.20979 3.21013 3.22117 3.22351 3.22773 3.24186 3.25872 3.27247 3.44156 3.56729 3.57439 3.58329 3.58779 3.59497 3.59933 3.60758 3.61514 3.62263 3.63281 3.64096 3.64158 3.67000 3.68925 3.75530 3.76387 3.76921 3.78128 3.78313 3.78737 3.79450 3.79690 3.80223 3.80293 3.82098 3.83230 3.84148 3.86473 3.88576 3.90864 4.83903 4.85062 4.87283 4.88623 4.89493 4.90665 4.90825 4.91526 4.91908 4.93228 4.93599 4.94133 5.00585 5.00873 5.06196 5.20163 5.27229 5.27598 5.28531 5.29786 5.30966 5.31536 5.32482 5.34994 5.36096 5.36847 5.39065 5.41415 5.43821 5.50534 5.52839 5.53218 5.53693 5.55186 5.55530 5.56287 5.57035 5.58000 5.58749 5.59558 5.60877 5.61497 5.62864 5.63759 5.71201 49.76296 49.77037 49.77325 49.77750 49.78316 49.79040 49.79284 49.80745 49.81104 49.81796 49.82174 49.83714 49.84456 49.85761 49.86485 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 -0.749394 0.369917 0.318844 -0.637347 0.350776 -0.727838 0.356159 0.369420 0.397635 -0.688462 0.320617 -0.631529 0.355502 -0.698710 0.328171 0.315794 -0.563798 0.472333 0.391614 -0.648753 0.326081 0.398928 -0.689156 0.377396 0.429232 -0.714670 0.395935 0.315564 -0.752131 0.321105 0.425124 -0.809372 0.451654 0.391234 -0.701301 0.321718 0.388680 -0.743000 0.346912 0.419798 -0.682895 0.327765 0.321954 0.345220 0.429078 0.358194 1.00000 6.64481281e-02 -2.48683050e-01 -1.22881061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1689 -0.6321 -3.1233 3.1911 -19.7646 -54.7418 -92.1710 4.2666 -12.0683 3.3298 35.7945 0.8173 -36.6118 4.2666 -12.0683 3.3298 -63.3740 16.2779 -41.7748 8.9013 12.0842 -57.8390 44.3922 10.8867 -18.1169 33.8621 -2200.4715 -1256.5475 -1431.9206 102.3917 -221.2465 -11.1103 45.5344 -194.2197 46.7475 -386.6169 -633.7266 -521.0081 -49.5910 65.1435 58.0435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5611298 2.417E-9 5.82E-6 -18.032924,20.1971051,-2.1641811,15.8396977,8.0823206,-11.6763477 C01 [X(H31O15)] -1.1046274 0.5917687 0.076435 0.000002705 0.000001680 -0.000008459 -0.000001572 0.000002817 -0.000010322 -0.000005280 -0.000010193 -0.000003528 0.000000556 -0.000000302 -0.000001643 0.000000316 0.000006315 0.000001327 0.000004333 -0.000008696 0.000006756 -0.000010868 0.000003884 -0.000001894 -0.000000946 0.000000952 -0.000001942 0.000008804 0.000000728 -0.000010899 0.000012654 -0.000003429 0.000007012 -0.000005677 0.000001143 -0.000000280 0.000013464 0.000018953 0.000005351 -0.000014876 -0.000004400 -0.000006998 -0.000001177 0.000004709 -0.000005228 -0.000002878 -0.000004012 -0.000000285 0.000004053 0.000005266 0.000000533 0.000012924 -0.000006211 -0.000011155 -0.000001508 -0.000005845 0.000002650 -0.000005019 0.000012304 0.000001316 0.000011272 0.000000824 0.000003847 -0.000008458 0.000001897 -0.000004697 0.000000023 -0.000003059 0.000000546 -0.000008825 -0.000010713 -0.000000147 0.000003763 0.000003864 0.000006771 -0.000000770 0.000005449 0.000004504 0.000004125 0.000001483 -0.000003509 -0.000004022 -0.000001555 0.000001263 -0.000001586 -0.000003814 -0.000001260 -0.000005246 -0.000007070 0.000001685 0.000003797 0.000000444 0.000002700 -0.000000101 0.000006013 0.000002773 -0.000004707 0.000001244 -0.000007249 -0.000000654 -0.000003644 0.000008776 0.000002701 0.000001350 0.000007467 -0.000010127 0.000001225 -0.000003046 0.000011175 0.000003546 0.000007359 -0.000004780 -0.000008011 -0.000002460 -0.000011601 -0.000009219 -0.000006179 0.000003522 0.000003617 0.000000187 0.000005494 0.000004762 0.000003892 0.000004191 0.000006456 0.000005013 0.000000515 0.000003231 -0.000003431 0.000002480 -0.000002616 0.000006569 -0.000004126 -0.000006022 0.000001789 -0.000000519 -0.000000982 0.000003116 0.000002454 -0.000004365 0.000001410 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:-1.6432,-2.497,2.9449;-.8573,3.0975,-1.7924;-3.0816,-1.2927,.4147;1.6089,-2.1644,.1707;1.5512,-1.3889,.775;1.2723,.1769,1.538;.4495,.5302,1.1295;.8546,-2.7496,.3789;1.967,.8308,1.3249;-1.0941,3.4525,-.9085;-1.8554,4.0302,-1.032;-2.9279,-.6934,1.1632;-2.6295,-1.2645,1.894;-2.5272,-2.4737,-1.097;-3.163,-3.0576,-1.5248;.6718,-.7566,4.6602;1.5219,-1.2158,-2.1224;1.619,-1.6652,-1.1703;.542,-1.0003,-2.2084;2.3544,1.1799,-2.1177;1.6258,1.7114,-2.4787;2.6178,1.5732,-1.2591;.4474,-1.1099,3.7949;.8534,-.5309,3.1158;1.9773,-.2928,-2.1202;-.7377,-3.6674,.676;-1.0679,-3.3679,1.559;-.5677,-4.6136,.7511;2.9065,2.1563,.4218;3.8183,2.3719,.6466;2.3771,2.9856,.5201;-1.0341,.8954,.2602;-1.8064,.4395,.6945;-1.2523,1.8299,.0932;1.1832,4.1908,.5314;1.2732,5.1257,.7365;.3525,4.0723,.0326;-.9538,-.4002,-2.0902;-.9903,.0677,-1.2141;-1.6107,-1.1209,-2.0119;-.2407,2.0459,-3.1351;-.3138,2.3104,-4.0592;-2.1105,-2.9498,3.6554;-.6553,1.1619,-3.0549;-.8944,-1.9943,3.3636;-1.9157,-3.0429,-.5826; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF18 gas 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:-1.6432,-2.497,2.9449;-.8573,3.0975,-1.7924;-3.0816,-1.2927,.4147;1.6089,-2.1644,.1707;1.5512,-1.3889,.775;1.2723,.1769,1.538;.4495,.5302,1.1295;.8546,-2.7496,.3789;1.967,.8308,1.3249;-1.0941,3.4525,-.9085;-1.8554,4.0302,-1.032;-2.9279,-.6934,1.1632;-2.6295,-1.2645,1.894;-2.5272,-2.4737,-1.097;-3.163,-3.0576,-1.5248;.6718,-.7566,4.6602;1.5219,-1.2158,-2.1224;1.619,-1.6652,-1.1703;.542,-1.0003,-2.2084;2.3544,1.1799,-2.1177;1.6258,1.7114,-2.4787;2.6178,1.5732,-1.2591;.4474,-1.1099,3.7949;.8534,-.5309,3.1158;1.9773,-.2928,-2.1202;-.7377,-3.6674,.676;-1.0679,-3.3679,1.559;-.5677,-4.6136,.7511;2.9065,2.1563,.4218;3.8183,2.3719,.6466;2.3771,2.9856,.5201;-1.0341,.8954,.2602;-1.8064,.4395,.6945;-1.2523,1.8299,.0932;1.1832,4.1908,.5314;1.2732,5.1257,.7365;.3525,4.0723,.0326;-.9538,-.4002,-2.0902;-.9903,.0677,-1.2141;-1.6107,-1.1209,-2.0119;-.2407,2.0459,-3.1351;-.3138,2.3104,-4.0592;-2.1105,-2.9498,3.6554;-.6553,1.1619,-3.0549;-.8944,-1.9943,3.3636;-1.9157,-3.0429,-.5826; Optimization 14H2OH3O CONF18 gas 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/gas/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 38 41 41 13 27 43 45 10 41 12 5 8 18 6 7 9 24 32 26 29 11 34 37 13 33 15 40 46 23 18 19 25 38 21 22 25 29 24 45 27 28 46 30 31 35 33 34 39 36 37 39 40 44 42 44 1.8964 1.735 0.9634 0.9943 0.9815 1.8135 0.971 0.9848 0.9771 1.4309 1.764 0.9842 0.9776 1.7794 1.7578 1.8618 1.8588 0.9636 1.9134 1.8337 0.9743 1.6616 0.9635 1.8727 0.9811 0.9612 1.0573 1.007 1.0293 1.616 0.9714 0.9804 1.5202 1.8024 0.9804 1.6639 0.9891 0.9643 1.8336 0.9635 0.9888 1.6964 0.9964 0.9741 1.6914 0.9614 0.9762 0.9939 0.9783 1.86 0.964 0.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 13 27 27 43 5 5 8 5 5 5 7 7 9 6 2 2 2 11 11 34 3 3 13 1 15 15 40 18 18 19 21 21 22 16 16 24 6 8 8 8 27 27 28 9 9 9 22 22 30 7 7 7 33 33 34 10 31 31 36 19 19 19 39 39 40 14 2 2 42 38 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 9 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 20 20 20 23 23 23 24 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 38 38 38 40 41 41 41 44 27 43 45 43 45 45 8 18 18 7 9 24 9 24 24 29 11 34 37 34 37 37 13 33 33 12 40 46 46 19 25 25 22 25 25 24 45 45 23 27 28 46 28 46 46 22 30 31 30 31 31 33 34 39 34 39 39 32 36 37 37 39 40 44 40 44 44 38 42 44 44 41 93.2134 117.5073 107.2462 120.9267 109.9043 106.9977 107.196 107.5057 114.4608 105.7436 112.7788 93.8787 105.2769 108.3045 128.8027 160.4049 106.9789 100.6421 113.2059 120.6768 119.1046 94.7724 105.3623 108.0679 113.8628 162.9212 122.9451 107.0095 111.7359 104.9059 109.794 103.8176 107.9083 110.0848 117.1755 108.044 128.0964 117.9216 161.1939 106.1817 110.2056 105.7855 106.6504 107.1675 120.0587 98.1312 121.6377 106.2074 116.2008 106.1539 107.2092 110.0985 118.2438 107.9092 109.8795 100.1382 109.0116 152.2301 128.7882 120.6088 107.8649 105.8552 110.7185 97.2045 104.5734 93.8833 140.1708 154.1431 121.6634 108.5839 107.0926 150.2442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 6 4 4 17 20 17 1 29 12 10 32 1 14 10 4 6 4 4 17 20 17 1 29 12 10 32 1 14 2 5 7 8 18 19 22 25 27 31 33 37 39 45 46 2 5 7 8 18 19 22 25 27 31 33 37 39 45 46 41 6 32 26 17 38 29 20 26 35 32 35 38 23 26 41 6 32 26 17 38 29 20 26 35 32 35 38 23 26 1 1 1 2 3 1 1 6 2 1 8 4 2 2 7 1 1 1 2 3 1 1 6 2 1 8 4 2 2 7 -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 -2 164.8652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6797 175.3855 171.7132 173.4829 175.0802 171.7829 177.4106 167.3586 170.5775 165.7719 167.0946 178.7617 172.2712 165.0315 186.8914 193.0436 188.6589 179.2395 176.2777 167.341 181.3023 191.6356 180.0657 189.5981 171.3002 179.1074 179.4237 186.2294 172.497 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 27 43 45 13 13 27 27 43 43 13 13 13 43 43 43 45 45 45 8 8 8 18 18 18 5 5 8 8 5 5 5 18 18 18 5 5 5 9 9 9 24 24 24 2 2 11 11 34 34 11 11 34 34 37 37 5 7 24 5 7 9 6 6 6 2 11 37 3 33 3 3 3 13 13 13 15 15 15 40 40 40 15 46 18 18 19 19 18 18 18 25 25 25 21 21 21 25 25 25 16 45 9 9 22 22 30 30 7 33 39 7 7 7 33 33 33 34 34 34 19 39 44 19 39 40 2 42 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 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 41 41 13 13 13 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 17 17 17 17 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 9 9 9 24 24 24 29 29 29 34 34 34 13 13 32 32 32 32 32 32 26 26 26 26 26 26 40 40 20 20 20 20 38 38 38 38 38 38 29 29 29 29 29 29 24 24 35 35 35 35 35 35 34 34 34 38 38 38 38 38 38 38 38 38 40 40 40 44 44 44 44 44 12 12 12 16 24 16 24 16 24 8 28 46 8 28 46 8 28 46 7 9 24 7 9 24 19 25 19 25 27 28 46 27 28 46 33 34 39 33 34 39 33 34 39 31 36 31 36 31 36 42 44 42 44 42 44 29 29 29 23 23 23 22 30 31 32 32 32 1 1 7 34 39 7 34 39 8 27 28 8 27 28 38 38 21 22 21 22 39 40 44 39 40 44 9 30 31 9 30 31 6 6 36 37 36 37 36 37 10 10 10 19 40 44 19 40 44 19 40 44 14 14 14 41 41 41 38 38 -28.798 -156.3582 83.1934 107.4076 -42.0469 -155.233 55.3126 -21.4561 -170.9105 92.2239 -148.7243 -17.0808 -143.8111 -24.7593 106.8842 -15.8168 103.235 -125.1215 -64.1927 -176.2003 46.3642 55.7492 -56.2583 166.3062 -76.2757 32.7351 40.664 149.6748 -19.0967 -135.4659 93.408 -135.0019 108.6289 -22.4972 80.7634 -149.7465 -25.8538 -161.113 -31.6229 92.2698 -16.6414 112.8487 -123.2587 -48.3999 115.5592 -177.7011 -13.742 53.5293 -142.5116 29.6135 -96.675 154.8943 28.6058 -109.6993 124.0122 85.9457 -28.8739 -158.4721 -46.0442 61.9475 -169.5813 -38.376 -166.1019 71.1482 26.4519 143.642 -88.2575 59.2409 -59.0036 -110.0262 111.8153 -0.6906 3.044 -135.1145 112.3796 142.1831 -107.32 14.4513 -0.8332 109.6636 -128.5651 -175.1455 -45.8274 -126.8277 -6.1436 -17.8137 102.8704 48.9041 -62.7399 144.0651 -63.4209 -175.0648 31.7401 99.9302 -129.3878 -8.6823 -21.6054 109.0765 -130.218 -172.4642 -17.3653 134.896 -66.3088 -124.5098 34.2854 1.3416 160.1368 82.5168 -149.9636 -41.1455 -8.7059 108.5914 -107.076 -124.0343 -6.737 137.5956 120.6174 -122.0853 22.2473 76.1095 -37.4777 -152.3736 -69.6159 36.9188 155.2872 -60.9705 165.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00025 0.00041 0.00045 0.00048 0.00072 0.00079 0.00099 0.00147 0.00164 0.00183 0.00203 0.00232 0.00264 0.00276 0.00296 0.00338 0.00371 0.00385 0.00429 0.00450 0.00498 0.00515 0.00541 0.00559 0.00574 0.00620 0.00633 0.00691 0.00702 0.00742 0.00760 0.00764 0.00782 0.00826 0.00850 0.00880 0.00894 0.00979 0.01020 0.01049 0.01083 0.01113 0.01158 0.01182 0.01199 0.01227 0.01237 0.01307 0.01329 0.01370 0.01414 0.01426 0.01452 0.01472 0.01536 0.01592 0.01618 0.01654 0.01678 0.01729 0.01756 0.01817 0.01850 0.01886 0.01910 0.01987 0.02029 0.02058 0.02222 0.02268 0.02358 0.02445 0.02518 0.02547 0.02664 0.02796 0.03044 0.03206 0.03244 0.03439 0.03758 0.04036 0.04244 0.04381 0.04556 0.04663 0.05259 0.05301 0.05446 0.05524 0.05711 0.06220 0.06381 0.07016 0.07529 0.07888 0.08186 0.08372 0.08553 0.08785 0.26370 0.32175 0.34176 0.35143 0.36774 0.37755 0.40301 0.40888 0.42877 0.43670 0.43788 0.44598 0.45052 0.45525 0.45869 0.46366 0.46660 0.47492 0.47766 0.48254 0.48395 0.49373 0.49394 0.53209 0.53374 0.53496 0.53510 0.53533 0.53571 0.54303 0.54364 Angle between quadratic step and forces= 78.58 degrees. 1 2 0.00064051 0.00000063 0.00000103 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.58362 3.27867 1.82062 1.87902 1.85481 3.42708 1.83501 1.86107 1.84648 2.70401 3.33348 1.85979 1.84734 3.36254 3.32178 3.51827 3.51267 1.82092 3.61572 3.46525 1.84114 3.13999 1.82066 3.53889 1.85398 1.81636 1.99804 1.90301 1.94501 3.05389 1.83571 1.85273 2.87285 3.40608 1.85270 3.14433 1.86912 1.82220 3.46492 1.82082 1.86857 3.20581 1.88296 1.84081 3.19625 1.81670 1.84468 1.87818 1.84870 3.51495 1.82171 1.85147 1.62688 2.05089 1.87180 2.11057 1.91819 1.86746 1.87092 1.87633 1.99772 1.84557 1.96836 1.63849 1.83743 1.89027 2.24803 2.79959 1.86713 1.75654 1.97582 2.10621 2.07877 1.65409 1.83892 1.88614 1.98728 2.84351 2.14580 1.86767 1.95016 1.83095 1.91627 1.81196 1.88336 1.92134 2.04510 1.88572 2.23570 2.05812 2.81336 1.85322 1.92345 1.84631 1.86140 1.87043 2.09542 1.71271 2.12298 1.85367 2.02809 1.85274 1.87115 1.92158 2.06374 1.88337 1.91776 1.74774 1.90261 2.65692 2.24778 2.10502 1.88260 1.84752 1.93240 1.69654 1.82515 1.63857 2.44644 2.69030 2.12343 1.89515 1.86912 2.62226 2.87744 3.18836 3.06105 2.99696 3.02785 3.05573 2.99818 3.09640 2.92096 2.97714 2.89327 2.91635 3.11998 3.00670 2.88034 3.26187 3.36925 3.29272 3.12832 3.07663 2.92065 3.16432 3.34467 3.14274 3.30911 2.98975 3.12601 3.13153 3.25032 3.01064 -0.50262 -2.72897 1.45200 1.87462 -0.73386 -2.70933 0.96539 -0.37448 -2.98295 1.60961 -2.59573 -0.29812 -2.50998 -0.43213 1.86548 -0.27606 1.80179 -2.18378 -1.12037 -3.07527 0.80921 0.97301 -0.98189 2.90259 -1.33126 0.57134 0.70972 2.61232 -0.33330 -2.36433 1.63028 -2.35623 1.89593 -0.39265 1.40959 -2.61357 -0.45123 -2.81195 -0.55192 1.61041 -0.29045 1.96958 -2.15127 -0.84474 2.01689 -3.10147 -0.23984 0.93426 -2.48730 0.51685 -1.68730 2.70342 0.49926 -1.91461 2.16442 1.50003 -0.50395 -2.76586 -0.80362 1.08119 -2.95975 -0.66979 -2.89903 1.24177 0.46167 2.50703 -1.54038 1.03395 -1.02981 -1.92032 1.95155 -0.01205 0.05313 -2.35819 1.96139 2.48156 -1.87309 0.25222 -0.01454 1.91399 -2.24388 -3.05687 -0.79984 -2.21356 -0.10723 -0.31091 1.79543 0.85354 -1.09502 2.51441 -1.10690 -3.05546 0.55397 1.74411 -2.25824 -0.15154 -0.37709 1.90374 -2.27273 -3.01007 -0.30308 2.35438 -1.15731 -2.17311 0.59839 0.02342 2.79491 1.44019 -2.61736 -0.71812 -0.15195 1.89528 -1.86883 -2.16481 -0.11758 2.40150 2.10517 -2.13079 0.38829 1.32836 -0.65411 -2.65942 -1.21503 0.64435 2.71027 -1.06414 2.89669 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 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7.816106 5.068143 4.393200 3.477804 3.869623 5.923279 2.502520 5.264778 6.144781 7.427949 7.506942 8.172221 9.106782 5.983062 5.080605 4.943317 5.500667 3.347383 3.874354 2.389706 5.779124 4.828525 4.259720 7.565190 7.592963 8.249020 0.963537 0.000000 7.218103 3.977523 6.936244 5.218695 4.459118 3.185217 3.180555 5.935552 2.336449 3.782553 4.627468 6.487782 6.709471 7.514679 8.449506 5.835457 5.036468 5.006213 5.167188 3.196651 3.343703 2.284328 5.587643 4.628793 4.228366 7.347745 7.301671 8.153154 0.988804 1.571592 0.000000 4.368808 3.015576 3.000623 4.044200 3.488093 2.732730 1.757812 4.106998 3.184921 2.812147 3.488731 2.631761 3.143205 3.927117 4.831645 4.999833 4.082556 3.954967 3.488843 4.149314 3.904147 4.012948 4.325503 3.708247 4.018340 4.591312 4.456869 5.550475 4.140549 5.086748 4.009026 0.000000 3.703232 3.761651 2.169035 4.326506 3.824011 3.202872 2.299244 4.165460 3.845599 3.486365 3.984464 1.661611 2.240544 3.495073 4.358326 4.826896 4.663932 4.431717 4.001826 5.076218 4.844200 4.967375 4.134391 3.725454 4.772342 4.243731 3.973558 5.203030 5.023263 5.947592 4.900444 0.996422 0.000000 5.196849 2.306069 3.633202 4.913968 4.322697 3.345633 2.378954 5.049076 3.588721 1.913356 2.543760 3.212442 3.836041 4.643587 5.491467 5.590158 4.677776 4.696442 4.065350 4.279979 3.861568 4.107554 5.023428 4.375381 4.453730 5.552080 5.403726 6.513140 4.184528 5.129451 3.832770 0.974116 1.613032 0.000000 7.651175 3.280067 6.947724 6.379678 5.597197 4.139175 3.781056 6.949915 3.540251 2.793681 3.420978 6.415319 6.793705 7.799655 8.698113 6.464172 6.032356 6.113829 5.904733 4.177864 3.924761 3.480757 6.268192 5.392878 5.269238 8.090951 7.953505 8.979585 2.668527 3.203986 1.696442 3.981186 4.799683 3.420196 0.000000 8.455060 3.879163 7.762954 7.319758 6.520711 5.013307 4.685290 7.894585 4.390157 3.333163 3.757117 7.189835 7.576684 8.692290 9.579149 7.096382 6.960650 7.062041 6.836365 4.988442 4.703103 4.290767 6.994238 6.151027 6.165835 9.020389 8.848690 9.911847 3.403561 3.750906 2.417734 4.842120 5.607721 4.201721 0.961357 0.000000 7.457845 2.396742 6.381353 6.363472 5.640300 4.276209 3.709307 6.849131 3.844903 1.833732 2.451529 5.895014 6.390510 7.240060 8.100580 6.695846 5.828871 5.997486 5.548829 4.122712 3.674423 3.611822 6.404636 5.562964 5.131173 7.842578 7.726839 8.764040 3.216413 3.908968 2.348871 3.473775 4.277397 2.758137 0.976163 1.566167 0.000000 5.497667 3.511654 3.405682 3.846027 3.932270 4.295612 3.633380 3.858390 4.659370 4.032268 4.643337 3.816767 4.407852 2.785911 3.501708 6.952537 2.606844 3.010991 1.616047 3.666279 3.356209 4.164316 6.091170 5.512382 2.933285 4.286503 4.705042 5.096611 5.267662 6.160201 5.419603 2.685098 3.030912 3.135233 5.702398 6.594385 5.120157 0.000000 4.929622 3.087351 2.979476 3.695340 3.540845 3.564376 2.789124 3.725404 3.971675 3.400144 4.059902 3.159949 3.757963 2.972269 3.818986 6.160287 2.963678 3.132576 2.115907 3.638670 3.338356 3.909805 5.342671 4.744029 3.123718 4.193770 4.415830 5.094639 4.714170 5.647482 4.781266 1.691383 2.108779 2.209779 4.977064 5.874696 4.403887 0.993891 0.000000 5.144389 4.290752 2.842810 4.027245 4.223370 4.753674 4.103525 3.800901 5.267212 4.732874 5.249135 3.463965 4.039165 1.872698 2.529363 7.061125 3.136013 3.381664 2.165011 4.585491 4.326053 5.070023 6.160802 5.719596 3.683955 3.804249 4.253858 4.573986 6.088383 6.981525 6.259126 3.092038 3.130106 3.642408 6.518354 7.408858 5.916375 0.978289 1.560184 0.000000 7.718258 1.813530 5.640757 5.663598 5.504416 5.255459 4.578260 6.045292 5.122693 2.768504 3.311713 5.761985 6.477457 5.459741 6.097442 8.333861 3.843377 4.592574 3.278877 2.918816 2.006624 3.451651 7.645804 6.849199 3.379267 6.885836 7.213094 7.717477 4.750657 5.557248 4.593023 3.671741 4.438203 3.389947 4.480100 5.173629 3.806895 2.753872 2.857542 3.628676 0.000000 8.598607 2.460411 6.376434 6.450821 6.366611 6.196456 5.538456 6.831278 6.031596 3.441022 3.807660 6.567355 7.320079 6.046584 6.584555 9.295487 4.422171 5.280857 3.888288 3.488102 2.572741 4.120518 8.600350 7.804949 3.973146 7.637889 8.023499 8.434812 5.520329 6.262829 5.354129 4.602072 5.322195 4.284168 5.181797 5.783076 4.504613 3.410841 3.685390 4.200857 0.964008 0.000000 0.963431 8.235175 3.767099 5.156887 4.913307 5.069775 5.004417 4.423477 6.029082 7.927850 8.411687 3.459828 2.492405 4.794323 5.287133 3.682525 7.041550 6.232638 6.724592 8.385542 8.562311 8.183268 3.153967 3.863489 7.558262 3.357937 2.378357 3.685535 7.854847 8.516119 8.074499 5.241286 4.510747 6.022598 8.461483 9.229496 8.276512 6.391437 5.837128 5.976029 8.635057 9.508579 0.000000 7.096524 2.319769 4.893841 5.157083 5.103340 5.077417 4.373632 5.419507 5.115549 3.169620 3.709345 5.137988 5.854602 4.533697 5.141342 8.060039 3.356126 4.088639 2.612521 3.152311 2.416104 3.756003 7.300499 6.574181 3.149729 6.103216 6.478995 6.917363 5.075745 5.931169 5.030088 3.347341 3.988037 3.273062 5.041459 5.814307 4.361073 1.860031 2.167472 2.685440 0.979753 1.563467 8.003199 0.000000 0.994335 7.246500 3.737932 4.060799 3.612226 3.569521 3.629128 3.540923 4.508329 6.925162 7.519241 3.266381 2.388100 4.774214 5.493095 2.380324 6.044903 5.194368 5.839424 7.118600 7.363150 6.814083 1.663907 2.292933 6.419847 3.169694 2.274554 3.713890 6.350486 6.975371 6.602105 4.242721 3.725514 5.044667 7.112942 7.892723 7.032343 5.682370 5.021616 5.492945 7.680124 8.600372 1.573848 7.156539 0.000000 3.579859 6.347330 2.327498 3.709763 4.074142 5.002726 4.614398 2.947114 5.806895 6.555261 7.087606 3.097151 3.131406 0.981086 1.563263 6.277668 4.186500 3.838978 3.585535 6.198607 6.224260 6.505321 5.336990 5.258944 5.008344 1.833555 2.326119 2.462297 7.162051 7.981902 7.482466 4.122870 3.710793 4.964015 7.948072 8.867717 7.493313 3.190994 3.306248 2.414605 5.934456 6.581148 4.243433 5.038001 4.208947 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 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0.3473367 0.2195020 0.2000581 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= 1.53D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56112980538 -1147.56112981 1 1.143863134319e+03 -5.636078773473e+03 1.874746479111e+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 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. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. 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= 6.34D+01 1.26D+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= 2.31D+00 1.79D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.84D-02 1.38D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.71D-05 7.82D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.61D-08 2.00D-05. 74 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.02D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.34D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 767 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.690 1.050 130.248 -0.627 0.802 120.473 156.985 2.040 155.163 -1.164 1.077 146.163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17501.600S Tue Nov 5 11:51:14 2024 -19.28138 -19.26949 -19.26390 -19.26257 -19.25847 -19.25196 -19.25193 -19.25077 -19.24220 -19.24067 -19.23953 -19.23871 -19.23535 -19.23298 -19.22510 -1.19118 -1.16222 -1.15665 -1.15021 -1.14763 -1.14435 -1.14180 -1.13742 -1.13424 -1.12938 -1.12538 -1.12191 -1.12095 -1.11263 -1.10864 -0.69099 -0.68664 -0.68025 -0.67842 -0.67720 -0.67035 -0.66804 -0.66460 -0.66243 -0.65796 -0.65678 -0.65576 -0.65451 -0.65189 -0.64386 -0.63783 -0.57051 -0.56093 -0.55730 -0.55337 -0.54517 -0.53823 -0.53472 -0.52358 -0.51673 -0.51285 -0.50693 -0.50611 -0.49860 -0.49134 -0.47965 -0.46684 -0.46035 -0.45982 -0.45642 -0.45205 -0.45080 -0.44934 -0.44464 -0.44124 -0.43731 -0.43385 -0.43348 -0.42664 -0.42344 -0.12304 -0.10590 -0.08741 -0.07624 -0.07373 -0.06448 -0.05473 -0.04458 -0.03941 -0.03171 -0.02410 -0.01328 -0.00693 -0.00169 -0.00078 0.00702 0.01011 0.01309 0.01769 0.02252 0.02348 0.03200 0.03777 0.04049 0.04519 0.05106 0.05151 0.06167 0.06484 0.06724 0.07126 0.07590 0.07740 0.08225 0.09026 0.09139 0.09296 0.09857 0.10408 0.10488 0.10988 0.11644 0.12038 0.12161 0.12303 0.13106 0.13167 0.13620 0.13874 0.14059 0.14394 0.14474 0.14838 0.14997 0.15485 0.15722 0.16213 0.16454 0.17046 0.17178 0.17398 0.17929 0.18285 0.18545 0.18709 0.19017 0.19218 0.19874 0.20249 0.20646 0.21848 0.22830 0.24068 0.24264 0.25058 0.25979 0.26730 0.27501 0.28728 0.29705 0.31962 0.32873 0.33731 0.33962 0.34753 0.35624 0.35943 0.37504 0.39064 0.39516 0.40373 0.40974 0.41561 0.41821 0.42124 0.42873 0.43818 0.44284 0.44884 0.45137 0.46238 0.46928 0.47404 0.47681 0.48317 0.48855 0.49364 0.50202 0.50542 0.51075 0.51814 0.52375 0.53615 0.54431 0.55493 0.55901 0.56038 0.56741 0.59215 0.59533 0.59982 0.61513 0.79965 0.81289 0.83445 0.84164 0.84552 0.85989 0.86290 0.87141 0.87947 0.88386 0.88909 0.89301 0.89680 0.90175 0.90512 0.91302 0.91944 0.92090 0.92635 0.92715 0.93727 0.94133 0.94431 0.94907 0.95337 0.95856 0.96088 0.96729 0.96973 0.97410 0.97576 0.98401 0.99016 0.99257 0.99719 1.01036 1.01669 1.02192 1.02678 1.04146 1.05597 1.06247 1.07105 1.07548 1.08642 1.11920 1.12394 1.13273 1.14523 1.15668 1.15714 1.15856 1.17151 1.17814 1.18076 1.18163 1.19355 1.19967 1.21124 1.21431 1.23052 1.23532 1.24196 1.24832 1.25443 1.26369 1.27145 1.27846 1.29563 1.30515 1.31107 1.32081 1.33019 1.33340 1.33660 1.34831 1.35256 1.35896 1.37223 1.37704 1.38442 1.39232 1.39903 1.42010 1.42451 1.43100 1.44365 1.45010 1.46011 1.46721 1.47295 1.48590 1.49385 1.49823 1.50394 1.51126 1.51922 1.52976 1.53741 1.55130 1.57030 1.57715 1.58164 1.59058 1.59123 1.60401 1.61714 1.62387 1.64135 1.64389 1.66722 1.67305 1.68276 1.69696 1.70846 1.72748 1.74732 1.76944 1.77349 1.78149 1.82295 1.89757 1.90295 1.90716 1.91444 1.91865 1.92251 1.93807 1.94170 2.06002 2.07152 2.08186 2.09955 2.10837 2.13022 2.13257 2.14556 2.15528 2.15979 2.17712 2.18848 2.19757 2.19951 2.21684 2.22304 2.24213 2.25551 2.25864 2.26857 2.28819 2.30344 2.32962 2.35176 2.36697 2.38283 2.39290 2.40761 2.41786 2.43682 2.45571 2.46216 2.50749 2.51852 2.53062 2.54277 2.54735 2.56306 2.56532 2.57578 2.59864 2.61192 2.61985 2.63459 2.65569 2.66566 2.68726 2.70084 2.71252 2.71596 2.74432 2.76094 2.79026 2.80957 2.83521 2.95248 2.95469 2.96354 2.96497 2.96831 2.97495 2.98150 2.98785 2.99641 2.99996 3.00361 3.00962 3.01744 3.02140 3.02221 3.02763 3.02857 3.03105 3.03439 3.03925 3.04673 3.05888 3.06121 3.07365 3.08004 3.08948 3.10256 3.12948 3.16189 3.16833 3.17787 3.18272 3.18833 3.19392 3.19887 3.20320 3.20979 3.21013 3.22117 3.22351 3.22773 3.24186 3.25872 3.27247 3.44156 3.56729 3.57439 3.58329 3.58779 3.59497 3.59933 3.60758 3.61514 3.62263 3.63281 3.64096 3.64158 3.67000 3.68925 3.75530 3.76387 3.76921 3.78128 3.78313 3.78737 3.79450 3.79690 3.80223 3.80293 3.82098 3.83230 3.84148 3.86473 3.88576 3.90864 4.83903 4.85062 4.87283 4.88623 4.89493 4.90665 4.90825 4.91526 4.91908 4.93228 4.93599 4.94133 5.00585 5.00873 5.06196 5.20163 5.27229 5.27598 5.28531 5.29786 5.30966 5.31536 5.32482 5.34994 5.36096 5.36847 5.39065 5.41415 5.43821 5.50534 5.52839 5.53218 5.53693 5.55186 5.55530 5.56287 5.57035 5.58000 5.58749 5.59558 5.60877 5.61497 5.62864 5.63759 5.71201 49.76296 49.77037 49.77325 49.77750 49.78316 49.79040 49.79284 49.80745 49.81104 49.81796 49.82174 49.83714 49.84456 49.85761 49.86485 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 -0.749394 0.369917 0.318844 -0.637347 0.350776 -0.727838 0.356159 0.369420 0.397635 -0.688462 0.320617 -0.631529 0.355502 -0.698710 0.328171 0.315794 -0.563797 0.472333 0.391614 -0.648753 0.326081 0.398928 -0.689156 0.377396 0.429232 -0.714670 0.395935 0.315564 -0.752131 0.321105 0.425124 -0.809372 0.451654 0.391234 -0.701301 0.321718 0.388680 -0.743000 0.346912 0.419798 -0.682895 0.327765 0.321954 0.345220 0.429078 0.358195 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 0.001638 0.082849 0.025956 0.002072 0.042817 -0.012345 0.729382 0.076256 0.004034 -0.003170 -0.005902 0.033516 0.009097 0.023711 -0.009910 1.00000 6.64481204e-02 -2.48683090e-01 -1.22881031e+00 1.39689528e+02 1.04983155e+00 1.30247607e+02 -6.26803657e-01 8.01947895e-01 1.20472900e+02 -4.1887 -3.2991 -1.0800 -0.0010 -0.0007 -0.0006 31.9175 35.9019 51.6580 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 31.9172 35.9015 51.6566 53.8581 58.5585 62.4805 64.3573 69.8050 71.7721 78.6887 80.2139 86.6327 93.2879 99.7109 108.3252 114.3026 126.8942 143.7663 151.3611 154.2931 156.1570 170.4309 174.6112 181.9331 187.9598 197.1772 202.5387 214.1153 224.1885 240.9820 245.0201 252.8715 263.4754 268.7513 297.2785 308.3191 319.8843 328.3533 338.4962 344.6945 358.7152 362.9308 365.3372 381.3115 391.6048 393.4452 407.6891 429.3303 453.7745 463.1013 490.4028 499.8179 524.1506 544.6016 562.2177 589.7026 601.6371 607.9617 614.7635 630.9103 636.7092 654.3879 675.0079 693.5561 704.9315 719.7078 736.0271 741.9582 760.0011 770.7570 788.7878 803.6197 820.5743 826.2162 831.0369 841.5443 880.4980 896.0697 910.4778 926.9384 976.5452 1030.2168 1078.3486 1102.1844 1422.5303 1621.8991 1635.5678 1646.4831 1651.1079 1652.6960 1661.7664 1664.1121 1668.7736 1683.0011 1688.2227 1705.1058 1709.7523 1723.4284 1736.4552 1793.2941 1814.9603 2210.0789 2680.7620 3054.3212 3174.3444 3235.1477 3278.7935 3350.6548 3362.8539 3409.3095 3453.6557 3484.5820 3499.4900 3504.1799 3535.4758 3547.3543 3588.5252 3592.8152 3598.0212 3608.4177 3634.3068 3659.5302 3706.8155 3719.3298 3848.6665 3856.3486 3859.6775 3860.0583 3861.2483 3862.6246 3891.3201 3892.0451 6.1563 4.8370 5.5166 5.1958 5.7029 6.3025 5.9441 5.5102 6.0769 5.7368 4.8548 6.0312 5.8839 6.0566 5.9598 6.9040 1.2853 3.6575 3.4087 3.2979 1.8495 4.8594 5.4576 4.8908 5.2306 5.2346 5.1727 5.3156 5.8491 5.3376 5.3708 5.6795 5.3634 5.1570 5.5134 5.0616 3.0928 4.9119 1.7015 2.3203 1.1155 2.9353 1.2867 1.1099 1.2313 1.1330 4.1291 1.1213 1.0670 1.0943 1.0901 1.0551 1.0520 1.0727 1.0768 1.0423 1.0596 1.0600 1.0439 1.0500 1.0637 1.0457 1.0599 1.0589 1.0609 1.0534 1.0618 1.0566 1.0702 1.0531 1.0645 1.0602 1.0605 1.0604 1.0558 1.0486 1.0556 1.0644 1.0494 1.0671 1.0480 1.0594 1.0474 1.0439 1.0940 1.0686 1.0771 1.0765 1.0757 1.0767 1.0713 1.0705 1.0746 1.0715 1.0681 1.0690 1.0664 1.0669 1.0636 1.0437 1.0452 1.1111 1.0842 1.0530 1.0685 1.0675 1.0683 1.0652 1.0648 1.0623 1.0635 1.0620 1.0643 1.0631 1.0601 1.0626 1.0605 1.0649 1.0637 1.0668 1.0523 1.0671 1.0718 1.0768 1.0666 1.0690 1.0669 1.0664 1.0685 1.0686 1.0702 1.0690 0.0037 0.0037 0.0087 0.0089 0.0115 0.0145 0.0145 0.0158 0.0184 0.0209 0.0184 0.0267 0.0302 0.0355 0.0412 0.0531 0.0122 0.0445 0.0460 0.0463 0.0266 0.0832 0.0980 0.0954 0.1089 0.1199 0.1250 0.1436 0.1732 0.1826 0.1900 0.2140 0.2194 0.2195 0.2871 0.2835 0.1865 0.3120 0.1149 0.1624 0.0846 0.2278 0.1012 0.0951 0.1113 0.1033 0.4044 0.1218 0.1294 0.1383 0.1545 0.1553 0.1703 0.1874 0.2005 0.2136 0.2260 0.2308 0.2325 0.2462 0.2541 0.2638 0.2845 0.3001 0.3106 0.3215 0.3389 0.3427 0.3642 0.3686 0.3902 0.4034 0.4207 0.4265 0.4296 0.4375 0.4822 0.5036 0.5125 0.5402 0.5888 0.6625 0.7176 0.7472 1.3043 1.6563 1.6976 1.7194 1.7278 1.7327 1.7431 1.7466 1.7632 1.7882 1.7935 1.8312 1.8366 1.8671 1.8895 1.9776 2.0286 3.1977 4.5905 5.7877 6.3433 6.5830 6.7667 7.0459 7.0949 7.2749 7.4736 7.5977 7.6795 7.6913 7.8069 7.8781 8.0462 8.0988 8.1136 8.1840 8.1888 8.4203 8.6771 8.7764 9.3087 9.3661 9.3644 9.3616 9.3858 9.3932 9.5476 9.5404 0.8783 0.5348 1.7029 2.0598 1.9314 0.8612 1.8770 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF18 gas 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 1469.9566731784 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) -0.0486429406 0.000000 7.372737 0.000000 3.149793 5.393707 0.000000 4.287510 6.133763 4.777041 0.000000 4.017482 5.702661 4.647789 0.984835 0.000000 4.198670 4.914843 4.730446 2.732108 1.764004 0.000000 4.103523 4.103141 4.037609 3.086124 2.241064 0.984156 0.000000 3.589876 6.467906 4.197371 0.977116 1.579128 3.175282 3.388902 0.000000 5.170280 4.778208 5.552065 3.229857 2.324365 0.977570 1.559229 3.866792 0.000000 7.109555 0.981521 5.311969 6.326146 5.768118 4.723771 3.882744 6.627295 4.607710 0.000000 7.646187 1.563413 5.650564 7.198628 6.651078 5.588764 4.715321 7.436424 5.513688 0.963588 0.000000 2.842138 5.233895 0.971043 4.871468 4.549364 4.305693 3.592376 4.376138 5.129220 4.984258 5.318014 0.000000 1.896371 5.979719 1.547075 4.663014 4.329670 4.174704 3.644977 4.079268 5.083484 5.697462 6.098702 0.974291 0.000000 4.137521 5.857474 1.996897 4.337031 4.616768 5.329572 4.779242 3.700152 6.081357 6.099879 6.538773 2.904916 3.227825 0.000000 4.754212 6.578195 2.623606 5.142369 5.504352 6.286026 5.741747 4.456539 7.039712 6.858625 7.224162 3.587457 3.897180 0.963454 0.000000 3.366050 7.669889 5.692030 4.797425 4.033282 3.313628 3.764454 4.725970 3.914234 7.200309 7.854964 5.019027 4.336866 6.806405 7.632467 0.000000 6.110362 4.937021 5.256904 2.483070 2.902751 3.924312 3.843588 3.009034 4.033731 5.487287 6.333683 5.555959 5.776516 4.362181 5.069305 6.851034 0.000000 5.316772 5.403909 4.974570 1.430902 1.966001 3.293651 3.387656 2.039634 3.546471 5.798297 6.672908 5.202254 5.253575 4.224874 4.993205 5.976342 1.057316 0.000000 5.794104 4.350065 4.482926 2.855459 3.173431 3.994315 3.673215 3.138810 4.227091 4.918751 5.695359 4.847888 5.192122 3.581302 4.292642 6.874143 1.007028 1.637009 0.000000 7.424915 3.754655 6.486607 4.120293 3.951177 3.942150 3.820257 4.891157 3.481853 4.303326 5.198501 6.494265 6.848914 6.182223 6.982079 7.247067 2.536268 3.087586 2.836620 0.000000 7.603406 2.925361 6.289313 4.694834 4.494934 4.314283 3.974610 5.353636 3.919070 3.590911 4.425820 6.307319 6.788514 6.055665 6.825380 7.613420 2.950689 3.621285 2.932782 0.971415 0.000000 7.238476 3.831951 6.595266 4.126959 3.748262 3.403455 3.390333 4.947583 2.766171 4.175260 5.108561 6.462149 6.747488 6.547834 7.411648 6.652230 3.118493 3.390117 3.439950 0.980424 1.578162 0.000000 2.648973 7.114934 4.890096 3.949155 3.227355 2.725830 3.129641 3.810978 3.489482 6.731545 7.417718 4.300249 3.620070 5.885501 6.717757 0.961174 6.015005 5.131660 6.005089 6.621057 6.979002 6.119845 0.000000 3.182354 6.338927 4.833233 3.451517 2.588928 1.779378 2.287954 3.523288 2.510353 5.987909 6.733883 4.258762 3.763174 5.740265 6.637107 1.571250 5.324961 4.499287 5.353987 5.706968 6.076452 5.165305 0.980406 0.000000 6.604688 4.431332 5.746156 2.981094 3.125005 3.755016 3.684029 3.679951 3.623791 4.992939 5.878959 5.916292 6.187187 5.108195 5.867005 6.920496 1.029253 1.707139 1.602672 1.520245 2.066175 2.152635 6.164193 5.360642 0.000000 2.708778 7.202195 3.346888 2.832157 3.231192 4.422876 4.385794 1.861789 5.288754 7.302800 7.963647 3.725449 3.291872 2.787652 3.331370 5.131563 4.352885 3.601641 4.131755 6.392396 6.668628 6.516784 4.203891 4.280414 5.155459 0.000000 1.734999 7.285424 3.109844 3.246680 3.374997 4.247634 4.205022 2.339006 5.186006 7.253052 7.878131 3.281653 2.641080 3.159689 3.741117 4.411664 4.989098 4.191333 4.731876 6.775866 7.025543 6.777928 3.520507 3.763451 5.680337 0.989093 0.000000 3.232587 8.124924 4.178699 3.327668 3.858662 5.191727 5.257083 2.374068 6.032948 8.251867 8.919229 4.594373 4.095594 3.440097 3.786390 5.629758 4.916157 4.143250 4.800653 7.094627 7.432986 7.243296 4.750938 4.927505 5.778521 0.964266 1.566740 0.000000 6.979882 4.467039 6.910333 4.518335 3.811869 2.799047 3.030161 5.317920 1.858825 4.410752 5.319820 6.535347 6.672098 7.298534 8.234878 5.607371 4.445379 4.335493 4.740614 2.776160 3.201711 1.802420 5.300315 4.323703 3.650146 6.874671 6.899714 7.616498 0.000000 7.669183 5.323165 7.816106 5.068143 4.393200 3.477804 3.869623 5.923279 2.502520 5.264778 6.144781 7.427949 7.506942 8.172221 9.106782 5.983062 5.080605 4.943317 5.500667 3.347383 3.874354 2.389706 5.779124 4.828525 4.259720 7.565190 7.592963 8.249020 0.963537 0.000000 7.218103 3.977523 6.936244 5.218695 4.459118 3.185217 3.180555 5.935552 2.336449 3.782553 4.627468 6.487782 6.709471 7.514679 8.449506 5.835457 5.036468 5.006213 5.167188 3.196651 3.343703 2.284328 5.587643 4.628793 4.228366 7.347745 7.301671 8.153154 0.988804 1.571592 0.000000 4.368808 3.015576 3.000623 4.044200 3.488093 2.732730 1.757812 4.106998 3.184921 2.812147 3.488731 2.631761 3.143205 3.927117 4.831645 4.999833 4.082556 3.954967 3.488843 4.149314 3.904147 4.012948 4.325503 3.708247 4.018340 4.591312 4.456869 5.550475 4.140549 5.086748 4.009026 0.000000 3.703232 3.761651 2.169035 4.326506 3.824011 3.202872 2.299244 4.165460 3.845599 3.486365 3.984464 1.661611 2.240544 3.495073 4.358326 4.826896 4.663932 4.431717 4.001826 5.076218 4.844200 4.967375 4.134391 3.725454 4.772342 4.243731 3.973558 5.203030 5.023263 5.947592 4.900444 0.996422 0.000000 5.196849 2.306069 3.633202 4.913968 4.322697 3.345633 2.378954 5.049076 3.588721 1.913356 2.543760 3.212442 3.836041 4.643587 5.491467 5.590158 4.677776 4.696442 4.065350 4.279979 3.861568 4.107554 5.023428 4.375381 4.453730 5.552080 5.403726 6.513140 4.184528 5.129451 3.832770 0.974116 1.613032 0.000000 7.651175 3.280067 6.947724 6.379678 5.597197 4.139175 3.781056 6.949915 3.540251 2.793681 3.420978 6.415319 6.793705 7.799655 8.698113 6.464172 6.032356 6.113829 5.904733 4.177864 3.924761 3.480757 6.268192 5.392878 5.269238 8.090951 7.953505 8.979585 2.668527 3.203986 1.696442 3.981186 4.799683 3.420196 0.000000 8.455060 3.879163 7.762954 7.319758 6.520711 5.013307 4.685290 7.894585 4.390157 3.333163 3.757117 7.189835 7.576684 8.692290 9.579149 7.096382 6.960650 7.062041 6.836365 4.988442 4.703103 4.290767 6.994238 6.151027 6.165835 9.020389 8.848690 9.911847 3.403561 3.750906 2.417734 4.842120 5.607721 4.201721 0.961357 0.000000 7.457845 2.396742 6.381353 6.363472 5.640300 4.276209 3.709307 6.849131 3.844903 1.833732 2.451529 5.895014 6.390510 7.240060 8.100580 6.695846 5.828871 5.997486 5.548829 4.122712 3.674423 3.611822 6.404636 5.562964 5.131173 7.842578 7.726839 8.764040 3.216413 3.908968 2.348871 3.473775 4.277397 2.758137 0.976163 1.566167 0.000000 5.497667 3.511654 3.405682 3.846027 3.932270 4.295612 3.633380 3.858390 4.659370 4.032268 4.643337 3.816767 4.407852 2.785911 3.501708 6.952537 2.606844 3.010991 1.616047 3.666279 3.356209 4.164316 6.091170 5.512382 2.933285 4.286503 4.705042 5.096611 5.267662 6.160201 5.419603 2.685098 3.030912 3.135233 5.702398 6.594385 5.120157 0.000000 4.929622 3.087351 2.979476 3.695340 3.540845 3.564376 2.789124 3.725404 3.971675 3.400144 4.059902 3.159949 3.757963 2.972269 3.818986 6.160287 2.963678 3.132576 2.115907 3.638670 3.338356 3.909805 5.342671 4.744029 3.123718 4.193770 4.415830 5.094639 4.714170 5.647482 4.781266 1.691383 2.108779 2.209779 4.977064 5.874696 4.403887 0.993891 0.000000 5.144389 4.290752 2.842810 4.027245 4.223370 4.753674 4.103525 3.800901 5.267212 4.732874 5.249135 3.463965 4.039165 1.872698 2.529363 7.061125 3.136013 3.381664 2.165011 4.585491 4.326053 5.070023 6.160802 5.719596 3.683955 3.804249 4.253858 4.573986 6.088383 6.981525 6.259126 3.092038 3.130106 3.642408 6.518354 7.408858 5.916375 0.978289 1.560184 0.000000 7.718258 1.813530 5.640757 5.663598 5.504416 5.255459 4.578260 6.045292 5.122693 2.768504 3.311713 5.761985 6.477457 5.459741 6.097442 8.333861 3.843377 4.592574 3.278877 2.918816 2.006624 3.451651 7.645804 6.849199 3.379267 6.885836 7.213094 7.717477 4.750657 5.557248 4.593023 3.671741 4.438203 3.389947 4.480100 5.173629 3.806895 2.753872 2.857542 3.628676 0.000000 8.598607 2.460411 6.376434 6.450821 6.366611 6.196456 5.538456 6.831278 6.031596 3.441022 3.807660 6.567355 7.320079 6.046584 6.584555 9.295487 4.422171 5.280857 3.888288 3.488102 2.572741 4.120518 8.600350 7.804949 3.973146 7.637889 8.023499 8.434812 5.520329 6.262829 5.354129 4.602072 5.322195 4.284168 5.181797 5.783076 4.504613 3.410841 3.685390 4.200857 0.964008 0.000000 0.963431 8.235175 3.767099 5.156887 4.913307 5.069775 5.004417 4.423477 6.029082 7.927850 8.411687 3.459828 2.492405 4.794323 5.287133 3.682525 7.041550 6.232638 6.724592 8.385542 8.562311 8.183268 3.153967 3.863489 7.558262 3.357937 2.378357 3.685535 7.854847 8.516119 8.074499 5.241286 4.510747 6.022598 8.461483 9.229496 8.276512 6.391437 5.837128 5.976029 8.635057 9.508579 0.000000 7.096524 2.319769 4.893841 5.157083 5.103340 5.077417 4.373632 5.419507 5.115549 3.169620 3.709345 5.137988 5.854602 4.533697 5.141342 8.060039 3.356126 4.088639 2.612521 3.152311 2.416104 3.756003 7.300499 6.574181 3.149729 6.103216 6.478995 6.917363 5.075745 5.931169 5.030088 3.347341 3.988037 3.273062 5.041459 5.814307 4.361073 1.860031 2.167472 2.685440 0.979753 1.563467 8.003199 0.000000 0.994335 7.246500 3.737932 4.060799 3.612226 3.569521 3.629128 3.540923 4.508329 6.925162 7.519241 3.266381 2.388100 4.774214 5.493095 2.380324 6.044903 5.194368 5.839424 7.118600 7.363150 6.814083 1.663907 2.292933 6.419847 3.169694 2.274554 3.713890 6.350486 6.975371 6.602105 4.242721 3.725514 5.044667 7.112942 7.892723 7.032343 5.682370 5.021616 5.492945 7.680124 8.600372 1.573848 7.156539 0.000000 3.579859 6.347330 2.327498 3.709763 4.074142 5.002726 4.614398 2.947114 5.806895 6.555261 7.087606 3.097151 3.131406 0.981086 1.563263 6.277668 4.186500 3.838978 3.585535 6.198607 6.224260 6.505321 5.336990 5.258944 5.008344 1.833555 2.326119 2.462297 7.162051 7.981902 7.482466 4.122870 3.710793 4.964015 7.948072 8.867717 7.493313 3.190994 3.306248 2.414605 5.934456 6.581148 4.243433 5.038001 4.208947 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:-3.8942,1.2376,-.9113;3.0327,-1.1449,-1.7476;-2.3519,-1.2676,-2.0365;-1.2961,.2733,2.3602;-.92,.9715,1.7763;-.0286,1.9145,.5814;.1413,1.3017,-.1697;-2.1424,-.0107,1.9627;.8557,2.1866,.8969;2.8769,-.3848,-2.3487;3.1379,-.6667,-3.2324;-2.1071,-.3994,-2.396;-2.7812,.2185,-2.0597;-2.5115,-2.6499,-.6043;-3.0497,-3.4378,-.7378;-2.3223,4.1461,-.2787;.4188,-1.5214,2.4237;-.3178,-.7646,2.4752;.2831,-1.9543,1.5247;2.7177,-.5615,1.9481;3.0505,-1.0482,1.1761;2.7839,.3968,1.7517;-2.3383,3.2085,-.0676;-1.4265,2.9341,.1656;1.3527,-1.0946,2.3526;-3.6043,-.6539,1.0059;-3.8395,.0522,.3543;-4.3652,-.7561,1.5892;2.676,2.1301,1.2693;3.0899,2.7641,1.8652;3.1382,2.2025,.3982;.2755,.0124,-1.357;-.5631,-.0495,-1.8916;1.0477,.0112,-1.9509;3.7124,2.0146,-1.187;4.4407,2.4675,-1.6214;3.5227,1.2006,-1.6912;.1988,-2.3291,-.0451;.2125,-1.4628,-.5322;-.6717,-2.7194,-.2614;2.9333,-2.321,-.3707;3.5123,-3.0901,-.3194;-4.7357,1.5455,-1.2653;2.0124,-2.6491,-.3062;-3.3795,2.0446,-.6418;-2.9817,-2.0883,.0484; 0.3473367 0.2195020 0.2000581 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= 1.53D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56112980537 -1147.56112981 1 1.143863137822e+03 -5.636078774338e+03 1.874746476473e+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. PT138.500S Tue Nov 5 11:51:32 2024 -19.28138 -19.26949 -19.26390 -19.26257 -19.25847 -19.25196 -19.25193 -19.25077 -19.24220 -19.24067 -19.23953 -19.23871 -19.23535 -19.23298 -19.22510 -1.19118 -1.16222 -1.15665 -1.15021 -1.14763 -1.14435 -1.14180 -1.13742 -1.13424 -1.12938 -1.12538 -1.12191 -1.12095 -1.11263 -1.10864 -0.69099 -0.68664 -0.68025 -0.67842 -0.67720 -0.67035 -0.66804 -0.66460 -0.66243 -0.65796 -0.65678 -0.65576 -0.65451 -0.65189 -0.64386 -0.63783 -0.57051 -0.56093 -0.55730 -0.55337 -0.54517 -0.53823 -0.53472 -0.52358 -0.51673 -0.51285 -0.50693 -0.50611 -0.49860 -0.49134 -0.47965 -0.46684 -0.46035 -0.45982 -0.45642 -0.45205 -0.45080 -0.44934 -0.44464 -0.44124 -0.43731 -0.43385 -0.43348 -0.42664 -0.42344 -0.12304 -0.10590 -0.08741 -0.07624 -0.07373 -0.06448 -0.05473 -0.04458 -0.03941 -0.03171 -0.02410 -0.01328 -0.00693 -0.00169 -0.00078 0.00702 0.01011 0.01309 0.01769 0.02252 0.02348 0.03200 0.03777 0.04049 0.04519 0.05106 0.05151 0.06167 0.06484 0.06724 0.07126 0.07590 0.07740 0.08225 0.09026 0.09139 0.09296 0.09857 0.10408 0.10488 0.10988 0.11644 0.12038 0.12161 0.12303 0.13106 0.13167 0.13620 0.13874 0.14059 0.14394 0.14474 0.14838 0.14997 0.15485 0.15722 0.16213 0.16454 0.17046 0.17178 0.17398 0.17929 0.18285 0.18545 0.18709 0.19017 0.19218 0.19874 0.20249 0.20646 0.21848 0.22830 0.24068 0.24264 0.25058 0.25979 0.26730 0.27501 0.28728 0.29705 0.31962 0.32873 0.33731 0.33962 0.34753 0.35624 0.35943 0.37504 0.39064 0.39516 0.40373 0.40974 0.41561 0.41821 0.42124 0.42873 0.43818 0.44284 0.44884 0.45137 0.46238 0.46928 0.47404 0.47681 0.48317 0.48855 0.49364 0.50202 0.50542 0.51075 0.51814 0.52375 0.53615 0.54431 0.55493 0.55901 0.56038 0.56741 0.59215 0.59533 0.59982 0.61513 0.79965 0.81289 0.83445 0.84164 0.84552 0.85989 0.86290 0.87141 0.87947 0.88386 0.88909 0.89301 0.89680 0.90175 0.90512 0.91302 0.91944 0.92090 0.92635 0.92715 0.93727 0.94133 0.94431 0.94907 0.95337 0.95856 0.96088 0.96729 0.96973 0.97410 0.97576 0.98401 0.99016 0.99257 0.99719 1.01036 1.01669 1.02192 1.02678 1.04146 1.05597 1.06247 1.07105 1.07548 1.08642 1.11920 1.12394 1.13273 1.14523 1.15668 1.15714 1.15856 1.17151 1.17814 1.18076 1.18163 1.19355 1.19967 1.21124 1.21431 1.23052 1.23532 1.24196 1.24832 1.25443 1.26369 1.27145 1.27846 1.29563 1.30515 1.31107 1.32081 1.33019 1.33340 1.33660 1.34831 1.35256 1.35896 1.37223 1.37704 1.38442 1.39232 1.39903 1.42010 1.42451 1.43100 1.44365 1.45010 1.46011 1.46721 1.47295 1.48590 1.49385 1.49823 1.50394 1.51126 1.51922 1.52976 1.53741 1.55130 1.57030 1.57715 1.58164 1.59058 1.59123 1.60401 1.61714 1.62387 1.64135 1.64389 1.66722 1.67305 1.68276 1.69696 1.70846 1.72748 1.74732 1.76944 1.77349 1.78149 1.82295 1.89757 1.90295 1.90716 1.91444 1.91865 1.92251 1.93807 1.94170 2.06002 2.07152 2.08186 2.09955 2.10837 2.13022 2.13257 2.14556 2.15528 2.15979 2.17712 2.18848 2.19757 2.19951 2.21684 2.22304 2.24213 2.25551 2.25864 2.26857 2.28819 2.30344 2.32962 2.35176 2.36697 2.38283 2.39290 2.40761 2.41786 2.43682 2.45571 2.46216 2.50749 2.51852 2.53062 2.54277 2.54735 2.56306 2.56532 2.57578 2.59864 2.61192 2.61985 2.63459 2.65569 2.66566 2.68726 2.70084 2.71252 2.71596 2.74432 2.76094 2.79026 2.80957 2.83521 2.95248 2.95469 2.96354 2.96497 2.96831 2.97495 2.98150 2.98785 2.99641 2.99996 3.00361 3.00962 3.01744 3.02140 3.02221 3.02763 3.02857 3.03105 3.03439 3.03925 3.04673 3.05888 3.06121 3.07365 3.08004 3.08948 3.10256 3.12948 3.16189 3.16833 3.17787 3.18272 3.18833 3.19392 3.19887 3.20320 3.20979 3.21013 3.22117 3.22351 3.22773 3.24186 3.25872 3.27247 3.44156 3.56729 3.57439 3.58329 3.58779 3.59497 3.59933 3.60758 3.61514 3.62263 3.63281 3.64096 3.64158 3.67000 3.68925 3.75530 3.76387 3.76921 3.78128 3.78313 3.78737 3.79450 3.79690 3.80223 3.80293 3.82098 3.83230 3.84148 3.86473 3.88576 3.90864 4.83903 4.85062 4.87283 4.88623 4.89493 4.90665 4.90825 4.91526 4.91908 4.93228 4.93599 4.94133 5.00585 5.00873 5.06196 5.20163 5.27229 5.27598 5.28531 5.29786 5.30966 5.31536 5.32482 5.34994 5.36096 5.36847 5.39065 5.41415 5.43821 5.50534 5.52839 5.53218 5.53693 5.55186 5.55530 5.56287 5.57035 5.58000 5.58749 5.59558 5.60877 5.61497 5.62864 5.63759 5.71201 49.76296 49.77037 49.77325 49.77750 49.78316 49.79040 49.79284 49.80745 49.81104 49.81796 49.82174 49.83714 49.84456 49.85761 49.86485 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 -0.749394 0.369917 0.318844 -0.637347 0.350776 -0.727838 0.356159 0.369420 0.397635 -0.688462 0.320617 -0.631529 0.355502 -0.698710 0.328171 0.315794 -0.563798 0.472333 0.391614 -0.648753 0.326081 0.398928 -0.689156 0.377396 0.429232 -0.714670 0.395935 0.315564 -0.752131 0.321105 0.425124 -0.809372 0.451654 0.391234 -0.701301 0.321718 0.388680 -0.743000 0.346912 0.419798 -0.682895 0.327765 0.321954 0.345220 0.429078 0.358194 1.00000 0.1689 -0.6321 -3.1233 3.1911 -19.7646 -54.7418 -92.1710 4.2666 -12.0683 3.3298 35.7945 0.8173 -36.6118 4.2666 -12.0683 3.3298 -63.3739 16.2779 -41.7748 8.9013 12.0842 -57.8390 44.3922 10.8867 -18.1169 33.8620 -2200.4716 -1256.5475 -1431.9206 102.3917 -221.2465 -11.1103 45.5344 -194.2197 46.7475 -386.6169 -633.7266 -521.0081 -49.5910 65.1435 58.0435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF18 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5611298 RMSD=1.079e-09 Dipole=-1.1046273,0.5917688,0.076435 Quadrupole=-18.0329229,20.1971045,-2.1641817,15.8396978,8.082321,-11.676348 PG=C01 [X(H31O15)] 0 -1.6431793463 -2.4969824938 2.9448882317 0 -0.8572594774 3.0974795838 -1.7923653125 0 -3.081582883 -1.292651664 0.4147150522 0 1.6088981878 -2.1644106454 0.1706990355 0 1.5512177013 -1.3889457916 0.7750386188 0 1.272254355 0.1768927271 1.5379531641 0 0.4495253701 0.5301769153 1.1294558503 0 0.8546357922 -2.7496420544 0.3789006202 0 1.9669536323 0.8308442767 1.3249176304 0 -1.0941051493 3.4524651234 -0.9084688634 0 -1.8553639356 4.030156428 -1.0319964853 0 -2.9278773615 -0.6934160995 1.1631910426 0 -2.629509608 -1.2645029282 1.8939984768 0 -2.5271685986 -2.4736887888 -1.0970299926 0 -3.1630476444 -3.057551736 -1.5248205456 0 0.6718221821 -0.7566099309 4.6601612595 0 1.5219150504 -1.2158464518 -2.122398276 0 1.6189858767 -1.6652339458 -1.1702715528 0 0.5419885421 -1.0003315043 -2.2084329139 0 2.3543675539 1.179910979 -2.1176636934 0 1.6257898247 1.7114119478 -2.4786751413 0 2.6177941247 1.5731902923 -1.2590779081 0 0.4474291706 -1.1099446008 3.794911334 0 0.8533680982 -0.5309195727 3.1158386903 0 1.9773395262 -0.292837256 -2.1202370158 0 -0.7377183892 -3.6674486663 0.676049446 0 -1.0678784704 -3.3679246621 1.5589907651 0 -0.5677456685 -4.6136459852 0.7510801408 0 2.9065260853 2.1562910255 0.4217986542 0 3.8183390704 2.3718867062 0.6465635811 0 2.3770730226 2.985603272 0.5200507687 0 -1.0340523859 0.8953839751 0.2602477351 0 -1.8063719281 0.4394841093 0.6944531215 0 -1.2522902904 1.8299188026 0.0931567112 0 1.1832442915 4.1908247638 0.5313770156 0 1.2732271192 5.1257231164 0.7365005019 0 0.3525404863 4.0722770051 0.0326070454 0 -0.9538267964 -0.4001846393 -2.0902457548 0 -0.99025132 0.0676802188 -1.2141212732 0 -1.6107128088 -1.1208908179 -2.0119308205 0 -0.2406837288 2.0459321146 -3.1351144067 0 -0.3137991374 2.3103917466 -4.0592497201 0 -2.1104771037 -2.9498211581 3.655359165 0 -0.6553357171 1.1618808687 -3.0549065253 0 -0.8943896114 -1.9943040449 3.3636138359 0 -1.9157460683 -3.0429295274 -0.582581001 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 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:-1.6432,-2.497,2.9449;-.8573,3.0975,-1.7924;-3.0816,-1.2927,.4147;1.6089,-2.1644,.1707;1.5512,-1.3889,.775;1.2723,.1769,1.538;.4495,.5302,1.1295;.8546,-2.7496,.3789;1.967,.8308,1.3249;-1.0941,3.4525,-.9085;-1.8554,4.0302,-1.032;-2.9279,-.6934,1.1632;-2.6295,-1.2645,1.894;-2.5272,-2.4737,-1.097;-3.163,-3.0576,-1.5248;.6718,-.7566,4.6602;1.5219,-1.2158,-2.1224;1.619,-1.6652,-1.1703;.542,-1.0003,-2.2084;2.3544,1.1799,-2.1177;1.6258,1.7114,-2.4787;2.6178,1.5732,-1.2591;.4474,-1.1099,3.7949;.8534,-.5309,3.1158;1.9773,-.2928,-2.1202;-.7377,-3.6674,.676;-1.0679,-3.3679,1.559;-.5677,-4.6136,.7511;2.9065,2.1563,.4218;3.8183,2.3719,.6466;2.3771,2.9856,.5201;-1.0341,.8954,.2602;-1.8064,.4395,.6945;-1.2523,1.8299,.0932;1.1832,4.1908,.5314;1.2732,5.1257,.7365;.3525,4.0723,.0326;-.9538,-.4002,-2.0902;-.9903,.0677,-1.2141;-1.6107,-1.1209,-2.0119;-.2407,2.0459,-3.1351;-.3138,2.3104,-4.0592;-2.1105,-2.9498,3.6554;-.6553,1.1619,-3.0549;-.8944,-1.9943,3.3636;-1.9157,-3.0429,-.5826; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF18 gas 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 1469.9566731784 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) -0.0486429406 0.000000 7.372737 0.000000 3.149793 5.393707 0.000000 4.287510 6.133763 4.777041 0.000000 4.017482 5.702661 4.647789 0.984835 0.000000 4.198670 4.914843 4.730446 2.732108 1.764004 0.000000 4.103523 4.103141 4.037609 3.086124 2.241064 0.984156 0.000000 3.589876 6.467906 4.197371 0.977116 1.579128 3.175282 3.388902 0.000000 5.170280 4.778208 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2.327498 3.709763 4.074142 5.002726 4.614398 2.947114 5.806895 6.555261 7.087606 3.097151 3.131406 0.981086 1.563263 6.277668 4.186500 3.838978 3.585535 6.198607 6.224260 6.505321 5.336990 5.258944 5.008344 1.833555 2.326119 2.462297 7.162051 7.981902 7.482466 4.122870 3.710793 4.964015 7.948072 8.867717 7.493313 3.190994 3.306248 2.414605 5.934456 6.581148 4.243433 5.038001 4.208947 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:-3.8942,1.2376,-.9113;3.0327,-1.1449,-1.7476;-2.3519,-1.2676,-2.0365;-1.2961,.2733,2.3602;-.92,.9715,1.7763;-.0286,1.9145,.5814;.1413,1.3017,-.1697;-2.1424,-.0107,1.9627;.8557,2.1866,.8969;2.8769,-.3848,-2.3487;3.1379,-.6667,-3.2324;-2.1071,-.3994,-2.396;-2.7812,.2185,-2.0597;-2.5115,-2.6499,-.6043;-3.0497,-3.4378,-.7378;-2.3223,4.1461,-.2787;.4188,-1.5214,2.4237;-.3178,-.7646,2.4752;.2831,-1.9543,1.5247;2.7177,-.5615,1.9481;3.0505,-1.0482,1.1761;2.7839,.3968,1.7517;-2.3383,3.2085,-.0676;-1.4265,2.9341,.1656;1.3527,-1.0946,2.3526;-3.6043,-.6539,1.0059;-3.8395,.0522,.3543;-4.3652,-.7561,1.5892;2.676,2.1301,1.2693;3.0899,2.7641,1.8652;3.1382,2.2025,.3982;.2755,.0124,-1.357;-.5631,-.0495,-1.8916;1.0477,.0112,-1.9509;3.7124,2.0146,-1.187;4.4407,2.4675,-1.6214;3.5227,1.2006,-1.6912;.1988,-2.3291,-.0451;.2125,-1.4628,-.5322;-.6717,-2.7194,-.2614;2.9333,-2.321,-.3707;3.5123,-3.0901,-.3194;-4.7357,1.5455,-1.2653;2.0124,-2.6491,-.3062;-3.3795,2.0446,-.6418;-2.9817,-2.0883,.0484; 0.3473367 0.2195020 0.2000581 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= 1.53D-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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56112980537 -1147.56112981 1 1.143863137822e+03 -5.636078774338e+03 1.874746476473e+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. PT14202.100S Tue Nov 5 12:25:46 2024 -19.28138 -19.26949 -19.26390 -19.26257 -19.25847 -19.25196 -19.25193 -19.25077 -19.24220 -19.24067 -19.23953 -19.23871 -19.23535 -19.23298 -19.22510 -1.19118 -1.16222 -1.15665 -1.15021 -1.14763 -1.14435 -1.14180 -1.13742 -1.13424 -1.12938 -1.12538 -1.12191 -1.12095 -1.11263 -1.10864 -0.69099 -0.68664 -0.68025 -0.67842 -0.67720 -0.67035 -0.66804 -0.66460 -0.66243 -0.65796 -0.65678 -0.65576 -0.65451 -0.65189 -0.64386 -0.63783 -0.57051 -0.56093 -0.55730 -0.55337 -0.54517 -0.53823 -0.53472 -0.52358 -0.51673 -0.51285 -0.50693 -0.50611 -0.49860 -0.49134 -0.47965 -0.46684 -0.46035 -0.45982 -0.45642 -0.45205 -0.45080 -0.44934 -0.44464 -0.44124 -0.43731 -0.43385 -0.43348 -0.42664 -0.42344 -0.12304 -0.10590 -0.08741 -0.07624 -0.07373 -0.06448 -0.05473 -0.04458 -0.03941 -0.03171 -0.02410 -0.01328 -0.00693 -0.00169 -0.00078 0.00702 0.01011 0.01309 0.01769 0.02252 0.02348 0.03200 0.03777 0.04049 0.04519 0.05106 0.05151 0.06167 0.06484 0.06724 0.07126 0.07590 0.07740 0.08225 0.09026 0.09139 0.09296 0.09857 0.10408 0.10488 0.10988 0.11644 0.12038 0.12161 0.12303 0.13106 0.13167 0.13620 0.13874 0.14059 0.14394 0.14474 0.14838 0.14997 0.15485 0.15722 0.16213 0.16454 0.17046 0.17178 0.17398 0.17929 0.18285 0.18545 0.18709 0.19017 0.19218 0.19874 0.20249 0.20646 0.21848 0.22830 0.24068 0.24264 0.25058 0.25979 0.26730 0.27501 0.28728 0.29705 0.31962 0.32873 0.33731 0.33962 0.34753 0.35624 0.35943 0.37504 0.39064 0.39516 0.40373 0.40974 0.41561 0.41821 0.42124 0.42873 0.43818 0.44284 0.44884 0.45137 0.46238 0.46928 0.47404 0.47681 0.48317 0.48855 0.49364 0.50202 0.50542 0.51075 0.51814 0.52375 0.53615 0.54431 0.55493 0.55901 0.56038 0.56741 0.59215 0.59533 0.59982 0.61513 0.79965 0.81289 0.83445 0.84164 0.84552 0.85989 0.86290 0.87141 0.87947 0.88386 0.88909 0.89301 0.89680 0.90175 0.90512 0.91302 0.91944 0.92090 0.92635 0.92715 0.93727 0.94133 0.94431 0.94907 0.95337 0.95856 0.96088 0.96729 0.96973 0.97410 0.97576 0.98401 0.99016 0.99257 0.99719 1.01036 1.01669 1.02192 1.02678 1.04146 1.05597 1.06247 1.07105 1.07548 1.08642 1.11920 1.12394 1.13273 1.14523 1.15668 1.15714 1.15856 1.17151 1.17814 1.18076 1.18163 1.19355 1.19967 1.21124 1.21431 1.23052 1.23532 1.24196 1.24832 1.25443 1.26369 1.27145 1.27846 1.29563 1.30515 1.31107 1.32081 1.33019 1.33340 1.33660 1.34831 1.35256 1.35896 1.37223 1.37704 1.38442 1.39232 1.39903 1.42010 1.42451 1.43100 1.44365 1.45010 1.46011 1.46721 1.47295 1.48590 1.49385 1.49823 1.50394 1.51126 1.51922 1.52976 1.53741 1.55130 1.57030 1.57715 1.58164 1.59058 1.59123 1.60401 1.61714 1.62387 1.64135 1.64389 1.66722 1.67305 1.68276 1.69696 1.70846 1.72748 1.74732 1.76944 1.77349 1.78149 1.82295 1.89757 1.90295 1.90716 1.91444 1.91865 1.92251 1.93807 1.94170 2.06002 2.07152 2.08186 2.09955 2.10837 2.13022 2.13257 2.14556 2.15528 2.15979 2.17712 2.18848 2.19757 2.19951 2.21684 2.22304 2.24213 2.25551 2.25864 2.26857 2.28819 2.30344 2.32962 2.35176 2.36697 2.38283 2.39290 2.40761 2.41786 2.43682 2.45571 2.46216 2.50749 2.51852 2.53062 2.54277 2.54735 2.56306 2.56532 2.57578 2.59864 2.61192 2.61985 2.63459 2.65569 2.66566 2.68726 2.70084 2.71252 2.71596 2.74432 2.76094 2.79026 2.80957 2.83521 2.95248 2.95469 2.96354 2.96497 2.96831 2.97495 2.98150 2.98785 2.99641 2.99996 3.00361 3.00962 3.01744 3.02140 3.02221 3.02763 3.02857 3.03105 3.03439 3.03925 3.04673 3.05888 3.06121 3.07365 3.08004 3.08948 3.10256 3.12948 3.16189 3.16833 3.17787 3.18272 3.18833 3.19392 3.19887 3.20320 3.20979 3.21013 3.22117 3.22351 3.22773 3.24186 3.25872 3.27247 3.44156 3.56729 3.57439 3.58329 3.58779 3.59497 3.59933 3.60758 3.61514 3.62263 3.63281 3.64096 3.64158 3.67000 3.68925 3.75530 3.76387 3.76921 3.78128 3.78313 3.78737 3.79450 3.79690 3.80223 3.80293 3.82098 3.83230 3.84148 3.86473 3.88576 3.90864 4.83903 4.85062 4.87283 4.88623 4.89493 4.90665 4.90825 4.91526 4.91908 4.93228 4.93599 4.94133 5.00585 5.00873 5.06196 5.20163 5.27229 5.27598 5.28531 5.29786 5.30966 5.31536 5.32482 5.34994 5.36096 5.36847 5.39065 5.41415 5.43821 5.50534 5.52839 5.53218 5.53693 5.55186 5.55530 5.56287 5.57035 5.58000 5.58749 5.59558 5.60877 5.61497 5.62864 5.63759 5.71201 49.76296 49.77037 49.77325 49.77750 49.78316 49.79040 49.79284 49.80745 49.81104 49.81796 49.82174 49.83714 49.84456 49.85761 49.86485 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 -0.749394 0.369917 0.318844 -0.637347 0.350776 -0.727838 0.356159 0.369420 0.397635 -0.688462 0.320617 -0.631529 0.355502 -0.698710 0.328171 0.315794 -0.563798 0.472333 0.391614 -0.648753 0.326081 0.398928 -0.689156 0.377396 0.429232 -0.714670 0.395935 0.315564 -0.752131 0.321105 0.425124 -0.809372 0.451654 0.391234 -0.701301 0.321718 0.388680 -0.743000 0.346912 0.419798 -0.682895 0.327765 0.321954 0.345220 0.429078 0.358194 1.00000 0.1689 -0.6321 -3.1233 3.1911 -19.7646 -54.7418 -92.1710 4.2666 -12.0683 3.3298 35.7945 0.8173 -36.6118 4.2666 -12.0683 3.3298 -63.3739 16.2779 -41.7748 8.9013 12.0842 -57.8390 44.3922 10.8867 -18.1169 33.8620 -2200.4716 -1256.5475 -1431.9206 102.3917 -221.2465 -11.1103 45.5344 -194.2197 46.7475 -386.6169 -633.7266 -521.0081 -49.5910 65.1435 58.0435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF18 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5611298 RMSD=1.079e-09 Dipole=-1.1046273,0.5917688,0.076435 Quadrupole=-18.0329229,20.1971045,-2.1641817,15.8396978,8.082321,-11.676348 PG=C01 [X(H31O15)] 0 -1.6431793463 -2.4969824938 2.9448882317 0 -0.8572594774 3.0974795838 -1.7923653125 0 -3.081582883 -1.292651664 0.4147150522 0 1.6088981878 -2.1644106454 0.1706990355 0 1.5512177013 -1.3889457916 0.7750386188 0 1.272254355 0.1768927271 1.5379531641 0 0.4495253701 0.5301769153 1.1294558503 0 0.8546357922 -2.7496420544 0.3789006202 0 1.9669536323 0.8308442767 1.3249176304 0 -1.0941051493 3.4524651234 -0.9084688634 0 -1.8553639356 4.030156428 -1.0319964853 0 -2.9278773615 -0.6934160995 1.1631910426 0 -2.629509608 -1.2645029282 1.8939984768 0 -2.5271685986 -2.4736887888 -1.0970299926 0 -3.1630476444 -3.057551736 -1.5248205456 0 0.6718221821 -0.7566099309 4.6601612595 0 1.5219150504 -1.2158464518 -2.122398276 0 1.6189858767 -1.6652339458 -1.1702715528 0 0.5419885421 -1.0003315043 -2.2084329139 0 2.3543675539 1.179910979 -2.1176636934 0 1.6257898247 1.7114119478 -2.4786751413 0 2.6177941247 1.5731902923 -1.2590779081 0 0.4474291706 -1.1099446008 3.794911334 0 0.8533680982 -0.5309195727 3.1158386903 0 1.9773395262 -0.292837256 -2.1202370158 0 -0.7377183892 -3.6674486663 0.676049446 0 -1.0678784704 -3.3679246621 1.5589907651 0 -0.5677456685 -4.6136459852 0.7510801408 0 2.9065260853 2.1562910255 0.4217986542 0 3.8183390704 2.3718867062 0.6465635811 0 2.3770730226 2.985603272 0.5200507687 0 -1.0340523859 0.8953839751 0.2602477351 0 -1.8063719281 0.4394841093 0.6944531215 0 -1.2522902904 1.8299188026 0.0931567112 0 1.1832442915 4.1908247638 0.5313770156 0 1.2732271192 5.1257231164 0.7365005019 0 0.3525404863 4.0722770051 0.0326070454 0 -0.9538267964 -0.4001846393 -2.0902457548 0 -0.99025132 0.0676802188 -1.2141212732 0 -1.6107128088 -1.1208908179 -2.0119308205 0 -0.2406837288 2.0459321146 -3.1351144067 0 -0.3137991374 2.3103917466 -4.0592497201 0 -2.1104771037 -2.9498211581 3.655359165 0 -0.6553357171 1.1618808687 -3.0549065253 0 -0.8943896114 -1.9943040449 3.3636138359 0 -1.9157460683 -3.0429295274 -0.582581001 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 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:-1.6432,-2.497,2.9449;-.8573,3.0975,-1.7924;-3.0816,-1.2927,.4147;1.6089,-2.1644,.1707;1.5512,-1.3889,.775;1.2723,.1769,1.538;.4495,.5302,1.1295;.8546,-2.7496,.3789;1.967,.8308,1.3249;-1.0941,3.4525,-.9085;-1.8554,4.0302,-1.032;-2.9279,-.6934,1.1632;-2.6295,-1.2645,1.894;-2.5272,-2.4737,-1.097;-3.163,-3.0576,-1.5248;.6718,-.7566,4.6602;1.5219,-1.2158,-2.1224;1.619,-1.6652,-1.1703;.542,-1.0003,-2.2084;2.3544,1.1799,-2.1177;1.6258,1.7114,-2.4787;2.6178,1.5732,-1.2591;.4474,-1.1099,3.7949;.8534,-.5309,3.1158;1.9773,-.2928,-2.1202;-.7377,-3.6674,.676;-1.0679,-3.3679,1.559;-.5677,-4.6136,.7511;2.9065,2.1563,.4218;3.8183,2.3719,.6466;2.3771,2.9856,.5201;-1.0341,.8954,.2602;-1.8064,.4395,.6945;-1.2523,1.8299,.0932;1.1832,4.1908,.5314;1.2732,5.1257,.7365;.3525,4.0723,.0326;-.9538,-.4002,-2.0902;-.9903,.0677,-1.2141;-1.6107,-1.1209,-2.0119;-.2407,2.0459,-3.1351;-.3138,2.3104,-4.0592;-2.1105,-2.9498,3.6554;-.6553,1.1619,-3.0549;-.8944,-1.9943,3.3636;-1.9157,-3.0429,-.5826; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF18 gas 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 1469.9566731784 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) -0.0486429406 0.000000 7.372737 0.000000 3.149793 5.393707 0.000000 4.287510 6.133763 4.777041 0.000000 4.017482 5.702661 4.647789 0.984835 0.000000 4.198670 4.914843 4.730446 2.732108 1.764004 0.000000 4.103523 4.103141 4.037609 3.086124 2.241064 0.984156 0.000000 3.589876 6.467906 4.197371 0.977116 1.579128 3.175282 3.388902 0.000000 5.170280 4.778208 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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:-3.8942,1.2376,-.9113;3.0327,-1.1449,-1.7476;-2.3519,-1.2676,-2.0365;-1.2961,.2733,2.3602;-.92,.9715,1.7763;-.0286,1.9145,.5814;.1413,1.3017,-.1697;-2.1424,-.0107,1.9627;.8557,2.1866,.8969;2.8769,-.3848,-2.3487;3.1379,-.6667,-3.2324;-2.1071,-.3994,-2.396;-2.7812,.2185,-2.0597;-2.5115,-2.6499,-.6043;-3.0497,-3.4378,-.7378;-2.3223,4.1461,-.2787;.4188,-1.5214,2.4237;-.3178,-.7646,2.4752;.2831,-1.9543,1.5247;2.7177,-.5615,1.9481;3.0505,-1.0482,1.1761;2.7839,.3968,1.7517;-2.3383,3.2085,-.0676;-1.4265,2.9341,.1656;1.3527,-1.0946,2.3526;-3.6043,-.6539,1.0059;-3.8395,.0522,.3543;-4.3652,-.7561,1.5892;2.676,2.1301,1.2693;3.0899,2.7641,1.8652;3.1382,2.2025,.3982;.2755,.0124,-1.357;-.5631,-.0495,-1.8916;1.0477,.0112,-1.9509;3.7124,2.0146,-1.187;4.4407,2.4675,-1.6214;3.5227,1.2006,-1.6912;.1988,-2.3291,-.0451;.2125,-1.4628,-.5322;-.6717,-2.7194,-.2614;2.9333,-2.321,-.3707;3.5123,-3.0901,-.3194;-4.7357,1.5455,-1.2653;2.0124,-2.6491,-.3062;-3.3795,2.0446,-.6418;-2.9817,-2.0883,.0484; 0.3473367 0.2195020 0.2000581 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 7.73D-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= 943 943 943 943 943 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57378330289 -1147.60393579366 -0.030152490768 -1147.60408197884 -0.000146185182 -1147.60416102327 -0.000079044426 -1147.60417680156 -0.000015778296 -1147.60417715695 -0.000000355385 -1147.60417723728 -0.000000080334 -1147.60417724232 -0.000000005033 -1147.60417724238 -0.000000000060 -1147.60417724235 0.000000000026 -1147.60417724 10 1.143746999589e+03 -5.636167932717e+03 1.874908725648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.43516 1.43968 1.44367 1.44970 1.45732 1.46150 1.47016 1.48195 1.49590 1.51479 1.51724 1.52060 1.53589 1.53858 1.54686 1.56529 1.57139 1.58515 1.59489 1.60546 1.61476 1.61876 1.62151 1.63106 1.63901 1.65063 1.68349 1.68791 1.69020 1.70365 1.71342 1.72250 1.73689 1.76190 1.78477 1.79884 1.82413 1.83205 1.83764 1.86548 1.87346 1.89292 1.92626 1.93313 1.94343 1.95259 1.97098 1.98674 2.00638 2.01403 2.03087 2.03362 2.04787 2.06569 2.06706 2.07863 2.09635 2.09916 2.11409 2.13145 2.14423 2.15250 2.16813 2.18762 2.20840 2.24647 2.27288 2.29761 2.58450 2.60214 2.62120 2.62334 2.63265 2.63578 2.64604 2.64906 2.65171 2.67373 2.68080 2.68466 2.69604 2.70251 2.73370 2.74005 2.75537 2.75883 2.77238 2.78007 2.78917 2.81362 2.82245 2.84121 2.85437 2.86954 2.91070 2.91894 2.95307 2.96832 2.98032 3.00533 3.01840 3.02036 3.04461 3.04748 3.05722 3.06958 3.07358 3.08234 3.10588 3.11011 3.11559 3.12566 3.13383 3.13952 3.15459 3.15979 3.17344 3.17609 3.17828 3.18935 3.19639 3.20087 3.21630 3.22128 3.22692 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4.65809 4.69044 4.69361 4.71831 4.72437 4.72982 4.73705 4.75565 4.75836 4.76044 4.76293 4.77180 4.77894 4.78408 4.80560 4.81704 4.82243 4.92921 4.95165 4.95793 4.98419 4.99784 4.99960 5.01111 5.02423 5.02920 5.03814 5.04713 5.05298 5.06222 5.06504 5.07117 5.08148 5.08744 5.09745 5.10732 5.11371 5.11985 5.12721 5.13022 5.13116 5.13329 5.14340 5.14539 5.14921 5.15879 5.16780 5.17260 5.18608 5.19034 5.19728 5.19987 5.20236 5.20946 5.21121 5.21522 5.22720 5.23598 5.23945 5.25392 5.26076 5.26386 5.27094 5.27276 5.27789 5.28094 5.28462 5.29196 5.30734 5.31455 5.31852 5.32554 5.33047 5.33123 5.33822 5.34230 5.35502 5.35544 5.36137 5.36267 5.37379 5.37873 5.40638 5.41292 5.41392 5.41948 5.42737 5.43368 5.44066 5.44373 5.44968 5.45189 5.45435 5.45863 5.46273 5.46879 5.47504 5.47831 5.48112 5.48348 5.49076 5.49486 5.50028 5.50338 5.51474 5.53086 5.53614 5.54430 5.56604 5.56636 5.57714 5.58568 5.60344 5.60891 5.62104 5.62136 5.63440 5.63762 5.65524 5.65747 5.66503 5.67214 5.68032 5.68645 5.70237 5.70770 5.71153 5.72187 5.72909 5.75872 5.76274 5.78357 5.79487 5.82028 5.82668 5.89265 6.57624 6.69649 6.81749 6.82103 6.83738 6.83876 6.84579 6.85736 6.86731 6.87038 6.87312 6.87986 6.88152 6.88905 6.89014 6.90301 6.90542 6.91218 6.91955 6.92984 6.93416 6.94255 6.96213 6.96922 6.96994 6.99711 7.00381 7.02786 7.03964 7.05548 7.10229 14.23535 14.23747 14.24325 14.24803 14.24917 14.25801 14.26321 14.26797 14.27041 14.27312 14.27784 14.28196 14.28394 14.28572 14.29021 14.29422 14.29508 14.30340 14.30502 14.31098 14.31495 14.31754 14.32168 14.32778 14.32874 14.33449 14.33903 14.34057 14.34391 14.34967 14.35241 14.35804 14.36074 14.36369 14.37113 14.37635 14.37972 14.38565 14.39699 14.40135 14.40587 14.41207 14.41534 14.42735 14.44315 14.54737 14.54964 14.55234 14.55418 14.55764 14.56232 14.57654 14.58234 14.58559 14.58801 14.59083 14.59609 14.60140 14.63829 14.70182 14.81503 14.90526 14.92029 14.92286 14.92421 14.92766 14.93173 14.93277 14.93775 14.94160 14.95537 14.96648 14.97714 14.98030 14.98356 49.86522 49.87793 49.89335 49.89921 49.90748 49.91187 49.92304 49.93827 49.94248 49.94637 49.97031 49.97811 49.98082 50.00127 50.03203 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 -0.727727 0.399735 0.298219 -0.751783 0.406434 -0.794384 0.428915 0.387454 0.388446 -0.663367 0.273859 -0.642554 0.347940 -0.650470 0.287580 0.247876 -0.738584 0.581362 0.465710 -0.683882 0.308188 0.414342 -0.650527 0.395723 0.516596 -0.727000 0.445634 0.280194 -0.713975 0.275194 0.445415 -0.903213 0.512553 0.367169 -0.639189 0.249932 0.390388 -0.848491 0.516703 0.388436 -0.634822 0.289308 0.272172 0.342275 0.465577 0.380641 1.00000 0.1965 -0.6569 -2.8391 2.9207 -20.8691 -54.8279 -90.4575 3.9901 -11.3987 3.1471 34.5158 0.5569 -35.0727 3.9901 -11.3987 3.1471 -61.9549 15.2344 -38.5402 8.8222 12.1495 -55.2113 43.1399 9.8681 -16.8255 32.5559 -2226.9097 -1260.9575 -1407.7718 93.6757 -211.4850 -10.4343 45.1682 -186.0867 43.6453 -392.1578 -630.9130 -517.7757 -49.3553 64.8798 56.6626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF18 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6041772 RMSD=1.172e-09 Dipole=-1.0116779,0.5438447,0.0342277 Quadrupole=-17.2548803,19.3336858,-2.0788056,15.2370997,7.5732914,-11.3121465 PG=C01 [X(H31O15)] 0 -1.6431793463 -2.4969824938 2.9448882317 0 -0.8572594774 3.0974795838 -1.7923653125 0 -3.081582883 -1.292651664 0.4147150522 0 1.6088981878 -2.1644106454 0.1706990355 0 1.5512177013 -1.3889457916 0.7750386188 0 1.272254355 0.1768927271 1.5379531641 0 0.4495253701 0.5301769153 1.1294558503 0 0.8546357922 -2.7496420544 0.3789006202 0 1.9669536323 0.8308442767 1.3249176304 0 -1.0941051493 3.4524651234 -0.9084688634 0 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0.0931567112 0 1.1832442915 4.1908247638 0.5313770156 0 1.2732271192 5.1257231164 0.7365005019 0 0.3525404863 4.0722770051 0.0326070454 0 -0.9538267964 -0.4001846393 -2.0902457548 0 -0.99025132 0.0676802188 -1.2141212732 0 -1.6107128088 -1.1208908179 -2.0119308205 0 -0.2406837288 2.0459321146 -3.1351144067 0 -0.3137991374 2.3103917466 -4.0592497201 0 -2.1104771037 -2.9498211581 3.655359165 0 -0.6553357171 1.1618808687 -3.0549065253 0 -0.8943896114 -1.9943040449 3.3636138359 0 -1.9157460683 -3.0429295274 -0.582581001