Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF87 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:-3.7809,-.0912,.5429;-2.4223,3.4424,-1.9502;2.963,1.4279,1.777;-.4405,.6672,-1.3357;-.99,1.4387,-1.5675;-.2461,-1.7979,2.129;-.3145,-.8231,2.0404;.4873,.9401,-1.5302;-.245,-2.0099,3.0857;-1.7196,3.1331,-1.3743;-2.1197,2.9858,-.4899;2.4235,.9545,1.1397;1.4862,1.0793,1.3963;-.2767,.8021,1.357;-.3792,.681,.3815;-1.5014,-2.2888,1.14;1.7452,-2.4013,-1.5914;1.9713,-2.2144,-.6016;.7132,-2.2969,-1.7339;2.8577,-.5986,-3.006;3.7719,-.6547,-3.2904;2.7123,.2875,-2.6168;-2.2034,-2.3921,.449;-2.6434,-3.2289,.6168;2.235,-1.7361,-2.1847;2.0973,1.5659,-1.5709;2.3912,1.4625,-.647;1.8615,2.5163,-1.684;-.129,-2.3209,4.7968;.6355,-2.7958,5.1302;-.8708,-2.5974,5.3387;1.0285,4.0145,-1.5958;.0698,3.8904,-1.5184;1.1675,4.7166,-2.2335;-.6923,-1.9908,-1.8825;-.7492,-1.0149,-1.8611;-1.2543,-2.2911,-1.145;-2.6784,2.2643,1.0179;-3.2192,2.7512,1.644;-3.1434,1.407,.8396;2.2063,-1.8923,.8289;1.387,-2.002,1.3515;-4.48,-.2096,-.1014;2.4863,-.974,.9775;-3.2409,-.9047,.5184;-.9796,1.434,1.58; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521534/Gau-1782797.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521534/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF87/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 CONF87 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 R53 1 1 1 2 3 4 4 4 4 5 6 6 6 6 7 8 9 10 10 11 12 12 12 13 14 14 16 17 17 17 18 19 20 20 20 22 23 23 23 26 26 28 29 29 32 32 35 35 38 38 38 41 41 40 43 45 10 12 5 8 15 36 10 7 9 16 42 14 26 29 11 33 38 13 27 44 14 15 46 23 18 19 25 41 35 21 22 25 26 24 37 45 27 28 32 30 31 33 34 36 37 39 40 46 42 44 1.655 0.9581 0.9767 0.9597 0.9598 0.9753 0.9864 1.7183 1.7891 1.8549 0.9813 0.98 1.6718 1.8201 1.7634 1.7279 1.743 0.9818 1.9484 1.7624 0.9798 1.8578 1.9364 1.785 0.9884 0.9711 0.9904 1.0324 1.047 1.0171 1.485 1.446 0.959 0.9787 1.535 1.7624 0.9602 1.8579 1.8148 0.9751 0.9858 1.7165 0.9597 0.9594 0.9698 0.9586 0.9778 0.9747 0.9599 0.9915 1.9727 0.978 0.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 40 40 43 5 5 5 8 8 15 4 7 7 7 9 9 16 6 2 2 2 5 5 11 10 3 3 3 13 13 27 12 7 7 7 13 13 15 18 18 19 21 21 22 20 16 16 16 24 24 37 8 8 8 22 22 27 12 26 9 9 30 28 28 33 10 19 19 36 4 23 11 11 11 39 39 40 18 18 42 12 14 1 1 1 4 4 4 4 4 4 5 6 6 6 6 6 6 7 10 10 10 10 10 10 11 12 12 12 12 12 12 13 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 26 26 26 27 28 29 29 29 32 32 32 33 35 35 35 36 37 38 38 38 38 38 38 41 41 41 44 46 43 45 45 8 15 36 15 36 36 10 9 16 42 16 42 42 14 5 11 33 11 33 33 38 13 27 44 27 44 44 14 13 15 46 15 46 46 19 25 25 22 25 25 26 24 37 45 37 45 45 22 27 28 27 28 28 26 32 30 31 31 33 34 34 32 36 37 37 35 35 39 40 46 40 46 46 42 44 44 41 38 120.8987 123.057 106.4777 105.3194 104.5529 125.2239 99.2841 111.3811 107.8899 156.8651 107.6463 100.7153 97.7834 120.9886 113.0651 112.8353 161.6342 121.323 106.8838 120.1876 96.7229 89.2039 119.949 163.9996 107.5199 120.8953 121.9087 101.5585 100.3597 101.0896 156.8198 98.9616 105.5078 119.6808 98.2324 127.5003 103.3706 109.1605 109.5952 109.2712 108.2155 120.1346 113.4426 160.8344 107.0856 103.3456 107.0387 115.5534 116.4659 106.2752 94.384 102.7142 97.4075 112.3507 135.6211 106.4417 161.0086 162.1337 118.8382 123.6726 106.0866 111.8447 122.3242 106.8717 164.483 105.4072 114.6788 104.913 159.1868 163.8415 121.9363 110.4162 98.2261 106.9563 120.8493 95.2272 110.9638 113.458 105.4071 160.8968 146.2857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 6 4 6 17 17 17 1 6 1 4 6 4 6 17 17 17 1 6 1 8 9 15 16 18 19 25 40 42 45 8 9 15 16 18 19 25 40 42 45 26 29 14 23 41 35 20 38 41 23 26 29 14 23 41 35 20 38 41 23 13 3 1 2 1 6 2 4 2 3 13 3 1 2 1 6 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.77 185.2897 167.6654 176.0368 177.528 173.1532 175.874 165.6591 178.8604 185.5693 181.0767 185.5595 176.921 180.8237 173.6675 177.8239 183.3823 176.7494 181.0258 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 40 40 40 43 43 43 43 43 43 45 45 45 8 15 36 5 5 5 8 8 8 36 36 36 5 5 5 15 15 15 36 36 36 5 8 15 4 4 4 9 16 42 7 7 7 9 9 9 42 42 42 7 7 16 16 42 42 7 7 9 9 16 16 6 6 6 2 5 33 2 5 11 10 10 10 3 27 44 3 13 44 3 13 27 12 12 12 7 13 15 18 18 19 19 18 18 25 25 19 19 25 25 21 25 20 20 20 16 24 45 8 22 28 8 22 27 26 26 28 34 19 37 19 36 11 39 40 18 42 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 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 22 22 22 23 23 23 26 26 26 26 26 26 28 28 32 32 35 35 35 35 38 38 38 41 41 23 23 23 23 23 23 38 38 38 38 38 38 5 5 5 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 36 36 36 10 10 10 7 7 7 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 41 41 41 41 41 41 14 14 14 11 11 11 33 33 33 38 38 38 13 13 13 27 27 27 44 44 44 14 14 14 46 46 46 20 20 20 20 35 35 35 35 41 41 41 41 22 22 26 26 26 37 37 37 27 27 27 28 28 28 32 32 33 33 36 36 37 37 46 46 46 44 44 16 24 37 16 24 37 11 39 46 11 39 46 10 10 10 7 13 46 7 13 46 7 13 46 22 27 28 22 27 28 22 27 28 35 35 35 2 11 33 14 14 14 24 37 45 24 37 45 24 37 45 30 31 30 31 30 31 18 44 18 44 18 44 13 15 46 38 38 38 32 32 32 39 40 46 14 14 14 26 26 26 41 41 41 7 15 46 38 38 38 21 22 21 22 36 37 36 37 42 44 42 44 26 26 8 27 28 35 35 35 12 12 12 32 32 32 33 34 10 10 4 4 23 23 14 14 14 12 12 36.7131 156.6759 -72.9835 -177.7378 -57.775 72.5656 -53.0302 83.6119 -152.5463 87.6556 -135.7023 -11.8605 -73.8771 30.2416 155.1172 142.9746 -115.5676 14.692 -109.331 -7.8732 122.3864 6.7549 108.2127 -121.5277 -128.3332 117.2938 9.448 125.8584 11.4854 -96.3605 14.1505 -100.2225 151.9317 -163.3777 68.032 -39.9331 -171.7494 -57.2884 62.7842 165.0119 -67.3933 47.7263 -152.9166 83.3631 -25.5888 -36.0402 -159.7605 91.2876 106.019 -17.7014 -126.6533 -121.7646 98.856 122.7663 -16.6131 -16.4363 -155.8157 -96.102 22.3242 152.405 -89.1687 6.7565 125.1828 -78.0481 23.1494 138.8947 120.5253 -5.1237 -98.0913 -130.491 -4.0924 93.2106 -173.7182 -46.9409 51.8039 -169.945 62.1644 -41.5431 -159.0273 -40.3122 62.8159 145.9907 27.6751 -76.4119 69.1156 -38.1203 -152.045 -98.1066 130.3384 18.7521 84.2443 -45.5864 -158.6165 71.5527 74.1827 -39.2124 -43.4436 -156.8387 21.0482 -96.2957 139.5537 22.2098 -145.1101 -9.1574 -39.587 66.0883 -144.8484 -60.1577 -176.7807 52.3608 8.943 -91.2809 110.7364 31.2877 135.3558 -74.3628 -28.5277 -157.1132 0.7012 137.0508 -43.7988 77.6398 89.0441 -26.1034 -59.5345 165.3199 52.0061 73.6441 -47.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1456.4159296575 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= 1.37D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 21 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00121 0.00163 0.00274 0.00316 0.00361 0.00481 0.00546 0.00592 0.00644 0.00700 0.00717 0.00743 0.00798 0.00812 0.00843 0.00861 0.00885 0.01018 0.01062 0.01099 0.01323 0.01350 0.01569 0.01755 0.01796 0.02048 0.02217 0.02567 0.02669 0.02815 0.02985 0.03164 0.03298 0.03571 0.03714 0.03784 0.03871 0.04226 0.04390 0.04478 0.04576 0.04788 0.05007 0.05133 0.05300 0.05384 0.05480 0.05609 0.05676 0.05745 0.05781 0.05905 0.05917 0.06122 0.06196 0.06310 0.06367 0.06436 0.06548 0.06698 0.06756 0.06857 0.06960 0.07051 0.07299 0.07325 0.07366 0.07508 0.07539 0.07726 0.07817 0.08135 0.08312 0.08334 0.08781 0.08823 0.09021 0.09225 0.09684 0.10209 0.10666 0.11153 0.11522 0.12065 0.12472 0.12772 0.13019 0.13557 0.14218 0.14494 0.14646 0.15254 0.15405 0.15683 0.15695 0.15874 0.16038 0.16764 0.19128 0.20116 0.35121 0.38123 0.38998 0.40351 0.41619 0.44258 0.44569 0.45708 0.46393 0.47294 0.48030 0.48290 0.48391 0.49408 0.49679 0.50455 0.50500 0.50684 0.51217 0.51822 0.52033 0.52449 0.54940 0.55467 0.55516 0.55525 0.55566 0.55730 0.55732 0.55859 0.57016 -2.36458767e-07 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 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.21461 1.81719 1.85020 1.82031 1.82022 1.84537 1.86218 3.30498 3.36228 3.53341 1.85574 1.85003 3.24412 3.45285 3.39320 3.33961 3.36274 1.85762 3.57572 3.39689 1.85741 3.52172 3.58401 3.41561 1.86800 1.84106 1.87134 1.94376 1.97200 1.90956 2.86262 2.78120 1.81643 1.85390 2.96614 3.34076 1.82080 3.51899 3.45394 1.84605 1.85570 3.34800 1.82024 1.81955 1.84103 1.81689 1.85330 1.84502 1.82008 1.86964 3.67560 1.85175 1.84265 2.18894 2.22473 1.86799 1.84647 1.81983 2.17465 1.74617 1.96456 1.85975 2.72798 1.89028 1.81116 1.70342 2.09733 1.98016 1.92917 2.78178 2.13582 1.86569 2.06948 1.72113 1.52262 2.11621 2.84389 1.87945 2.11795 2.12174 1.81041 1.76640 1.71759 2.68423 1.72906 1.85553 2.06255 1.72031 2.24147 1.79979 1.86911 1.89489 1.90859 1.90738 2.23318 2.03500 2.75810 1.86878 1.82359 1.88343 2.05541 2.06469 1.74893 1.66273 1.81216 1.66409 2.00345 2.32876 1.85530 2.79842 2.76260 2.14798 2.24219 1.85624 2.05923 2.28321 1.87758 2.84923 1.85649 2.03271 1.83888 2.81249 2.85778 2.12574 1.87595 1.71611 1.87088 2.12256 1.69778 1.98149 2.02700 1.84002 2.83610 2.57715 2.93400 3.11263 3.22368 2.90149 3.04210 3.07047 2.99715 2.97110 2.90005 3.05663 3.21488 3.21734 3.22621 3.06826 3.15548 3.04042 3.06396 3.17035 3.07518 3.17251 0.42141 2.55152 -1.46828 -2.81123 -0.68112 1.58227 -1.28158 1.06296 -3.01465 1.72368 -2.21496 -0.00940 -1.37263 0.46019 2.59266 2.47320 -2.03123 0.26372 -1.91674 -0.13798 2.15697 0.13127 1.91003 -2.07820 -2.20369 2.03320 0.15785 2.23754 0.19124 -1.68411 0.31785 -1.72845 2.67939 -2.99740 1.01440 -0.88277 -2.97980 -0.94885 1.16646 2.83668 -1.19920 0.77988 -2.63928 1.42879 -0.36131 -0.54266 -2.75778 1.73531 1.87439 -0.34072 -2.13082 -2.08019 1.39713 2.08929 -0.71657 -0.21971 -3.02557 -1.74679 0.39863 2.57728 -1.56049 0.10031 2.24573 -1.36451 0.41161 2.42147 2.24794 0.01858 -1.58718 -2.30372 -0.10911 1.60835 -3.12981 -0.96473 0.78734 -2.94685 1.07102 -0.70308 -2.86276 -0.75096 1.06053 2.52807 0.45068 -1.39753 1.23937 -0.64842 -2.64445 -1.67712 2.32350 0.36274 1.86397 -0.73081 -2.43810 1.25031 1.23606 -0.77534 -0.77684 -2.78824 0.43421 -1.67260 2.46849 0.36167 -2.91514 -0.21563 -0.66109 1.22173 -2.44970 -0.95456 -3.02452 0.99447 0.18535 -1.60504 1.92895 0.45528 2.24332 -1.39670 -0.38378 -3.09993 0.01852 2.82631 -0.62749 1.54058 1.55221 -0.50023 -1.05025 2.86497 0.85133 1.39168 -0.81856 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00020 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00008 0.00036 -0.00039 -0.00021 -0.00005 0.00003 -0.00006 0.00002 0.00017 0.00059 -0.00054 0.00000 -0.00007 -0.00012 0.00000 0.00052 0.00025 -0.00013 -0.00007 -0.00002 -0.00002 -0.00003 -0.00011 0.00001 0.00012 0.00018 -0.00001 0.00004 0.00004 -0.00058 -0.00001 -0.00018 0.00007 -0.00005 0.00004 -0.00058 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00048 0.00001 -0.00002 0.00017 -0.00000 -0.00007 0.00003 -0.00059 -0.00008 0.00031 0.00024 0.00010 0.00059 -0.00005 0.00017 -0.00010 0.00019 -0.00005 -0.00019 0.00040 -0.00000 -0.00011 0.00022 -0.00017 0.00005 -0.00004 -0.00029 -0.00003 0.00037 -0.00037 0.00022 0.00016 -0.00029 -0.00016 0.00000 -0.00021 0.00002 0.00004 0.00011 -0.00003 -0.00007 -0.00005 0.00007 -0.00004 -0.00069 -0.00005 0.00019 0.00001 -0.00008 0.00019 0.00048 0.00008 -0.00071 -0.00057 0.00031 -0.00012 0.00054 -0.00027 -0.00004 -0.00032 0.00002 -0.00011 0.00000 -0.00001 0.00016 -0.00033 -0.00004 -0.00005 -0.00008 0.00038 0.00031 0.00001 -0.00044 -0.00024 0.00034 0.00032 0.00007 -0.00017 -0.00027 -0.00041 -0.00008 -0.00002 0.00017 -0.00046 -0.00061 -0.00016 -0.00010 -0.00018 -0.00007 -0.00006 -0.00003 -0.00009 0.00058 0.00007 0.00008 -0.00016 -0.00047 0.00025 -0.00015 -0.00005 -0.00004 -0.00075 -0.00044 -0.00009 -0.00115 -0.00094 -0.00086 0.00063 0.00083 0.00092 -0.00119 -0.00145 -0.00155 0.00055 0.00028 0.00019 0.00080 0.00094 0.00045 -0.00012 -0.00018 0.00003 -0.00008 -0.00014 0.00007 0.00033 0.00028 0.00049 -0.00000 -0.00048 -0.00043 0.00063 0.00016 0.00020 0.00047 -0.00000 0.00005 -0.00063 -0.00090 -0.00144 -0.00094 -0.00121 -0.00125 -0.00108 -0.00078 -0.00097 0.00043 -0.00020 0.00055 0.00055 -0.00008 0.00068 0.00053 -0.00010 0.00066 0.00038 0.00083 0.00010 0.00056 0.00016 0.00061 0.00023 0.00007 0.00038 0.00022 0.00040 0.00025 0.00064 0.00064 0.00046 0.00003 0.00017 0.00022 -0.00003 0.00008 -0.00009 -0.00008 0.00015 0.00004 0.00041 -0.00015 0.00005 -0.00091 -0.00052 -0.00039 -0.00115 -0.00103 -0.00122 -0.00008 0.00013 0.00007 0.00002 -0.00016 -0.00026 -0.00146 0.00037 -0.00155 0.00028 -0.00005 -0.00056 0.00004 -0.00048 -0.00044 -0.00002 -0.00041 0.00001 0.00152 -0.00014 -0.00021 -0.00002 0.00061 0.00107 0.00083 0.00100 0.00026 0.00057 0.00022 0.00084 -0.00017 0.00056 -0.00098 -0.00032 0.00052 -0.00008 0.00097 0.00155 -0.00066 -0.00100 0.00024 0.00040 0.00059 0.00094 0.00156 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00027 0.00011 -0.00005 0.00002 0.00002 -0.00019 -0.00009 -0.00005 0.00000 -0.00019 0.00002 0.00000 -0.00011 -0.00002 -0.00004 -0.00010 0.00018 0.00004 0.00001 0.00003 -0.00003 -0.00004 -0.00002 0.00021 0.00014 0.00002 0.00001 0.00011 -0.00019 -0.00000 0.00013 -0.00018 0.00001 0.00001 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-0.00002 0.00006 -0.00006 0.00013 0.00021 0.00009 -0.00007 -0.00014 -0.00006 0.00013 0.00009 0.00004 0.00010 0.00006 0.00001 0.00007 0.00002 -0.00003 0.00005 0.00008 0.00005 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00006 -0.00030 -0.00029 -0.00018 0.00014 0.00021 0.00015 0.00001 -0.00008 -0.00002 0.00010 -0.00002 -0.00002 0.00005 -0.00007 -0.00007 0.00002 -0.00009 -0.00009 -0.00080 0.00010 -0.00077 0.00013 -0.00068 0.00022 -0.00002 -0.00001 -0.00012 -0.00012 -0.00005 -0.00004 0.00012 0.00011 0.00019 -0.00012 -0.00010 -0.00014 0.00010 0.00008 0.00007 0.00011 0.00000 0.00005 0.00004 0.00008 0.00005 0.00000 -0.00003 -0.00004 -0.00028 -0.00031 -0.00025 -0.00001 0.00002 -0.00004 -0.00014 -0.00006 -0.00010 -0.00022 0.00005 -0.00005 0.00022 0.00014 0.00037 0.00015 0.00038 -0.00008 -0.00009 -0.00008 -0.00009 0.00018 -0.00009 0.00018 0.00010 0.00008 0.00012 0.00001 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00009 0.00006 -0.00013 -0.00003 -0.00000 -0.00007 0.00016 0.00002 -0.00013 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0.00045 -0.00007 0.00011 -0.00090 -0.00055 -0.00043 -0.00144 -0.00134 -0.00147 -0.00009 0.00015 0.00003 -0.00012 -0.00022 -0.00036 -0.00167 0.00042 -0.00159 0.00050 0.00009 -0.00019 0.00020 -0.00009 -0.00053 -0.00011 -0.00049 -0.00007 0.00169 -0.00023 -0.00003 0.00007 0.00069 0.00119 0.00084 0.00104 0.00025 0.00059 0.00026 0.00084 -0.00008 0.00062 -0.00111 -0.00035 0.00052 -0.00015 0.00113 0.00156 -0.00080 -0.00106 0.00026 0.00033 0.00055 0.00103 0.00167 3.21441 1.81719 1.85020 1.82031 1.82022 1.84539 1.86211 3.30507 3.36201 3.53315 1.85572 1.85007 3.24388 3.45278 3.39332 3.34020 3.36201 1.85764 3.57566 3.39666 1.85740 3.52221 3.58417 3.41567 1.86797 1.84105 1.87136 1.94370 1.97185 1.90955 2.86295 2.78152 1.81643 1.85395 2.96629 3.33999 1.82079 3.51894 3.45384 1.84601 1.85575 3.34740 1.82024 1.81955 1.84103 1.81690 1.85331 1.84499 1.82007 1.86966 3.67602 1.85177 1.84264 2.18910 2.22471 1.86794 1.84649 1.81933 2.17457 1.74639 1.96480 1.85983 2.72860 1.89029 1.81128 1.70340 2.09745 1.98009 1.92903 2.78216 2.13577 1.86566 2.06968 1.72093 1.52273 2.11611 2.84358 1.87944 2.11830 2.12137 1.81057 1.76655 1.71735 2.68411 1.72901 1.85530 2.06262 1.72036 2.24154 1.79981 1.86908 1.89488 1.90866 1.90732 2.23252 2.03480 2.75832 1.86884 1.82359 1.88352 2.05589 2.06475 1.74822 1.66218 1.81240 1.66403 2.00395 2.32849 1.85529 2.79808 2.76268 2.14779 2.24205 1.85625 2.05933 2.28291 1.87754 2.84914 1.85646 2.03301 1.83908 2.81253 2.85736 2.12553 1.87620 1.71649 1.87092 2.12236 1.69755 1.98103 2.02698 1.83999 2.83630 2.57664 2.93361 3.11250 3.22363 2.90126 3.04228 3.07021 2.99735 2.97103 2.90046 3.05698 3.21508 3.21728 3.22586 3.06861 3.15575 3.04015 3.06421 3.16996 3.07492 3.17273 0.42041 2.55077 -1.46906 -2.81058 -0.68021 1.58314 -1.28279 1.06158 -3.01626 1.72436 -2.21447 -0.00911 -1.37191 0.46098 2.59305 2.47321 -2.03132 0.26379 -1.91672 -0.13806 2.15705 0.13167 1.91033 -2.07774 -2.20364 2.03280 0.15747 2.23813 0.19138 -1.68395 0.31826 -1.72849 2.67937 -2.99834 1.01321 -0.88439 -2.98059 -0.94986 1.16535 2.83561 -1.20005 0.77890 -2.63876 1.42856 -0.36078 -0.54206 -2.75793 1.73592 1.87495 -0.34091 -2.13025 -2.08061 1.39806 2.08863 -0.71589 -0.22022 -3.02475 -1.74658 0.39869 2.57753 -1.56039 0.10067 2.24594 -1.36375 0.41236 2.42211 2.24785 0.01865 -1.58710 -2.30366 -0.10896 1.60832 -3.12978 -0.96458 0.78743 -2.94639 1.07095 -0.70297 -2.86367 -0.75150 1.06010 2.52664 0.44935 -1.39900 1.23928 -0.64827 -2.64441 -1.67724 2.32327 0.36238 1.86229 -0.73039 -2.43970 1.25080 1.23615 -0.77553 -0.77665 -2.78833 0.43368 -1.67271 2.46800 0.36160 -2.91344 -0.21586 -0.66112 1.22180 -2.44901 -0.95336 -3.02368 0.99551 0.18560 -1.60445 1.92921 0.45613 2.24324 -1.39608 -0.38488 -3.10028 0.01904 2.82616 -0.62636 1.54214 1.55141 -0.50130 -1.04999 2.86531 0.85187 1.39270 -0.81689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001747 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.161575e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 3 4 4 4 4 5 6 6 6 6 7 8 9 10 10 11 12 12 12 13 14 14 16 17 17 17 18 19 20 20 20 22 23 23 23 26 26 28 29 29 32 32 35 35 38 38 38 41 41 40 43 45 10 12 5 8 15 36 10 7 9 16 42 14 26 29 11 33 38 13 27 44 14 15 46 23 18 19 25 41 35 21 22 25 26 24 37 45 27 28 32 30 31 33 34 36 37 39 40 46 42 44 1.7011 0.9616 0.9791 0.9633 0.9632 0.9765 0.9854 1.7489 1.7792 1.8698 0.982 0.979 1.7167 1.8272 1.7956 1.7672 1.7795 0.983 1.8922 1.7976 0.9829 1.8636 1.8966 1.8075 0.9885 0.9742 0.9903 1.0286 1.0435 1.0105 1.5148 1.4717 0.9612 0.981 1.5696 1.7679 0.9635 1.8622 1.8277 0.9769 0.982 1.7717 0.9632 0.9629 0.9742 0.9615 0.9807 0.9763 0.9631 0.9894 1.945 0.9799 0.9751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 40 40 43 5 5 5 8 8 15 4 7 7 7 9 9 16 6 2 2 2 5 5 11 10 3 3 3 13 13 27 12 7 7 7 13 13 15 18 18 19 21 21 22 20 16 16 16 24 24 37 8 8 8 22 22 27 12 26 9 9 30 28 28 33 10 19 19 36 4 23 11 11 11 39 39 40 18 18 42 12 14 1 1 1 4 4 4 4 4 4 5 6 6 6 6 6 6 7 10 10 10 10 10 10 11 12 12 12 12 12 12 13 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 26 26 26 27 28 29 29 29 32 32 32 33 35 35 35 36 37 38 38 38 38 38 38 41 41 41 44 46 43 45 45 8 15 36 15 36 36 10 9 16 42 16 42 42 14 5 11 33 11 33 33 38 13 27 44 27 44 44 14 13 15 46 15 46 46 19 25 25 22 25 25 26 24 37 45 37 45 45 22 27 28 27 28 28 26 32 30 31 31 33 34 34 32 36 37 37 35 35 39 40 46 40 46 46 42 44 44 41 38 125.4167 127.4678 107.028 105.7949 104.2684 124.5983 100.0483 112.5609 106.5555 156.3016 108.3052 103.7716 97.5989 120.1684 113.4548 110.5336 159.3843 122.3732 106.8962 118.5725 98.6137 87.2398 121.2501 162.9431 107.6847 121.3494 121.5665 103.7291 101.2074 98.4107 153.795 99.0678 106.3142 118.1754 98.5664 128.427 103.1202 107.092 108.5694 109.3539 109.285 127.9517 116.5969 158.0273 107.0732 104.4841 107.9127 117.7664 118.2982 100.2061 95.2676 103.8293 95.3455 114.7892 133.4283 106.301 160.3377 158.2854 123.0702 128.4678 106.3545 117.9852 130.8185 107.5772 163.249 106.3691 116.466 105.36 161.1436 163.7388 121.7957 107.4838 98.3259 107.1936 121.6136 97.2756 113.5309 116.1383 105.4253 162.4964 147.6595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 6 4 6 17 17 17 1 6 1 4 6 4 6 17 17 17 1 6 8 9 15 16 18 19 25 40 42 45 8 9 15 16 18 19 25 40 42 26 29 14 23 41 35 20 38 41 23 26 29 14 23 41 35 20 38 41 13 3 1 2 1 6 2 4 2 3 13 3 1 2 1 6 2 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3404 184.7032 166.2429 174.2994 175.9252 171.7239 170.2316 166.1605 175.1322 184.1992 184.3401 184.848 175.7983 180.7955 174.2032 175.5519 181.6476 176.1948 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 40 40 40 43 43 43 43 43 43 45 45 45 8 15 36 5 5 5 8 8 8 36 36 36 5 5 5 15 15 15 36 36 36 5 8 15 4 4 4 9 16 42 7 7 7 9 9 9 42 42 42 7 7 16 16 42 42 7 7 9 9 16 16 6 6 6 2 5 33 2 5 11 10 10 10 3 27 44 3 13 44 3 13 27 12 12 12 7 13 15 18 18 19 19 18 18 25 25 19 19 25 25 21 25 20 20 20 16 24 45 8 22 28 8 22 27 26 26 28 34 19 37 19 36 11 39 40 18 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 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 22 22 22 23 23 23 26 26 26 26 26 26 28 28 32 32 35 35 35 35 38 38 38 41 23 23 23 23 23 23 38 38 38 38 38 38 5 5 5 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 36 36 36 10 10 10 7 7 7 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 41 41 41 41 41 41 14 14 14 11 11 11 33 33 33 38 38 38 13 13 13 27 27 27 44 44 44 14 14 14 46 46 46 20 20 20 20 35 35 35 35 41 41 41 41 22 22 26 26 26 37 37 37 27 27 27 28 28 28 32 32 33 33 36 36 37 37 46 46 46 44 16 24 37 16 24 37 11 39 46 11 39 46 10 10 10 7 13 46 7 13 46 7 13 46 22 27 28 22 27 28 22 27 28 35 35 35 2 11 33 14 14 14 24 37 45 24 37 45 24 37 45 30 31 30 31 30 31 18 44 18 44 18 44 13 15 46 38 38 38 32 32 32 39 40 46 14 14 14 26 26 26 41 41 41 7 15 46 38 38 38 21 22 21 22 36 37 36 37 42 44 42 44 26 26 8 27 28 35 35 35 12 12 12 32 32 32 33 34 10 10 4 4 23 23 14 14 14 12 24.1451 146.1912 -84.1264 -161.0714 -39.0252 90.6572 -73.429 60.9034 -172.7269 98.7596 -126.9081 -0.5383 -78.6461 26.3667 148.5484 141.7037 -116.3809 15.1103 -109.8213 -7.9059 123.5852 7.5212 109.4366 -119.0722 -126.2619 116.4936 9.0441 128.2018 10.9573 -96.4922 18.2117 -99.0328 153.5177 -171.7386 58.1209 -50.5791 -170.7297 -54.3651 66.833 162.5295 -68.709 44.684 -151.2198 81.8634 -20.7015 -31.0923 -158.0092 99.4259 107.3948 -19.522 -122.0869 -119.1861 80.0495 119.7078 -41.0566 -12.5882 -173.3526 -100.0837 22.8396 147.667 -89.4097 5.7474 128.6707 -78.1805 23.5835 138.7397 128.7974 1.0643 -90.9386 -131.9937 -6.2517 92.1515 -179.3246 -55.2752 45.1113 -168.8419 61.3648 -40.2836 -164.0243 -43.0266 60.7641 144.8479 25.8221 -80.0727 71.0108 -37.1515 -151.5156 -96.0919 133.1266 20.7835 106.7975 -41.8722 -139.693 71.6372 70.8209 -44.4236 -44.5098 -159.7543 24.8784 -95.8331 141.4338 20.7223 -167.025 -12.3548 -37.8779 69.9998 -140.3577 -54.6921 -173.2922 56.9791 10.6198 -91.962 110.5209 26.0857 128.5328 -80.0249 -21.9887 -177.613 1.0612 161.9359 -35.9525 88.2685 88.9348 -28.6611 -60.1752 164.1508 48.7774 79.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0479290248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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4.190157 4.705745 4.197093 6.053634 5.300280 3.616009 3.340230 2.331241 5.597621 5.468159 4.718774 7.036701 7.990950 6.869653 1.827748 2.436958 6.147033 6.280687 6.273940 6.561546 5.660364 6.503516 5.898753 6.774934 6.119037 7.638117 3.539717 3.316692 2.830989 3.339109 3.925273 2.424595 5.480989 4.788426 1.560360 5.712502 0.000000 3.388650 4.318470 4.014571 3.093027 3.177070 3.373804 2.413575 3.521214 3.877609 3.481084 2.833186 3.494179 2.530803 0.974248 1.537371 3.879930 5.776518 5.247792 5.346672 6.381992 7.276502 5.793705 4.282789 5.155382 5.986484 4.462358 4.094841 4.506299 5.204031 5.944782 5.637834 4.501241 4.054490 5.327045 4.882214 4.203893 4.664291 1.945042 2.583567 2.291170 4.633464 4.156815 4.313522 4.231443 3.525689 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:1.3436,3.06,1.666;-2.9862,3.4998,.815;-.5338,-1.3835,-3.4833;-1.2755,.4542,.8017;-1.7981,1.2774,.8554;2.7467,-.3263,-.477;2.0651,.2454,-.8931;-1.8549,-.2024,.3498;3.5527,-.2974,-1.0319;-2.5592,2.8661,.2286;-1.7432,3.2962,-.1112;-.5263,-1.2644,-2.5275;-.1812,-.3631,-2.3416;.4508,.9404,-1.2606;-.1146,.7626,-.4695;2.7993,.2188,1.15;.0077,-3.0696,1.5406;.4746,-2.9436,.6328;.1221,-2.178,2.0707;-2.4974,-3.2759,.996;-3.0901,-4.0326,1.0047;-2.7954,-2.6389,.312;2.5894,.5771,2.049;3.3957,.5167,2.573;-.9751,-3.2377,1.3764;-2.7182,-1.2512,-.7806;-2.0963,-1.3518,-1.5272;-3.3713,-.5714,-1.0556;5.0058,-.3774,-2.056;5.3366,-1.1985,-2.4357;5.7191,.2645,-2.1348;-4.0375,1.0407,-1.3658;-3.6449,1.7964,-.8927;-4.9052,1.3127,-1.6782;.2373,-.8369,2.6658;-.3668,-.2558,2.1567;1.1138,-.4103,2.6108;-.0348,3.6259,-.563;.23,4.4546,-.9761;.5146,3.517,.2526;1.1593,-2.6086,-.6763;1.8395,-1.908,-.5939;1.3868,3.574,2.4776;.5776,-2.3209,-1.404;1.817,2.2195,1.8334;.3798,1.9058,-1.3707; 0.2810414 0.2384221 0.1890227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.43D-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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 9.65262887e-01 1.69117851e+00 -1.05707012e+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 0.001632094 0.002103780 0.001321923 -0.002364101 0.001700354 -0.001983510 0.002205620 0.001634886 0.002191658 -0.000393955 -0.002396201 -0.000188609 -0.000887619 0.001719643 -0.000713286 0.001296803 -0.000802125 -0.000825427 -0.000054686 0.001993745 0.000664719 0.000728153 0.000808802 -0.001036226 -0.000170980 0.000040266 0.000928985 0.004802648 -0.001267754 -0.000309984 -0.001819886 0.000183804 0.001839241 0.000763218 -0.002862316 -0.003546373 -0.002576671 0.000799038 0.001922851 0.001806989 -0.001422209 0.000632391 -0.000717702 0.000501747 -0.001322841 0.000699512 -0.001040169 0.001631147 0.000931089 -0.001161908 -0.001421656 -0.000246162 -0.000418017 -0.002098259 0.001884994 -0.000207238 0.000237994 -0.001038111 -0.001428582 -0.000049489 0.002972811 0.000157721 -0.002174432 0.000010257 0.003160395 0.000825690 0.000073726 0.002392618 -0.002875010 -0.001821349 -0.002950718 0.000696490 -0.001026834 -0.001519940 0.001176974 0.000094081 -0.001937440 -0.001247789 0.001436730 0.000364994 0.002037882 0.000723604 0.000196930 0.000166620 -0.000073548 0.001551958 -0.003314646 0.003408248 -0.001615917 0.001839145 -0.003217868 -0.000698044 0.002640290 0.001903912 -0.002602093 0.000897949 -0.004687384 -0.000119394 0.000153805 0.000724584 0.003687691 -0.001780920 -0.000588210 -0.001161846 -0.001381477 -0.000739417 0.002142704 0.000514665 -0.002065052 -0.000455217 0.001287216 0.003592977 -0.000396761 -0.000939436 -0.001721733 0.001914124 0.002154509 -0.001077541 -0.000448098 0.000598789 0.000874324 -0.001220722 -0.000021329 -0.001653142 -0.000187189 0.001768185 -0.003615832 -0.000624489 -0.002423128 0.000953714 0.003114956 0.001035286 0.001093638 -0.003091633 -0.000141938 -0.002055946 0.001865864 0.000631362 0.004802648 0.001731007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55699958711 -1147.55700047103 -0.000000883927 -1147.55700046734 0.000000003697 -1147.55700048569 -0.000000018348 -1147.55700048599 -0.000000000300 -1147.55700048599 -0.000000000002 -1147.55700049 6 1.143864278269e+03 -5.595493091847e+03 1.854861012049e+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) PT23509.600S Tue Nov 5 10:17:11 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 -0.669892 0.312050 0.327039 -0.769253 0.392933 -0.872832 0.397659 0.380508 0.516892 -0.714177 0.395451 -0.703698 0.352961 -0.768983 0.406967 0.407634 -0.660979 0.479550 0.463833 -0.671615 0.311104 0.385721 -0.736274 0.303458 0.465978 -0.765960 0.377516 0.429169 -0.606337 0.297142 0.302934 -0.650012 0.373725 0.301632 -0.625280 0.329302 0.373906 -0.774022 0.314363 0.454885 -0.626902 0.345934 0.285510 0.338485 0.398321 0.393653 1.00000 -19.27185 -19.25829 -19.25464 -19.25435 -19.25366 -19.25087 -19.24200 -19.23995 -19.23894 -19.23833 -19.23797 -19.23365 -19.23231 -19.23076 -19.22717 -1.17949 -1.15280 -1.14879 -1.14626 -1.14335 -1.13936 -1.13439 -1.13261 -1.12811 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0.19559 0.20659 0.20883 0.21628 0.22264 0.22720 0.23765 0.24258 0.24876 0.25360 0.25536 0.26418 0.27654 0.28412 0.29739 0.32133 0.32659 0.33037 0.33775 0.34712 0.36692 0.37825 0.38080 0.38578 0.39819 0.40112 0.40574 0.41393 0.42033 0.42647 0.43009 0.44301 0.44845 0.45304 0.45876 0.46831 0.47069 0.48048 0.48191 0.49245 0.49972 0.50395 0.50444 0.50869 0.51592 0.52395 0.52869 0.54924 0.55434 0.55791 0.57283 0.57598 0.58594 0.59010 0.61277 0.62357 0.79840 0.80130 0.82440 0.83335 0.84259 0.85281 0.85857 0.86666 0.87598 0.88047 0.88339 0.88669 0.89093 0.89829 0.90613 0.91137 0.91635 0.91829 0.92751 0.92771 0.93641 0.93988 0.94668 0.94884 0.95385 0.96206 0.96563 0.96716 0.97321 0.97550 0.98207 0.98787 0.99272 0.99706 0.99926 1.00510 1.01665 1.02337 1.03030 1.04985 1.05138 1.06842 1.08370 1.09267 1.10541 1.12497 1.13372 1.13760 1.14522 1.15167 1.15646 1.16844 1.18190 1.18294 1.18751 1.19857 1.20998 1.21788 1.22308 1.22825 1.24125 1.24478 1.25081 1.26082 1.26683 1.27207 1.28461 1.28955 1.29453 1.29738 1.30920 1.32540 1.32904 1.33482 1.33728 1.34683 1.35377 1.36080 1.37604 1.38151 1.38954 1.39729 1.41185 1.41461 1.41807 1.42622 1.43369 1.44334 1.45580 1.46312 1.46989 1.47773 1.48801 1.49837 1.50596 1.50973 1.51841 1.53053 1.54055 1.54747 1.55106 1.57164 1.57904 1.58100 1.58920 1.59996 1.61321 1.61946 1.63523 1.65579 1.66719 1.66891 1.68051 1.70484 1.70745 1.72219 1.72581 1.74619 1.75825 1.80129 1.81857 1.85763 1.90806 1.91174 1.91377 1.92130 1.93092 1.93371 1.93746 1.96877 2.07014 2.09347 2.10874 2.12146 2.12685 2.13517 2.14960 2.16038 2.16696 2.17087 2.18315 2.19931 2.21645 2.22424 2.22906 2.23655 2.25138 2.25960 2.27201 2.28510 2.29429 2.31706 2.32081 2.34314 2.35658 2.37685 2.38294 2.39740 2.41533 2.42090 2.44482 2.45659 2.51070 2.51878 2.54433 2.55613 2.56191 2.57370 2.58621 2.58838 2.60453 2.63653 2.64444 2.65416 2.66404 2.67863 2.68293 2.69258 2.72207 2.73827 2.75034 2.77146 2.78726 2.80629 2.94763 2.95516 2.95995 2.96401 2.97334 2.97860 2.98117 2.98583 3.00138 3.00820 3.00994 3.01320 3.01983 3.02738 3.03218 3.03459 3.03781 3.03979 3.04600 3.05334 3.05813 3.06942 3.07460 3.09404 3.09688 3.10372 3.11263 3.13054 3.16839 3.18148 3.18784 3.19033 3.19518 3.20128 3.20473 3.20639 3.21096 3.22038 3.22928 3.23630 3.23818 3.24985 3.25135 3.27122 3.51181 3.56880 3.57796 3.58990 3.59677 3.60000 3.61569 3.62035 3.62408 3.63393 3.63467 3.65085 3.65882 3.66239 3.68473 3.72662 3.74722 3.78024 3.78433 3.78901 3.79369 3.80050 3.80229 3.80685 3.81066 3.82140 3.83168 3.85464 3.86140 3.87795 3.88854 4.81254 4.84864 4.85239 4.85640 4.88609 4.89942 4.90228 4.91206 4.92007 4.93000 4.96430 5.00281 5.01107 5.02506 5.03332 5.23478 5.24349 5.26462 5.28257 5.29011 5.30068 5.32834 5.33362 5.34768 5.35293 5.35930 5.39753 5.42013 5.44017 5.49748 5.52227 5.53891 5.54593 5.55170 5.55593 5.56216 5.57078 5.57503 5.59407 5.60161 5.61504 5.62774 5.63516 5.66781 5.69881 49.74034 49.75959 49.76441 49.77776 49.78377 49.78742 49.79627 49.80194 49.81053 49.82260 49.82828 49.83330 49.84806 49.85990 49.87191 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 -0.700815 0.312626 0.327771 -0.742014 0.385903 -0.855275 0.381592 0.358005 0.525146 -0.708687 0.389723 -0.698788 0.348300 -0.757735 0.398769 0.394118 -0.627587 0.469802 0.463545 -0.694309 0.330719 0.383201 -0.722869 0.305343 0.463436 -0.737524 0.372200 0.418713 -0.623507 0.299393 0.307303 -0.695175 0.383438 0.323675 -0.639929 0.340594 0.372160 -0.751887 0.317647 0.436582 -0.636464 0.339979 0.307445 0.347530 0.400305 0.387605 1.00000 1.00253370e+00 1.94589006e+00 -1.23586611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5482 4.9460 -3.1413 6.3893 -21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797 28.3543 -3.8435 -24.5108 0.7452 -3.7752 9.3797 148.4055 110.9395 -52.3457 -71.1669 12.1008 -81.7439 56.9681 18.9510 15.4531 22.0159 -1090.0272 -1818.1605 -1237.4263 -186.0525 -368.4297 160.2592 5.2457 43.4461 188.1509 -641.7007 -415.9864 -538.5664 43.8190 -72.8260 2.7624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5570005 5.095E-9 1.657E-5 0.4410425,-2.6327037,2.1916612,0.5413507,-6.6136316,-19.9785285 C01 [X(H31O15)] -1.2682293 1.0275066 1.9117405 -0.000008236 0.000031770 -0.000001506 0.000008900 -0.000001040 -0.000003678 0.000001339 -0.000006106 0.000000247 -0.000000968 0.000017154 -0.000019256 0.000008324 -0.000006996 0.000024648 0.000013933 0.000022986 0.000001951 -0.000018230 -0.000013004 -0.000018937 -0.000016611 -0.000014456 0.000006902 -0.000006869 -0.000026673 0.000021698 -0.000023455 -0.000014127 -0.000027422 0.000011108 0.000013404 0.000025515 -0.000021014 0.000000311 0.000023427 0.000026964 0.000000629 -0.000008295 -0.000021711 0.000015998 -0.000006389 0.000000601 -0.000015303 -0.000025980 0.000016239 0.000018784 0.000013912 -0.000023632 0.000028487 0.000012668 -0.000020055 -0.000019979 -0.000042571 0.000058573 -0.000021557 0.000001324 0.000006637 -0.000008069 -0.000023663 0.000008829 0.000008135 -0.000000238 -0.000022112 0.000023515 0.000023947 -0.000000491 -0.000032137 0.000006252 -0.000005404 0.000013113 -0.000004061 -0.000013458 -0.000013476 0.000018962 0.000031329 -0.000023554 0.000002782 0.000001569 0.000015790 -0.000004885 -0.000016009 0.000010892 -0.000010414 0.000009290 0.000009084 -0.000009026 -0.000000895 -0.000002020 -0.000004648 -0.000005661 0.000002048 -0.000008458 0.000028657 -0.000027158 0.000002033 -0.000015612 0.000019929 0.000006136 -0.000010064 0.000009226 0.000000221 -0.000002093 -0.000004751 -0.000002305 -0.000017615 0.000000682 0.000023082 -0.000005997 0.000017932 -0.000020254 0.000003210 -0.000001559 -0.000017036 0.000005573 -0.000002731 0.000000338 0.000001385 -0.000009008 -0.000008014 0.000033128 0.000018626 0.000036161 -0.000017161 -0.000006530 -0.000003416 -0.000002638 -0.000011273 0.000000586 -0.000006714 0.000004220 -0.000014714 0.000017665 -0.000023757 0.000000650 0.000009450 0.000002550 0.000031725 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:-3.7208,-.0855,.3307;-2.427,3.464,-1.9915;3.0133,1.4067,1.8174;-.4091,.6847,-1.3535;-.9622,1.45,-1.6026;-.2793,-1.7468,2.181;-.3477,-.7702,2.1042;.5186,.9462,-1.5586;-.2571,-1.9796,3.1317;-1.7377,3.1395,-1.402;-2.1542,3.0068,-.5215;2.4392,.9732,1.1768;1.5094,1.1371,1.4502;-.276,.867,1.3702;-.3618,.7377,.394;-1.5487,-2.3254,1.1805;1.7494,-2.458,-1.6239;1.9636,-2.2312,-.6437;.7225,-2.324,-1.7523;2.9019,-.6273,-3.0149;3.6869,-.649,-3.5692;2.8035,.2685,-2.6273;-2.2288,-2.4556,.4727;-2.6688,-3.2934,.6538;2.2485,-1.8126,-2.22;2.1855,1.5333,-1.5578;2.4615,1.4513,-.6243;1.9502,2.4769,-1.6939;-.0969,-2.4586,4.838;.6708,-2.9274,5.1824;-.7873,-2.543,5.5038;.9714,3.9529,-1.6443;.0051,3.8581,-1.5653;1.1503,4.837,-1.9771;-.7056,-1.9802,-1.8437;-.7577,-1.0018,-1.8004;-1.2778,-2.3019,-1.1209;-2.6866,2.2854,1.0365;-3.2368,2.7722,1.6594;-3.1584,1.4412,.8273;2.1434,-1.8285,.8055;1.3344,-1.9424,1.3465;-4.5574,-.254,-.1126;2.4342,-.9113,.9635;-3.2492,-.9415,.3881;-.993,1.4943,1.574; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF87 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:-3.7208,-.0855,.3307;-2.427,3.464,-1.9915;3.0133,1.4067,1.8174;-.4091,.6847,-1.3535;-.9622,1.45,-1.6026;-.2793,-1.7468,2.181;-.3477,-.7702,2.1042;.5186,.9462,-1.5586;-.2571,-1.9796,3.1317;-1.7377,3.1395,-1.402;-2.1542,3.0068,-.5215;2.4392,.9732,1.1768;1.5094,1.1371,1.4502;-.276,.867,1.3702;-.3618,.7377,.394;-1.5487,-2.3254,1.1805;1.7494,-2.458,-1.6239;1.9636,-2.2312,-.6437;.7225,-2.324,-1.7523;2.9019,-.6273,-3.0149;3.6869,-.649,-3.5692;2.8035,.2685,-2.6273;-2.2288,-2.4556,.4727;-2.6688,-3.2934,.6538;2.2485,-1.8126,-2.22;2.1855,1.5333,-1.5578;2.4615,1.4513,-.6243;1.9502,2.4769,-1.6939;-.0969,-2.4586,4.838;.6708,-2.9274,5.1824;-.7873,-2.543,5.5038;.9714,3.9529,-1.6443;.0051,3.8581,-1.5653;1.1503,4.837,-1.9771;-.7056,-1.9802,-1.8437;-.7577,-1.0018,-1.8004;-1.2778,-2.3019,-1.1209;-2.6866,2.2854,1.0365;-3.2368,2.7722,1.6594;-3.1584,1.4412,.8273;2.1434,-1.8285,.8055;1.3344,-1.9424,1.3465;-4.5574,-.254,-.1126;2.4342,-.9113,.9635;-3.2492,-.9415,.3881;-.993,1.4943,1.574; Optimization 14H2OH3O CONF87 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/CONF87/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 R53 1 1 1 2 3 4 4 4 4 5 6 6 6 6 7 8 9 10 10 11 12 12 12 13 14 14 16 17 17 17 18 19 20 20 20 22 23 23 23 26 26 28 29 29 32 32 35 35 38 38 38 41 41 40 43 45 10 12 5 8 15 36 10 7 9 16 42 14 26 29 11 33 38 13 27 44 14 15 46 23 18 19 25 41 35 21 22 25 26 24 37 45 27 28 32 30 31 33 34 36 37 39 40 46 42 44 1.7011 0.9616 0.9791 0.9633 0.9632 0.9765 0.9854 1.7489 1.7792 1.8698 0.982 0.979 1.7167 1.8272 1.7956 1.7672 1.7795 0.983 1.8922 1.7976 0.9829 1.8636 1.8966 1.8075 0.9885 0.9742 0.9903 1.0286 1.0435 1.0105 1.5148 1.4717 0.9612 0.981 1.5696 1.7679 0.9635 1.8622 1.8277 0.9769 0.982 1.7717 0.9632 0.9629 0.9742 0.9615 0.9807 0.9763 0.9631 0.9894 1.945 0.9799 0.9751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 40 40 43 5 5 5 8 8 15 4 7 7 7 9 9 16 6 2 2 2 5 5 11 10 3 3 3 13 13 27 12 7 7 7 13 13 15 18 18 19 21 21 22 20 16 16 16 24 24 37 8 8 8 22 22 27 12 26 9 9 30 28 28 33 10 19 19 36 4 23 11 11 11 39 39 40 18 18 42 12 14 1 1 1 4 4 4 4 4 4 5 6 6 6 6 6 6 7 10 10 10 10 10 10 11 12 12 12 12 12 12 13 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 26 26 26 27 28 29 29 29 32 32 32 33 35 35 35 36 37 38 38 38 38 38 38 41 41 41 44 46 43 45 45 8 15 36 15 36 36 10 9 16 42 16 42 42 14 5 11 33 11 33 33 38 13 27 44 27 44 44 14 13 15 46 15 46 46 19 25 25 22 25 25 26 24 37 45 37 45 45 22 27 28 27 28 28 26 32 30 31 31 33 34 34 32 36 37 37 35 35 39 40 46 40 46 46 42 44 44 41 38 125.4167 127.4678 107.028 105.7949 104.2684 124.5983 100.0483 112.5609 106.5555 156.3016 108.3052 103.7716 97.5989 120.1684 113.4548 110.5336 159.3843 122.3732 106.8962 118.5725 98.6137 87.2398 121.2501 162.9431 107.6847 121.3494 121.5665 103.7291 101.2074 98.4107 153.795 99.0678 106.3142 118.1754 98.5664 128.427 103.1202 107.092 108.5694 109.3539 109.285 127.9517 116.5969 158.0273 107.0732 104.4841 107.9127 117.7664 118.2982 100.2061 95.2676 103.8293 95.3455 114.7892 133.4283 106.301 160.3377 158.2854 123.0702 128.4678 106.3545 117.9852 130.8185 107.5772 163.249 106.3691 116.466 105.36 161.1436 163.7388 121.7957 107.4838 98.3259 107.1936 121.6136 97.2756 113.5309 116.1383 105.4253 162.4964 147.6595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 6 4 6 17 17 17 1 6 1 4 6 4 6 17 17 17 1 6 1 8 9 15 16 18 19 25 40 42 45 8 9 15 16 18 19 25 40 42 45 26 29 14 23 41 35 20 38 41 23 26 29 14 23 41 35 20 38 41 23 13 3 1 2 1 6 2 4 2 3 13 3 1 2 1 6 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3404 184.7032 166.2429 174.2994 175.9252 171.7239 170.2316 166.1605 175.1322 184.1992 184.3401 184.848 175.7983 180.7955 174.2032 175.5519 181.6476 176.1948 181.7715 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 40 40 40 43 43 43 43 43 43 45 45 45 8 15 36 5 5 5 8 8 8 36 36 36 5 5 5 15 15 15 36 36 36 5 8 15 4 4 4 9 16 42 7 7 7 9 9 9 42 42 42 7 7 16 16 42 42 7 7 9 9 16 16 6 6 6 2 5 33 2 5 11 10 10 10 3 27 44 3 13 44 3 13 27 12 12 12 7 13 15 18 18 19 19 18 18 25 25 19 19 25 25 21 25 20 20 20 16 24 45 8 22 28 8 22 27 26 26 28 34 19 37 19 36 11 39 40 18 42 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 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 22 22 22 23 23 23 26 26 26 26 26 26 28 28 32 32 35 35 35 35 38 38 38 41 41 23 23 23 23 23 23 38 38 38 38 38 38 5 5 5 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 36 36 36 10 10 10 7 7 7 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 41 41 41 41 41 41 14 14 14 11 11 11 33 33 33 38 38 38 13 13 13 27 27 27 44 44 44 14 14 14 46 46 46 20 20 20 20 35 35 35 35 41 41 41 41 22 22 26 26 26 37 37 37 27 27 27 28 28 28 32 32 33 33 36 36 37 37 46 46 46 44 44 16 24 37 16 24 37 11 39 46 11 39 46 10 10 10 7 13 46 7 13 46 7 13 46 22 27 28 22 27 28 22 27 28 35 35 35 2 11 33 14 14 14 24 37 45 24 37 45 24 37 45 30 31 30 31 30 31 18 44 18 44 18 44 13 15 46 38 38 38 32 32 32 39 40 46 14 14 14 26 26 26 41 41 41 7 15 46 38 38 38 21 22 21 22 36 37 36 37 42 44 42 44 26 26 8 27 28 35 35 35 12 12 12 32 32 32 33 34 10 10 4 4 23 23 14 14 14 12 12 24.1451 146.1912 -84.1264 -161.0714 -39.0252 90.6572 -73.429 60.9034 -172.7269 98.7596 -126.9081 -0.5383 -78.6461 26.3667 148.5484 141.7037 -116.3809 15.1103 -109.8213 -7.9059 123.5852 7.5212 109.4366 -119.0722 -126.2619 116.4936 9.0441 128.2018 10.9573 -96.4922 18.2117 -99.0328 153.5177 -171.7386 58.1209 -50.5791 -170.7297 -54.3651 66.833 162.5295 -68.709 44.684 -151.2198 81.8634 -20.7015 -31.0923 -158.0092 99.4259 107.3948 -19.522 -122.0869 -119.1861 80.0495 119.7078 -41.0566 -12.5882 -173.3526 -100.0837 22.8396 147.667 -89.4097 5.7474 128.6707 -78.1805 23.5835 138.7397 128.7974 1.0643 -90.9386 -131.9937 -6.2517 92.1515 -179.3246 -55.2752 45.1113 -168.8419 61.3648 -40.2836 -164.0243 -43.0266 60.7641 144.8479 25.8221 -80.0727 71.0108 -37.1515 -151.5156 -96.0919 133.1266 20.7835 106.7975 -41.8722 -139.693 71.6372 70.8209 -44.4236 -44.5098 -159.7543 24.8784 -95.8331 141.4338 20.7223 -167.025 -12.3548 -37.8779 69.9998 -140.3577 -54.6921 -173.2922 56.9791 10.6198 -91.962 110.5209 26.0857 128.5328 -80.0249 -21.9887 -177.613 1.0612 161.9359 -35.9525 88.2685 88.9348 -28.6611 -60.1752 164.1508 48.7774 79.7371 -46.9 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00023 0.00024 0.00031 0.00036 0.00038 0.00045 0.00046 0.00049 0.00060 0.00063 0.00068 0.00091 0.00092 0.00096 0.00104 0.00135 0.00152 0.00171 0.00249 0.00312 0.00345 0.00364 0.00394 0.00405 0.00428 0.00492 0.00525 0.00545 0.00556 0.00581 0.00597 0.00626 0.00669 0.00708 0.00722 0.00764 0.00809 0.00841 0.00901 0.00906 0.00934 0.00958 0.00973 0.00998 0.01012 0.01045 0.01106 0.01153 0.01196 0.01217 0.01257 0.01267 0.01326 0.01368 0.01399 0.01409 0.01435 0.01443 0.01498 0.01514 0.01554 0.01629 0.01633 0.01694 0.01724 0.01760 0.01817 0.01859 0.01890 0.01915 0.01950 0.01968 0.02133 0.02233 0.02277 0.02337 0.02390 0.02455 0.02590 0.02725 0.02865 0.03061 0.03116 0.03459 0.03533 0.03765 0.04019 0.04306 0.05070 0.05333 0.05410 0.05724 0.05934 0.06063 0.06077 0.06146 0.08236 0.08714 0.08945 0.10215 0.28206 0.30460 0.31967 0.33766 0.35460 0.38409 0.39173 0.40338 0.41555 0.42069 0.43193 0.43683 0.44273 0.44737 0.45485 0.46095 0.46267 0.46949 0.47760 0.48071 0.48121 0.48743 0.53479 0.53487 0.53592 0.53628 0.53647 0.54044 0.54193 0.54260 0.54394 Angle between quadratic step and forces= 72.75 degrees. 1 2 3 0.00159477 0.00000234 0.00000000 0.00000379 0.00000087 0.00000087 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 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.21461 1.81719 1.85020 1.82031 1.82022 1.84537 1.86218 3.30498 3.36228 3.53341 1.85574 1.85003 3.24412 3.45285 3.39320 3.33961 3.36274 1.85762 3.57572 3.39689 1.85741 3.52172 3.58401 3.41561 1.86800 1.84106 1.87134 1.94376 1.97200 1.90956 2.86262 2.78120 1.81643 1.85390 2.96614 3.34076 1.82080 3.51899 3.45394 1.84605 1.85570 3.34800 1.82024 1.81955 1.84103 1.81689 1.85330 1.84502 1.82008 1.86964 3.67560 1.85175 1.84265 2.18894 2.22473 1.86799 1.84647 1.81983 2.17465 1.74617 1.96456 1.85975 2.72798 1.89028 1.81116 1.70342 2.09733 1.98016 1.92917 2.78178 2.13582 1.86569 2.06948 1.72113 1.52262 2.11621 2.84389 1.87945 2.11795 2.12174 1.81041 1.76640 1.71759 2.68423 1.72906 1.85553 2.06255 1.72031 2.24147 1.79979 1.86911 1.89489 1.90859 1.90738 2.23318 2.03500 2.75810 1.86878 1.82359 1.88343 2.05541 2.06469 1.74893 1.66273 1.81216 1.66409 2.00345 2.32876 1.85530 2.79842 2.76260 2.14798 2.24219 1.85624 2.05923 2.28321 1.87758 2.84923 1.85649 2.03271 1.83888 2.81249 2.85778 2.12574 1.87595 1.71611 1.87088 2.12256 1.69778 1.98149 2.02700 1.84002 2.83610 2.57715 2.93400 3.11263 3.22368 2.90149 3.04210 3.07047 2.99715 2.97110 2.90005 3.05663 3.21488 3.21734 3.22621 3.06826 3.15548 3.04042 3.06396 3.17035 3.07518 3.17251 0.42141 2.55152 -1.46828 -2.81123 -0.68112 1.58227 -1.28158 1.06296 -3.01465 1.72368 -2.21496 -0.00940 -1.37263 0.46019 2.59266 2.47320 -2.03123 0.26372 -1.91674 -0.13798 2.15697 0.13127 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5.150289 3.322809 5.911535 6.409641 6.745019 4.397218 4.766227 5.142296 4.488928 5.123021 1.010496 1.655626 1.676003 1.569612 2.289834 2.192017 5.264064 5.884874 0.000000 6.408682 5.019000 3.477589 2.737442 3.149085 5.550917 5.013276 1.767244 6.348033 4.242185 4.698699 2.802883 3.108381 3.882788 3.306190 6.027576 4.015594 3.880238 4.129928 2.702679 3.325929 1.767856 6.286475 7.193911 3.411361 0.000000 6.441613 5.460474 2.503727 3.059320 3.560664 5.060567 4.502326 2.214224 5.767919 4.592188 4.871756 1.863615 2.304044 3.437017 3.084920 5.796728 4.097448 3.716092 4.306859 3.198370 3.819012 2.351132 6.202083 7.103926 3.639331 0.976888 0.000000 6.544069 4.496928 3.821608 2.982263 3.089448 6.150171 5.499875 2.100194 6.929495 3.758345 4.301273 3.277313 3.445913 4.115339 3.567772 6.600456 4.939510 4.823839 4.955687 3.505299 4.037806 2.544892 6.818153 7.755207 4.331951 0.981994 1.567527 0.000000 6.251432 9.335330 5.808351 6.950712 7.583323 2.756689 3.222957 7.272406 1.779487 8.542149 7.926297 5.622598 5.194828 4.808030 5.480460 3.937288 6.720404 5.860543 6.642411 8.603129 9.395307 8.460447 4.858096 4.981874 7.465460 7.877208 7.188127 8.438865 0.000000 7.134618 10.095138 5.966090 7.545345 8.238019 3.362300 3.894462 7.776228 2.442333 9.271631 8.702258 5.864068 5.581471 5.461410 6.117868 4.615608 6.907181 6.008310 6.961169 8.801378 9.533019 8.703647 5.550910 5.638781 7.650346 8.223304 7.489845 8.838919 0.963230 0.000000 6.434725 9.744320 6.605559 7.588375 8.153217 3.454370 3.859214 7.984815 2.495079 8.993531 8.304913 6.441840 5.937139 5.382934 6.087193 4.395137 7.566038 6.742105 7.414744 9.478806 10.291946 9.322679 5.234264 5.255973 8.331041 8.678687 8.003911 9.192342 0.962867 1.541828 0.000000 6.498161 3.450897 4.757732 3.559639 3.163029 6.977353 6.172381 3.041794 7.714488 2.839000 3.453303 4.357902 4.218307 4.490651 4.033547 7.331242 6.457949 6.342592 6.282674 5.155891 5.679380 4.230511 7.469366 8.428607 5.933220 2.708472 3.085184 1.771683 9.179786 9.697063 9.817581 0.000000 5.747061 2.500347 5.147986 3.207281 2.595338 6.747627 5.916947 2.956881 7.497256 1.892189 2.544910 4.665483 4.331313 4.200337 3.702756 6.941845 6.552846 6.462598 6.226369 5.532838 6.155098 4.673824 7.000445 7.951000 6.133442 3.187361 3.565403 2.389110 8.995170 9.592611 9.569419 0.974232 0.000000 7.299580 3.831688 5.443946 4.479017 4.009253 7.917044 7.095126 3.963899 8.633995 3.398922 4.048179 5.151424 5.056161 5.385107 4.971174 8.279762 7.328102 7.238725 7.177228 5.831298 6.250182 4.901751 8.402447 9.360050 6.744075 3.487423 3.874555 2.508022 10.061134 10.572352 10.685604 0.961459 1.561816 0.000000 4.172456 5.711715 6.221334 2.725828 3.448251 4.053991 4.144645 3.184913 4.995574 5.241377 5.358769 5.266534 5.047117 4.315167 3.537284 3.158487 2.510714 2.937283 1.471749 4.026930 4.903453 4.240841 2.812770 3.437478 2.982743 4.559016 4.826239 5.190516 6.726400 7.222102 7.369458 6.168741 5.887989 7.066543 0.000000 3.763103 4.771376 5.754098 1.779244 2.468294 4.078647 3.932829 2.341397 5.052892 4.274330 4.433320 4.794252 4.503412 3.711773 2.828034 3.356072 2.904703 3.202308 1.985303 3.874048 4.796676 3.870405 3.073135 3.863499 3.141841 3.892036 4.214746 4.409715 6.828359 7.382969 7.465014 5.250058 4.925036 6.145178 0.980726 0.000000 3.603959 5.943414 6.387516 3.119105 3.795887 3.494006 3.689519 3.737461 4.385245 5.468096 5.413845 5.460962 5.119126 4.153511 3.517556 2.317489 3.072569 3.277010 2.097633 4.884748 5.777023 5.053004 1.862170 2.463296 3.725851 5.185890 5.321185 5.795248 6.076804 6.627269 6.647197 6.667462 6.307860 7.588957 0.976341 1.556383 0.000000 2.681130 3.259691 5.819865 3.668945 3.261309 4.833558 3.993328 4.336083 5.336869 2.752469 1.797555 5.292996 4.369974 2.816803 2.865869 4.751257 7.018208 6.696783 6.375370 7.491944 8.393113 6.901649 4.796246 5.591906 7.194024 5.570789 5.473288 5.384392 6.607808 7.458828 6.846671 4.832080 4.060553 5.505856 5.514964 4.751192 5.261419 0.000000 3.188374 3.803132 6.399425 4.629318 4.190731 5.425820 4.592664 5.271889 5.798723 3.428411 2.446072 5.973784 5.024326 3.532647 3.742482 5.391078 7.937017 7.575070 7.299726 8.431427 9.326274 7.818514 5.454683 6.174538 8.133789 6.425447 6.279335 6.183544 6.879175 7.756677 7.002133 5.478863 4.699732 6.060852 6.423651 5.688444 6.108542 0.963144 0.000000 1.701100 3.545783 6.250661 3.589822 3.275332 4.503884 3.797424 4.411136 5.042762 3.142014 2.297538 5.628002 4.718997 2.988779 2.916150 4.111338 6.730413 6.471873 5.991020 7.467842 8.399768 6.989559 4.021810 4.763039 7.007740 5.852725 5.804318 5.790214 6.377038 7.260483 6.585208 5.428902 4.644719 6.161216 4.985631 4.316974 4.619917 0.989372 1.571581 0.000000 6.136212 7.531420 3.499579 4.182480 5.117864 2.787161 3.002061 3.991003 3.346087 6.679665 6.603792 2.841693 3.100354 3.665829 3.609797 3.744213 2.540338 1.514834 2.967661 4.075973 4.786579 4.076400 4.429496 5.032553 3.027353 4.109579 3.592045 4.982040 4.655839 4.746963 5.583322 6.387453 6.521586 7.290976 3.893387 3.986313 3.954698 6.348762 7.130354 6.229032 0.000000 5.480399 7.383652 3.775775 4.151050 5.047710 1.827170 2.185739 4.177176 2.391848 6.543502 6.336627 3.122538 3.086131 3.238260 3.311595 2.913095 3.043198 2.107180 3.181613 4.817482 5.600978 4.778806 3.704476 4.281421 3.684057 4.608619 4.083063 5.399327 3.808602 4.015607 4.705878 6.620446 6.625027 7.552468 3.786869 3.894116 3.611164 5.842774 6.574180 5.648260 0.979905 0.000000 0.961617 4.678952 7.987325 4.430498 4.248441 5.078485 4.785573 5.412676 5.656444 4.596631 4.071288 7.219491 6.417425 4.667540 4.340890 3.874910 6.849566 6.834766 5.903415 8.012710 8.948309 7.796121 3.257546 3.659500 7.293201 7.123847 7.241137 7.232336 7.018842 7.906853 7.141151 7.114201 6.311557 7.872219 4.562062 4.224339 3.995829 3.356844 3.747205 2.390484 6.944249 6.300147 0.000000 6.242319 7.176785 2.537212 4.000038 4.867872 3.089187 3.009941 3.671658 3.617285 6.277729 6.213645 1.896579 2.299508 3.266906 3.295567 4.231993 3.091279 2.132361 3.507347 4.015904 4.709951 3.797671 4.936517 5.640116 3.313876 3.520670 2.846758 4.333127 4.879703 4.997294 5.801208 5.709709 5.919718 6.583228 4.345304 4.223235 4.478530 6.037105 6.797928 6.068743 0.975089 1.555410 7.104352 0.000000 0.979081 5.074185 6.839250 3.707310 3.861720 3.561360 3.375327 4.642154 4.190157 4.705745 4.197093 6.053634 5.300280 3.616009 3.340230 2.331241 5.597621 5.468159 4.718774 7.036701 7.990950 6.869653 1.827748 2.436958 6.147033 6.280687 6.273940 6.561546 5.660364 6.503516 5.898753 6.774934 6.119037 7.638117 3.539717 3.316692 2.830989 3.339109 3.925273 2.424595 5.480989 4.788426 1.560360 5.712502 0.000000 3.388650 4.318470 4.014571 3.093027 3.177070 3.373804 2.413575 3.521214 3.877609 3.481084 2.833186 3.494179 2.530803 0.974248 1.537371 3.879930 5.776518 5.247792 5.346672 6.381992 7.276502 5.793705 4.282789 5.155382 5.986484 4.462358 4.094841 4.506299 5.204031 5.944782 5.637834 4.501241 4.054490 5.327045 4.882214 4.203893 4.664291 1.945042 2.583567 2.291170 4.633464 4.156815 4.313522 4.231443 3.525689 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:1.3436,3.06,1.666;-2.9862,3.4998,.815;-.5338,-1.3835,-3.4833;-1.2755,.4542,.8017;-1.7981,1.2774,.8554;2.7467,-.3263,-.477;2.0651,.2454,-.8931;-1.8549,-.2024,.3498;3.5527,-.2974,-1.0319;-2.5592,2.8661,.2286;-1.7432,3.2962,-.1112;-.5263,-1.2644,-2.5275;-.1812,-.3631,-2.3416;.4508,.9404,-1.2606;-.1146,.7626,-.4695;2.7993,.2188,1.15;.0077,-3.0696,1.5406;.4746,-2.9436,.6328;.1221,-2.178,2.0707;-2.4974,-3.2759,.996;-3.0901,-4.0326,1.0047;-2.7954,-2.6389,.312;2.5894,.5771,2.049;3.3957,.5167,2.573;-.9751,-3.2377,1.3764;-2.7182,-1.2512,-.7806;-2.0963,-1.3518,-1.5272;-3.3713,-.5714,-1.0556;5.0058,-.3774,-2.056;5.3366,-1.1985,-2.4357;5.7191,.2645,-2.1348;-4.0375,1.0407,-1.3658;-3.6449,1.7964,-.8927;-4.9052,1.3127,-1.6782;.2373,-.8369,2.6658;-.3668,-.2558,2.1567;1.1138,-.4103,2.6108;-.0348,3.6259,-.563;.23,4.4546,-.9761;.5146,3.517,.2526;1.1593,-2.6086,-.6763;1.8395,-1.908,-.5939;1.3868,3.574,2.4776;.5776,-2.3209,-1.404;1.817,2.2195,1.8334;.3798,1.9058,-1.3707; 0.2810414 0.2384221 0.1890227 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= 1.43D-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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55700048601 -1147.55700049 1 1.143864282794e+03 -5.595493115120e+03 1.854861030796e+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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.19D+01 1.23D+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= 2.28D+00 1.61D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.19D-02 9.06D-03. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.58D-05 4.94D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.18D-08 4.41D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.41D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.59D-14 2.19D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 4.21D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 771 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.379 1.408 132.897 1.605 1.278 122.615 153.507 1.332 154.493 1.183 1.603 148.780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17127.200S Tue Nov 5 10:53:51 2024 -19.27185 -19.25829 -19.25464 -19.25435 -19.25366 -19.25087 -19.24200 -19.23995 -19.23894 -19.23833 -19.23797 -19.23365 -19.23231 -19.23076 -19.22717 -1.17949 -1.15280 -1.14879 -1.14626 -1.14335 -1.13936 -1.13439 -1.13261 -1.12811 -1.12363 -1.12264 -1.12018 -1.11411 -1.11246 -1.10849 -0.68363 -0.67679 -0.67461 -0.67159 -0.66975 -0.66747 -0.66471 -0.66081 -0.65708 -0.65273 -0.65144 -0.65112 -0.64471 -0.64340 -0.64121 -0.63969 -0.56355 -0.55769 -0.55159 -0.54503 -0.53853 -0.53402 -0.52977 -0.51689 -0.51332 -0.50550 -0.50045 -0.49526 -0.49261 -0.48627 -0.47629 -0.45554 -0.45149 -0.45048 -0.44937 -0.44857 -0.44530 -0.44052 -0.43774 -0.43624 -0.43449 -0.43059 -0.42973 -0.42771 -0.42603 -0.11812 -0.09548 -0.08871 -0.08004 -0.07139 -0.05965 -0.04864 -0.04645 -0.03315 -0.02656 -0.02555 -0.01027 -0.00708 -0.00200 0.00547 0.01037 0.01356 0.01769 0.02272 0.02600 0.02982 0.03372 0.04342 0.04542 0.04697 0.04938 0.05686 0.05915 0.06335 0.06850 0.06948 0.07195 0.07663 0.07801 0.08292 0.09046 0.09401 0.09549 0.10013 0.10528 0.10854 0.11503 0.11716 0.11830 0.12128 0.12806 0.13229 0.13551 0.13935 0.14115 0.14501 0.14815 0.15337 0.15596 0.16005 0.16030 0.16367 0.16652 0.16665 0.17346 0.17598 0.17916 0.18365 0.18750 0.18967 0.19299 0.19559 0.20659 0.20883 0.21628 0.22264 0.22720 0.23765 0.24258 0.24876 0.25360 0.25536 0.26418 0.27654 0.28412 0.29739 0.32133 0.32659 0.33037 0.33775 0.34712 0.36692 0.37825 0.38080 0.38578 0.39819 0.40112 0.40574 0.41393 0.42033 0.42647 0.43009 0.44301 0.44845 0.45304 0.45876 0.46831 0.47069 0.48048 0.48191 0.49245 0.49972 0.50395 0.50444 0.50869 0.51592 0.52395 0.52869 0.54924 0.55434 0.55791 0.57283 0.57598 0.58594 0.59010 0.61277 0.62358 0.79840 0.80130 0.82440 0.83335 0.84259 0.85281 0.85857 0.86666 0.87598 0.88047 0.88339 0.88669 0.89093 0.89829 0.90613 0.91137 0.91635 0.91829 0.92751 0.92771 0.93641 0.93988 0.94668 0.94884 0.95385 0.96206 0.96563 0.96716 0.97321 0.97550 0.98207 0.98787 0.99272 0.99706 0.99926 1.00510 1.01665 1.02337 1.03030 1.04985 1.05138 1.06842 1.08370 1.09267 1.10541 1.12497 1.13372 1.13760 1.14522 1.15167 1.15646 1.16844 1.18190 1.18294 1.18751 1.19857 1.20998 1.21788 1.22308 1.22825 1.24125 1.24478 1.25081 1.26082 1.26683 1.27207 1.28461 1.28955 1.29453 1.29738 1.30920 1.32540 1.32904 1.33482 1.33728 1.34683 1.35377 1.36080 1.37604 1.38151 1.38954 1.39729 1.41185 1.41461 1.41807 1.42622 1.43369 1.44334 1.45580 1.46312 1.46989 1.47773 1.48801 1.49837 1.50596 1.50973 1.51841 1.53053 1.54055 1.54747 1.55106 1.57164 1.57904 1.58100 1.58920 1.59996 1.61321 1.61946 1.63523 1.65579 1.66719 1.66891 1.68051 1.70484 1.70745 1.72219 1.72581 1.74619 1.75825 1.80129 1.81857 1.85763 1.90806 1.91174 1.91377 1.92130 1.93092 1.93371 1.93746 1.96877 2.07014 2.09347 2.10874 2.12146 2.12685 2.13517 2.14960 2.16038 2.16696 2.17087 2.18315 2.19931 2.21645 2.22424 2.22906 2.23655 2.25138 2.25960 2.27201 2.28510 2.29429 2.31706 2.32081 2.34314 2.35658 2.37685 2.38294 2.39740 2.41533 2.42090 2.44482 2.45659 2.51070 2.51878 2.54433 2.55613 2.56191 2.57370 2.58621 2.58838 2.60453 2.63653 2.64444 2.65416 2.66404 2.67863 2.68293 2.69258 2.72207 2.73827 2.75034 2.77146 2.78726 2.80629 2.94763 2.95516 2.95995 2.96401 2.97334 2.97860 2.98117 2.98583 3.00138 3.00820 3.00994 3.01320 3.01983 3.02738 3.03218 3.03459 3.03781 3.03979 3.04600 3.05334 3.05813 3.06942 3.07460 3.09404 3.09688 3.10372 3.11263 3.13054 3.16839 3.18148 3.18784 3.19033 3.19518 3.20128 3.20473 3.20639 3.21096 3.22038 3.22928 3.23630 3.23818 3.24985 3.25135 3.27122 3.51181 3.56880 3.57796 3.58990 3.59677 3.60000 3.61569 3.62035 3.62408 3.63393 3.63467 3.65085 3.65882 3.66239 3.68473 3.72662 3.74722 3.78024 3.78433 3.78901 3.79369 3.80050 3.80229 3.80685 3.81066 3.82140 3.83168 3.85464 3.86140 3.87795 3.88854 4.81254 4.84864 4.85239 4.85640 4.88609 4.89942 4.90228 4.91206 4.92007 4.93000 4.96430 5.00281 5.01107 5.02506 5.03332 5.23478 5.24349 5.26462 5.28257 5.29011 5.30068 5.32834 5.33362 5.34768 5.35293 5.35930 5.39753 5.42013 5.44017 5.49748 5.52227 5.53891 5.54593 5.55170 5.55593 5.56216 5.57078 5.57503 5.59407 5.60161 5.61504 5.62774 5.63516 5.66781 5.69881 49.74034 49.75959 49.76441 49.77776 49.78377 49.78742 49.79627 49.80194 49.81053 49.82260 49.82828 49.83330 49.84806 49.85990 49.87191 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 -0.700815 0.312626 0.327771 -0.742014 0.385903 -0.855275 0.381592 0.358005 0.525146 -0.708687 0.389723 -0.698788 0.348300 -0.757735 0.398769 0.394118 -0.627587 0.469802 0.463545 -0.694310 0.330719 0.383201 -0.722869 0.305343 0.463436 -0.737524 0.372200 0.418713 -0.623507 0.299393 0.307303 -0.695175 0.383438 0.323675 -0.639929 0.340594 0.372160 -0.751887 0.317647 0.436582 -0.636464 0.339979 0.307445 0.347530 0.400305 0.387605 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 0.006935 0.001894 0.051463 -0.006339 -0.022717 0.028639 0.769196 0.019611 -0.023408 0.053389 -0.016812 0.011938 0.072825 0.002342 0.051044 1.00000 1.00253352e+00 1.94588983e+00 -1.23586584e+00 1.35378524e+02 1.40808059e+00 1.32897316e+02 1.60473458e+00 1.27794974e+00 1.22615353e+02 -1.8861 -0.0003 0.0002 0.0007 0.3530 2.9100 25.4873 27.5389 34.7198 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 25.4858 27.5376 34.7133 44.4396 49.1072 53.5280 57.3428 62.1221 64.1914 73.8142 79.6368 83.4733 86.8983 87.5445 91.8381 97.1430 100.2503 113.1142 132.0845 145.8064 157.5276 164.1448 172.2391 181.5572 184.3376 188.9766 191.3775 198.0759 200.6112 204.6130 226.2462 230.7675 231.4320 240.9412 249.7481 262.8753 293.9042 297.4588 298.4285 301.1225 309.2086 314.2709 332.1398 352.7139 364.8546 368.7771 378.2085 390.2747 391.7181 435.1318 448.4400 460.5684 487.5731 493.8221 506.6205 545.7678 549.0954 561.5702 586.2374 613.7945 635.8642 644.7717 657.4816 668.3360 682.1040 689.6889 708.2395 748.4941 767.9457 781.0467 787.8235 820.7860 831.0952 843.8672 867.6878 871.5076 890.2099 907.1756 936.4768 951.6426 956.5504 980.4050 1039.5191 1048.5634 1377.2395 1623.1045 1632.7547 1634.0963 1640.6234 1646.9878 1656.6799 1666.7210 1670.5207 1683.7864 1687.1977 1700.7440 1712.5874 1723.4169 1736.8634 1766.9605 1814.4420 2393.4686 2688.0929 3009.8194 3295.6048 3323.6205 3347.0682 3407.2171 3442.1152 3463.6153 3469.2654 3499.5288 3520.5540 3537.3030 3543.8299 3544.6456 3572.4864 3597.9619 3601.4647 3619.1576 3644.2868 3647.6021 3666.6147 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF87/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 CONF87 gas Redundant internal coordinates found in file. 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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 1449.2580114729 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) -0.0472104295 0.000000 4.434557 0.000000 7.055835 6.952469 0.000000 3.794364 3.493271 4.721073 0.000000 3.702070 2.520473 5.244281 0.976530 0.000000 4.245931 7.012464 4.573530 4.292082 5.000153 0.000000 3.871952 6.247077 4.014579 3.751791 4.364257 0.982016 0.000000 4.754633 3.899104 4.222935 0.985425 1.564779 4.676925 4.136710 0.000000 4.840540 7.783828 4.887630 5.219051 5.888337 0.978992 1.589555 5.582176 0.000000 4.163566 0.963268 5.994948 2.791710 1.869799 6.232245 5.432388 3.150630 6.996539 0.000000 3.569666 1.563522 5.893470 3.021476 2.238979 5.780548 4.941901 3.530640 6.465911 0.983008 0.000000 6.307376 6.318375 0.963221 3.820806 4.418347 3.974570 3.415613 3.342464 4.450921 5.365621 5.302687 0.000000 5.486651 5.723200 1.571335 3.427221 3.940306 3.471323 2.741188 3.173486 3.957448 4.763262 4.561249 0.982900 0.000000 3.722225 4.761552 3.363065 2.733054 3.106170 2.736664 1.795602 3.035749 3.347568 3.871189 3.418273 2.724141 1.807464 0.000000 3.459040 4.169947 3.723503 1.748918 2.203221 3.061507 2.280024 2.152018 3.858681 3.299647 3.033072 2.917834 2.185483 0.988502 0.000000 3.233834 6.659579 5.928323 4.096438 4.726882 1.716717 2.171200 4.741284 2.365320 6.047338 5.629848 5.175348 4.627431 3.441973 3.377836 0.000000 6.274732 7.255825 5.326893 3.822189 4.756677 4.370175 4.598340 3.620456 5.183606 6.598634 6.805650 4.482541 4.736226 4.911461 4.329094 4.331204 0.000000 6.153534 7.316324 4.515901 3.825732 4.799075 3.639255 3.876528 3.608450 4.387261 6.566562 6.663873 3.716060 3.991978 4.320943 3.911303 3.958860 1.028593 0.000000 5.393773 6.593654 5.648753 3.239110 4.135644 4.099757 4.293269 3.282204 4.993162 6.002103 6.181163 4.732701 4.780571 4.574887 3.893049 3.709440 1.043535 1.666707 0.000000 7.439555 6.795787 5.244137 3.929951 4.608825 6.194408 6.065072 3.205737 7.041876 6.190086 6.707283 4.510673 4.998882 5.617933 4.912750 6.347653 2.571927 3.012557 3.036847 0.000000 8.390526 7.535548 5.804713 4.844097 5.466935 7.071107 6.962716 4.077362 7.888394 6.962497 7.534650 5.168390 5.755419 6.511532 5.832745 7.265088 3.288024 3.745905 3.859321 0.961211 0.000000 7.172302 6.162241 4.592902 3.480910 4.077578 6.056785 5.778879 2.611919 6.898293 5.510666 6.042453 3.885900 4.365147 5.081474 4.400799 6.337919 3.090637 3.299793 3.437590 0.981040 1.584058 0.000000 2.804236 6.415036 6.648664 4.062988 4.600523 2.687306 3.006836 4.821456 3.344357 5.921211 5.552585 5.834657 5.276081 3.957143 3.699873 0.990273 4.496804 4.344259 3.698387 6.467592 7.388915 6.508038 0.000000 3.391475 7.260759 7.465310 4.996133 5.523058 3.230237 3.722632 5.747059 3.698997 6.817328 6.429504 6.676076 6.141746 4.852660 4.651863 1.571396 5.040426 4.926529 4.269691 7.183329 8.076010 7.307471 0.963525 0.000000 6.717309 7.053712 5.220097 3.748425 4.618970 5.075740 5.150289 3.322809 5.911535 6.409641 6.745019 4.397218 4.766227 5.142296 4.488928 5.123021 1.010496 1.655626 1.676003 1.569612 2.289834 2.192017 5.264064 5.884874 0.000000 6.408682 5.019000 3.477589 2.737442 3.149085 5.550917 5.013276 1.767244 6.348033 4.242185 4.698699 2.802883 3.108381 3.882788 3.306190 6.027576 4.015594 3.880238 4.129928 2.702679 3.325929 1.767856 6.286475 7.193911 3.411361 0.000000 6.441613 5.460474 2.503727 3.059320 3.560664 5.060567 4.502326 2.214224 5.767919 4.592188 4.871756 1.863615 2.304044 3.437017 3.084920 5.796728 4.097448 3.716092 4.306859 3.198370 3.819012 2.351132 6.202083 7.103926 3.639331 0.976888 0.000000 6.544069 4.496928 3.821608 2.982263 3.089448 6.150171 5.499875 2.100194 6.929495 3.758345 4.301273 3.277313 3.445913 4.115339 3.567772 6.600456 4.939510 4.823839 4.955687 3.505299 4.037806 2.544892 6.818153 7.755207 4.331951 0.981994 1.567527 0.000000 6.251432 9.335330 5.808351 6.950712 7.583323 2.756689 3.222957 7.272406 1.779487 8.542149 7.926297 5.622598 5.194828 4.808030 5.480460 3.937288 6.720404 5.860543 6.642411 8.603129 9.395307 8.460447 4.858096 4.981874 7.465460 7.877208 7.188127 8.438865 0.000000 7.134618 10.095138 5.966090 7.545345 8.238019 3.362300 3.894462 7.776228 2.442333 9.271631 8.702258 5.864068 5.581471 5.461410 6.117868 4.615608 6.907181 6.008310 6.961169 8.801378 9.533019 8.703647 5.550910 5.638781 7.650346 8.223304 7.489845 8.838919 0.963230 0.000000 6.434725 9.744320 6.605559 7.588375 8.153217 3.454370 3.859214 7.984815 2.495079 8.993531 8.304913 6.441840 5.937139 5.382934 6.087193 4.395137 7.566038 6.742105 7.414744 9.478806 10.291946 9.322679 5.234264 5.255973 8.331041 8.678687 8.003911 9.192342 0.962867 1.541828 0.000000 6.498161 3.450897 4.757732 3.559639 3.163029 6.977353 6.172381 3.041794 7.714488 2.839000 3.453303 4.357902 4.218307 4.490651 4.033547 7.331242 6.457949 6.342592 6.282674 5.155891 5.679380 4.230511 7.469366 8.428607 5.933220 2.708472 3.085184 1.771683 9.179786 9.697063 9.817581 0.000000 5.747061 2.500347 5.147986 3.207281 2.595338 6.747627 5.916947 2.956881 7.497256 1.892189 2.544910 4.665483 4.331313 4.200337 3.702756 6.941845 6.552846 6.462598 6.226369 5.532838 6.155098 4.673824 7.000445 7.951000 6.133442 3.187361 3.565403 2.389110 8.995170 9.592611 9.569419 0.974232 0.000000 7.299580 3.831688 5.443946 4.479017 4.009253 7.917044 7.095126 3.963899 8.633995 3.398922 4.048179 5.151424 5.056161 5.385107 4.971174 8.279762 7.328102 7.238725 7.177228 5.831298 6.250182 4.901751 8.402447 9.360050 6.744075 3.487423 3.874555 2.508022 10.061134 10.572352 10.685604 0.961459 1.561816 0.000000 4.172456 5.711715 6.221334 2.725828 3.448251 4.053991 4.144645 3.184913 4.995574 5.241377 5.358769 5.266534 5.047117 4.315167 3.537284 3.158487 2.510714 2.937283 1.471749 4.026930 4.903453 4.240841 2.812770 3.437478 2.982743 4.559016 4.826239 5.190516 6.726400 7.222102 7.369458 6.168741 5.887989 7.066543 0.000000 3.763103 4.771376 5.754098 1.779244 2.468294 4.078647 3.932829 2.341397 5.052892 4.274330 4.433320 4.794252 4.503412 3.711773 2.828034 3.356072 2.904703 3.202308 1.985303 3.874048 4.796676 3.870405 3.073135 3.863499 3.141841 3.892036 4.214746 4.409715 6.828359 7.382969 7.465014 5.250058 4.925036 6.145178 0.980726 0.000000 3.603959 5.943414 6.387516 3.119105 3.795887 3.494006 3.689519 3.737461 4.385245 5.468096 5.413845 5.460962 5.119126 4.153511 3.517556 2.317489 3.072569 3.277010 2.097633 4.884748 5.777023 5.053004 1.862170 2.463296 3.725851 5.185890 5.321185 5.795248 6.076804 6.627269 6.647197 6.667462 6.307860 7.588957 0.976341 1.556383 0.000000 2.681130 3.259691 5.819865 3.668945 3.261309 4.833558 3.993328 4.336083 5.336869 2.752469 1.797555 5.292996 4.369974 2.816803 2.865869 4.751257 7.018208 6.696783 6.375370 7.491944 8.393113 6.901649 4.796246 5.591906 7.194024 5.570789 5.473288 5.384392 6.607808 7.458828 6.846671 4.832080 4.060553 5.505856 5.514964 4.751192 5.261419 0.000000 3.188374 3.803132 6.399425 4.629318 4.190731 5.425820 4.592664 5.271889 5.798723 3.428411 2.446072 5.973784 5.024326 3.532647 3.742482 5.391078 7.937017 7.575070 7.299726 8.431427 9.326274 7.818514 5.454683 6.174538 8.133789 6.425447 6.279335 6.183544 6.879175 7.756677 7.002133 5.478863 4.699732 6.060852 6.423651 5.688444 6.108542 0.963144 0.000000 1.701100 3.545783 6.250661 3.589822 3.275332 4.503884 3.797424 4.411136 5.042762 3.142014 2.297538 5.628002 4.718997 2.988779 2.916150 4.111338 6.730413 6.471873 5.991020 7.467842 8.399768 6.989559 4.021810 4.763039 7.007740 5.852725 5.804318 5.790214 6.377038 7.260483 6.585208 5.428902 4.644719 6.161216 4.985631 4.316974 4.619917 0.989372 1.571581 0.000000 6.136212 7.531420 3.499579 4.182480 5.117864 2.787161 3.002061 3.991003 3.346087 6.679665 6.603792 2.841693 3.100354 3.665829 3.609797 3.744213 2.540338 1.514834 2.967661 4.075973 4.786579 4.076400 4.429496 5.032553 3.027353 4.109579 3.592045 4.982040 4.655839 4.746963 5.583322 6.387453 6.521586 7.290976 3.893387 3.986313 3.954698 6.348762 7.130354 6.229032 0.000000 5.480399 7.383652 3.775775 4.151050 5.047710 1.827170 2.185739 4.177176 2.391848 6.543502 6.336627 3.122538 3.086131 3.238260 3.311595 2.913095 3.043198 2.107180 3.181613 4.817482 5.600978 4.778806 3.704476 4.281421 3.684057 4.608619 4.083063 5.399327 3.808602 4.015607 4.705878 6.620446 6.625027 7.552468 3.786869 3.894116 3.611164 5.842774 6.574180 5.648260 0.979905 0.000000 0.961617 4.678952 7.987325 4.430498 4.248441 5.078485 4.785573 5.412676 5.656444 4.596631 4.071288 7.219491 6.417425 4.667540 4.340890 3.874910 6.849566 6.834766 5.903415 8.012710 8.948309 7.796121 3.257546 3.659500 7.293201 7.123847 7.241137 7.232336 7.018842 7.906853 7.141151 7.114201 6.311557 7.872219 4.562062 4.224339 3.995829 3.356844 3.747205 2.390484 6.944249 6.300147 0.000000 6.242319 7.176785 2.537212 4.000038 4.867872 3.089187 3.009941 3.671658 3.617285 6.277729 6.213645 1.896579 2.299508 3.266906 3.295567 4.231993 3.091279 2.132361 3.507347 4.015904 4.709951 3.797671 4.936517 5.640116 3.313876 3.520670 2.846758 4.333127 4.879703 4.997294 5.801208 5.709709 5.919718 6.583228 4.345304 4.223235 4.478530 6.037105 6.797928 6.068743 0.975089 1.555410 7.104352 0.000000 0.979081 5.074185 6.839250 3.707310 3.861720 3.561360 3.375327 4.642154 4.190157 4.705745 4.197093 6.053634 5.300280 3.616009 3.340230 2.331241 5.597621 5.468159 4.718774 7.036701 7.990950 6.869653 1.827748 2.436958 6.147033 6.280687 6.273940 6.561546 5.660364 6.503516 5.898753 6.774934 6.119037 7.638117 3.539717 3.316692 2.830989 3.339109 3.925273 2.424595 5.480989 4.788426 1.560360 5.712502 0.000000 3.388650 4.318470 4.014571 3.093027 3.177070 3.373804 2.413575 3.521214 3.877609 3.481084 2.833186 3.494179 2.530803 0.974248 1.537371 3.879930 5.776518 5.247792 5.346672 6.381992 7.276502 5.793705 4.282789 5.155382 5.986484 4.462358 4.094841 4.506299 5.204031 5.944782 5.637834 4.501241 4.054490 5.327045 4.882214 4.203893 4.664291 1.945042 2.583567 2.291170 4.633464 4.156815 4.313522 4.231443 3.525689 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:1.3436,3.06,1.666;-2.9862,3.4998,.815;-.5338,-1.3835,-3.4833;-1.2755,.4542,.8017;-1.7981,1.2774,.8554;2.7467,-.3263,-.477;2.0651,.2454,-.8931;-1.8549,-.2024,.3498;3.5527,-.2974,-1.0319;-2.5592,2.8661,.2286;-1.7432,3.2962,-.1112;-.5263,-1.2644,-2.5275;-.1812,-.3631,-2.3416;.4508,.9404,-1.2606;-.1146,.7626,-.4695;2.7993,.2188,1.15;.0077,-3.0696,1.5406;.4746,-2.9436,.6328;.1221,-2.178,2.0707;-2.4974,-3.2759,.996;-3.0901,-4.0326,1.0047;-2.7954,-2.6389,.312;2.5894,.5771,2.049;3.3957,.5167,2.573;-.9751,-3.2377,1.3764;-2.7182,-1.2512,-.7806;-2.0963,-1.3518,-1.5272;-3.3713,-.5714,-1.0556;5.0058,-.3774,-2.056;5.3366,-1.1985,-2.4357;5.7191,.2645,-2.1348;-4.0375,1.0407,-1.3658;-3.6449,1.7964,-.8927;-4.9052,1.3127,-1.6782;.2373,-.8369,2.6658;-.3668,-.2558,2.1567;1.1138,-.4103,2.6108;-.0348,3.6259,-.563;.23,4.4546,-.9761;.5146,3.517,.2526;1.1593,-2.6086,-.6763;1.8395,-1.908,-.5939;1.3868,3.574,2.4776;.5776,-2.3209,-1.404;1.817,2.2195,1.8334;.3798,1.9058,-1.3707; 0.2810414 0.2384221 0.1890227 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= 1.43D-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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55700048606 -1147.55700049 1 1.143864276352e+03 -5.595493113111e+03 1.854861035229e+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. PT132.900S Tue Nov 5 10:54:07 2024 -19.27185 -19.25829 -19.25464 -19.25435 -19.25366 -19.25087 -19.24200 -19.23995 -19.23894 -19.23833 -19.23797 -19.23365 -19.23231 -19.23076 -19.22717 -1.17949 -1.15280 -1.14879 -1.14626 -1.14335 -1.13936 -1.13439 -1.13261 -1.12811 -1.12363 -1.12264 -1.12018 -1.11411 -1.11246 -1.10849 -0.68363 -0.67679 -0.67461 -0.67159 -0.66975 -0.66747 -0.66471 -0.66081 -0.65708 -0.65273 -0.65144 -0.65112 -0.64471 -0.64340 -0.64121 -0.63969 -0.56355 -0.55769 -0.55159 -0.54503 -0.53852 -0.53402 -0.52977 -0.51689 -0.51332 -0.50550 -0.50045 -0.49526 -0.49261 -0.48627 -0.47629 -0.45554 -0.45149 -0.45048 -0.44937 -0.44857 -0.44530 -0.44052 -0.43774 -0.43624 -0.43449 -0.43059 -0.42973 -0.42771 -0.42603 -0.11812 -0.09548 -0.08871 -0.08004 -0.07139 -0.05965 -0.04864 -0.04645 -0.03315 -0.02656 -0.02555 -0.01027 -0.00708 -0.00200 0.00547 0.01037 0.01356 0.01769 0.02272 0.02600 0.02982 0.03372 0.04342 0.04542 0.04697 0.04938 0.05686 0.05915 0.06335 0.06850 0.06948 0.07195 0.07663 0.07801 0.08292 0.09046 0.09401 0.09549 0.10013 0.10528 0.10854 0.11503 0.11716 0.11830 0.12128 0.12806 0.13229 0.13551 0.13935 0.14115 0.14501 0.14815 0.15338 0.15596 0.16005 0.16030 0.16367 0.16652 0.16665 0.17346 0.17598 0.17916 0.18365 0.18750 0.18967 0.19299 0.19559 0.20659 0.20883 0.21628 0.22264 0.22720 0.23765 0.24258 0.24876 0.25360 0.25536 0.26418 0.27654 0.28412 0.29739 0.32133 0.32659 0.33037 0.33775 0.34712 0.36692 0.37825 0.38080 0.38578 0.39819 0.40112 0.40574 0.41393 0.42033 0.42647 0.43009 0.44301 0.44845 0.45304 0.45876 0.46831 0.47069 0.48048 0.48191 0.49245 0.49972 0.50395 0.50444 0.50869 0.51592 0.52395 0.52869 0.54924 0.55434 0.55791 0.57283 0.57598 0.58594 0.59010 0.61277 0.62358 0.79840 0.80130 0.82440 0.83335 0.84259 0.85281 0.85857 0.86666 0.87598 0.88047 0.88339 0.88669 0.89093 0.89829 0.90613 0.91137 0.91635 0.91829 0.92751 0.92771 0.93641 0.93988 0.94668 0.94884 0.95385 0.96206 0.96563 0.96716 0.97321 0.97550 0.98207 0.98787 0.99272 0.99706 0.99926 1.00510 1.01665 1.02337 1.03030 1.04985 1.05138 1.06842 1.08370 1.09267 1.10541 1.12497 1.13372 1.13760 1.14522 1.15167 1.15646 1.16844 1.18190 1.18294 1.18751 1.19857 1.20998 1.21788 1.22308 1.22825 1.24125 1.24478 1.25081 1.26082 1.26683 1.27207 1.28461 1.28955 1.29453 1.29738 1.30920 1.32540 1.32904 1.33482 1.33728 1.34683 1.35377 1.36080 1.37604 1.38151 1.38954 1.39729 1.41185 1.41461 1.41807 1.42622 1.43369 1.44334 1.45580 1.46312 1.46989 1.47773 1.48801 1.49837 1.50596 1.50973 1.51841 1.53053 1.54055 1.54747 1.55106 1.57164 1.57904 1.58100 1.58920 1.59996 1.61321 1.61946 1.63523 1.65579 1.66719 1.66891 1.68051 1.70484 1.70745 1.72219 1.72581 1.74619 1.75825 1.80129 1.81857 1.85763 1.90806 1.91174 1.91377 1.92130 1.93092 1.93371 1.93746 1.96877 2.07014 2.09347 2.10874 2.12146 2.12685 2.13517 2.14960 2.16038 2.16696 2.17087 2.18315 2.19931 2.21645 2.22424 2.22906 2.23655 2.25138 2.25960 2.27201 2.28510 2.29429 2.31706 2.32081 2.34314 2.35658 2.37685 2.38294 2.39740 2.41533 2.42090 2.44482 2.45659 2.51070 2.51878 2.54433 2.55613 2.56191 2.57370 2.58621 2.58838 2.60453 2.63653 2.64444 2.65416 2.66404 2.67863 2.68293 2.69258 2.72207 2.73827 2.75034 2.77146 2.78726 2.80629 2.94763 2.95516 2.95995 2.96401 2.97334 2.97860 2.98117 2.98583 3.00138 3.00820 3.00994 3.01320 3.01983 3.02738 3.03218 3.03459 3.03781 3.03979 3.04600 3.05334 3.05813 3.06942 3.07460 3.09404 3.09688 3.10372 3.11263 3.13054 3.16839 3.18148 3.18784 3.19033 3.19518 3.20128 3.20473 3.20639 3.21096 3.22038 3.22928 3.23630 3.23818 3.24985 3.25135 3.27122 3.51181 3.56880 3.57796 3.58990 3.59677 3.60000 3.61569 3.62035 3.62408 3.63393 3.63467 3.65085 3.65882 3.66239 3.68473 3.72662 3.74722 3.78024 3.78433 3.78901 3.79369 3.80050 3.80229 3.80685 3.81066 3.82140 3.83168 3.85464 3.86140 3.87795 3.88854 4.81254 4.84864 4.85239 4.85640 4.88609 4.89942 4.90228 4.91206 4.92007 4.93000 4.96430 5.00281 5.01107 5.02506 5.03332 5.23478 5.24349 5.26462 5.28257 5.29011 5.30068 5.32834 5.33362 5.34768 5.35293 5.35930 5.39753 5.42013 5.44017 5.49748 5.52227 5.53891 5.54593 5.55170 5.55593 5.56216 5.57078 5.57503 5.59407 5.60161 5.61504 5.62774 5.63516 5.66781 5.69881 49.74034 49.75959 49.76441 49.77776 49.78377 49.78742 49.79627 49.80194 49.81053 49.82260 49.82828 49.83330 49.84806 49.85990 49.87191 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 -0.700815 0.312626 0.327771 -0.742014 0.385903 -0.855275 0.381592 0.358005 0.525146 -0.708687 0.389722 -0.698788 0.348300 -0.757735 0.398769 0.394118 -0.627587 0.469802 0.463545 -0.694309 0.330719 0.383201 -0.722869 0.305343 0.463436 -0.737523 0.372200 0.418713 -0.623508 0.299393 0.307303 -0.695175 0.383438 0.323675 -0.639929 0.340594 0.372160 -0.751887 0.317647 0.436582 -0.636464 0.339979 0.307445 0.347530 0.400305 0.387605 1.00000 2.5482 4.9460 -3.1413 6.3893 -21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797 28.3543 -3.8435 -24.5108 0.7452 -3.7752 9.3797 148.4055 110.9395 -52.3457 -71.1669 12.1008 -81.7439 56.9681 18.9510 15.4531 22.0159 -1090.0272 -1818.1606 -1237.4263 -186.0526 -368.4296 160.2592 5.2457 43.4461 188.1509 -641.7007 -415.9864 -538.5665 43.8190 -72.8260 2.7624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF87 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5570005 RMSD=1.263e-09 Dipole=-1.2682289,1.0275064,1.9117403 Quadrupole=0.4410403,-2.6327018,2.1916615,0.5413501,-6.6136314,-19.9785293 PG=C01 [X(H31O15)] 0 -3.7208276699 -0.0854531693 0.3306832843 0 -2.4269578468 3.4639767345 -1.9915443171 0 3.0132654991 1.4066595913 1.8174250923 0 -0.40910388 0.6847495758 -1.3534992356 0 -0.9621866992 1.4500422297 -1.602572282 0 -0.2792854513 -1.7467646575 2.1810238826 0 -0.34770255 -0.7701545603 2.1041613144 0 0.5185997836 0.946181412 -1.5586352491 0 -0.25707314 -1.979572584 3.1316724946 0 -1.7377426033 3.1395441963 -1.4019592648 0 -2.1541544146 3.006779958 -0.5214592633 0 2.4392271994 0.9732357795 1.1767855413 0 1.509429736 1.1370556435 1.4501579761 0 -0.2759610244 0.8670278746 1.370217667 0 -0.3617510318 0.737684263 0.3939762842 0 -1.5486838246 -2.3253661638 1.1805421871 0 1.7493529919 -2.4580357095 -1.6238607957 0 1.9635508244 -2.2312310128 -0.6437162456 0 0.7224739527 -2.3239532739 -1.7523381192 0 2.9018886133 -0.6273360328 -3.0149069695 0 3.6869102977 -0.6489558227 -3.5691638364 0 2.8035225154 0.2684883773 -2.6272704769 0 -2.228819377 -2.4555787051 0.4726574284 0 -2.6688259556 -3.2934105807 0.6537990788 0 2.2485230997 -1.8126269068 -2.2199967194 0 2.1854805958 1.5332588155 -1.5578336651 0 2.4614619614 1.4513021156 -0.6243303708 0 1.9501888503 2.4768931828 -1.6938650316 0 -0.0968849973 -2.4585980767 4.8379687272 0 0.6708340117 -2.927386233 5.1824349824 0 -0.7873277002 -2.5430047008 5.5037587788 0 0.9714442503 3.952856441 -1.6443456969 0 0.0050578277 3.8581177735 -1.5652957502 0 1.1502573852 4.836987734 -1.9771237361 0 -0.7056427165 -1.9801866071 -1.843721795 0 -0.7577443622 -1.0018051995 -1.8003673901 0 -1.277753973 -2.3019175463 -1.120936342 0 -2.6866353059 2.2853565595 1.036493003 0 -3.2367806962 2.7721575063 1.6593991124 0 -3.1583857893 1.4412237477 0.8273310321 0 2.1434174054 -1.8285230092 0.8054894533 0 1.3343513965 -1.9423599856 1.3464772719 0 -4.5573768503 -0.2540059496 -0.1125796444 0 2.4341696377 -0.9113100796 0.9635450232 0 -3.2491968835 -0.9415285725 0.388120404 0 -0.9929614723 1.4943446788 1.5740394538 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:-3.7208,-.0855,.3307;-2.427,3.464,-1.9915;3.0133,1.4067,1.8174;-.4091,.6847,-1.3535;-.9622,1.45,-1.6026;-.2793,-1.7468,2.181;-.3477,-.7702,2.1042;.5186,.9462,-1.5586;-.2571,-1.9796,3.1317;-1.7377,3.1395,-1.402;-2.1542,3.0068,-.5215;2.4392,.9732,1.1768;1.5094,1.1371,1.4502;-.276,.867,1.3702;-.3618,.7377,.394;-1.5487,-2.3254,1.1805;1.7494,-2.458,-1.6239;1.9636,-2.2312,-.6437;.7225,-2.324,-1.7523;2.9019,-.6273,-3.0149;3.6869,-.649,-3.5692;2.8035,.2685,-2.6273;-2.2288,-2.4556,.4727;-2.6688,-3.2934,.6538;2.2485,-1.8126,-2.22;2.1855,1.5333,-1.5578;2.4615,1.4513,-.6243;1.9502,2.4769,-1.6939;-.0969,-2.4586,4.838;.6708,-2.9274,5.1824;-.7873,-2.543,5.5038;.9714,3.9529,-1.6443;.0051,3.8581,-1.5653;1.1503,4.837,-1.9771;-.7056,-1.9802,-1.8437;-.7577,-1.0018,-1.8004;-1.2778,-2.3019,-1.1209;-2.6866,2.2854,1.0365;-3.2368,2.7722,1.6594;-3.1584,1.4412,.8273;2.1434,-1.8285,.8055;1.3344,-1.9424,1.3465;-4.5574,-.254,-.1126;2.4342,-.9113,.9635;-3.2492,-.9415,.3881;-.993,1.4943,1.574; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF87/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 CONF87 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 1449.2580114729 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) -0.0472104295 0.000000 4.434557 0.000000 7.055835 6.952469 0.000000 3.794364 3.493271 4.721073 0.000000 3.702070 2.520473 5.244281 0.976530 0.000000 4.245931 7.012464 4.573530 4.292082 5.000153 0.000000 3.871952 6.247077 4.014579 3.751791 4.364257 0.982016 0.000000 4.754633 3.899104 4.222935 0.985425 1.564779 4.676925 4.136710 0.000000 4.840540 7.783828 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4.318470 4.014571 3.093027 3.177070 3.373804 2.413575 3.521214 3.877609 3.481084 2.833186 3.494179 2.530803 0.974248 1.537371 3.879930 5.776518 5.247792 5.346672 6.381992 7.276502 5.793705 4.282789 5.155382 5.986484 4.462358 4.094841 4.506299 5.204031 5.944782 5.637834 4.501241 4.054490 5.327045 4.882214 4.203893 4.664291 1.945042 2.583567 2.291170 4.633464 4.156815 4.313522 4.231443 3.525689 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:1.3436,3.06,1.666;-2.9862,3.4998,.815;-.5338,-1.3835,-3.4833;-1.2755,.4542,.8017;-1.7981,1.2774,.8554;2.7467,-.3263,-.477;2.0651,.2454,-.8931;-1.8549,-.2024,.3498;3.5527,-.2974,-1.0319;-2.5592,2.8661,.2286;-1.7432,3.2962,-.1112;-.5263,-1.2644,-2.5275;-.1812,-.3631,-2.3416;.4508,.9404,-1.2606;-.1146,.7626,-.4695;2.7993,.2188,1.15;.0077,-3.0696,1.5406;.4746,-2.9436,.6328;.1221,-2.178,2.0707;-2.4974,-3.2759,.996;-3.0901,-4.0326,1.0047;-2.7954,-2.6389,.312;2.5894,.5771,2.049;3.3957,.5167,2.573;-.9751,-3.2377,1.3764;-2.7182,-1.2512,-.7806;-2.0963,-1.3518,-1.5272;-3.3713,-.5714,-1.0556;5.0058,-.3774,-2.056;5.3366,-1.1985,-2.4357;5.7191,.2645,-2.1348;-4.0375,1.0407,-1.3658;-3.6449,1.7964,-.8927;-4.9052,1.3127,-1.6782;.2373,-.8369,2.6658;-.3668,-.2558,2.1567;1.1138,-.4103,2.6108;-.0348,3.6259,-.563;.23,4.4546,-.9761;.5146,3.517,.2526;1.1593,-2.6086,-.6763;1.8395,-1.908,-.5939;1.3868,3.574,2.4776;.5776,-2.3209,-1.404;1.817,2.2195,1.8334;.3798,1.9058,-1.3707; 0.2810414 0.2384221 0.1890227 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= 1.43D-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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55700048606 -1147.55700049 1 1.143864276352e+03 -5.595493113111e+03 1.854861035229e+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. PT17349.200S Tue Nov 5 11:36:42 2024 -19.27185 -19.25829 -19.25464 -19.25435 -19.25366 -19.25087 -19.24200 -19.23995 -19.23894 -19.23833 -19.23797 -19.23365 -19.23231 -19.23076 -19.22717 -1.17949 -1.15280 -1.14879 -1.14626 -1.14335 -1.13936 -1.13439 -1.13261 -1.12811 -1.12363 -1.12264 -1.12018 -1.11411 -1.11246 -1.10849 -0.68363 -0.67679 -0.67461 -0.67159 -0.66975 -0.66747 -0.66471 -0.66081 -0.65708 -0.65273 -0.65144 -0.65112 -0.64471 -0.64340 -0.64121 -0.63969 -0.56355 -0.55769 -0.55159 -0.54503 -0.53852 -0.53402 -0.52977 -0.51689 -0.51332 -0.50550 -0.50045 -0.49526 -0.49261 -0.48627 -0.47629 -0.45554 -0.45149 -0.45048 -0.44937 -0.44857 -0.44530 -0.44052 -0.43774 -0.43624 -0.43449 -0.43059 -0.42973 -0.42771 -0.42603 -0.11812 -0.09548 -0.08871 -0.08004 -0.07139 -0.05965 -0.04864 -0.04645 -0.03315 -0.02656 -0.02555 -0.01027 -0.00708 -0.00200 0.00547 0.01037 0.01356 0.01769 0.02272 0.02600 0.02982 0.03372 0.04342 0.04542 0.04697 0.04938 0.05686 0.05915 0.06335 0.06850 0.06948 0.07195 0.07663 0.07801 0.08292 0.09046 0.09401 0.09549 0.10013 0.10528 0.10854 0.11503 0.11716 0.11830 0.12128 0.12806 0.13229 0.13551 0.13935 0.14115 0.14501 0.14815 0.15338 0.15596 0.16005 0.16030 0.16367 0.16652 0.16665 0.17346 0.17598 0.17916 0.18365 0.18750 0.18967 0.19299 0.19559 0.20659 0.20883 0.21628 0.22264 0.22720 0.23765 0.24258 0.24876 0.25360 0.25536 0.26418 0.27654 0.28412 0.29739 0.32133 0.32659 0.33037 0.33775 0.34712 0.36692 0.37825 0.38080 0.38578 0.39819 0.40112 0.40574 0.41393 0.42033 0.42647 0.43009 0.44301 0.44845 0.45304 0.45876 0.46831 0.47069 0.48048 0.48191 0.49245 0.49972 0.50395 0.50444 0.50869 0.51592 0.52395 0.52869 0.54924 0.55434 0.55791 0.57283 0.57598 0.58594 0.59010 0.61277 0.62358 0.79840 0.80130 0.82440 0.83335 0.84259 0.85281 0.85857 0.86666 0.87598 0.88047 0.88339 0.88669 0.89093 0.89829 0.90613 0.91137 0.91635 0.91829 0.92751 0.92771 0.93641 0.93988 0.94668 0.94884 0.95385 0.96206 0.96563 0.96716 0.97321 0.97550 0.98207 0.98787 0.99272 0.99706 0.99926 1.00510 1.01665 1.02337 1.03030 1.04985 1.05138 1.06842 1.08370 1.09267 1.10541 1.12497 1.13372 1.13760 1.14522 1.15167 1.15646 1.16844 1.18190 1.18294 1.18751 1.19857 1.20998 1.21788 1.22308 1.22825 1.24125 1.24478 1.25081 1.26082 1.26683 1.27207 1.28461 1.28955 1.29453 1.29738 1.30920 1.32540 1.32904 1.33482 1.33728 1.34683 1.35377 1.36080 1.37604 1.38151 1.38954 1.39729 1.41185 1.41461 1.41807 1.42622 1.43369 1.44334 1.45580 1.46312 1.46989 1.47773 1.48801 1.49837 1.50596 1.50973 1.51841 1.53053 1.54055 1.54747 1.55106 1.57164 1.57904 1.58100 1.58920 1.59996 1.61321 1.61946 1.63523 1.65579 1.66719 1.66891 1.68051 1.70484 1.70745 1.72219 1.72581 1.74619 1.75825 1.80129 1.81857 1.85763 1.90806 1.91174 1.91377 1.92130 1.93092 1.93371 1.93746 1.96877 2.07014 2.09347 2.10874 2.12146 2.12685 2.13517 2.14960 2.16038 2.16696 2.17087 2.18315 2.19931 2.21645 2.22424 2.22906 2.23655 2.25138 2.25960 2.27201 2.28510 2.29429 2.31706 2.32081 2.34314 2.35658 2.37685 2.38294 2.39740 2.41533 2.42090 2.44482 2.45659 2.51070 2.51878 2.54433 2.55613 2.56191 2.57370 2.58621 2.58838 2.60453 2.63653 2.64444 2.65416 2.66404 2.67863 2.68293 2.69258 2.72207 2.73827 2.75034 2.77146 2.78726 2.80629 2.94763 2.95516 2.95995 2.96401 2.97334 2.97860 2.98117 2.98583 3.00138 3.00820 3.00994 3.01320 3.01983 3.02738 3.03218 3.03459 3.03781 3.03979 3.04600 3.05334 3.05813 3.06942 3.07460 3.09404 3.09688 3.10372 3.11263 3.13054 3.16839 3.18148 3.18784 3.19033 3.19518 3.20128 3.20473 3.20639 3.21096 3.22038 3.22928 3.23630 3.23818 3.24985 3.25135 3.27122 3.51181 3.56880 3.57796 3.58990 3.59677 3.60000 3.61569 3.62035 3.62408 3.63393 3.63467 3.65085 3.65882 3.66239 3.68473 3.72662 3.74722 3.78024 3.78433 3.78901 3.79369 3.80050 3.80229 3.80685 3.81066 3.82140 3.83168 3.85464 3.86140 3.87795 3.88854 4.81254 4.84864 4.85239 4.85640 4.88609 4.89942 4.90228 4.91206 4.92007 4.93000 4.96430 5.00281 5.01107 5.02506 5.03332 5.23478 5.24349 5.26462 5.28257 5.29011 5.30068 5.32834 5.33362 5.34768 5.35293 5.35930 5.39753 5.42013 5.44017 5.49748 5.52227 5.53891 5.54593 5.55170 5.55593 5.56216 5.57078 5.57503 5.59407 5.60161 5.61504 5.62774 5.63516 5.66781 5.69881 49.74034 49.75959 49.76441 49.77776 49.78377 49.78742 49.79627 49.80194 49.81053 49.82260 49.82828 49.83330 49.84806 49.85990 49.87191 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 -0.700815 0.312626 0.327771 -0.742014 0.385903 -0.855275 0.381592 0.358005 0.525146 -0.708687 0.389722 -0.698788 0.348300 -0.757735 0.398769 0.394118 -0.627587 0.469802 0.463545 -0.694309 0.330719 0.383201 -0.722869 0.305343 0.463436 -0.737523 0.372200 0.418713 -0.623508 0.299393 0.307303 -0.695175 0.383438 0.323675 -0.639929 0.340594 0.372160 -0.751887 0.317647 0.436582 -0.636464 0.339979 0.307445 0.347530 0.400305 0.387605 1.00000 2.5482 4.9460 -3.1413 6.3893 -21.7727 -53.9705 -74.6378 0.7452 -3.7752 9.3797 28.3543 -3.8435 -24.5108 0.7452 -3.7752 9.3797 148.4055 110.9395 -52.3457 -71.1669 12.1008 -81.7439 56.9681 18.9510 15.4531 22.0159 -1090.0272 -1818.1606 -1237.4263 -186.0526 -368.4296 160.2592 5.2457 43.4461 188.1509 -641.7007 -415.9864 -538.5665 43.8190 -72.8260 2.7624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF87 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5570005 RMSD=1.262e-09 Dipole=-1.2682289,1.0275064,1.9117403 Quadrupole=0.4410403,-2.6327018,2.1916615,0.5413501,-6.6136314,-19.9785293 PG=C01 [X(H31O15)] 0 -3.7208276699 -0.0854531693 0.3306832843 0 -2.4269578468 3.4639767345 -1.9915443171 0 3.0132654991 1.4066595913 1.8174250923 0 -0.40910388 0.6847495758 -1.3534992356 0 -0.9621866992 1.4500422297 -1.602572282 0 -0.2792854513 -1.7467646575 2.1810238826 0 -0.34770255 -0.7701545603 2.1041613144 0 0.5185997836 0.946181412 -1.5586352491 0 -0.25707314 -1.979572584 3.1316724946 0 -1.7377426033 3.1395441963 -1.4019592648 0 -2.1541544146 3.006779958 -0.5214592633 0 2.4392271994 0.9732357795 1.1767855413 0 1.509429736 1.1370556435 1.4501579761 0 -0.2759610244 0.8670278746 1.370217667 0 -0.3617510318 0.737684263 0.3939762842 0 -1.5486838246 -2.3253661638 1.1805421871 0 1.7493529919 -2.4580357095 -1.6238607957 0 1.9635508244 -2.2312310128 -0.6437162456 0 0.7224739527 -2.3239532739 -1.7523381192 0 2.9018886133 -0.6273360328 -3.0149069695 0 3.6869102977 -0.6489558227 -3.5691638364 0 2.8035225154 0.2684883773 -2.6272704769 0 -2.228819377 -2.4555787051 0.4726574284 0 -2.6688259556 -3.2934105807 0.6537990788 0 2.2485230997 -1.8126269068 -2.2199967194 0 2.1854805958 1.5332588155 -1.5578336651 0 2.4614619614 1.4513021156 -0.6243303708 0 1.9501888503 2.4768931828 -1.6938650316 0 -0.0968849973 -2.4585980767 4.8379687272 0 0.6708340117 -2.927386233 5.1824349824 0 -0.7873277002 -2.5430047008 5.5037587788 0 0.9714442503 3.952856441 -1.6443456969 0 0.0050578277 3.8581177735 -1.5652957502 0 1.1502573852 4.836987734 -1.9771237361 0 -0.7056427165 -1.9801866071 -1.843721795 0 -0.7577443622 -1.0018051995 -1.8003673901 0 -1.277753973 -2.3019175463 -1.120936342 0 -2.6866353059 2.2853565595 1.036493003 0 -3.2367806962 2.7721575063 1.6593991124 0 -3.1583857893 1.4412237477 0.8273310321 0 2.1434174054 -1.8285230092 0.8054894533 0 1.3343513965 -1.9423599856 1.3464772719 0 -4.5573768503 -0.2540059496 -0.1125796444 0 2.4341696377 -0.9113100796 0.9635450232 0 -3.2491968835 -0.9415285725 0.388120404 0 -0.9929614723 1.4943446788 1.5740394538 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:-3.7208,-.0855,.3307;-2.427,3.464,-1.9915;3.0133,1.4067,1.8174;-.4091,.6847,-1.3535;-.9622,1.45,-1.6026;-.2793,-1.7468,2.181;-.3477,-.7702,2.1042;.5186,.9462,-1.5586;-.2571,-1.9796,3.1317;-1.7377,3.1395,-1.402;-2.1542,3.0068,-.5215;2.4392,.9732,1.1768;1.5094,1.1371,1.4502;-.276,.867,1.3702;-.3618,.7377,.394;-1.5487,-2.3254,1.1805;1.7494,-2.458,-1.6239;1.9636,-2.2312,-.6437;.7225,-2.324,-1.7523;2.9019,-.6273,-3.0149;3.6869,-.649,-3.5692;2.8035,.2685,-2.6273;-2.2288,-2.4556,.4727;-2.6688,-3.2934,.6538;2.2485,-1.8126,-2.22;2.1855,1.5333,-1.5578;2.4615,1.4513,-.6243;1.9502,2.4769,-1.6939;-.0969,-2.4586,4.838;.6708,-2.9274,5.1824;-.7873,-2.543,5.5038;.9714,3.9529,-1.6443;.0051,3.8581,-1.5653;1.1503,4.837,-1.9771;-.7056,-1.9802,-1.8437;-.7577,-1.0018,-1.8004;-1.2778,-2.3019,-1.1209;-2.6866,2.2854,1.0365;-3.2368,2.7722,1.6594;-3.1584,1.4412,.8273;2.1434,-1.8285,.8055;1.3344,-1.9424,1.3465;-4.5574,-.254,-.1126;2.4342,-.9113,.9635;-3.2492,-.9415,.3881;-.993,1.4943,1.574; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF87/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 CONF87 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 1449.2580114729 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) -0.0472104295 0.000000 4.434557 0.000000 7.055835 6.952469 0.000000 3.794364 3.493271 4.721073 0.000000 3.702070 2.520473 5.244281 0.976530 0.000000 4.245931 7.012464 4.573530 4.292082 5.000153 0.000000 3.871952 6.247077 4.014579 3.751791 4.364257 0.982016 0.000000 4.754633 3.899104 4.222935 0.985425 1.564779 4.676925 4.136710 0.000000 4.840540 7.783828 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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:1.3436,3.06,1.666;-2.9862,3.4998,.815;-.5338,-1.3835,-3.4833;-1.2755,.4542,.8017;-1.7981,1.2774,.8554;2.7467,-.3263,-.477;2.0651,.2454,-.8931;-1.8549,-.2024,.3498;3.5527,-.2974,-1.0319;-2.5592,2.8661,.2286;-1.7432,3.2962,-.1112;-.5263,-1.2644,-2.5275;-.1812,-.3631,-2.3416;.4508,.9404,-1.2606;-.1146,.7626,-.4695;2.7993,.2188,1.15;.0077,-3.0696,1.5406;.4746,-2.9436,.6328;.1221,-2.178,2.0707;-2.4974,-3.2759,.996;-3.0901,-4.0326,1.0047;-2.7954,-2.6389,.312;2.5894,.5771,2.049;3.3957,.5167,2.573;-.9751,-3.2377,1.3764;-2.7182,-1.2512,-.7806;-2.0963,-1.3518,-1.5272;-3.3713,-.5714,-1.0556;5.0058,-.3774,-2.056;5.3366,-1.1985,-2.4357;5.7191,.2645,-2.1348;-4.0375,1.0407,-1.3658;-3.6449,1.7964,-.8927;-4.9052,1.3127,-1.6782;.2373,-.8369,2.6658;-.3668,-.2558,2.1567;1.1138,-.4103,2.6108;-.0348,3.6259,-.563;.23,4.4546,-.9761;.5146,3.517,.2526;1.1593,-2.6086,-.6763;1.8395,-1.908,-.5939;1.3868,3.574,2.4776;.5776,-2.3209,-1.404;1.817,2.2195,1.8334;.3798,1.9058,-1.3707; 0.2810414 0.2384221 0.1890227 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= 8.02D-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= 920 918 920 920 920 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56982159165 -1147.59965259285 -0.029831001193 -1147.59979158592 -0.000138993072 -1147.59986082783 -0.000069241913 -1147.59987661897 -0.000015791143 -1147.59987691828 -0.000000299307 -1147.59987698824 -0.000000069960 -1147.59987699245 -0.000000004211 -1147.59987699261 -0.000000000159 -1147.59987699 9 1.143750209509e+03 -5.595538753568e+03 1.854977866023e+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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1.42150 1.42385 1.43356 1.44726 1.44921 1.45543 1.45772 1.46634 1.47617 1.49080 1.50342 1.50687 1.51362 1.52249 1.52850 1.53495 1.54434 1.55496 1.57001 1.57802 1.58601 1.60073 1.60491 1.61649 1.63017 1.63981 1.64678 1.65231 1.66624 1.67541 1.68455 1.69800 1.70949 1.74674 1.75956 1.77690 1.78643 1.79893 1.81969 1.83962 1.85869 1.86459 1.87697 1.90011 1.91365 1.93438 1.96824 1.98736 1.99634 2.01064 2.03828 2.05007 2.05978 2.06215 2.07738 2.08553 2.09877 2.11661 2.13383 2.15898 2.17474 2.17797 2.18212 2.20027 2.23086 2.23621 2.25995 2.27584 2.57103 2.59667 2.60218 2.61072 2.62059 2.62970 2.63511 2.64437 2.65126 2.66880 2.68202 2.68640 2.69698 2.71034 2.71801 2.72361 2.72656 2.73452 2.76204 2.77964 2.79388 2.82726 2.84642 2.86390 2.87753 2.89586 2.91246 2.92476 2.93817 2.95554 2.96417 2.98762 3.02440 3.03036 3.04375 3.05075 3.06087 3.07205 3.08149 3.09930 3.10237 3.10366 3.11109 3.11582 3.12938 3.13584 3.14808 3.16286 3.17012 3.17855 3.18605 3.19296 3.19532 3.20256 3.20745 3.21472 3.21860 3.22566 3.23102 3.23870 3.24635 3.24751 3.25478 3.26365 3.26763 3.27458 3.28073 3.29181 3.29616 3.30659 3.30938 3.31522 3.32063 3.32744 3.32827 3.33296 3.34451 3.34634 3.35800 3.36002 3.36547 3.37094 3.37724 3.38501 3.38802 3.39149 3.39478 3.40049 3.40831 3.42031 3.42540 3.43281 3.44546 3.45141 3.45818 3.46080 3.46999 3.48347 3.49155 3.50582 3.51313 3.51627 3.52453 3.53053 3.54928 3.57856 3.58229 3.65963 3.67587 3.70503 3.71877 3.72543 3.74740 3.77560 3.78385 3.80050 3.80313 3.81389 3.85186 3.86252 3.86835 3.87943 3.88372 3.88980 3.89300 3.90627 3.91638 3.92609 3.93193 3.94198 3.97028 3.98258 3.99024 3.99882 4.00632 4.01774 4.02540 4.03400 4.04288 4.05466 4.06470 4.06926 4.08981 4.09673 4.10097 4.10804 4.11516 4.13213 4.14329 4.17870 4.18769 4.18983 4.20656 4.21697 4.22804 4.24587 4.25172 4.26504 4.26877 4.27606 4.28595 4.29268 4.30167 4.32319 4.33761 4.34272 4.35968 4.37605 4.45595 4.51983 4.52481 4.52769 4.53372 4.53509 4.54689 4.54976 4.56712 4.60642 4.61192 4.62563 4.64170 4.64670 4.66257 4.67420 4.68916 4.70244 4.73171 4.73804 4.74846 4.75693 4.77042 4.77437 4.77831 4.78436 4.79335 4.79819 4.81692 4.81973 4.83779 4.88822 4.91599 4.93336 4.95080 4.97861 4.99469 5.00759 5.00954 5.03132 5.03376 5.04833 5.05026 5.05693 5.06332 5.07553 5.08382 5.09424 5.10554 5.11072 5.11123 5.11346 5.11931 5.12502 5.13072 5.13485 5.13593 5.14378 5.14965 5.15735 5.15894 5.16447 5.16581 5.17726 5.18317 5.18834 5.19245 5.20617 5.20919 5.21680 5.21909 5.22919 5.24145 5.24315 5.25380 5.25817 5.27426 5.27534 5.28875 5.29258 5.29364 5.29758 5.30550 5.30908 5.31856 5.32457 5.32793 5.33177 5.33672 5.34840 5.35455 5.35785 5.36205 5.36672 5.37609 5.38823 5.39395 5.40047 5.40253 5.41213 5.42402 5.43316 5.43604 5.43983 5.45285 5.45733 5.46082 5.46406 5.46866 5.47206 5.47358 5.47611 5.48009 5.48317 5.48625 5.48970 5.49134 5.49892 5.50917 5.51943 5.53956 5.54995 5.55591 5.55922 5.57812 5.58167 5.60834 5.61584 5.62063 5.62878 5.63646 5.64759 5.64918 5.66609 5.67077 5.67353 5.68353 5.69635 5.70656 5.70921 5.71021 5.73637 5.74431 5.74903 5.78281 5.78825 5.80407 5.81532 5.82991 5.86824 6.60356 6.64371 6.82486 6.83275 6.84443 6.84932 6.85610 6.86576 6.87473 6.88026 6.88427 6.88958 6.89587 6.90047 6.90299 6.91112 6.91689 6.92129 6.92228 6.93197 6.93247 6.94791 6.96145 6.96763 6.98857 6.99241 7.00562 7.02264 7.04416 7.06407 7.08767 14.21134 14.22860 14.23880 14.24009 14.24279 14.24656 14.24789 14.25495 14.26245 14.26818 14.26917 14.27189 14.27769 14.28108 14.29152 14.29686 14.30128 14.30323 14.30424 14.30989 14.31407 14.32417 14.32821 14.33029 14.33097 14.33928 14.34642 14.35418 14.35722 14.36110 14.36515 14.36742 14.37863 14.38249 14.39019 14.39445 14.39892 14.40405 14.40930 14.41481 14.42035 14.42349 14.43263 14.43563 14.45975 14.54250 14.55652 14.55699 14.56285 14.56540 14.57963 14.58203 14.58543 14.58960 14.59385 14.59594 14.60491 14.61333 14.61756 14.74029 14.77655 14.92793 14.92838 14.92938 14.93198 14.94091 14.95661 14.96314 14.96508 14.96796 14.97132 14.97194 14.97571 14.98839 14.98977 49.85333 49.87678 49.89408 49.89762 49.90566 49.90773 49.92443 49.92784 49.93787 49.95100 49.96220 49.97722 49.98844 49.99233 50.01875 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 -0.634557 0.256804 0.284361 -0.747089 0.357025 -0.875290 0.408399 0.400587 0.486541 -0.673069 0.409572 -0.656457 0.366128 -0.802111 0.490031 0.447200 -0.764246 0.564484 0.571467 -0.644081 0.258004 0.389470 -0.711824 0.268411 0.494156 -0.736004 0.348280 0.405444 -0.508133 0.245774 0.251880 -0.628723 0.380015 0.255792 -0.734928 0.380508 0.368856 -0.714152 0.274368 0.457779 -0.697608 0.370888 0.239938 0.344089 0.400756 0.351263 1.00000 2.4677 4.5375 -2.9435 5.9450 -23.2521 -53.4979 -73.9295 0.7755 -3.6735 8.6645 26.9744 -3.2714 -23.7030 0.7755 -3.6735 8.6645 142.6419 104.2815 -49.1217 -68.7471 10.9379 -78.9909 54.9637 16.9148 15.9359 21.4491 -1153.0507 -1812.5709 -1229.2128 -176.5782 -353.2699 155.4882 -0.9265 45.1938 180.2644 -646.2196 -422.5531 -533.7024 41.6187 -74.1741 3.8254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF87 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.599877 RMSD=5.715e-09 Dipole=-1.1659921,0.9212389,1.8062093 Quadrupole=0.3910001,-2.4662753,2.0752752,0.2750608,-6.548442,-18.9840649 PG=C01 [X(H31O15)] 0 -3.7208276699 -0.0854531693 0.3306832843 0 -2.4269578468 3.4639767345 -1.9915443171 0 3.0132654991 1.4066595913 1.8174250923 0 -0.40910388 0.6847495758 -1.3534992356 0 -0.9621866992 1.4500422297 -1.602572282 0 -0.2792854513 -1.7467646575 2.1810238826 0 -0.34770255 -0.7701545603 2.1041613144 0 0.5185997836 0.946181412 -1.5586352491 0 -0.25707314 -1.979572584 3.1316724946 0 -1.7377426033 3.1395441963 -1.4019592648 0 -2.1541544146 3.006779958 -0.5214592633 0 2.4392271994 0.9732357795 1.1767855413 0 1.509429736 1.1370556435 1.4501579761 0 -0.2759610244 0.8670278746 1.370217667 0 -0.3617510318 0.737684263 0.3939762842 0 -1.5486838246 -2.3253661638 1.1805421871 0 1.7493529919 -2.4580357095 -1.6238607957 0 1.9635508244 -2.2312310128 -0.6437162456 0 0.7224739527 -2.3239532739 -1.7523381192 0 2.9018886133 -0.6273360328 -3.0149069695 0 3.6869102977 -0.6489558227 -3.5691638364 0 2.8035225154 0.2684883773 -2.6272704769 0 -2.228819377 -2.4555787051 0.4726574284 0 -2.6688259556 -3.2934105807 0.6537990788 0 2.2485230997 -1.8126269068 -2.2199967194 0 2.1854805958 1.5332588155 -1.5578336651 0 2.4614619614 1.4513021156 -0.6243303708 0 1.9501888503 2.4768931828 -1.6938650316 0 -0.0968849973 -2.4585980767 4.8379687272 0 0.6708340117 -2.927386233 5.1824349824 0 -0.7873277002 -2.5430047008 5.5037587788 0 0.9714442503 3.952856441 -1.6443456969 0 0.0050578277 3.8581177735 -1.5652957502 0 1.1502573852 4.836987734 -1.9771237361 0 -0.7056427165 -1.9801866071 -1.843721795 0 -0.7577443622 -1.0018051995 -1.8003673901 0 -1.277753973 -2.3019175463 -1.120936342 0 -2.6866353059 2.2853565595 1.036493003 0 -3.2367806962 2.7721575063 1.6593991124 0 -3.1583857893 1.4412237477 0.8273310321 0 2.1434174054 -1.8285230092 0.8054894533 0 1.3343513965 -1.9423599856 1.3464772719 0 -4.5573768503 -0.2540059496 -0.1125796444 0 2.4341696377 -0.9113100796 0.9635450232 0 -3.2491968835 -0.9415285725 0.388120404 0 -0.9929614723 1.4943446788 1.5740394538