Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF102 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:.5611,.4567,4.0215;-4.1762,.6536,.7795;2.0633,-1.0327,.1563;2.1516,2.5008,-2.2597;2.5435,3.2884,-2.6441;-.3573,-1.7619,3.0407;.0228,-.9421,3.4714;2.4204,2.4729,-1.2996;-.0656,-2.5108,3.5671;-3.4398,.045,.6755;-3.3641,-.4629,1.5328;2.9474,-.7107,-.1248;3.6019,-1.3281,.2092;-3.0716,-1.2513,2.8887;-2.1357,-1.4943,3.0267;-.4294,.1698,.2867;.2273,-.5222,-3.2846;-.138,.4257,-2.9286;1.2665,-.4946,-3.1358;2.6517,-.2251,-2.8334;2.8806,-.4917,-1.9207;2.722,.7472,-2.8338;-.9149,1.0232,.2286;-1.8537,.7995,.4055;-.1817,-1.2647,-2.7676;-.8876,-2.3893,-1.738;-1.8632,-2.1793,-1.6256;-.8338,-3.2958,-2.0543;.5719,2.3174,2.0251;.2682,3.2006,2.2497;-.0746,1.9458,1.3778;.3944,-1.3606,.4648;-.0411,-1.9246,-.2041;.1373,-1.6623,1.3637;2.8341,2.1551,.2355;3.0424,1.2101,.2769;2.1511,2.308,.9064;-.4281,1.664,-2.3938;-.6783,1.5548,-1.4519;.4221,2.1591,-2.3961;-3.3649,-1.7853,-1.3513;-3.4941,-1.1105,-.6533;1.3338,.5407,4.5826;-3.9236,-1.5416,-2.092;.5997,1.1827,3.3644;-3.6075,-1.9988,3.1592; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521546/Gau-2842345.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521546/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF102/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 CONF102 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 1 1 1 2 3 3 4 4 4 6 6 6 6 8 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 23 23 23 25 26 26 27 29 29 29 29 32 32 35 35 38 38 41 41 7 43 45 10 12 32 5 8 40 7 9 15 34 35 11 24 42 14 13 21 15 46 23 32 18 19 25 38 20 21 22 24 31 39 26 27 28 41 30 31 37 45 33 34 36 37 39 40 42 44 1.5966 0.9587 0.9799 0.961 0.9819 1.7286 0.96 0.9974 1.7682 1.0011 0.9607 1.7984 1.7512 1.6213 0.9993 1.7771 1.7618 1.5955 0.9597 1.8104 0.9767 0.9587 0.9836 1.7471 1.0764 1.0502 0.9929 1.3797 1.4432 0.978 0.9749 0.9811 1.6965 1.7783 1.6802 1.0043 0.9615 1.5766 0.9606 0.9874 1.9353 1.7555 0.9774 0.9824 0.9685 0.9696 0.9807 0.9839 0.9794 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 43 5 5 8 7 7 7 9 9 15 2 2 2 11 11 24 3 3 13 11 11 15 18 18 19 19 19 21 16 16 16 24 24 31 25 25 27 30 30 30 31 31 37 3 3 3 16 16 33 8 8 36 18 18 39 4 27 27 42 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 40 41 41 41 43 45 45 8 40 40 9 15 34 15 34 34 11 24 42 24 42 42 13 21 21 15 46 46 19 25 25 21 22 22 24 31 39 31 39 39 27 28 28 31 37 45 37 45 45 16 33 34 33 34 34 36 37 37 39 40 40 38 42 44 44 123.3774 115.5518 107.2125 107.3657 121.7974 109.4162 106.6995 104.8865 104.9634 114.8648 118.9 105.2704 106.6872 115.5709 118.249 106.1736 108.4175 101.0309 107.667 106.8794 116.63 114.754 121.5016 107.5696 105.4111 110.282 110.7001 111.6744 104.7934 104.7995 105.2934 100.793 104.4547 118.407 111.4642 114.3106 109.6779 113.9496 106.7588 106.9917 113.4273 114.8919 98.8281 105.5004 115.1493 105.7182 114.6782 118.3134 103.0354 103.8196 109.4131 106.6596 116.3897 106.0073 109.0292 105.6062 106.189 160.4429 114.9507 118.9379 107.3662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 1 4 10 6 23 17 17 12 10 17 26 23 6 29 23 10 1 12 1 4 10 6 23 17 17 12 10 17 26 23 6 29 23 10 1 3 7 8 11 15 16 18 19 21 24 25 27 31 34 37 39 42 45 3 7 8 11 15 16 18 19 21 24 25 27 31 34 37 39 42 45 32 6 35 14 14 32 38 20 20 23 26 41 29 32 35 38 41 29 32 6 35 14 14 32 38 20 20 23 26 41 29 32 35 38 41 29 17 2 2 3 17 1 1 1 2 1 3 1 3 2 3 8 3 2 17 2 2 3 17 1 1 1 2 1 3 1 3 2 3 8 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.373 177.0511 174.0176 171.2121 177.9779 175.7684 174.7693 166.8152 178.3244 175.7752 175.6384 166.7065 172.5066 169.6396 176.3153 170.4291 173.9893 186.8866 176.8872 170.7225 178.2243 184.3078 178.047 172.6154 188.725 173.4059 167.3408 174.4077 179.4642 181.1305 167.4122 172.5267 167.3964 177.8057 185.7992 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 43 43 43 45 45 45 7 7 7 43 43 43 5 5 40 40 7 7 9 9 34 34 7 7 7 9 9 9 15 15 15 2 2 24 24 42 42 2 2 2 11 11 11 42 42 42 2 2 11 11 24 24 3 3 13 13 13 13 13 21 21 21 5 8 18 18 25 25 18 18 19 19 19 19 25 25 16 16 16 24 24 24 39 39 39 24 24 24 31 31 31 39 39 39 16 16 24 24 31 31 25 25 28 28 30 30 31 31 45 45 18 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 38 38 6 6 6 6 6 6 29 29 29 29 29 29 35 35 35 35 14 14 14 14 14 14 32 32 32 32 32 32 32 32 32 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 20 20 20 20 32 32 32 32 32 32 40 40 20 20 20 20 26 26 26 26 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 41 41 41 41 35 35 35 35 35 35 40 40 9 15 34 9 15 34 30 31 37 30 31 37 36 37 36 37 11 46 11 46 11 46 3 16 33 3 16 33 3 16 33 15 46 15 46 15 46 16 31 39 16 31 39 16 31 39 27 44 27 44 27 44 19 22 19 22 16 33 34 16 33 34 38 38 21 22 21 22 27 28 27 28 39 40 39 40 30 37 45 30 37 45 30 37 45 3 33 34 3 33 34 3 33 34 18 40 18 40 18 40 42 44 42 44 8 36 8 36 8 36 4 4 22.7832 146.0351 -104.8562 157.4009 -79.3471 29.7615 138.1066 21.2542 -84.9491 -81.0792 162.0684 55.8651 -135.6297 108.4289 87.2964 -28.645 87.0502 -135.2286 -154.8201 -17.0989 -22.098 115.6233 52.5084 -58.4641 -165.9037 -65.7033 -176.6759 75.8845 160.941 49.9685 -57.4711 -149.304 79.0695 -26.1583 -157.7849 80.1874 -51.4391 173.4142 65.246 -77.3612 54.0395 -54.1287 163.2641 -57.4368 -165.605 51.7878 156.3214 22.1116 -80.7967 144.9935 29.1025 -105.1073 3.0182 111.5622 124.4723 -126.9837 159.3735 -90.057 44.5699 -73.6198 36.9497 171.5766 161.6306 -72.1505 86.8927 -23.9176 -30.2137 -141.024 44.9153 165.6598 158.8534 -80.4021 -93.6336 18.445 23.9863 136.0649 -174.4108 67.5187 -49.1596 -62.2982 179.6312 62.953 76.6129 -41.4577 -158.1359 179.7837 58.6517 -55.197 -57.2381 -178.3702 67.7812 62.0023 -59.1298 -172.9785 22.2629 -87.7822 -89.2393 160.7156 129.3879 19.3428 -83.1701 45.6006 151.4338 -79.7954 -75.6077 171.0128 36.0987 -77.2808 145.7494 32.3699 -37.4927 78.2035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1466.5631864551 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= 1.07D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 44 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00063 0.00088 0.00232 0.00277 0.00286 0.00302 0.00309 0.00351 0.00381 0.00394 0.00450 0.00457 0.00505 0.00511 0.00612 0.00647 0.00767 0.00917 0.01020 0.01091 0.01151 0.01266 0.01462 0.01600 0.01687 0.01888 0.01993 0.02136 0.02268 0.02441 0.02765 0.02851 0.02991 0.03099 0.03138 0.03299 0.03470 0.03563 0.03771 0.03790 0.03907 0.04016 0.04049 0.04177 0.04256 0.04391 0.04546 0.04607 0.04747 0.04894 0.05059 0.05177 0.05314 0.05406 0.05454 0.05624 0.05662 0.05813 0.05878 0.05921 0.06082 0.06299 0.06498 0.06529 0.06597 0.06838 0.06959 0.07212 0.07342 0.07532 0.07548 0.07715 0.07876 0.07974 0.08101 0.08568 0.08831 0.08932 0.08982 0.09384 0.09802 0.10060 0.10525 0.10775 0.10832 0.11145 0.11233 0.11708 0.12205 0.12660 0.13336 0.13556 0.13678 0.14236 0.14421 0.15307 0.15401 0.17910 0.22363 0.33183 0.38366 0.40873 0.42707 0.45043 0.45775 0.46047 0.47049 0.47707 0.48245 0.48386 0.48800 0.49116 0.49923 0.50323 0.51012 0.51170 0.51404 0.52139 0.52704 0.53210 0.53596 0.55231 0.55312 0.55336 0.55407 0.55524 0.55678 0.55746 0.56415 0.57282 1.12640 -8.29496053e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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1.85536 1.83989 1.83756 1.80699 1.81021 2.05541 1.96119 1.96215 1.86936 2.04448 1.86924 1.87668 2.05403 2.10853 1.73796 1.87552 1.77084 1.84956 2.01097 1.99495 1.84793 1.84557 1.90058 1.92875 2.10224 1.85741 1.93416 1.86876 1.86190 2.78535 2.14005 2.20673 1.88597 2.96607 3.06323 3.03454 2.97337 2.95626 3.14421 3.06845 3.06714 2.87231 3.07201 3.06264 3.02492 2.85105 3.03030 2.94500 3.11257 2.93811 3.03807 3.28709 2.98505 2.92426 3.13147 3.19733 3.13303 2.98984 3.32133 3.05933 2.92133 3.01850 3.06339 3.15009 2.85963 2.98006 2.90959 3.12095 3.31266 -0.65911 1.67676 -2.81495 3.00532 -0.94199 0.84948 2.16567 0.01309 -1.77944 -0.55650 -2.70909 1.78156 -2.37532 1.79556 1.49826 -0.61404 1.35103 -1.98726 -2.72453 0.22037 -0.47710 2.46780 0.83929 -1.08366 -3.04259 -1.15914 -3.08209 1.24216 2.81633 0.89338 -1.06555 -2.54233 0.83333 -0.34680 3.02886 1.38975 -1.51777 2.96819 1.02981 -1.41590 0.87638 -1.06200 2.77548 -1.07007 -3.00846 0.82903 2.88775 0.08315 -1.18684 2.29175 0.67878 -2.12583 0.02566 1.95674 2.20949 -2.14261 2.63728 -1.65669 0.62374 -1.31279 0.67643 2.95685 2.78710 -1.30937 1.51804 -0.45024 -0.51443 -2.48271 0.74086 2.85685 2.69843 -1.46876 -1.60293 0.38739 0.44326 2.43358 -2.96345 1.16752 -0.61640 -0.98103 -3.13324 1.36603 1.42735 -0.72487 -2.50878 -3.10584 1.03283 -0.98097 -0.93853 -3.08305 1.18633 1.11552 -1.02900 -3.04281 0.37843 -1.59214 -1.56288 2.74974 2.28943 0.31886 -1.57753 1.13998 2.47145 -1.09423 -1.25830 2.93084 0.73049 -1.36355 2.63233 0.53829 -0.62534 1.44628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001421 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.753632e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 3 3 4 4 4 6 6 6 6 8 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 23 23 23 25 26 26 27 29 29 29 29 32 32 35 35 38 38 41 41 7 43 45 10 12 32 5 8 40 7 9 15 34 35 11 24 42 14 13 21 15 46 23 32 18 19 25 38 20 21 22 24 31 39 26 27 28 41 30 31 37 45 33 34 36 37 39 40 42 44 1.6692 0.9618 0.9803 0.9635 0.9835 1.7719 0.9631 0.9961 1.8214 0.9942 0.9636 1.8131 1.7962 1.6596 0.9918 1.8097 1.796 1.67 0.9632 1.8349 0.9781 0.9613 0.9837 1.7833 1.0607 1.0496 0.9929 1.4307 1.4581 0.9782 0.9791 0.9808 1.7405 1.8014 1.698 0.9975 0.9641 1.6334 0.9633 0.9873 1.9015 1.795 0.9781 0.9817 0.9727 0.9727 0.9811 0.9815 0.9796 0.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 43 5 5 8 7 7 7 9 9 15 2 2 2 11 11 24 3 3 13 11 11 15 18 18 19 19 19 21 16 16 16 24 24 31 25 25 27 30 30 30 31 31 37 3 3 3 16 16 33 8 8 36 18 18 39 4 27 27 42 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 40 41 41 41 43 45 45 8 40 40 9 15 34 15 34 34 11 24 42 24 42 42 13 21 21 15 46 46 19 25 25 21 22 22 24 31 39 31 39 39 27 28 28 31 37 45 37 45 45 16 33 34 33 34 34 36 37 37 39 40 40 38 42 44 44 126.0219 120.2764 107.361 107.7598 124.3819 105.8034 106.7052 111.8042 101.4127 117.6241 118.6537 99.5545 106.9288 118.1237 119.6992 105.1241 110.1117 95.7801 107.5461 107.9495 121.0691 122.7651 128.2817 108.0317 104.1606 110.1165 111.032 112.8862 106.3078 105.4197 105.2832 103.534 103.7213 117.7626 112.3711 112.4198 107.1219 117.142 107.0946 107.5295 117.6653 120.8327 99.5747 107.4745 101.4426 105.985 115.2213 114.2952 105.8771 105.741 108.8932 110.506 120.4496 106.4234 110.8223 107.0723 106.6792 159.5944 122.5989 126.4094 108.0696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 12 1 4 10 6 23 17 17 12 10 17 26 23 6 29 23 10 1 12 1 4 10 6 23 17 17 12 10 17 26 23 6 29 23 10 3 7 8 11 15 16 18 19 21 24 25 27 31 34 37 39 42 45 3 7 8 11 15 16 18 19 21 24 25 27 31 34 37 39 42 32 6 35 14 14 32 38 20 20 23 26 41 29 32 35 38 41 29 32 6 35 14 14 32 38 20 20 23 26 41 29 32 35 38 41 17 2 2 3 17 1 1 1 2 1 3 1 3 2 3 8 3 2 17 2 2 3 17 1 1 1 2 1 3 1 3 2 3 8 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.5005 173.8548 170.3717 169.3731 180.1656 175.7999 175.7446 164.5552 176.0142 175.4934 173.3256 163.3448 173.6231 168.7521 178.3311 168.334 174.067 188.3543 171.0433 167.5436 179.4273 183.1922 179.5127 171.3108 190.3032 175.299 167.3791 172.9462 175.534 180.4995 163.8452 170.7398 166.7103 178.7946 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 43 43 43 45 45 45 7 7 7 43 43 43 5 5 40 40 7 7 9 9 34 34 7 7 7 9 9 9 15 15 15 2 2 24 24 42 42 2 2 2 11 11 11 42 42 42 2 2 11 11 24 24 3 3 13 13 13 13 13 21 21 21 5 8 18 18 25 25 18 18 19 19 19 19 25 25 16 16 16 24 24 24 39 39 39 24 24 24 31 31 31 39 39 39 16 16 24 24 31 31 25 25 28 28 30 30 31 31 45 45 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 38 6 6 6 6 6 6 29 29 29 29 29 29 35 35 35 35 14 14 14 14 14 14 32 32 32 32 32 32 32 32 32 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 20 20 20 20 32 32 32 32 32 32 40 40 20 20 20 20 26 26 26 26 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 41 41 41 41 35 35 35 35 35 35 40 9 15 34 9 15 34 30 31 37 30 31 37 36 37 36 37 11 46 11 46 11 46 3 16 33 3 16 33 3 16 33 15 46 15 46 15 46 16 31 39 16 31 39 16 31 39 27 44 27 44 27 44 19 22 19 22 16 33 34 16 33 34 38 38 21 22 21 22 27 28 27 28 39 40 39 40 30 37 45 30 37 45 30 37 45 3 33 34 3 33 34 3 33 34 18 40 18 40 18 40 42 44 42 44 8 36 8 36 8 36 4 -37.7621 96.0763 -161.2899 172.1919 -53.9697 48.6641 124.1281 0.7566 -101.9429 -31.8474 -155.2189 102.0816 -136.0987 102.8795 85.8385 -35.1833 77.366 -113.8573 -156.1302 12.6466 -27.3744 141.4024 48.1027 -62.0863 -174.3196 -66.3983 -176.5873 71.1795 161.3988 51.2097 -61.0235 -145.633 47.7159 -19.8284 173.5205 79.679 -86.9722 170.0297 58.9689 -81.1549 50.1836 -60.8772 158.999 -61.3338 -172.3946 47.4816 165.4692 4.87 -68.011 131.3898 38.8779 -121.7214 1.4699 112.1186 126.5932 -122.7581 151.0938 -94.9254 35.7285 -75.215 38.7658 169.4197 159.6772 -75.0279 86.9889 -25.794 -29.457 -142.2399 42.4425 163.6829 154.6019 -84.1578 -91.8419 22.1957 25.389 139.4266 -169.8268 66.8843 -35.3069 -56.2482 -179.537 78.2717 81.7445 -41.5444 -143.7356 -177.9563 59.1671 -56.2113 -53.7789 -176.6555 67.9661 63.9081 -58.9685 -174.3469 21.6889 -91.2176 -89.5427 157.5508 131.1834 18.2768 -90.3589 65.2388 141.6217 -62.7806 -72.0821 167.9369 41.8611 -78.1199 150.8414 30.8604 -35.8229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0480404048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.5611,.4567,4.0215;-4.1762,.6536,.7795;2.0633,-1.0327,.1563;2.1516,2.5008,-2.2597;2.5435,3.2884,-2.6442;-.3573,-1.7619,3.0407;.0228,-.9421,3.4714;2.4204,2.4729,-1.2996;-.0656,-2.5108,3.5671;-3.4398,.0451,.6755;-3.3641,-.4629,1.5328;2.9474,-.7107,-.1248;3.6019,-1.3281,.2092;-3.0716,-1.2513,2.8887;-2.1357,-1.4943,3.0267;-.4294,.1698,.2867;.2273,-.5222,-3.2846;-.138,.4257,-2.9286;1.2665,-.4946,-3.1358;2.6517,-.2251,-2.8334;2.8806,-.4917,-1.9207;2.722,.7472,-2.8338;-.9149,1.0232,.2285;-1.8537,.7995,.4055;-.1817,-1.2647,-2.7676;-.8876,-2.3893,-1.738;-1.8632,-2.1793,-1.6256;-.8338,-3.2958,-2.0543;.5719,2.3174,2.0251;.2682,3.2006,2.2497;-.0746,1.9458,1.3778;.3944,-1.3606,.4648;-.0411,-1.9246,-.2041;.1373,-1.6623,1.3637;2.8341,2.1551,.2355;3.0424,1.2101,.2769;2.1511,2.308,.9064;-.4281,1.664,-2.3938;-.6783,1.5548,-1.4519;.4221,2.1591,-2.3961;-3.3649,-1.7853,-1.3513;-3.4941,-1.1105,-.6533;1.3338,.5407,4.5826;-3.9235,-1.5416,-2.092;.5997,1.1827,3.3644;-3.6075,-1.9988,3.1592; 0.000000 5.743843 0.000000 4.406248 6.493407 0.000000 6.794217 7.258877 4.281438 0.000000 7.508594 7.988682 5.171566 0.960024 0.000000 2.593826 5.052918 3.835534 7.249861 8.138707 0.000000 1.596574 5.236831 3.893902 7.016535 7.851860 1.001077 0.000000 5.986272 7.151825 3.812637 0.997444 1.577388 6.669902 6.338237 0.000000 3.066833 5.889053 4.283798 7.999013 8.889204 0.960692 1.574101 7.396070 0.000000 5.231828 0.960952 5.631680 6.775757 7.572317 4.284967 4.558603 6.643633 5.126243 0.000000 4.737815 1.572735 5.628213 7.320547 8.149813 3.605862 3.931807 7.078291 4.383181 0.999295 0.000000 4.924300 7.309264 0.981937 3.937708 4.743819 4.695350 4.641077 3.434155 5.093942 6.481367 6.530251 0.000000 5.192775 8.046819 1.567533 4.781156 5.529372 4.886781 4.858073 4.256710 5.111220 7.189454 7.143209 0.959680 0.000000 4.170978 3.049221 5.820760 8.238135 9.096763 2.766041 3.163884 7.846882 3.328971 2.591194 1.595543 6.752862 7.191680 0.000000 3.473999 3.718529 5.107284 7.892323 8.770878 1.798433 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0.3138890 0.2440775 0.1885901 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= 531 531 531 531 531 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= 1.08D-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= 530 529 529 530 530 MxSgAt= 46 MxSgA2= 46. 1 1.99666355e+00 -1.64355139e-01 6.95921051e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001266503 -0.000825956 -0.000567023 -0.002493297 0.001890183 0.000273658 -0.001777817 -0.001517542 0.001538821 -0.001151308 -0.002493381 -0.002026649 0.001369354 0.002807617 -0.001398215 -0.001622484 0.000638511 -0.001830748 0.000339208 -0.000699314 0.000820016 0.000916012 0.000978778 0.000549362 0.000812620 -0.002524188 0.001664508 0.001549338 -0.000211088 -0.001762665 -0.000764405 0.000547004 0.000450476 0.000910977 0.003990521 -0.002376825 0.002369253 -0.002199867 0.001606489 -0.000162427 0.001783853 -0.000996105 0.002559725 -0.001303491 0.001077925 0.000337055 -0.001494526 0.000262637 -0.000331938 -0.001047461 -0.001971699 0.000447886 -0.001861338 -0.000152804 -0.002111231 -0.000580671 0.000098922 0.001133343 -0.000345311 -0.000995150 0.000919984 -0.000083404 0.001287514 0.000473340 0.002396865 0.000184036 0.000433065 0.001401368 -0.001098625 -0.001379304 -0.000490831 0.000200188 0.000088709 0.000217472 -0.000376215 0.001783300 0.001018356 0.000434160 0.000032804 -0.000957500 0.000036990 0.000122178 -0.002970938 -0.000667124 0.002933973 -0.001167730 -0.000264124 -0.000879600 0.003177881 0.001040104 -0.001685253 0.000470972 -0.001086528 0.000756028 0.001787765 -0.000713914 -0.000876073 -0.001432500 -0.001034132 -0.000391206 -0.001280898 0.001151553 0.000494402 0.001186845 -0.001330186 0.000810314 -0.003873687 0.000680635 -0.002004128 0.000443507 0.003334818 -0.000967934 0.001688960 -0.000724004 -0.000278283 0.000598263 0.001343706 0.000331456 0.000778078 0.000321083 0.001542532 -0.001083483 0.000218130 -0.001240500 0.001967858 0.001762440 0.002411246 0.000601218 0.002728349 -0.002904628 0.000380206 -0.002430354 0.000550089 0.002283239 -0.001007321 -0.002139872 -0.002590216 0.001743890 0.003990521 0.001491649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55855514222 -1147.55855757531 -0.000002433085 -1147.55855757368 0.000000001627 -1147.55855760796 -0.000000034277 -1147.55855760913 -0.000000001167 -1147.55855760915 -0.000000000020 -1147.55855761 6 1.143863865767e+03 -5.613955515232e+03 1.863721171178e+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) PT50745.800S Tue Nov 5 12:36:13 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 -0.679695 0.309044 0.379314 -0.787883 0.326487 -0.755441 0.450486 0.422079 0.309735 -0.786567 0.467739 -0.720513 0.314768 -0.666889 0.384554 0.394259 -0.636789 0.454323 0.450845 -0.590315 0.369242 0.324421 -0.815593 0.448368 0.444249 -0.799139 0.469209 0.317997 -0.729208 0.298424 0.401838 -0.795833 0.378202 0.446964 -0.636457 0.329711 0.369354 -0.637058 0.374300 0.372622 -0.669650 0.402304 0.297753 0.295191 0.404515 0.298732 1.00000 -19.28039 -19.26788 -19.26060 -19.25828 -19.25546 -19.25334 -19.25297 -19.24687 -19.24630 -19.24390 -19.24284 -19.23676 -19.23672 -19.23622 -19.21773 -1.18808 -1.16016 -1.15486 -1.15118 -1.14779 -1.14552 -1.13950 -1.13275 -1.13166 -1.12788 -1.12751 -1.12545 -1.12341 -1.11594 -1.10249 -0.69899 -0.68417 -0.68003 -0.67568 -0.67395 -0.67155 -0.66860 -0.66746 -0.66349 -0.66079 -0.65813 -0.65706 -0.65470 -0.64835 -0.64574 -0.63380 -0.57177 -0.56358 -0.56149 -0.55015 -0.54615 -0.53596 -0.52701 -0.52202 -0.51520 -0.50907 -0.50591 -0.50359 -0.49743 -0.49220 -0.47825 -0.46852 -0.46019 -0.45841 -0.45444 -0.45342 -0.44856 -0.44608 -0.44237 -0.43890 -0.43736 -0.43682 -0.43472 -0.43367 -0.41663 -0.12587 -0.09611 -0.09220 -0.08651 -0.07261 -0.06323 -0.05537 -0.04759 -0.04464 -0.03251 -0.02730 -0.01879 -0.00856 -0.00614 -0.00054 0.00361 0.01180 0.01411 0.01615 0.02186 0.02577 0.02807 0.02953 0.03355 0.03891 0.05010 0.05111 0.05610 0.06102 0.06881 0.07170 0.07562 0.07765 0.07860 0.08470 0.08773 0.09335 0.09731 0.09823 0.10638 0.11154 0.11998 0.12283 0.12405 0.12603 0.12726 0.13167 0.13345 0.13879 0.14152 0.14503 0.15010 0.15183 0.15563 0.15820 0.16217 0.16427 0.16452 0.16558 0.16712 0.17398 0.17604 0.18061 0.18552 0.18968 0.19111 0.19293 0.19918 0.20543 0.21429 0.21660 0.22301 0.22895 0.23169 0.24202 0.24443 0.25901 0.26765 0.27501 0.29081 0.31395 0.32427 0.32917 0.34098 0.34182 0.34339 0.36133 0.36581 0.38009 0.38342 0.40411 0.40666 0.41089 0.41583 0.41795 0.41891 0.42824 0.43531 0.44417 0.44641 0.45496 0.46837 0.47525 0.47783 0.48439 0.48708 0.49015 0.49160 0.50170 0.50810 0.51565 0.51994 0.52619 0.53678 0.54487 0.55646 0.55841 0.57106 0.57218 0.58077 0.59565 0.63783 0.81669 0.82592 0.84177 0.85230 0.85536 0.85736 0.86244 0.86966 0.88026 0.88322 0.88645 0.89293 0.89597 0.89906 0.90246 0.90979 0.91678 0.92107 0.92524 0.92927 0.93787 0.94723 0.95051 0.95354 0.95796 0.96345 0.96687 0.97254 0.97431 0.98165 0.98234 0.98619 0.99546 1.00060 1.00375 1.00784 1.01344 1.01729 1.02004 1.02880 1.04005 1.05195 1.06382 1.07968 1.09124 1.10187 1.11301 1.13456 1.13615 1.14273 1.15253 1.15922 1.17262 1.17792 1.18126 1.19113 1.19567 1.19862 1.21445 1.22102 1.22373 1.22832 1.24477 1.25449 1.26101 1.27402 1.27531 1.28385 1.29125 1.29613 1.30188 1.31277 1.31478 1.33661 1.34724 1.35007 1.35970 1.36782 1.37031 1.38014 1.38645 1.38669 1.39061 1.40927 1.41403 1.42675 1.43670 1.44875 1.45371 1.45458 1.46309 1.47147 1.48266 1.49517 1.49673 1.51269 1.51655 1.53049 1.53634 1.54242 1.55380 1.56253 1.57056 1.57966 1.58835 1.59399 1.60692 1.61734 1.63578 1.64580 1.66118 1.67962 1.68352 1.69170 1.70272 1.73029 1.73435 1.74137 1.75608 1.77937 1.80208 1.89995 1.90452 1.90641 1.90948 1.91852 1.92543 1.92744 1.93368 1.94595 2.04429 2.08724 2.10799 2.12518 2.13466 2.14870 2.16129 2.16644 2.17297 2.17860 2.19265 2.20301 2.21528 2.22861 2.23993 2.25152 2.25571 2.26771 2.27678 2.29737 2.29913 2.32110 2.32903 2.34937 2.35317 2.35779 2.42646 2.43037 2.43512 2.44725 2.45165 2.45959 2.51394 2.54783 2.55585 2.55795 2.56324 2.56502 2.59376 2.59808 2.60225 2.61374 2.61763 2.62533 2.63126 2.66426 2.70240 2.71709 2.72735 2.74731 2.75970 2.77469 2.79236 2.82268 2.94523 2.95108 2.95927 2.96115 2.97120 2.97371 2.98201 2.98328 2.99067 2.99968 3.00614 3.01016 3.01754 3.01987 3.02803 3.03045 3.03168 3.03463 3.03752 3.03979 3.04416 3.05367 3.06169 3.06524 3.08680 3.09454 3.10903 3.12716 3.15143 3.17865 3.18052 3.18118 3.18619 3.18819 3.19734 3.20158 3.20913 3.21014 3.21483 3.21807 3.23721 3.24474 3.25174 3.26030 3.46435 3.56938 3.57810 3.58797 3.59386 3.59959 3.60709 3.61132 3.61976 3.63030 3.63357 3.64145 3.65171 3.66022 3.67398 3.74393 3.77018 3.77434 3.77828 3.78068 3.78683 3.79607 3.79988 3.80248 3.80865 3.81373 3.82614 3.83477 3.84212 3.84906 3.86757 4.83029 4.85063 4.85584 4.86498 4.87663 4.90791 4.91271 4.91292 4.92197 4.92331 4.93695 4.94615 5.00954 5.04350 5.06706 5.21820 5.23828 5.26825 5.27421 5.29299 5.30570 5.32617 5.33892 5.34742 5.35028 5.36082 5.37429 5.38834 5.42706 5.53298 5.54455 5.54955 5.54989 5.55293 5.55798 5.56039 5.56229 5.56793 5.57329 5.59874 5.60870 5.63339 5.64633 5.66321 5.68952 49.75576 49.76379 49.76927 49.78008 49.78192 49.79317 49.79914 49.80361 49.81293 49.82036 49.82284 49.82680 49.83664 49.85221 49.85515 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 -0.698671 0.309469 0.356467 -0.776044 0.331102 -0.736570 0.435680 0.414100 0.304609 -0.762242 0.448035 -0.699169 0.315173 -0.711260 0.402041 0.386569 -0.614177 0.449416 0.449295 -0.608101 0.370297 0.337525 -0.799850 0.450361 0.447553 -0.777734 0.457501 0.321352 -0.717406 0.304077 0.377407 -0.791396 0.388317 0.429195 -0.653701 0.338418 0.372628 -0.644752 0.370665 0.367787 -0.703365 0.412373 0.321184 0.310573 0.394935 0.320334 1.00000 2.62008920e+00 -3.66121715e-01 3.43835529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6596 -0.9306 0.8739 6.7809 -54.3998 -58.7727 -64.8030 1.9657 3.8385 0.2461 4.9254 0.5525 -5.4778 1.9657 3.8385 0.2461 110.3226 1.3012 14.9064 87.3676 -25.3950 -33.6604 37.0841 -23.4509 6.6716 -29.6739 -2354.1975 -1679.7066 -877.8219 70.9894 280.5826 -73.9584 26.3955 -26.9347 26.0400 -944.9805 -567.6077 -390.0392 -135.8488 -46.2772 65.9905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5585576 8.339E-9 1.037E-5 -0.0137203,-0.5516368,0.5653571,4.5315566,-0.6488064,-2.0317365 C01 [X(H31O15)] -1.405777 -1.0330856 2.0183311 0.000014792 0.000026814 0.000020123 0.000011615 -0.000004608 -0.000013104 -0.000006170 0.000000882 -0.000000054 0.000001869 -0.000001747 0.000001667 -0.000004619 -0.000006762 0.000005273 -0.000007054 -0.000002226 0.000011871 -0.000019887 -0.000002837 -0.000010792 -0.000003016 -0.000002891 -0.000006421 0.000002985 0.000005421 -0.000012518 -0.000001046 -0.000005567 0.000029990 -0.000001336 0.000003780 -0.000019728 -0.000003031 -0.000002463 -0.000000026 -0.000006588 0.000007425 -0.000004204 -0.000010529 0.000010718 -0.000005449 0.000007256 -0.000000572 0.000008476 0.000000796 0.000003339 -0.000007285 -0.000011312 0.000013232 0.000003379 0.000008541 -0.000026443 0.000005604 -0.000010160 0.000006427 -0.000001441 0.000006050 -0.000000844 0.000004093 -0.000000395 0.000002082 -0.000002491 -0.000002059 0.000002135 0.000005481 -0.000013090 -0.000009134 0.000000441 -0.000003131 0.000002593 -0.000011263 -0.000000479 0.000004417 -0.000010226 -0.000024676 -0.000021571 0.000006574 0.000022793 0.000008392 0.000001939 0.000004072 0.000011875 0.000000533 -0.000003586 -0.000003295 -0.000020327 -0.000006113 -0.000011466 -0.000003097 0.000022871 0.000017747 0.000036580 0.000017078 -0.000003202 0.000011832 -0.000005790 0.000004880 0.000000645 0.000003685 -0.000001669 -0.000004122 -0.000005488 -0.000006037 0.000000688 0.000007019 0.000002165 0.000002071 0.000005813 -0.000001392 -0.000004034 -0.000001975 0.000002139 0.000005860 0.000000062 -0.000002032 -0.000008689 0.000007823 0.000004088 -0.000004124 0.000027001 -0.000009334 -0.000017265 -0.000013534 0.000007171 0.000006237 -0.000005267 -0.000011999 -0.000015465 -0.000009113 0.000008343 0.000015906 -0.000005810 -0.000015521 -0.000004107 0.000013134 -0.000002453 0.000000971 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:1.0211,.3506,3.7764;-4.3097,.6935,.8267;2.0373,-1.0553,.2358;2.2016,2.5333,-2.3163;2.6104,3.3138,-2.7051;-.2983,-1.8506,3.0985;.1821,-1.0556,3.4529;2.4262,2.5241,-1.3458;.0226,-2.6119,3.5944;-3.5635,.1003,.6861;-3.4626,-.4379,1.5131;2.9199,-.7034,-.0179;3.5855,-1.2541,.408;-3.0201,-1.3524,2.8385;-2.0903,-1.5823,3.0364;-.5205,.1741,.3165;.29,-.5879,-3.3039;-.0979,.3326,-2.947;1.318,-.5292,-3.1007;2.69,-.1843,-2.7474;2.9251,-.446,-1.8346;2.7393,.7935,-2.7587;-.9877,1.0363,.2394;-1.934,.8327,.3975;-.1268,-1.346,-2.8167;-.8846,-2.4794,-1.8046;-1.8414,-2.209,-1.7253;-.873,-3.4005,-2.0895;.4949,2.4213,2.0229;.1849,3.2935,2.2891;-.1713,2.0469,1.3977;.3127,-1.3964,.4572;-.0885,-1.974,-.2225;.0803,-1.7425,1.346;2.704,2.1237,.2406;2.8954,1.1736,.3238;2.0445,2.3323,.9244;-.4039,1.619,-2.4008;-.6703,1.5439,-1.4596;.4252,2.144,-2.418;-3.3301,-1.5769,-1.4964;-3.538,-.9713,-.755;1.3411,.6328,4.6384;-4.0181,-1.4815,-2.1613;.8536,1.1589,3.2476;-3.5845,-1.8667,3.4224; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF102 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0211,.3507,3.7764;-4.3097,.6935,.8267;2.0373,-1.0553,.2358;2.2016,2.5333,-2.3163;2.6104,3.3138,-2.7051;-.2983,-1.8506,3.0985;.1821,-1.0556,3.4529;2.4262,2.5241,-1.3458;.0226,-2.6119,3.5944;-3.5635,.1003,.6861;-3.4626,-.4379,1.5131;2.9199,-.7034,-.0179;3.5855,-1.2541,.408;-3.0201,-1.3524,2.8385;-2.0903,-1.5823,3.0364;-.5205,.1741,.3165;.29,-.5879,-3.3039;-.0979,.3326,-2.947;1.318,-.5292,-3.1007;2.69,-.1843,-2.7474;2.9251,-.446,-1.8346;2.7393,.7935,-2.7587;-.9877,1.0363,.2394;-1.934,.8327,.3975;-.1268,-1.346,-2.8167;-.8845,-2.4794,-1.8046;-1.8414,-2.209,-1.7253;-.873,-3.4005,-2.0895;.4949,2.4213,2.0229;.1849,3.2935,2.2891;-.1713,2.0469,1.3977;.3127,-1.3964,.4572;-.0885,-1.974,-.2225;.0803,-1.7425,1.346;2.704,2.1237,.2406;2.8954,1.1736,.3238;2.0445,2.3323,.9244;-.4039,1.619,-2.4008;-.6703,1.5439,-1.4596;.4252,2.144,-2.418;-3.3301,-1.5769,-1.4964;-3.538,-.9713,-.755;1.3411,.6328,4.6384;-4.0181,-1.4815,-2.1613;.8536,1.1589,3.2476;-3.5845,-1.8667,3.4224; Optimization 14H2OH3O CONF102 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/CONF102/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 3 3 4 4 4 6 6 6 6 8 10 10 10 11 12 12 14 14 16 16 17 17 17 18 19 20 20 23 23 23 25 26 26 27 29 29 29 29 32 32 35 35 38 38 41 41 7 43 45 10 12 32 5 8 40 7 9 15 34 35 11 24 42 14 13 21 15 46 23 32 18 19 25 38 20 21 22 24 31 39 26 27 28 41 30 31 37 45 33 34 36 37 39 40 42 44 1.6692 0.9618 0.9803 0.9635 0.9835 1.7719 0.9631 0.9961 1.8214 0.9942 0.9636 1.8131 1.7962 1.6596 0.9918 1.8097 1.796 1.67 0.9632 1.8349 0.9781 0.9613 0.9837 1.7833 1.0607 1.0496 0.9929 1.4307 1.4581 0.9782 0.9791 0.9808 1.7405 1.8014 1.698 0.9975 0.9641 1.6334 0.9633 0.9873 1.9015 1.795 0.9781 0.9817 0.9727 0.9727 0.9811 0.9815 0.9796 0.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 43 5 5 8 7 7 7 9 9 15 2 2 2 11 11 24 3 3 13 11 11 15 18 18 19 19 19 21 16 16 16 24 24 31 25 25 27 30 30 30 31 31 37 3 3 3 16 16 33 8 8 36 18 18 39 4 27 27 42 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 40 41 41 41 43 45 45 8 40 40 9 15 34 15 34 34 11 24 42 24 42 42 13 21 21 15 46 46 19 25 25 21 22 22 24 31 39 31 39 39 27 28 28 31 37 45 37 45 45 16 33 34 33 34 34 36 37 37 39 40 40 38 42 44 44 126.0219 120.2764 107.361 107.7598 124.3819 105.8034 106.7052 111.8042 101.4127 117.6241 118.6537 99.5545 106.9288 118.1237 119.6992 105.1241 110.1117 95.7801 107.5461 107.9495 121.0691 122.7651 128.2817 108.0317 104.1606 110.1165 111.032 112.8862 106.3078 105.4197 105.2832 103.534 103.7213 117.7626 112.3711 112.4198 107.1219 117.142 107.0946 107.5295 117.6653 120.8327 99.5747 107.4745 101.4426 105.985 115.2213 114.2952 105.8771 105.741 108.8932 110.506 120.4496 106.4234 110.8223 107.0723 106.6792 159.5944 122.5989 126.4094 108.0696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 1 4 10 6 23 17 17 12 10 17 26 23 6 29 23 10 1 12 1 4 10 6 23 17 17 12 10 17 26 23 6 29 23 10 1 3 7 8 11 15 16 18 19 21 24 25 27 31 34 37 39 42 45 3 7 8 11 15 16 18 19 21 24 25 27 31 34 37 39 42 45 32 6 35 14 14 32 38 20 20 23 26 41 29 32 35 38 41 29 32 6 35 14 14 32 38 20 20 23 26 41 29 32 35 38 41 29 17 2 2 3 17 1 1 1 2 1 3 1 3 2 3 8 3 2 17 2 2 3 17 1 1 1 2 1 3 1 3 2 3 8 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5005 173.8548 170.3717 169.3731 180.1656 175.7999 175.7446 164.5552 176.0142 175.4934 173.3256 163.3448 173.6231 168.7521 178.3311 168.334 174.067 188.3543 171.0433 167.5436 179.4273 183.1922 179.5127 171.3108 190.3032 175.299 167.3791 172.9462 175.534 180.4995 163.8452 170.7398 166.7103 178.7946 189.8007 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 43 43 43 45 45 45 7 7 7 43 43 43 5 5 40 40 7 7 9 9 34 34 7 7 7 9 9 9 15 15 15 2 2 24 24 42 42 2 2 2 11 11 11 42 42 42 2 2 11 11 24 24 3 3 13 13 13 13 13 21 21 21 5 8 18 18 25 25 18 18 19 19 19 19 25 25 16 16 16 24 24 24 39 39 39 24 24 24 31 31 31 39 39 39 16 16 24 24 31 31 25 25 28 28 30 30 31 31 45 45 18 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 38 38 6 6 6 6 6 6 29 29 29 29 29 29 35 35 35 35 14 14 14 14 14 14 32 32 32 32 32 32 32 32 32 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 20 20 20 20 32 32 32 32 32 32 40 40 20 20 20 20 26 26 26 26 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 41 41 41 41 35 35 35 35 35 35 40 40 9 15 34 9 15 34 30 31 37 30 31 37 36 37 36 37 11 46 11 46 11 46 3 16 33 3 16 33 3 16 33 15 46 15 46 15 46 16 31 39 16 31 39 16 31 39 27 44 27 44 27 44 19 22 19 22 16 33 34 16 33 34 38 38 21 22 21 22 27 28 27 28 39 40 39 40 30 37 45 30 37 45 30 37 45 3 33 34 3 33 34 3 33 34 18 40 18 40 18 40 42 44 42 44 8 36 8 36 8 36 4 4 -37.7621 96.0763 -161.2899 172.1919 -53.9697 48.6641 124.1281 0.7566 -101.9429 -31.8474 -155.2189 102.0816 -136.0987 102.8795 85.8385 -35.1833 77.366 -113.8573 -156.1302 12.6466 -27.3744 141.4024 48.1027 -62.0863 -174.3196 -66.3983 -176.5873 71.1795 161.3988 51.2097 -61.0235 -145.633 47.7159 -19.8284 173.5205 79.679 -86.9722 170.0297 58.9689 -81.1549 50.1836 -60.8772 158.999 -61.3338 -172.3946 47.4816 165.4692 4.87 -68.011 131.3898 38.8779 -121.7214 1.4699 112.1186 126.5932 -122.7581 151.0938 -94.9254 35.7285 -75.215 38.7658 169.4197 159.6772 -75.0279 86.9889 -25.794 -29.457 -142.2399 42.4425 163.6829 154.6019 -84.1578 -91.8419 22.1957 25.389 139.4266 -169.8268 66.8843 -35.3069 -56.2482 -179.537 78.2717 81.7445 -41.5444 -143.7356 -177.9563 59.1671 -56.2113 -53.7789 -176.6555 67.9661 63.9081 -58.9685 -174.3469 21.6889 -91.2176 -89.5427 157.5508 131.1834 18.2768 -90.3589 65.2388 141.6217 -62.7806 -72.0821 167.9369 41.8611 -78.1199 150.8414 30.8604 -35.8229 82.8758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00016 0.00029 0.00042 0.00077 0.00084 0.00108 0.00171 0.00217 0.00256 0.00268 0.00295 0.00307 0.00328 0.00344 0.00372 0.00394 0.00419 0.00457 0.00462 0.00505 0.00545 0.00565 0.00615 0.00654 0.00697 0.00728 0.00747 0.00793 0.00815 0.00823 0.00867 0.00893 0.00935 0.00965 0.01022 0.01043 0.01086 0.01149 0.01165 0.01220 0.01245 0.01258 0.01308 0.01348 0.01393 0.01411 0.01460 0.01490 0.01495 0.01568 0.01583 0.01598 0.01658 0.01696 0.01741 0.01792 0.01835 0.01843 0.01880 0.01911 0.02023 0.02068 0.02089 0.02162 0.02216 0.02319 0.02440 0.02475 0.02597 0.02623 0.02688 0.02734 0.02864 0.03118 0.03338 0.03596 0.03646 0.03911 0.04114 0.04280 0.04330 0.04431 0.04649 0.04762 0.05333 0.05760 0.06151 0.06311 0.06700 0.07139 0.07380 0.07654 0.08118 0.08206 0.08652 0.08921 0.11487 0.12625 0.21595 0.26595 0.31948 0.35338 0.38689 0.40409 0.41070 0.42243 0.42736 0.42886 0.43807 0.44618 0.44752 0.45458 0.45522 0.45807 0.46240 0.46919 0.47264 0.47826 0.48176 0.48616 0.49532 0.53329 0.53453 0.53469 0.53580 0.53630 0.53673 0.54136 0.54218 0.54335 0.60702 Angle between quadratic step and forces= 82.66 degrees. 1 2 3 0.00188876 0.00000481 0.00000000 0.00000373 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.15432 1.81749 1.85254 1.82082 1.85846 3.34833 1.82000 1.88242 3.44189 1.87868 1.82091 3.42618 3.39428 3.13626 1.87432 3.41990 3.39393 3.15579 1.82013 3.46739 1.84829 1.81654 1.85901 3.37004 2.00442 1.98338 1.87632 2.70363 2.75547 1.84858 1.85022 1.85337 3.28910 3.40406 3.20876 1.88498 1.82198 3.08677 1.82030 1.86582 3.59334 3.39205 1.84841 1.85519 1.83821 1.83805 1.85403 1.85474 1.85118 1.81717 2.19950 2.09922 1.87380 1.88076 2.17087 1.84662 1.86236 1.95135 1.76999 2.05293 2.07090 1.73755 1.86626 2.06165 2.08914 1.83476 1.92181 1.67168 1.87703 1.88407 2.11305 2.14266 2.23894 1.88551 1.81794 1.92190 1.93787 1.97024 1.85542 1.83992 1.83754 1.80701 1.81028 2.05535 1.96125 1.96210 1.86963 2.04451 1.86915 1.87674 2.05365 2.10893 1.73791 1.87578 1.77051 1.84979 2.01099 1.99483 1.84790 1.84553 1.90055 1.92869 2.10224 1.85744 1.93421 1.86876 1.86190 2.78545 2.13975 2.20626 1.88617 2.96623 3.06306 3.03434 2.97355 2.95612 3.14448 3.06829 3.06732 2.87203 3.07203 3.06294 3.02510 2.85090 3.03030 2.94528 3.11247 2.93798 3.03804 3.28740 2.98527 2.92419 3.13160 3.19731 3.13309 2.98994 3.32142 3.05954 2.92132 3.01848 3.06365 3.15031 2.85964 2.97997 2.90964 3.12055 3.31265 -0.65907 1.67685 -2.81504 3.00532 -0.94195 0.84935 2.16644 0.01320 -1.77924 -0.55584 -2.70908 1.78166 -2.37537 1.79559 1.49816 -0.61406 1.35029 -1.98718 -2.72499 0.22072 -0.47777 2.46794 0.83955 -1.08361 -3.04245 -1.15887 -3.08203 1.24232 2.81694 0.89378 -1.06506 -2.54177 0.83280 -0.34607 3.02850 1.39066 -1.51795 2.96758 1.02920 -1.41642 0.87587 -1.06251 2.77506 -1.07048 -3.00885 0.82871 2.88798 0.08500 -1.18702 2.29318 0.67855 -2.12444 0.02566 1.95684 2.20947 -2.14253 2.63708 -1.65676 0.62358 -1.31275 0.67659 2.95693 2.78689 -1.30948 1.51824 -0.45019 -0.51412 -2.48255 0.74076 2.85681 2.69831 -1.46883 -1.60294 0.38739 0.44312 2.43345 -2.96404 1.16735 -0.61622 -0.98172 -3.13351 1.36610 1.42671 -0.72509 -2.50866 -3.10592 1.03266 -0.98107 -0.93862 -3.08322 1.18623 1.11541 -1.02919 -3.04293 0.37854 -1.59205 -1.56281 2.74978 2.28958 0.31899 -1.57706 1.13863 2.47176 -1.09573 -1.25807 2.93105 0.73061 -1.36345 2.63268 0.53862 -0.62523 1.44646 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00003 0.00003 -0.00070 -0.00002 0.00001 -0.00036 -0.00001 -0.00001 -0.00053 -0.00003 -0.00021 -0.00000 -0.00027 -0.00089 -0.00024 -0.00002 -0.00007 0.00004 0.00000 -0.00004 0.00040 -0.00009 -0.00001 -0.00005 0.00011 0.00008 -0.00001 0.00002 -0.00000 0.00085 0.00011 0.00041 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5.095007 5.147204 5.118679 4.387200 4.728085 8.103954 7.726505 7.825866 7.552276 6.750765 7.529748 4.993716 5.361963 7.851627 7.493421 7.661663 8.150704 3.279522 3.732954 3.845689 4.759976 5.698068 4.251057 4.839460 4.617780 4.144417 7.319039 6.485428 7.274213 8.021071 7.447604 0.000000 8.000463 3.707286 6.526576 7.404534 8.199288 6.452850 7.024436 7.631452 7.122757 3.288839 3.859936 7.303138 8.029210 5.100094 5.544634 4.594992 4.545778 4.390459 5.501280 6.857531 7.027625 7.155094 4.613717 4.030739 3.948418 3.307937 2.336117 3.684996 7.287414 7.763582 6.317765 5.061649 4.409462 5.400593 7.997137 7.811693 7.798836 4.767928 4.566586 5.740480 0.961604 1.571197 8.912210 0.000000 0.980322 5.721562 3.921100 5.887484 6.569942 3.225863 2.323197 5.043444 3.876864 5.214674 4.918099 4.289688 4.620519 4.634619 4.028064 3.383708 6.803712 6.321489 6.585317 6.412226 5.718053 6.305926 3.529116 3.999959 6.634073 6.463996 6.582996 7.228670 1.794998 2.433572 2.293740 3.822088 4.769154 3.554185 3.660152 3.566210 2.862173 5.804988 4.962646 5.766475 6.891493 6.312226 1.564838 7.743497 0.000000 5.123885 3.717292 6.512930 9.261296 10.137131 3.302250 3.853078 8.839927 3.687335 3.370014 2.387865 7.449635 7.802018 0.961271 1.569306 4.816676 7.867075 7.587032 8.268959 8.959228 8.487092 9.234386 5.030205 4.377327 7.152159 5.915000 5.445686 6.331376 6.081688 6.490069 5.573708 4.919620 5.051692 4.214035 8.098962 7.799674 7.453666 7.495143 6.630176 8.140860 4.933899 4.272557 5.655797 5.613795 5.374188 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:1.6844,-3.5451,.4133;3.2432,1.5032,-2.6397;-.8683,-.9454,1.9201;-3.841,-.406,-1.2878;-4.631,-.6205,-1.7952;2.8584,-1.5154,1.6574;2.5039,-2.3329,1.2165;-3.3521,-1.2561,-1.113;3.2181,-1.7929,2.5072;2.8409,1.4077,-1.7693;3.4938,.9235,-1.2009;-1.7491,-1.3704,2.0241;-1.7384,-1.862,2.8523;4.3671,.0105,-.1089;3.9431,-.5713,.5532;.512,-.0284,-.3851;-2.1662,2.5143,.455;-1.9722,2.1315,-.515;-2.7484,1.7707,.9128;-3.5593,.621,1.2959;-3.032,-.1011,1.6929;-3.9225,.2517,.4651;.4935,-.0205,-1.3686;1.3057,.4584,-1.6386;-1.3134,2.6513,.9448;.2391,2.7175,1.6292;.8502,3.0916,.9353;.3477,3.2553,2.4221;.2051,-2.6785,-1.7546;.3025,-3.0193,-2.6503;.3688,-1.7054,-1.7872;.558,-.0333,1.3976;.5734,.9068,1.6675;1.414,-.4478,1.6409;-2.3652,-2.4582,-.5339;-2.1268,-2.2862,.3934;-1.5375,-2.6808,-.9938;-1.8301,1.4299,-1.7537;-1.006,.8975,-1.7604;-2.5761,.7948,-1.8125;1.8009,3.5185,-.3226;2.2295,2.8599,-.9075;1.9413,-4.4711,.3732;1.7983,4.3653,-.7783;1.1837,-3.3448,-.4053;5.303,.0692,.1025; 0.3138890 0.2440775 0.1885901 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= 1.08D-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= 530 529 529 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55855760918 -1147.55855761 1 1.143863866966e+03 -5.613955472946e+03 1.863721127693e+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. 14052 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287269. 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= 6.16D+01 1.34D+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= 2.05D+00 1.40D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.76D-02 1.06D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.78D-05 4.66D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.87D-08 2.07D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 5.19D-11 3.99D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.36D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 3.43D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 774 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.761 1.214 131.572 0.882 -0.301 124.658 151.682 0.948 152.184 1.562 -0.785 154.243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17531.800S Tue Nov 5 13:13:27 2024 -19.28039 -19.26788 -19.26060 -19.25828 -19.25546 -19.25334 -19.25297 -19.24687 -19.24630 -19.24390 -19.24284 -19.23676 -19.23672 -19.23622 -19.21773 -1.18808 -1.16016 -1.15486 -1.15118 -1.14779 -1.14552 -1.13950 -1.13275 -1.13166 -1.12788 -1.12751 -1.12546 -1.12341 -1.11594 -1.10249 -0.69899 -0.68417 -0.68003 -0.67568 -0.67395 -0.67155 -0.66860 -0.66746 -0.66349 -0.66079 -0.65813 -0.65706 -0.65470 -0.64835 -0.64574 -0.63380 -0.57177 -0.56358 -0.56149 -0.55015 -0.54615 -0.53596 -0.52701 -0.52202 -0.51520 -0.50907 -0.50591 -0.50359 -0.49743 -0.49220 -0.47825 -0.46852 -0.46019 -0.45841 -0.45444 -0.45342 -0.44856 -0.44608 -0.44237 -0.43890 -0.43736 -0.43682 -0.43472 -0.43367 -0.41663 -0.12587 -0.09611 -0.09220 -0.08651 -0.07261 -0.06323 -0.05537 -0.04759 -0.04464 -0.03251 -0.02730 -0.01879 -0.00856 -0.00614 -0.00054 0.00361 0.01180 0.01411 0.01615 0.02186 0.02577 0.02807 0.02953 0.03355 0.03891 0.05010 0.05111 0.05610 0.06102 0.06881 0.07170 0.07562 0.07765 0.07860 0.08470 0.08773 0.09335 0.09731 0.09823 0.10638 0.11154 0.11998 0.12283 0.12405 0.12603 0.12726 0.13167 0.13345 0.13879 0.14152 0.14503 0.15010 0.15183 0.15563 0.15820 0.16217 0.16427 0.16452 0.16558 0.16712 0.17398 0.17604 0.18061 0.18552 0.18968 0.19111 0.19293 0.19918 0.20543 0.21429 0.21660 0.22301 0.22895 0.23169 0.24202 0.24443 0.25901 0.26765 0.27501 0.29081 0.31395 0.32427 0.32917 0.34098 0.34182 0.34339 0.36133 0.36581 0.38009 0.38342 0.40411 0.40666 0.41089 0.41583 0.41795 0.41891 0.42824 0.43531 0.44417 0.44641 0.45496 0.46837 0.47525 0.47783 0.48439 0.48708 0.49015 0.49160 0.50170 0.50810 0.51565 0.51994 0.52619 0.53678 0.54487 0.55646 0.55841 0.57106 0.57218 0.58077 0.59565 0.63783 0.81669 0.82592 0.84177 0.85230 0.85536 0.85736 0.86244 0.86966 0.88026 0.88322 0.88645 0.89293 0.89597 0.89906 0.90246 0.90979 0.91678 0.92107 0.92524 0.92927 0.93787 0.94723 0.95051 0.95354 0.95796 0.96345 0.96687 0.97254 0.97431 0.98165 0.98234 0.98619 0.99546 1.00060 1.00375 1.00784 1.01344 1.01729 1.02004 1.02880 1.04005 1.05195 1.06382 1.07968 1.09124 1.10187 1.11301 1.13456 1.13615 1.14273 1.15253 1.15922 1.17262 1.17792 1.18126 1.19113 1.19567 1.19862 1.21445 1.22102 1.22372 1.22832 1.24477 1.25449 1.26101 1.27402 1.27531 1.28385 1.29125 1.29613 1.30188 1.31277 1.31478 1.33661 1.34724 1.35007 1.35970 1.36782 1.37031 1.38014 1.38645 1.38669 1.39061 1.40927 1.41403 1.42675 1.43670 1.44875 1.45371 1.45458 1.46309 1.47147 1.48266 1.49517 1.49673 1.51269 1.51655 1.53049 1.53634 1.54242 1.55380 1.56253 1.57056 1.57966 1.58835 1.59399 1.60692 1.61734 1.63578 1.64580 1.66118 1.67962 1.68352 1.69170 1.70272 1.73029 1.73435 1.74137 1.75608 1.77937 1.80208 1.89995 1.90452 1.90641 1.90948 1.91852 1.92543 1.92744 1.93368 1.94595 2.04429 2.08724 2.10799 2.12518 2.13466 2.14870 2.16129 2.16644 2.17297 2.17860 2.19265 2.20301 2.21528 2.22861 2.23993 2.25152 2.25571 2.26771 2.27678 2.29737 2.29913 2.32110 2.32903 2.34937 2.35317 2.35779 2.42646 2.43037 2.43512 2.44725 2.45165 2.45959 2.51394 2.54783 2.55585 2.55795 2.56324 2.56502 2.59376 2.59808 2.60225 2.61374 2.61763 2.62533 2.63126 2.66426 2.70240 2.71709 2.72735 2.74731 2.75970 2.77469 2.79236 2.82268 2.94523 2.95108 2.95927 2.96115 2.97120 2.97371 2.98201 2.98328 2.99067 2.99968 3.00614 3.01016 3.01754 3.01987 3.02803 3.03045 3.03168 3.03463 3.03752 3.03979 3.04416 3.05367 3.06169 3.06524 3.08680 3.09454 3.10903 3.12716 3.15143 3.17865 3.18052 3.18118 3.18619 3.18819 3.19734 3.20158 3.20913 3.21014 3.21483 3.21807 3.23721 3.24474 3.25174 3.26030 3.46435 3.56938 3.57810 3.58797 3.59385 3.59959 3.60709 3.61132 3.61976 3.63030 3.63357 3.64145 3.65171 3.66022 3.67398 3.74393 3.77018 3.77434 3.77828 3.78068 3.78683 3.79607 3.79988 3.80248 3.80865 3.81373 3.82614 3.83477 3.84212 3.84906 3.86757 4.83029 4.85063 4.85584 4.86498 4.87663 4.90791 4.91271 4.91292 4.92197 4.92331 4.93695 4.94615 5.00954 5.04350 5.06706 5.21820 5.23828 5.26825 5.27421 5.29299 5.30570 5.32617 5.33892 5.34742 5.35028 5.36082 5.37429 5.38834 5.42706 5.53298 5.54455 5.54955 5.54989 5.55293 5.55798 5.56039 5.56229 5.56793 5.57329 5.59874 5.60870 5.63339 5.64633 5.66321 5.68952 49.75576 49.76379 49.76927 49.78008 49.78192 49.79317 49.79914 49.80361 49.81293 49.82036 49.82284 49.82680 49.83664 49.85221 49.85515 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 -0.698672 0.309469 0.356467 -0.776044 0.331103 -0.736570 0.435680 0.414101 0.304609 -0.762242 0.448035 -0.699169 0.315173 -0.711260 0.402040 0.386569 -0.614177 0.449416 0.449295 -0.608102 0.370297 0.337525 -0.799850 0.450361 0.447553 -0.777734 0.457501 0.321352 -0.717406 0.304077 0.377407 -0.791396 0.388317 0.429195 -0.653701 0.338418 0.372628 -0.644752 0.370665 0.367787 -0.703365 0.412373 0.321184 0.310573 0.394935 0.320334 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 0.017448 -0.030841 0.003719 -0.004738 -0.027529 0.011115 0.732087 0.099720 0.037080 0.001119 -0.035922 0.026116 0.057345 0.093700 0.019580 1.00000 2.62008882e+00 -3.66122398e-01 3.43835263e-01 1.34760900e+02 1.21418411e+00 1.31571562e+02 8.81843309e-01 -3.01325872e-01 1.24657820e+02 -2.6162 0.0003 0.0004 0.0007 2.7534 3.0844 17.4976 29.5182 38.0520 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 17.4904 29.5175 38.0512 43.8060 50.7465 57.1026 66.4944 67.9245 71.9266 76.1244 78.0494 81.9392 83.1204 89.1108 90.3424 102.4582 108.7359 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF102/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 CONF102 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 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6.512930 9.261296 10.137131 3.302250 3.853078 8.839927 3.687335 3.370014 2.387865 7.449635 7.802018 0.961271 1.569306 4.816676 7.867075 7.587032 8.268959 8.959228 8.487092 9.234386 5.030205 4.377327 7.152159 5.915000 5.445686 6.331376 6.081688 6.490069 5.573708 4.919620 5.051692 4.214035 8.098962 7.799674 7.453666 7.495143 6.630176 8.140860 4.933899 4.272557 5.655797 5.613795 5.374188 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:1.6844,-3.5451,.4133;3.2432,1.5032,-2.6397;-.8683,-.9454,1.9201;-3.841,-.406,-1.2878;-4.631,-.6205,-1.7952;2.8584,-1.5154,1.6574;2.5039,-2.3329,1.2165;-3.3521,-1.2561,-1.113;3.2181,-1.7929,2.5072;2.8409,1.4077,-1.7693;3.4938,.9235,-1.2009;-1.7491,-1.3704,2.0241;-1.7384,-1.862,2.8523;4.3671,.0105,-.1089;3.9431,-.5713,.5532;.512,-.0284,-.3851;-2.1662,2.5143,.455;-1.9722,2.1315,-.515;-2.7484,1.7707,.9128;-3.5593,.621,1.2959;-3.032,-.1011,1.6929;-3.9225,.2517,.4651;.4935,-.0205,-1.3686;1.3057,.4584,-1.6386;-1.3134,2.6513,.9448;.2391,2.7175,1.6292;.8502,3.0916,.9353;.3477,3.2553,2.4221;.2051,-2.6785,-1.7546;.3025,-3.0193,-2.6503;.3688,-1.7054,-1.7872;.558,-.0333,1.3976;.5734,.9068,1.6675;1.414,-.4478,1.6409;-2.3652,-2.4582,-.5339;-2.1268,-2.2862,.3934;-1.5375,-2.6808,-.9938;-1.8301,1.4299,-1.7537;-1.006,.8975,-1.7604;-2.5761,.7948,-1.8125;1.8009,3.5185,-.3226;2.2295,2.8599,-.9075;1.9413,-4.4711,.3732;1.7983,4.3653,-.7783;1.1837,-3.3448,-.4053;5.303,.0692,.1025; 0.3138890 0.2440775 0.1885901 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= 1.08D-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= 530 529 529 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55855760917 -1147.55855761 1 1.143863864028e+03 -5.613955476992e+03 1.863721134678e+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. PT142.900S Tue Nov 5 13:13:46 2024 -19.28039 -19.26788 -19.26060 -19.25828 -19.25546 -19.25334 -19.25297 -19.24687 -19.24630 -19.24390 -19.24284 -19.23676 -19.23672 -19.23622 -19.21773 -1.18808 -1.16016 -1.15486 -1.15118 -1.14779 -1.14552 -1.13950 -1.13275 -1.13166 -1.12788 -1.12751 -1.12545 -1.12341 -1.11594 -1.10249 -0.69899 -0.68417 -0.68003 -0.67568 -0.67395 -0.67155 -0.66860 -0.66746 -0.66349 -0.66079 -0.65813 -0.65706 -0.65470 -0.64835 -0.64574 -0.63380 -0.57177 -0.56358 -0.56149 -0.55015 -0.54615 -0.53596 -0.52701 -0.52202 -0.51520 -0.50907 -0.50591 -0.50359 -0.49743 -0.49220 -0.47825 -0.46852 -0.46019 -0.45841 -0.45444 -0.45342 -0.44856 -0.44608 -0.44237 -0.43890 -0.43736 -0.43682 -0.43472 -0.43367 -0.41663 -0.12587 -0.09611 -0.09220 -0.08651 -0.07261 -0.06323 -0.05537 -0.04759 -0.04464 -0.03251 -0.02730 -0.01879 -0.00856 -0.00614 -0.00054 0.00361 0.01180 0.01411 0.01615 0.02186 0.02577 0.02807 0.02953 0.03355 0.03891 0.05010 0.05111 0.05610 0.06102 0.06881 0.07170 0.07562 0.07765 0.07860 0.08470 0.08773 0.09335 0.09731 0.09823 0.10638 0.11154 0.11998 0.12283 0.12405 0.12603 0.12726 0.13167 0.13345 0.13879 0.14152 0.14503 0.15010 0.15183 0.15563 0.15820 0.16217 0.16427 0.16452 0.16558 0.16712 0.17398 0.17604 0.18061 0.18552 0.18968 0.19111 0.19293 0.19918 0.20543 0.21429 0.21660 0.22301 0.22895 0.23169 0.24202 0.24443 0.25901 0.26765 0.27501 0.29081 0.31395 0.32427 0.32917 0.34098 0.34182 0.34339 0.36133 0.36581 0.38009 0.38342 0.40411 0.40666 0.41089 0.41583 0.41795 0.41891 0.42824 0.43531 0.44417 0.44641 0.45496 0.46837 0.47525 0.47783 0.48439 0.48708 0.49015 0.49160 0.50170 0.50810 0.51565 0.51994 0.52619 0.53678 0.54487 0.55646 0.55841 0.57106 0.57218 0.58077 0.59565 0.63783 0.81669 0.82592 0.84177 0.85230 0.85536 0.85736 0.86244 0.86966 0.88026 0.88322 0.88645 0.89293 0.89597 0.89906 0.90246 0.90979 0.91678 0.92107 0.92524 0.92927 0.93787 0.94723 0.95051 0.95354 0.95796 0.96345 0.96687 0.97254 0.97431 0.98165 0.98234 0.98619 0.99546 1.00060 1.00375 1.00784 1.01344 1.01729 1.02004 1.02880 1.04005 1.05195 1.06382 1.07968 1.09124 1.10187 1.11301 1.13456 1.13615 1.14273 1.15253 1.15922 1.17262 1.17792 1.18126 1.19113 1.19567 1.19862 1.21445 1.22102 1.22373 1.22832 1.24477 1.25449 1.26101 1.27402 1.27531 1.28385 1.29125 1.29613 1.30188 1.31277 1.31478 1.33661 1.34724 1.35007 1.35970 1.36782 1.37031 1.38014 1.38645 1.38669 1.39061 1.40927 1.41403 1.42675 1.43670 1.44875 1.45371 1.45458 1.46309 1.47147 1.48266 1.49517 1.49673 1.51269 1.51655 1.53049 1.53634 1.54242 1.55380 1.56253 1.57056 1.57966 1.58835 1.59399 1.60692 1.61734 1.63578 1.64580 1.66118 1.67962 1.68352 1.69170 1.70272 1.73029 1.73435 1.74137 1.75608 1.77937 1.80208 1.89995 1.90452 1.90641 1.90948 1.91852 1.92543 1.92744 1.93368 1.94595 2.04429 2.08724 2.10799 2.12518 2.13466 2.14870 2.16129 2.16644 2.17297 2.17860 2.19265 2.20301 2.21528 2.22861 2.23993 2.25152 2.25571 2.26771 2.27678 2.29737 2.29913 2.32110 2.32903 2.34937 2.35317 2.35779 2.42646 2.43037 2.43512 2.44725 2.45165 2.45959 2.51394 2.54783 2.55585 2.55795 2.56324 2.56502 2.59376 2.59808 2.60225 2.61374 2.61763 2.62533 2.63126 2.66426 2.70240 2.71709 2.72735 2.74731 2.75970 2.77469 2.79236 2.82268 2.94523 2.95108 2.95927 2.96115 2.97120 2.97371 2.98201 2.98328 2.99067 2.99968 3.00614 3.01016 3.01754 3.01987 3.02803 3.03045 3.03168 3.03463 3.03752 3.03979 3.04416 3.05367 3.06169 3.06524 3.08680 3.09454 3.10903 3.12716 3.15143 3.17865 3.18052 3.18118 3.18619 3.18819 3.19734 3.20158 3.20913 3.21014 3.21483 3.21807 3.23721 3.24474 3.25174 3.26030 3.46435 3.56938 3.57810 3.58797 3.59386 3.59959 3.60709 3.61132 3.61976 3.63030 3.63357 3.64145 3.65171 3.66022 3.67398 3.74393 3.77018 3.77434 3.77828 3.78068 3.78683 3.79607 3.79988 3.80248 3.80865 3.81373 3.82614 3.83477 3.84212 3.84906 3.86757 4.83029 4.85063 4.85584 4.86498 4.87663 4.90791 4.91271 4.91292 4.92197 4.92331 4.93695 4.94615 5.00954 5.04350 5.06706 5.21820 5.23828 5.26825 5.27421 5.29299 5.30570 5.32617 5.33892 5.34742 5.35028 5.36082 5.37429 5.38834 5.42706 5.53298 5.54455 5.54955 5.54989 5.55293 5.55798 5.56039 5.56229 5.56793 5.57329 5.59874 5.60870 5.63339 5.64633 5.66321 5.68952 49.75576 49.76379 49.76927 49.78008 49.78192 49.79317 49.79914 49.80361 49.81293 49.82036 49.82284 49.82680 49.83664 49.85221 49.85515 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 -0.698671 0.309469 0.356467 -0.776043 0.331102 -0.736570 0.435680 0.414100 0.304609 -0.762242 0.448035 -0.699169 0.315173 -0.711260 0.402041 0.386569 -0.614177 0.449416 0.449295 -0.608102 0.370297 0.337525 -0.799850 0.450361 0.447553 -0.777734 0.457501 0.321352 -0.717406 0.304077 0.377407 -0.791396 0.388317 0.429195 -0.653701 0.338419 0.372628 -0.644752 0.370665 0.367787 -0.703365 0.412372 0.321184 0.310573 0.394935 0.320334 1.00000 6.6596 -0.9306 0.8739 6.7809 -54.3998 -58.7726 -64.8030 1.9657 3.8385 0.2461 4.9254 0.5525 -5.4778 1.9657 3.8385 0.2461 110.3226 1.3012 14.9064 87.3676 -25.3950 -33.6604 37.0841 -23.4509 6.6716 -29.6739 -2354.1975 -1679.7065 -877.8218 70.9893 280.5826 -73.9585 26.3955 -26.9347 26.0400 -944.9805 -567.6077 -390.0391 -135.8488 -46.2772 65.9905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF102 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5585576 RMSD=3.073e-09 Dipole=-1.4057771,-1.033086,2.0183308 Quadrupole=-0.0137223,-0.5516382,0.5653605,4.5315557,-0.6488071,-2.0317366 PG=C01 [X(H31O15)] 0 1.0211410293 0.3506498967 3.7763911572 0 -4.3096508061 0.6935179518 0.8267006583 0 2.0373112231 -1.0553319704 0.2358071794 0 2.2015528177 2.5332903661 -2.3162752408 0 2.6103893549 3.3138367643 -2.7050705027 0 -0.2982660171 -1.8505860658 3.0985030979 0 0.1820715987 -1.0555987284 3.4529195031 0 2.4261746432 2.5241062985 -1.3458395899 0 0.0225953649 -2.6119071994 3.5944162675 0 -3.5635246689 0.1002830328 0.6860930595 0 -3.4626011552 -0.4378858022 1.513103838 0 2.9198946744 -0.7033968381 -0.0179117379 0 3.5854892732 -1.2540941609 0.4080171966 0 -3.0201286472 -1.3523845749 2.8385150907 0 -2.0902875792 -1.5822947383 3.0364016096 0 -0.5204680052 0.1740678696 0.3164609218 0 0.2900056659 -0.5878565305 -3.3038695802 0 -0.0979436676 0.3325862309 -2.9470031755 0 1.3180438446 -0.5292165458 -3.1007036649 0 2.6900300744 -0.184281103 -2.7473978036 0 2.9251102285 -0.4460398028 -1.834630817 0 2.7392962654 0.793505585 -2.7586783621 0 -0.9877053475 1.0363360937 0.2393838878 0 -1.9339617532 0.832664825 0.3975309959 0 -0.1268389416 -1.3459693064 -2.8166631719 0 -0.8845503991 -2.4794410152 -1.8045760554 0 -1.8413977643 -2.208981177 -1.7253449731 0 -0.8730248248 -3.4004582811 -2.0894932364 0 0.49488968 2.4212518875 2.0228802343 0 0.1849083873 3.2935378805 2.2891434145 0 -0.1713332745 2.0469439204 1.3976604685 0 0.31273588 -1.3963747527 0.4572060057 0 -0.0885161065 -1.974048579 -0.2225261121 0 0.0802899052 -1.7424821314 1.3460012859 0 2.7040136126 2.1237124195 0.2406281068 0 2.895410326 1.1736201441 0.3237952575 0 2.0444764691 2.3322624124 0.9244219326 0 -0.4039486319 1.6190426811 -2.4008455104 0 -0.6703035171 1.5439338627 -1.4595768927 0 0.425183528 2.1439798844 -2.4179560007 0 -3.3300749313 -1.5768802435 -1.4963569424 0 -3.5379844219 -0.9712819109 -0.7549758556 0 1.3410956366 0.6328409361 4.6383700609 0 -4.0181306414 -1.4815131709 -2.1613125889 0 0.8535807889 1.1589343655 3.2475888781 0 -3.5845493329 -1.8666761157 3.4224453433 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0211,.3507,3.7764;-4.3097,.6935,.8267;2.0373,-1.0553,.2358;2.2016,2.5333,-2.3163;2.6104,3.3138,-2.7051;-.2983,-1.8506,3.0985;.1821,-1.0556,3.4529;2.4262,2.5241,-1.3458;.0226,-2.6119,3.5944;-3.5635,.1003,.6861;-3.4626,-.4379,1.5131;2.9199,-.7034,-.0179;3.5855,-1.2541,.408;-3.0201,-1.3524,2.8385;-2.0903,-1.5823,3.0364;-.5205,.1741,.3165;.29,-.5879,-3.3039;-.0979,.3326,-2.947;1.318,-.5292,-3.1007;2.69,-.1843,-2.7474;2.9251,-.446,-1.8346;2.7393,.7935,-2.7587;-.9877,1.0363,.2394;-1.934,.8327,.3975;-.1268,-1.346,-2.8167;-.8845,-2.4794,-1.8046;-1.8414,-2.209,-1.7253;-.873,-3.4005,-2.0895;.4949,2.4213,2.0229;.1849,3.2935,2.2891;-.1713,2.0469,1.3977;.3127,-1.3964,.4572;-.0885,-1.974,-.2225;.0803,-1.7425,1.346;2.704,2.1237,.2406;2.8954,1.1736,.3238;2.0445,2.3323,.9244;-.4039,1.619,-2.4008;-.6703,1.5439,-1.4596;.4252,2.144,-2.418;-3.3301,-1.5769,-1.4964;-3.538,-.9713,-.755;1.3411,.6328,4.6384;-4.0181,-1.4815,-2.1613;.8536,1.1589,3.2476;-3.5845,-1.8667,3.4224; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF102/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 CONF102 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 1458.8590815634 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) -0.0471608861 0.000000 6.102096 0.000000 3.942730 6.609959 0.000000 6.578592 7.460485 4.406621 0.000000 7.301749 8.199173 5.297812 0.963100 0.000000 2.654394 5.265431 3.779203 7.401844 8.295360 0.000000 1.669193 5.489263 3.713721 7.088162 7.931553 0.994153 0.000000 5.738927 7.310426 3.932582 0.996135 1.582756 6.805343 6.393620 0.000000 3.131605 6.111828 4.214530 8.133707 9.027439 0.963583 1.570844 7.520768 0.000000 5.534599 0.963536 5.736512 6.940451 7.742360 4.504168 4.798008 6.773490 5.354865 0.000000 5.084113 1.571215 5.679944 7.454842 8.291540 3.810804 4.174697 7.185029 4.604870 0.991846 0.000000 4.371843 7.411550 0.983456 4.034183 4.843014 4.624353 4.434680 3.524759 5.008560 6.570864 6.568924 0.000000 4.527364 8.142587 1.570356 4.866347 5.613210 4.762150 4.571005 4.323751 4.969005 7.281488 7.180738 0.963171 0.000000 4.484618 3.145788 5.695615 8.302788 9.176475 2.779269 3.274089 7.886585 3.378750 2.653006 1.669972 6.623008 7.039259 0.000000 3.736957 3.871392 5.015784 8.000568 8.890049 1.813058 2.369496 7.514320 2.415731 3.244294 2.348053 5.933230 6.263431 0.978071 0.000000 3.791946 3.858507 2.839043 4.461684 5.365638 3.447950 3.441368 4.119299 4.336077 3.066311 3.234593 3.566209 4.348208 3.865115 3.598225 0.000000 7.179516 6.313507 3.975037 3.790899 4.578859 6.552170 6.773820 4.252224 7.194070 5.589547 6.108010 4.210366 5.008212 7.019286 6.844979 3.787372 0.000000 6.815916 5.666532 4.076262 3.244781 4.035028 6.430748 6.554729 3.706435 7.174590 5.026291 5.639779 4.331303 5.228900 6.697053 6.590701 3.294519 1.060695 0.000000 6.939506 6.970691 3.453469 3.282509 4.073787 6.541303 6.672143 3.691921 7.130247 6.210138 6.644556 3.478487 4.240033 7.400788 7.098574 3.943571 1.049561 1.664737 0.000000 6.755084 7.908239 3.175576 2.794579 3.499280 6.773555 6.744849 3.060939 7.295696 7.139803 7.488061 2.787905 3.450071 8.072967 7.632707 4.452296 2.496528 2.842497 1.458133 0.000000 5.978577 7.792499 2.333696 3.103534 3.872129 6.057946 5.987822 3.051167 6.526111 6.982471 7.211813 1.834865 2.473565 7.616142 7.083237 4.108983 3.020356 3.313983 2.047565 0.978225 0.000000 6.771655 7.909020 3.588583 1.873964 2.524195 7.108064 6.967247 2.255912 7.703188 7.216132 7.630726 3.128120 3.864799 8.312905 7.908999 4.523964 2.864336 2.880598 1.971429 0.979092 1.557197 0.000000 4.125051 3.390839 3.677746 4.352428 5.177172 4.121190 4.008913 4.047341 5.058323 2.776795 3.149730 4.285115 5.117482 4.073354 3.987007 0.983747 4.101852 3.382307 4.350129 4.892495 4.670022 4.789351 0.000000 4.514606 2.418149 4.400193 5.230617 6.036015 4.143741 4.168757 4.991103 5.090508 1.809731 2.279373 5.108033 5.900764 3.451464 3.580518 1.561501 4.545798 3.847980 4.966680 5.683842 5.498019 5.639373 0.980762 0.000000 6.903966 5.910120 3.753078 4.551972 5.405429 5.939126 6.283901 4.864019 6.536579 5.115834 5.540650 4.186705 4.918169 6.352339 6.178135 3.504558 0.992907 1.683856 1.683880 3.047797 3.329963 3.577072 3.969369 4.282894 0.000000 6.541274 5.359347 3.837776 5.908752 6.825508 4.977888 5.550340 6.017211 5.476274 4.476082 4.671327 4.562927 5.135981 5.233474 5.068899 3.416499 2.684316 3.135504 3.214770 4.351356 4.318465 4.975415 4.068059 4.113464 1.698000 0.000000 6.709317 4.585816 4.496822 6.259695 7.160991 5.077323 5.677952 6.384224 5.651255 3.756788 4.031455 5.277501 5.908819 4.790823 4.809253 3.404813 3.108483 3.315365 3.833444 5.067331 5.083257 5.573640 3.888577 3.710361 2.208048 0.997488 0.000000 7.215766 6.088943 4.401897 6.686840 7.589128 5.444975 6.109823 6.821891 5.807820 5.215157 5.334927 5.094294 5.542814 5.752384 5.573351 4.323210 3.276901 3.907902 3.750648 4.844790 4.818648 5.575483 5.012182 5.022968 2.303583 0.964149 1.577963 0.000000 2.763898 5.243998 4.202301 4.664067 5.256003 4.476009 3.772447 3.884419 5.293910 4.862574 4.908796 4.450720 5.066336 5.221202 4.872243 2.998775 6.121354 5.423441 5.969419 5.861996 5.385882 5.527225 2.701285 3.326363 6.164388 6.369385 6.398944 7.257762 0.000000 3.401732 5.394433 5.153664 5.084753 5.552076 5.229774 4.502152 4.339171 6.050154 5.178552 5.275423 5.364526 5.981935 5.670861 5.432187 3.757676 6.808676 6.021999 6.704319 6.613441 6.204729 6.185108 3.266726 3.758152 6.905901 7.157483 7.106318 8.068536 0.963259 0.000000 3.155593 4.391290 3.981473 4.434009 5.116190 4.254376 3.738282 3.808087 5.154439 3.975271 4.125548 4.373089 5.098035 4.663382 4.420320 2.190560 5.409195 4.671243 5.393526 5.508836 5.123538 5.226665 1.740516 2.362539 5.410579 5.590274 5.536712 6.505905 0.987350 1.573419 0.000000 3.817188 5.086319 1.771860 5.167407 6.120890 2.748833 3.017864 4.804973 3.376950 4.161462 4.035690 2.739203 3.276214 4.096407 3.530062 1.783347 3.847065 3.840131 3.797542 4.170154 3.602798 4.585377 2.767070 3.165411 3.303632 2.778882 3.172404 3.450805 4.130229 5.036627 3.602113 0.000000 4.756774 5.102427 2.360773 5.472139 6.434971 3.329936 3.798114 5.274363 3.871467 4.147786 4.093490 3.272149 3.796608 4.283782 3.844629 2.256434 3.399924 3.569794 3.514236 4.159154 3.743746 4.699782 3.175582 3.415813 2.669363 1.841731 2.320830 2.477027 4.969998 5.842150 4.335925 0.978134 0.000000 3.342633 5.047311 2.352581 6.016166 6.955498 1.796178 2.218394 5.563538 2.411348 4.136260 3.779150 3.317124 3.661251 3.463000 2.755816 2.256995 4.795669 4.771537 4.772550 5.098495 4.459841 5.509078 3.176011 3.404143 4.186634 3.376413 3.652899 3.931961 4.238719 5.124642 3.798122 0.981722 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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:1.6844,-3.5451,.4133;3.2432,1.5032,-2.6397;-.8683,-.9454,1.9201;-3.841,-.406,-1.2878;-4.631,-.6205,-1.7952;2.8584,-1.5154,1.6574;2.5039,-2.3329,1.2165;-3.3521,-1.2561,-1.113;3.2181,-1.7929,2.5072;2.8409,1.4077,-1.7693;3.4938,.9235,-1.2009;-1.7491,-1.3704,2.0241;-1.7384,-1.862,2.8523;4.3671,.0105,-.1089;3.9431,-.5713,.5532;.512,-.0284,-.3851;-2.1662,2.5143,.455;-1.9722,2.1315,-.515;-2.7484,1.7707,.9128;-3.5593,.621,1.2959;-3.032,-.1011,1.6929;-3.9225,.2517,.4651;.4935,-.0205,-1.3686;1.3057,.4584,-1.6386;-1.3134,2.6513,.9448;.2391,2.7175,1.6292;.8502,3.0916,.9353;.3477,3.2553,2.4221;.2051,-2.6785,-1.7546;.3025,-3.0193,-2.6503;.3688,-1.7054,-1.7872;.558,-.0333,1.3976;.5734,.9068,1.6675;1.414,-.4478,1.6409;-2.3652,-2.4582,-.5339;-2.1268,-2.2862,.3934;-1.5375,-2.6808,-.9938;-1.8301,1.4299,-1.7537;-1.006,.8975,-1.7604;-2.5761,.7948,-1.8125;1.8009,3.5185,-.3226;2.2295,2.8599,-.9075;1.9413,-4.4711,.3732;1.7983,4.3653,-.7783;1.1837,-3.3448,-.4053;5.303,.0692,.1025; 0.3138890 0.2440775 0.1885901 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= 1.08D-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= 530 529 529 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55855760917 -1147.55855761 1 1.143863864028e+03 -5.613955476992e+03 1.863721134678e+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. 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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 -0.698671 0.309469 0.356467 -0.776043 0.331102 -0.736570 0.435680 0.414100 0.304609 -0.762242 0.448035 -0.699169 0.315173 -0.711260 0.402041 0.386569 -0.614177 0.449416 0.449295 -0.608102 0.370297 0.337525 -0.799850 0.450361 0.447553 -0.777734 0.457501 0.321352 -0.717406 0.304077 0.377407 -0.791396 0.388317 0.429195 -0.653701 0.338419 0.372628 -0.644752 0.370665 0.367787 -0.703365 0.412372 0.321184 0.310573 0.394935 0.320334 1.00000 6.6596 -0.9306 0.8739 6.7809 -54.3998 -58.7726 -64.8030 1.9657 3.8385 0.2461 4.9254 0.5525 -5.4778 1.9657 3.8385 0.2461 110.3226 1.3012 14.9064 87.3676 -25.3950 -33.6604 37.0841 -23.4509 6.6716 -29.6739 -2354.1975 -1679.7065 -877.8218 70.9893 280.5826 -73.9585 26.3955 -26.9347 26.0400 -944.9805 -567.6077 -390.0391 -135.8488 -46.2772 65.9905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF102 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5585576 RMSD=3.073e-09 Dipole=-1.4057771,-1.033086,2.0183308 Quadrupole=-0.0137223,-0.5516382,0.5653605,4.5315557,-0.6488071,-2.0317366 PG=C01 [X(H31O15)] 0 1.0211410293 0.3506498967 3.7763911572 0 -4.3096508061 0.6935179518 0.8267006583 0 2.0373112231 -1.0553319704 0.2358071794 0 2.2015528177 2.5332903661 -2.3162752408 0 2.6103893549 3.3138367643 -2.7050705027 0 -0.2982660171 -1.8505860658 3.0985030979 0 0.1820715987 -1.0555987284 3.4529195031 0 2.4261746432 2.5241062985 -1.3458395899 0 0.0225953649 -2.6119071994 3.5944162675 0 -3.5635246689 0.1002830328 0.6860930595 0 -3.4626011552 -0.4378858022 1.513103838 0 2.9198946744 -0.7033968381 -0.0179117379 0 3.5854892732 -1.2540941609 0.4080171966 0 -3.0201286472 -1.3523845749 2.8385150907 0 -2.0902875792 -1.5822947383 3.0364016096 0 -0.5204680052 0.1740678696 0.3164609218 0 0.2900056659 -0.5878565305 -3.3038695802 0 -0.0979436676 0.3325862309 -2.9470031755 0 1.3180438446 -0.5292165458 -3.1007036649 0 2.6900300744 -0.184281103 -2.7473978036 0 2.9251102285 -0.4460398028 -1.834630817 0 2.7392962654 0.793505585 -2.7586783621 0 -0.9877053475 1.0363360937 0.2393838878 0 -1.9339617532 0.832664825 0.3975309959 0 -0.1268389416 -1.3459693064 -2.8166631719 0 -0.8845503991 -2.4794410152 -1.8045760554 0 -1.8413977643 -2.208981177 -1.7253449731 0 -0.8730248248 -3.4004582811 -2.0894932364 0 0.49488968 2.4212518875 2.0228802343 0 0.1849083873 3.2935378805 2.2891434145 0 -0.1713332745 2.0469439204 1.3976604685 0 0.31273588 -1.3963747527 0.4572060057 0 -0.0885161065 -1.974048579 -0.2225261121 0 0.0802899052 -1.7424821314 1.3460012859 0 2.7040136126 2.1237124195 0.2406281068 0 2.895410326 1.1736201441 0.3237952575 0 2.0444764691 2.3322624124 0.9244219326 0 -0.4039486319 1.6190426811 -2.4008455104 0 -0.6703035171 1.5439338627 -1.4595768927 0 0.425183528 2.1439798844 -2.4179560007 0 -3.3300749313 -1.5768802435 -1.4963569424 0 -3.5379844219 -0.9712819109 -0.7549758556 0 1.3410956366 0.6328409361 4.6383700609 0 -4.0181306414 -1.4815131709 -2.1613125889 0 0.8535807889 1.1589343655 3.2475888781 0 -3.5845493329 -1.8666761157 3.4224453433 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0211,.3507,3.7764;-4.3097,.6935,.8267;2.0373,-1.0553,.2358;2.2016,2.5333,-2.3163;2.6104,3.3138,-2.7051;-.2983,-1.8506,3.0985;.1821,-1.0556,3.4529;2.4262,2.5241,-1.3458;.0226,-2.6119,3.5944;-3.5635,.1003,.6861;-3.4626,-.4379,1.5131;2.9199,-.7034,-.0179;3.5855,-1.2541,.408;-3.0201,-1.3524,2.8385;-2.0903,-1.5823,3.0364;-.5205,.1741,.3165;.29,-.5879,-3.3039;-.0979,.3326,-2.947;1.318,-.5292,-3.1007;2.69,-.1843,-2.7474;2.9251,-.446,-1.8346;2.7393,.7935,-2.7587;-.9877,1.0363,.2394;-1.934,.8327,.3975;-.1268,-1.346,-2.8167;-.8845,-2.4794,-1.8046;-1.8414,-2.209,-1.7253;-.873,-3.4005,-2.0895;.4949,2.4213,2.0229;.1849,3.2935,2.2891;-.1713,2.0469,1.3977;.3127,-1.3964,.4572;-.0885,-1.974,-.2225;.0803,-1.7425,1.346;2.704,2.1237,.2406;2.8954,1.1736,.3238;2.0445,2.3323,.9244;-.4039,1.619,-2.4008;-.6703,1.5439,-1.4596;.4252,2.144,-2.418;-3.3301,-1.5769,-1.4964;-3.538,-.9713,-.755;1.3411,.6328,4.6384;-4.0181,-1.4815,-2.1613;.8536,1.1589,3.2476;-3.5845,-1.8667,3.4224; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF102/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 CONF102 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 1458.8590815634 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) -0.0471608861 0.000000 6.102096 0.000000 3.942730 6.609959 0.000000 6.578592 7.460485 4.406621 0.000000 7.301749 8.199173 5.297812 0.963100 0.000000 2.654394 5.265431 3.779203 7.401844 8.295360 0.000000 1.669193 5.489263 3.713721 7.088162 7.931553 0.994153 0.000000 5.738927 7.310426 3.932582 0.996135 1.582756 6.805343 6.393620 0.000000 3.131605 6.111828 4.214530 8.133707 9.027439 0.963583 1.570844 7.520768 0.000000 5.534599 0.963536 5.736512 6.940451 7.742360 4.504168 4.798008 6.773490 5.354865 0.000000 5.084113 1.571215 5.679944 7.454842 8.291540 3.810804 4.174697 7.185029 4.604870 0.991846 0.000000 4.371843 7.411550 0.983456 4.034183 4.843014 4.624353 4.434680 3.524759 5.008560 6.570864 6.568924 0.000000 4.527364 8.142587 1.570356 4.866347 5.613210 4.762150 4.571005 4.323751 4.969005 7.281488 7.180738 0.963171 0.000000 4.484618 3.145788 5.695615 8.302788 9.176475 2.779269 3.274089 7.886585 3.378750 2.653006 1.669972 6.623008 7.039259 0.000000 3.736957 3.871392 5.015784 8.000568 8.890049 1.813058 2.369496 7.514320 2.415731 3.244294 2.348053 5.933230 6.263431 0.978071 0.000000 3.791946 3.858507 2.839043 4.461684 5.365638 3.447950 3.441368 4.119299 4.336077 3.066311 3.234593 3.566209 4.348208 3.865115 3.598225 0.000000 7.179516 6.313507 3.975037 3.790899 4.578859 6.552170 6.773820 4.252224 7.194070 5.589547 6.108010 4.210366 5.008212 7.019286 6.844979 3.787372 0.000000 6.815916 5.666532 4.076262 3.244781 4.035028 6.430748 6.554729 3.706435 7.174590 5.026291 5.639779 4.331303 5.228900 6.697053 6.590701 3.294519 1.060695 0.000000 6.939506 6.970691 3.453469 3.282509 4.073787 6.541303 6.672143 3.691921 7.130247 6.210138 6.644556 3.478487 4.240033 7.400788 7.098574 3.943571 1.049561 1.664737 0.000000 6.755084 7.908239 3.175576 2.794579 3.499280 6.773555 6.744849 3.060939 7.295696 7.139803 7.488061 2.787905 3.450071 8.072967 7.632707 4.452296 2.496528 2.842497 1.458133 0.000000 5.978577 7.792499 2.333696 3.103534 3.872129 6.057946 5.987822 3.051167 6.526111 6.982471 7.211813 1.834865 2.473565 7.616142 7.083237 4.108983 3.020356 3.313983 2.047565 0.978225 0.000000 6.771655 7.909020 3.588583 1.873964 2.524195 7.108064 6.967247 2.255912 7.703188 7.216132 7.630726 3.128120 3.864799 8.312905 7.908999 4.523964 2.864336 2.880598 1.971429 0.979092 1.557197 0.000000 4.125051 3.390839 3.677746 4.352428 5.177172 4.121190 4.008913 4.047341 5.058323 2.776795 3.149730 4.285115 5.117482 4.073354 3.987007 0.983747 4.101852 3.382307 4.350129 4.892495 4.670022 4.789351 0.000000 4.514606 2.418149 4.400193 5.230617 6.036015 4.143741 4.168757 4.991103 5.090508 1.809731 2.279373 5.108033 5.900764 3.451464 3.580518 1.561501 4.545798 3.847980 4.966680 5.683842 5.498019 5.639373 0.980762 0.000000 6.903966 5.910120 3.753078 4.551972 5.405429 5.939126 6.283901 4.864019 6.536579 5.115834 5.540650 4.186705 4.918169 6.352339 6.178135 3.504558 0.992907 1.683856 1.683880 3.047797 3.329963 3.577072 3.969369 4.282894 0.000000 6.541274 5.359347 3.837776 5.908752 6.825508 4.977888 5.550340 6.017211 5.476274 4.476082 4.671327 4.562927 5.135981 5.233474 5.068899 3.416499 2.684316 3.135504 3.214770 4.351356 4.318465 4.975415 4.068059 4.113464 1.698000 0.000000 6.709317 4.585816 4.496822 6.259695 7.160991 5.077323 5.677952 6.384224 5.651255 3.756788 4.031455 5.277501 5.908819 4.790823 4.809253 3.404813 3.108483 3.315365 3.833444 5.067331 5.083257 5.573640 3.888577 3.710361 2.208048 0.997488 0.000000 7.215766 6.088943 4.401897 6.686840 7.589128 5.444975 6.109823 6.821891 5.807820 5.215157 5.334927 5.094294 5.542814 5.752384 5.573351 4.323210 3.276901 3.907902 3.750648 4.844790 4.818648 5.575483 5.012182 5.022968 2.303583 0.964149 1.577963 0.000000 2.763898 5.243998 4.202301 4.664067 5.256003 4.476009 3.772447 3.884419 5.293910 4.862574 4.908796 4.450720 5.066336 5.221202 4.872243 2.998775 6.121354 5.423441 5.969419 5.861996 5.385882 5.527225 2.701285 3.326363 6.164388 6.369385 6.398944 7.257762 0.000000 3.401732 5.394433 5.153664 5.084753 5.552076 5.229774 4.502152 4.339171 6.050154 5.178552 5.275423 5.364526 5.981935 5.670861 5.432187 3.757676 6.808676 6.021999 6.704319 6.613441 6.204729 6.185108 3.266726 3.758152 6.905901 7.157483 7.106318 8.068536 0.963259 0.000000 3.155593 4.391290 3.981473 4.434009 5.116190 4.254376 3.738282 3.808087 5.154439 3.975271 4.125548 4.373089 5.098035 4.663382 4.420320 2.190560 5.409195 4.671243 5.393526 5.508836 5.123538 5.226665 1.740516 2.362539 5.410579 5.590274 5.536712 6.505905 0.987350 1.573419 0.000000 3.817188 5.086319 1.771860 5.167407 6.120890 2.748833 3.017864 4.804973 3.376950 4.161462 4.035690 2.739203 3.276214 4.096407 3.530062 1.783347 3.847065 3.840131 3.797542 4.170154 3.602798 4.585377 2.767070 3.165411 3.303632 2.778882 3.172404 3.450805 4.130229 5.036627 3.602113 0.000000 4.756774 5.102427 2.360773 5.472139 6.434971 3.329936 3.798114 5.274363 3.871467 4.147786 4.093490 3.272149 3.796608 4.283782 3.844629 2.256434 3.399924 3.569794 3.514236 4.159154 3.743746 4.699782 3.175582 3.415813 2.669363 1.841731 2.320830 2.477027 4.969998 5.842150 4.335925 0.978134 0.000000 3.342633 5.047311 2.352581 6.016166 6.955498 1.796178 2.218394 5.563538 2.411348 4.136260 3.779150 3.317124 3.661251 3.463000 2.755816 2.256995 4.795669 4.771537 4.772550 5.098495 4.459841 5.509078 3.176011 3.404143 4.186634 3.376413 3.652899 3.931961 4.238719 5.124642 3.798122 0.981722 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6.512930 9.261296 10.137131 3.302250 3.853078 8.839927 3.687335 3.370014 2.387865 7.449635 7.802018 0.961271 1.569306 4.816676 7.867075 7.587032 8.268959 8.959228 8.487092 9.234386 5.030205 4.377327 7.152159 5.915000 5.445686 6.331376 6.081688 6.490069 5.573708 4.919620 5.051692 4.214035 8.098962 7.799674 7.453666 7.495143 6.630176 8.140860 4.933899 4.272557 5.655797 5.613795 5.374188 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:1.6844,-3.5451,.4133;3.2432,1.5032,-2.6397;-.8683,-.9454,1.9201;-3.841,-.406,-1.2878;-4.631,-.6205,-1.7952;2.8584,-1.5154,1.6574;2.5039,-2.3329,1.2165;-3.3521,-1.2561,-1.113;3.2181,-1.7929,2.5072;2.8409,1.4077,-1.7693;3.4938,.9235,-1.2009;-1.7491,-1.3704,2.0241;-1.7384,-1.862,2.8523;4.3671,.0105,-.1089;3.9431,-.5713,.5532;.512,-.0284,-.3851;-2.1662,2.5143,.455;-1.9722,2.1315,-.515;-2.7484,1.7707,.9128;-3.5593,.621,1.2959;-3.032,-.1011,1.6929;-3.9225,.2517,.4651;.4935,-.0205,-1.3686;1.3057,.4584,-1.6386;-1.3134,2.6513,.9448;.2391,2.7175,1.6292;.8502,3.0916,.9353;.3477,3.2553,2.4221;.2051,-2.6785,-1.7546;.3025,-3.0193,-2.6503;.3688,-1.7054,-1.7872;.558,-.0333,1.3976;.5734,.9068,1.6675;1.414,-.4478,1.6409;-2.3652,-2.4582,-.5339;-2.1268,-2.2862,.3934;-1.5375,-2.6808,-.9938;-1.8301,1.4299,-1.7537;-1.006,.8975,-1.7604;-2.5761,.7948,-1.8125;1.8009,3.5185,-.3226;2.2295,2.8599,-.9075;1.9413,-4.4711,.3732;1.7983,4.3653,-.7783;1.1837,-3.3448,-.4053;5.303,.0692,.1025; 0.3138890 0.2440775 0.1885901 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 6.56D-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= 941 940 940 940 941 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57136482827 -1147.60157779495 -0.030212966681 -1147.60172230329 -0.000144508342 -1147.60179702290 -0.000074719604 -1147.60181234025 -0.000015317352 -1147.60181268672 -0.000000346472 -1147.60181276995 -0.000000083228 -1147.60181277518 -0.000000005230 -1147.60181277529 -0.000000000109 -1147.60181278 9 1.143748804252e+03 -5.614052548036e+03 1.863890010331e+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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3.21987 3.22351 3.22955 3.23748 3.24506 3.24973 3.25970 3.27237 3.27630 3.28508 3.28675 3.28903 3.29154 3.29800 3.29843 3.31278 3.31556 3.32098 3.33244 3.33363 3.34186 3.34898 3.35311 3.36483 3.36717 3.37108 3.37247 3.38683 3.38933 3.39171 3.40523 3.40781 3.41255 3.41329 3.41763 3.42769 3.44111 3.45135 3.45864 3.46368 3.46969 3.47410 3.47901 3.48754 3.49236 3.50151 3.51134 3.53611 3.57553 3.64486 3.66401 3.69073 3.70804 3.72097 3.73228 3.74088 3.76457 3.77328 3.78128 3.81032 3.81586 3.83781 3.85611 3.86757 3.87627 3.88307 3.89610 3.89911 3.91704 3.91865 3.93225 3.93777 3.94105 3.96964 3.97130 3.98234 3.99103 4.00191 4.01352 4.02329 4.03630 4.04521 4.04640 4.05186 4.06086 4.07244 4.08454 4.08901 4.09771 4.10696 4.14568 4.14883 4.17866 4.18909 4.20008 4.20918 4.21783 4.22117 4.23520 4.24156 4.25712 4.26391 4.27511 4.28522 4.28666 4.29921 4.30053 4.32148 4.34711 4.35926 4.40638 4.49804 4.51940 4.52173 4.53212 4.53429 4.53950 4.54451 4.54878 4.55011 4.55755 4.59526 4.60573 4.61620 4.64737 4.64964 4.70277 4.71260 4.71758 4.72570 4.73183 4.74472 4.74829 4.75692 4.76604 4.76979 4.78004 4.78545 4.78642 4.79381 4.79962 4.80984 4.90647 4.93791 4.95623 4.96602 4.97061 4.98083 5.00137 5.02261 5.02760 5.04320 5.04857 5.05324 5.06386 5.07681 5.08806 5.08955 5.10118 5.10161 5.10685 5.10803 5.11268 5.11577 5.11997 5.12579 5.13233 5.14119 5.14352 5.14976 5.16142 5.17259 5.17799 5.17996 5.18747 5.18762 5.19655 5.20567 5.21127 5.21952 5.22537 5.23279 5.23733 5.24248 5.24830 5.25259 5.25825 5.26614 5.27349 5.28331 5.28512 5.29057 5.29989 5.31339 5.31624 5.31829 5.33004 5.33498 5.34125 5.34405 5.34588 5.34850 5.35273 5.35665 5.36061 5.36755 5.37756 5.38593 5.39392 5.42228 5.42657 5.42795 5.43462 5.44109 5.44422 5.44849 5.45165 5.45473 5.46079 5.46356 5.46518 5.47177 5.47262 5.47624 5.47866 5.48493 5.49952 5.50660 5.51166 5.52996 5.53079 5.54483 5.55351 5.56558 5.58044 5.59404 5.60278 5.61209 5.61335 5.62361 5.63673 5.64050 5.65143 5.65862 5.67380 5.68170 5.68809 5.69038 5.70146 5.70424 5.71268 5.72033 5.72363 5.73795 5.77185 5.77332 5.78460 5.79416 5.81180 5.82821 5.87470 6.57252 6.64079 6.78549 6.80144 6.82449 6.82847 6.83717 6.85231 6.86219 6.87643 6.88008 6.88702 6.89352 6.89520 6.89743 6.90551 6.91243 6.91535 6.91759 6.92912 6.93103 6.93757 6.95037 6.97065 6.98014 6.98483 7.00275 7.02146 7.03709 7.05459 7.08895 14.22622 14.23355 14.24154 14.24387 14.24889 14.25078 14.25720 14.25952 14.26050 14.26363 14.27068 14.27730 14.28147 14.28375 14.29218 14.29853 14.30286 14.30413 14.30682 14.31085 14.31431 14.31873 14.32688 14.32963 14.33177 14.33310 14.33759 14.34122 14.34543 14.34744 14.34999 14.35682 14.35722 14.36090 14.36516 14.37537 14.38100 14.39354 14.39509 14.40371 14.40734 14.41285 14.42188 14.42952 14.43540 14.54062 14.54209 14.54529 14.56369 14.56770 14.57240 14.57732 14.57916 14.58240 14.58872 14.59153 14.60401 14.60607 14.61267 14.71561 14.76986 14.89871 14.91302 14.91597 14.91950 14.92815 14.93250 14.93567 14.93824 14.94913 14.95290 14.96618 14.97054 14.97592 14.98656 49.87999 49.88410 49.89164 49.89706 49.90144 49.91018 49.92927 49.93144 49.93823 49.94260 49.95382 49.96788 49.98439 49.99703 50.01706 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 -0.649311 0.264320 0.413620 -0.745843 0.287893 -0.749455 0.490869 0.472232 0.262947 -0.735462 0.468352 -0.692216 0.277011 -0.646500 0.406891 0.481898 -0.784970 0.582881 0.568375 -0.660514 0.370903 0.329634 -0.913294 0.457011 0.480880 -0.771628 0.491801 0.276586 -0.720388 0.266501 0.449916 -0.823459 0.381548 0.438144 -0.671896 0.332476 0.359374 -0.735751 0.404920 0.367968 -0.646522 0.414200 0.251345 0.244914 0.403835 0.247965 1.00000 6.2151 -0.7260 0.8663 6.3171 -53.7805 -58.2321 -64.6890 1.7280 3.6011 0.2180 5.1200 0.6684 -5.7884 1.7280 3.6011 0.2180 102.5822 2.7680 14.5059 82.7796 -22.9067 -32.4423 35.1966 -22.2926 6.8078 -29.1551 -2349.1846 -1678.2607 -878.0192 66.1365 269.4567 -72.2955 27.4195 -27.7717 24.4595 -936.8692 -564.5727 -389.4115 -131.3614 -43.2005 63.1635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF102 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6018128 RMSD=6.627e-09 Dipole=-1.3333895,-1.0016492,1.8427289 Quadrupole=0.0193324,-0.8575046,0.8381722,4.5204677,-0.7502144,-1.9383104 PG=C01 [X(H31O15)] 0 1.0211410293 0.3506498967 3.7763911572 0 -4.3096508061 0.6935179518 0.8267006583 0 2.0373112231 -1.0553319704 0.2358071794 0 2.2015528177 2.5332903661 -2.3162752408 0 2.6103893549 3.3138367643 -2.7050705027 0 -0.2982660171 -1.8505860658 3.0985030979 0 0.1820715987 -1.0555987284 3.4529195031 0 2.4261746432 2.5241062985 -1.3458395899 0 0.0225953649 -2.6119071994 3.5944162675 0 -3.5635246689 0.1002830328 0.6860930595 0 -3.4626011552 -0.4378858022 1.513103838 0 2.9198946744 -0.7033968381 -0.0179117379 0 3.5854892732 -1.2540941609 0.4080171966 0 -3.0201286472 -1.3523845749 2.8385150907 0 -2.0902875792 -1.5822947383 3.0364016096 0 -0.5204680052 0.1740678696 0.3164609218 0 0.2900056659 -0.5878565305 -3.3038695802 0 -0.0979436676 0.3325862309 -2.9470031755 0 1.3180438446 -0.5292165458 -3.1007036649 0 2.6900300744 -0.184281103 -2.7473978036 0 2.9251102285 -0.4460398028 -1.834630817 0 2.7392962654 0.793505585 -2.7586783621 0 -0.9877053475 1.0363360937 0.2393838878 0 -1.9339617532 0.832664825 0.3975309959 0 -0.1268389416 -1.3459693064 -2.8166631719 0 -0.8845503991 -2.4794410152 -1.8045760554 0 -1.8413977643 -2.208981177 -1.7253449731 0 -0.8730248248 -3.4004582811 -2.0894932364 0 0.49488968 2.4212518875 2.0228802343 0 0.1849083873 3.2935378805 2.2891434145 0 -0.1713332745 2.0469439204 1.3976604685 0 0.31273588 -1.3963747527 0.4572060057 0 -0.0885161065 -1.974048579 -0.2225261121 0 0.0802899052 -1.7424821314 1.3460012859 0 2.7040136126 2.1237124195 0.2406281068 0 2.895410326 1.1736201441 0.3237952575 0 2.0444764691 2.3322624124 0.9244219326 0 -0.4039486319 1.6190426811 -2.4008455104 0 -0.6703035171 1.5439338627 -1.4595768927 0 0.425183528 2.1439798844 -2.4179560007 0 -3.3300749313 -1.5768802435 -1.4963569424 0 -3.5379844219 -0.9712819109 -0.7549758556 0 1.3410956366 0.6328409361 4.6383700609 0 -4.0181306414 -1.4815131709 -2.1613125889 0 0.8535807889 1.1589343655 3.2475888781 0 -3.5845493329 -1.8666761157 3.4224453433