Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF14 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5784,1.7075,.9041;-.4123,2.7105,.7164;1.6258,1.9809,-.0035;1.0788,1.8534,2.2157;.0397,.39,.7459;1.1353,2.7414,-2.2553;2.4491,-1.7531,-.0484;.0785,-.9454,-1.6032;.7413,-.6521,-2.2768;-1.8877,2.1663,-1.9027;-1.585,2.3687,-1.009;.353,-1.822,-1.2712;-2.1444,1.2377,-1.8587;.635,2.5321,-3.0507;-.2648,2.3496,-2.7153;3.316,-1.4527,.2416;3.1603,-1.0811,1.1342;-2.7119,.0272,1.0858;-3.138,.9081,1.0957;-1.7522,.2071,1.0365;-2.4281,-3.6793,-.3451;-2.6031,-2.8328,-.798;-1.4622,-3.761,-.3851;1.8303,.0513,-3.3654;2.6053,.1682,-2.776;1.4059,.9342,-3.3644;-2.6863,-1.064,-1.4822;-1.7233,-1.0218,-1.643;-2.787,-.6646,-.5945;.4488,-3.3586,-.2962;1.2418,-3.9035,-.332;.4326,-2.9673,.6112;-2.5187,-2.5646,2.2195;-2.7356,-1.6472,1.983;-2.5437,-3.0304,1.3582;2.8187,-.5185,2.8155;2.3626,.3229,2.6896;2.1032,-1.1372,3.0048;.1977,-2.1191,2.0894;-.7533,-2.3088,2.2517;.1978,-1.2195,1.7149;3.8602,.5146,-1.5389;3.4109,1.2732,-1.1527;3.6992,-.2042,-.886;-3.7615,2.5971,.9639;-3.7569,2.6814,.0042;.0965,.0138,-.1625;-2.9654,3.0668,1.2355; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521616/Gau-2906599.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521616/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 12 14 14 16 16 17 18 18 18 18 19 21 21 21 22 23 24 24 25 27 27 30 30 32 33 33 33 36 36 39 39 42 42 45 45 2 3 4 5 20 41 47 14 16 9 12 28 47 24 11 13 15 30 15 26 17 44 36 19 20 29 34 45 22 23 35 27 30 25 26 42 28 29 31 32 39 34 35 40 37 38 40 41 43 44 46 48 1.4223 1.4126 1.4113 1.4322 1.8245 1.8854 0.9848 0.9627 0.9623 0.9895 0.9767 1.8039 1.7308 1.6929 0.965 0.9644 1.8242 1.8224 0.9775 1.8016 0.9794 1.7254 1.8055 0.9786 0.9777 1.8187 1.8998 1.8052 0.9758 0.9702 1.8264 1.8984 1.9549 0.9807 0.9797 1.7958 0.9772 0.9787 0.9628 0.9883 1.7204 0.9719 0.9795 1.7841 0.9654 0.9647 0.9832 0.9744 0.9625 0.9844 0.9634 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 20 20 41 9 9 9 12 12 28 11 11 13 8 6 6 15 7 7 17 19 19 19 20 20 29 22 22 23 21 9 9 25 22 22 28 12 12 12 23 23 31 34 34 35 18 17 17 37 32 32 40 25 25 43 19 19 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 12 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 23 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 34 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 20 41 47 41 47 47 12 28 47 28 47 47 13 15 15 30 15 26 26 17 44 44 20 29 34 29 34 34 23 35 35 30 25 26 26 28 29 29 23 31 32 31 32 32 35 40 40 33 37 38 38 40 41 41 43 44 44 46 48 48 107.1676 107.2618 111.8467 108.3164 112.7018 109.3382 116.3633 134.186 115.5738 85.1178 99.5142 98.2281 108.0105 131.803 113.2937 104.4914 102.212 92.9913 104.0767 96.4549 110.725 162.4362 103.6172 96.5636 106.745 104.4677 103.2427 110.8834 105.2123 109.4994 141.551 93.666 101.4314 95.7672 103.4424 96.5046 97.5471 162.5598 99.8669 95.4585 103.5448 93.2338 93.3122 103.4727 95.6132 120.0376 99.004 133.3876 96.1586 105.7676 103.2511 95.1603 96.2759 160.7492 103.8633 97.0816 103.5442 100.2982 97.1765 103.9869 95.8691 101.6408 103.4711 98.7953 98.6377 103.546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 8 10 16 18 5 21 24 14 8 18 30 21 33 5 16 5 8 10 16 18 5 21 24 14 8 18 30 21 33 5 16 5 9 15 17 19 20 22 25 26 28 29 32 35 40 41 44 47 9 15 17 19 20 22 25 26 28 29 32 35 40 41 44 47 24 14 36 45 18 27 42 24 27 27 39 33 39 39 42 8 24 14 36 45 18 27 42 24 27 27 39 33 39 39 42 8 3 1 1 1 10 7 1 4 2 3 3 1 2 7 1 6 3 1 1 1 10 7 1 4 2 3 3 1 2 7 1 6 -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 -2 173.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7093 181.8318 174.1861 177.4504 170.8585 171.7752 170.04 174.1084 173.392 175.6206 170.8926 174.1233 178.4841 177.4882 191.8017 184.1935 185.9527 175.7863 175.474 172.4843 185.0924 181.8063 179.7142 189.3538 174.4676 171.1618 179.8343 189.5513 189.6258 182.3366 180.5227 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 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 41 41 41 1 1 1 41 41 41 47 47 47 1 1 20 20 47 47 12 12 28 28 47 47 9 28 47 9 9 12 12 47 47 11 11 13 13 8 8 8 6 6 15 15 7 7 44 44 7 7 17 17 19 19 20 20 34 34 20 20 29 29 34 34 19 20 29 23 23 35 35 22 35 22 22 23 23 21 21 21 9 9 26 26 12 12 23 23 31 31 35 40 34 34 35 35 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 30 30 30 30 30 30 33 33 33 33 33 33 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 39 39 39 39 39 39 24 24 24 24 24 24 12 12 12 27 27 27 27 27 27 14 14 14 14 30 30 30 24 24 24 24 36 36 36 36 42 42 42 42 27 27 27 27 27 27 45 45 45 45 45 45 34 34 34 27 27 27 27 23 23 33 33 33 33 30 30 30 42 42 42 42 39 39 39 39 39 39 34 34 39 39 39 39 20 41 47 20 41 47 20 41 47 9 12 28 9 12 28 9 12 28 19 29 34 19 29 34 19 29 34 32 40 32 40 32 40 25 26 25 26 25 26 30 30 30 22 29 22 29 22 29 6 26 6 26 23 31 32 9 25 9 25 37 38 37 38 25 43 25 43 22 28 22 28 22 28 46 48 46 48 46 48 33 33 33 28 29 28 29 30 30 34 40 34 40 12 31 32 43 44 43 44 40 41 40 41 40 41 18 18 32 41 32 41 -24.3524 -134.7944 91.8594 -145.1785 104.3795 -28.9667 94.3013 -16.1407 -149.4869 20.8813 136.3424 -118.752 147.749 -96.79 8.1157 -127.0194 -11.5583 93.3473 12.8219 122.9535 -141.4182 151.1135 -98.7549 -3.1266 -111.1978 -1.0661 94.5621 -134.0992 124.9716 103.1254 2.1962 4.1184 -96.8108 -65.3544 -169.6225 159.7104 55.4423 47.3083 -56.9598 172.039 -44.062 52.3157 133.4719 -133.1035 0.046 93.4706 -102.4685 -9.0439 1.1923 101.6411 -105.8667 -5.4179 48.5687 -162.765 -48.5957 83.7816 -16.4375 -21.4627 -121.6818 -74.6248 31.0299 36.2589 141.9136 -14.2533 84.0704 -125.0444 -26.7207 -154.8352 111.6199 98.4021 4.8573 -3.1655 -96.7104 84.3729 -20.3227 -13.1528 -117.8484 -143.8412 111.4632 179.727 -47.0221 47.9108 3.5411 -99.9571 101.5351 -1.963 45.6209 -52.9572 2.2605 -93.3611 106.2702 10.6486 -49.279 168.9982 50.4377 -76.1573 28.2453 20.5581 124.9607 101.0124 -3.928 5.171 -99.7695 -134.0559 121.0037 -48.6235 49.0791 -106.4476 -8.1918 -2.9504 95.3055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 592 A 916 611 2100.2007420044 48 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= 592 RedAO= T EigKep= 8.32D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 123 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00064 0.00106 0.00193 0.00207 0.00268 0.00280 0.00375 0.00446 0.00502 0.00597 0.00665 0.00680 0.00747 0.00825 0.00861 0.00970 0.01095 0.01201 0.01289 0.01345 0.01390 0.01447 0.01705 0.01878 0.01930 0.02034 0.02204 0.02408 0.02467 0.02586 0.02649 0.02739 0.03007 0.03260 0.03376 0.03558 0.03635 0.03739 0.03850 0.04050 0.04246 0.04416 0.04524 0.04767 0.04839 0.04880 0.04967 0.05079 0.05103 0.05197 0.05327 0.05440 0.05488 0.05628 0.05739 0.05848 0.05899 0.05928 0.06029 0.06141 0.06288 0.06410 0.06500 0.06571 0.06654 0.06835 0.06908 0.06972 0.07185 0.07215 0.07397 0.07548 0.07743 0.08211 0.08348 0.08501 0.08931 0.09406 0.09836 0.10205 0.10718 0.10925 0.11432 0.11686 0.12434 0.13088 0.13529 0.14263 0.14596 0.14753 0.15933 0.17409 0.18037 0.22728 0.24047 0.25714 0.27630 0.29834 0.35933 0.36820 0.37971 0.39590 0.40306 0.41947 0.42294 0.44046 0.45836 0.47998 0.48436 0.49054 0.49856 0.50393 0.51170 0.51264 0.51497 0.51792 0.51854 0.52164 0.52706 0.53458 0.53955 0.54412 0.54715 0.54764 0.54917 0.55036 0.55161 0.55320 0.55942 0.58027 0.59906 0.66736 0.75870 1.17353 2.50394 5.15140 26.04403 -2.62282681e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.72701 2.71738 2.68311 2.68995 3.40744 3.39971 1.85876 1.83281 1.84108 1.86225 1.84020 3.36043 3.33753 3.33548 1.83105 1.84419 3.47818 3.56146 1.85321 3.48568 1.85268 3.33167 3.50891 1.84766 1.85606 3.47483 3.46220 3.54082 1.83857 1.84512 3.52992 3.87125 3.64391 1.85617 1.85320 3.44667 1.85467 1.85259 1.82433 1.87044 3.29124 1.84881 1.85203 3.49520 1.83515 1.83742 1.85461 1.85555 1.83291 1.86194 1.82540 1.83572 1.84631 1.87473 1.95818 1.88668 1.96898 1.92429 2.00000 2.28931 2.01615 1.37909 1.80974 1.82939 1.88006 2.24340 1.94605 2.02123 1.77376 1.49739 1.82149 1.64766 1.93631 2.75138 1.79844 1.63629 1.93572 1.82773 1.92059 1.80306 1.81667 1.99647 2.38435 1.56359 1.81620 1.71260 1.82279 1.72204 1.72551 2.98543 1.63560 1.62881 1.80923 1.38811 1.51388 1.82687 1.35827 2.51243 1.90447 1.81522 1.58812 1.86493 1.79830 1.57843 1.64893 2.82360 1.83783 1.63589 1.80487 1.76622 1.66459 1.82478 1.65254 1.86390 1.80614 1.84129 1.57380 1.81989 2.98229 2.94794 3.12680 2.83367 3.07282 2.92862 2.93889 2.91995 3.09357 2.96431 2.93218 2.94897 2.99864 3.03975 3.07064 3.38844 3.20822 3.23521 3.10429 3.12019 3.02813 3.29418 3.12222 3.14014 3.21940 3.11325 3.03154 3.12913 3.36037 3.22019 3.09657 3.15345 -0.44483 -2.13778 1.65753 -2.52814 2.06209 -0.42578 1.64389 -0.04906 -2.53694 0.31966 2.31064 -1.95895 2.56405 -1.72815 0.28544 -2.32559 -0.33461 1.67898 0.10011 2.08813 -2.50081 2.38564 -1.90952 -0.21528 -2.09565 -0.10762 1.58662 -2.34530 2.16130 1.94309 0.16650 0.16359 -1.61301 -1.03904 -2.84877 2.56590 0.75616 0.87876 -0.93097 2.61900 -1.01535 0.57180 2.43964 -2.37386 -0.11458 1.35510 -1.86345 -0.39376 0.18719 1.87254 -1.65674 0.02860 1.20334 2.89868 -0.31139 1.30402 -0.32846 -0.50762 -2.14011 -1.56418 0.26462 0.44076 2.26956 -0.31452 1.40704 -2.24654 -0.52498 -2.84270 2.05942 1.63052 0.24946 -0.17788 -1.55893 1.87413 0.07345 0.29184 -1.50884 -2.34227 2.14024 -2.92801 -0.67532 0.92372 0.20466 -1.65779 1.93828 0.07583 1.84881 0.07909 -0.15645 -1.73443 1.68298 0.10500 -2.07131 1.71604 -0.16276 -1.22136 0.59984 0.40320 2.22439 1.66980 -0.16266 0.31791 -1.51455 -1.51728 2.93344 -0.78665 0.86612 -1.97452 -0.29559 -0.17650 1.50243 -0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 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0.00004 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00006 0.00001 -0.00002 -0.00003 0.00000 0.00012 0.00003 0.00001 -0.00004 0.00011 -0.00002 0.00000 -0.00004 0.00011 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00000 0.00005 -0.00001 -0.00001 0.00003 0.00008 0.00003 0.00002 -0.00001 0.00001 0.00006 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00009 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00005 -0.00000 -0.00000 -0.00014 0.00008 0.00002 -0.00013 0.00009 0.00003 -0.00014 0.00007 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00005 0.00006 0.00006 0.00007 0.00026 0.00018 0.00022 -0.00008 0.00000 0.00001 0.00009 -0.00006 0.00002 -0.00008 -0.00001 -0.00012 -0.00004 -0.00017 0.00014 -0.00029 0.00008 0.00007 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00011 -0.00002 -0.00012 0.00003 -0.00007 0.00021 0.00019 0.00021 0.00019 -0.00002 -0.00003 0.00006 -0.00013 -0.00016 -0.00004 -0.00001 -0.00005 -0.00001 -0.00140 -0.00139 0.00009 0.00011 0.00011 0.00013 0.00147 0.00140 0.00138 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00005 -0.00008 -0.00010 -0.00017 -0.00019 0.00008 0.00008 -0.00002 0.00004 -0.00001 0.00006 2.72701 2.71738 2.68311 2.68995 3.40744 3.39969 1.85876 1.83281 1.84108 1.86225 1.84020 3.36038 3.33748 3.33551 1.83105 1.84419 3.47815 3.56144 1.85321 3.48564 1.85268 3.33167 3.50884 1.84766 1.85606 3.47480 3.46218 3.54078 1.83858 1.84513 3.52990 3.87105 3.64395 1.85617 1.85321 3.44670 1.85468 1.85258 1.82433 1.87044 3.29119 1.84880 1.85204 3.49520 1.83515 1.83742 1.85461 1.85555 1.83291 1.86194 1.82540 1.83572 1.84631 1.87473 1.95818 1.88667 1.96897 1.92429 2.00003 2.28932 2.01615 1.37909 1.80974 1.82938 1.88007 2.24335 1.94607 2.02123 1.77381 1.49741 1.82149 1.64771 1.93631 2.75139 1.79844 1.63633 1.93570 1.82773 1.92060 1.80305 1.81667 1.99668 2.38427 1.56358 1.81614 1.71254 1.82281 1.72202 1.72550 2.98545 1.63561 1.62881 1.80922 1.38820 1.51395 1.82688 1.35841 2.51248 1.90439 1.81530 1.58816 1.86493 1.79832 1.57841 1.64893 2.82364 1.83788 1.63589 1.80486 1.76621 1.66465 1.82479 1.65252 1.86388 1.80614 1.84141 1.57383 1.81991 2.98225 2.94805 3.12678 2.83367 3.07277 2.92873 2.93887 2.91996 3.09359 2.96433 2.93222 2.94898 2.99864 3.03976 3.07063 3.38849 3.20822 3.23520 3.10432 3.12027 3.02816 3.29421 3.12221 3.14015 3.21946 3.11325 3.03150 3.12916 3.36033 3.22021 3.09658 3.15343 -0.44484 -2.13781 1.65754 -2.52815 2.06206 -0.42578 1.64388 -0.04910 -2.53693 0.31957 2.31060 -1.95900 2.56401 -1.72814 0.28545 -2.32564 -0.33461 1.67898 0.09997 2.08821 -2.50079 2.38551 -1.90943 -0.21525 -2.09579 -0.10755 1.58663 -2.34528 2.16131 1.94308 0.16648 0.16357 -1.61303 -1.03904 -2.84876 2.56595 0.75623 0.87883 -0.93090 2.61926 -1.01517 0.57202 2.43956 -2.37385 -0.11457 1.35519 -1.86350 -0.39374 0.18712 1.87253 -1.65686 0.02855 1.20317 2.89883 -0.31167 1.30410 -0.32839 -0.50756 -2.14006 -1.56413 0.26467 0.44081 2.26961 -0.31453 1.40700 -2.24655 -0.52501 -2.84272 2.05931 1.63050 0.24935 -0.17785 -1.55900 1.87434 0.07364 0.29205 -1.50865 -2.34228 2.14021 -2.92795 -0.67545 0.92357 0.20462 -1.65779 1.93824 0.07582 1.84740 0.07769 -0.15636 -1.73431 1.68309 0.10514 -2.06984 1.71743 -0.16138 -1.22137 0.59982 0.40319 2.22438 1.66987 -0.16261 0.31784 -1.51465 -1.51746 2.93325 -0.78657 0.86621 -1.97454 -0.29555 -0.17651 1.50248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000016 0.000990 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.189310e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 12 14 14 16 16 17 18 18 18 18 19 21 21 21 22 23 24 24 25 27 27 30 30 32 33 33 33 36 36 39 39 42 42 45 45 2 3 4 5 20 41 47 14 16 9 12 28 47 24 11 13 15 30 15 26 17 44 36 19 20 29 34 45 22 23 35 27 30 25 26 42 28 29 31 32 39 34 35 40 37 38 40 41 43 44 46 48 1.4431 1.438 1.4198 1.4235 1.8031 1.799 0.9836 0.9699 0.9743 0.9855 0.9738 1.7783 1.7661 1.7651 0.969 0.9759 1.8406 1.8846 0.9807 1.8445 0.9804 1.763 1.8568 0.9777 0.9822 1.8388 1.8321 1.8737 0.9729 0.9764 1.868 2.0486 1.9283 0.9822 0.9807 1.8239 0.9815 0.9803 0.9654 0.9898 1.7417 0.9783 0.9801 1.8496 0.9711 0.9723 0.9814 0.9819 0.9699 0.9853 0.966 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 20 20 41 9 9 9 12 12 28 11 11 13 8 6 6 15 7 7 17 19 19 19 20 20 29 22 22 23 21 9 9 25 22 22 28 12 12 12 23 23 31 34 34 35 18 17 17 37 32 32 40 25 25 43 19 19 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 12 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 23 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 34 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 20 41 47 41 47 47 12 28 47 28 47 47 13 15 15 30 15 26 26 17 44 44 20 29 34 29 34 34 23 35 35 30 25 26 26 28 29 29 23 31 32 31 32 32 35 40 40 33 37 38 38 40 41 41 43 44 44 46 48 48 105.7857 107.414 112.1952 108.0986 112.8142 110.2535 114.5918 131.168 115.517 79.0162 103.6904 104.8164 107.7195 128.5374 111.5006 115.808 101.6289 85.7944 104.3638 94.4042 110.9423 157.6425 103.0428 93.7526 110.9087 104.721 110.0419 103.3079 104.0878 114.3895 136.6134 89.587 104.0604 98.1245 104.4383 98.6654 98.8644 171.0524 93.7131 93.3238 103.6614 79.5331 86.7391 104.6722 77.8231 143.9516 109.1181 104.0047 90.9925 106.8523 103.0352 90.4376 94.4766 161.7803 105.2999 93.7293 103.4114 101.197 95.3742 104.5522 94.6833 106.7938 103.4843 105.4979 90.1723 104.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 16 18 5 21 24 14 8 18 30 21 33 5 16 5 8 10 16 18 5 21 24 14 8 18 30 21 33 5 16 9 15 17 19 20 22 25 26 28 29 32 35 40 41 44 47 9 15 17 19 20 22 25 26 28 29 32 35 40 41 44 24 14 36 45 18 27 42 24 27 27 39 33 39 39 42 8 24 14 36 45 18 27 42 24 27 27 39 33 39 39 42 3 1 1 1 10 7 1 4 2 3 3 1 2 7 1 6 3 1 1 1 10 7 1 4 2 3 3 1 2 7 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 -2 170.8727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.9048 179.1526 162.3571 176.0593 167.7975 168.3859 167.3006 177.2486 169.8422 168.0017 168.9637 171.8095 174.165 175.9345 194.1431 183.8176 185.3636 177.8628 178.7735 173.4992 188.7427 178.8902 179.9168 184.458 178.3758 173.6945 179.2861 192.5351 184.5031 177.4205 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 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 41 41 41 1 1 1 41 41 41 47 47 47 1 1 20 20 47 47 12 12 28 28 47 47 9 28 47 9 9 12 12 47 47 11 11 13 13 8 8 8 6 6 15 15 7 7 44 44 7 7 17 17 19 19 20 20 34 34 20 20 29 29 34 34 19 20 29 23 23 35 35 22 35 22 22 23 23 21 21 21 9 9 26 26 12 12 23 23 31 31 35 40 34 34 35 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 30 30 30 30 30 30 33 33 33 33 33 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 39 39 39 39 39 39 24 24 24 24 24 24 12 12 12 27 27 27 27 27 27 14 14 14 14 30 30 30 24 24 24 24 36 36 36 36 42 42 42 42 27 27 27 27 27 27 45 45 45 45 45 45 34 34 34 27 27 27 27 23 23 33 33 33 33 30 30 30 42 42 42 42 39 39 39 39 39 39 34 34 39 39 39 20 41 47 20 41 47 20 41 47 9 12 28 9 12 28 9 12 28 19 29 34 19 29 34 19 29 34 32 40 32 40 32 40 25 26 25 26 25 26 30 30 30 22 29 22 29 22 29 6 26 6 26 23 31 32 9 25 9 25 37 38 37 38 25 43 25 43 22 28 22 28 22 28 46 48 46 48 46 48 33 33 33 28 29 28 29 30 30 34 40 34 40 12 31 32 43 44 43 44 40 41 40 41 40 41 18 18 32 41 32 -25.4868 -122.4857 94.9694 -144.8518 118.1492 -24.3956 94.1878 -2.8112 -145.3561 18.315 132.3901 -112.2397 146.9092 -99.0157 16.3546 -133.2466 -19.1715 96.1987 5.7357 119.6411 -143.2861 136.687 -109.4076 -12.3347 -120.0718 -6.1664 90.9064 -134.3757 123.8331 111.3309 9.5397 9.3728 -92.4184 -59.5326 -163.2227 147.0151 43.325 50.3494 -53.3407 150.0575 -58.1752 32.7618 139.7811 -136.0119 -6.5651 77.6418 -106.7677 -22.5608 10.7255 107.2884 -94.9245 1.6385 68.9462 166.0824 -17.8411 74.7151 -18.8196 -29.0846 -122.6193 -89.6208 15.1616 25.2537 130.0361 -18.0209 80.6172 -128.717 -30.0789 -162.8749 117.9963 93.422 14.2932 -10.1915 -89.3203 107.3797 4.2083 16.7214 -86.4501 -134.202 122.6265 -167.7625 -38.6933 52.9254 11.7264 -94.9841 111.0554 4.3449 105.9288 4.5314 -8.9638 -99.3753 96.4277 6.0162 -118.6772 98.3216 -9.3255 -69.9786 34.3683 23.1014 127.4483 95.6726 -9.3198 18.2152 -86.7773 -86.9339 168.0737 -45.0718 49.6252 -113.1315 -16.9362 -10.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0595884134 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5784,1.7075,.9041;-.4123,2.7105,.7164;1.6258,1.9809,-.0035;1.0787,1.8534,2.2157;.0397,.39,.7459;1.1353,2.7414,-2.2553;2.4491,-1.7531,-.0484;.0785,-.9454,-1.6032;.7413,-.6521,-2.2768;-1.8877,2.1663,-1.9027;-1.585,2.3687,-1.009;.353,-1.822,-1.2712;-2.1444,1.2377,-1.8587;.635,2.5321,-3.0507;-.2648,2.3496,-2.7153;3.316,-1.4527,.2416;3.1603,-1.0811,1.1343;-2.7119,.0272,1.0858;-3.1381,.9081,1.0957;-1.7522,.2071,1.0365;-2.4281,-3.6793,-.3451;-2.6031,-2.8328,-.798;-1.4622,-3.761,-.3851;1.8303,.0513,-3.3654;2.6053,.1682,-2.776;1.4059,.9342,-3.3644;-2.6863,-1.064,-1.4822;-1.7233,-1.0218,-1.643;-2.787,-.6646,-.5945;.4488,-3.3586,-.2962;1.2418,-3.9035,-.332;.4327,-2.9673,.6112;-2.5187,-2.5646,2.2195;-2.7356,-1.6472,1.983;-2.5437,-3.0304,1.3582;2.8187,-.5185,2.8155;2.3626,.3229,2.6896;2.1032,-1.1372,3.0048;.1977,-2.1191,2.0894;-.7533,-2.3088,2.2517;.1978,-1.2195,1.7149;3.8602,.5146,-1.5389;3.4109,1.2732,-1.1527;3.6992,-.2042,-.886;-3.7615,2.5971,.9639;-3.7568,2.6814,.0042;.0965,.0137,-.1625;-2.9654,3.0668,1.2355; 0.000000 1.422276 0.000000 1.412581 2.281291 0.000000 1.411331 2.281668 2.289168 0.000000 1.432194 2.364331 2.368149 2.319853 0.000000 3.370652 3.350671 2.426912 4.558746 3.966949 0.000000 4.047505 5.356875 3.823908 4.473336 3.320961 5.176562 0.000000 3.684351 4.357396 3.676434 4.839182 2.702358 3.890302 2.947745 0.000000 3.963900 4.647236 3.589275 5.155000 3.273311 3.416340 3.015711 0.989450 0.000000 3.764351 3.054845 3.998212 5.085141 3.726232 3.097327 6.132502 3.693043 3.872322 0.000000 2.962738 2.113980 3.386831 4.214266 3.103975 3.015322 5.846877 3.755513 4.017983 0.964977 0.000000 4.152127 5.007955 4.205795 5.117978 3.009902 4.733351 2.427648 0.976686 1.590761 4.618014 4.624579 0.000000 3.907393 3.435121 4.267131 5.231491 3.503221 3.629713 5.772545 3.126154 3.474687 0.964444 1.521199 3.993007 0.000000 4.040312 3.914037 3.251355 5.328519 4.399672 0.962679 5.537810 3.807610 3.278590 2.795677 3.020550 4.712094 3.289610 0.000000 3.771421 3.453711 3.326315 5.134812 3.989040 1.524929 5.595513 3.494546 3.196061 1.824158 2.157433 4.457492 2.345821 0.977523 0.000000 4.233210 5.608740 3.834858 4.453397 3.792641 5.346032 0.962257 3.760559 3.689498 6.691292 6.339329 3.347283 6.439385 5.822807 6.001905 0.000000 3.807284 5.226345 3.609010 3.756841 3.471778 5.495583 1.534928 4.124221 4.203678 6.726873 6.246033 3.770393 6.517256 6.078341 6.190347 0.979374 0.000000 3.698998 3.553119 4.880432 4.356654 2.796122 5.773289 5.575984 3.995392 4.867540 3.766449 3.337805 4.285892 3.233792 5.881080 5.082319 6.264081 5.976068 0.000000 3.806315 3.289724 5.005307 4.464228 3.238653 5.731667 6.293418 4.589770 5.371894 3.483796 2.995887 5.024283 3.134390 5.836639 4.985683 6.925181 6.605138 0.978614 0.000000 2.774969 2.857427 3.954536 3.480634 1.824454 5.059297 4.761281 3.412876 4.234796 3.534949 2.980765 3.724862 3.098114 5.273508 4.569320 5.391970 5.079498 0.977681 1.554237 0.000000 6.294238 6.783797 6.970506 7.033237 4.882531 7.587593 5.252131 3.916610 4.789561 6.073665 6.142505 3.470119 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7765,1.0408,1.446;.2677,2.3912,1.4521;2.1119,1.1284,.92;.8618,.6127,2.7971;-.0535,.1568,.7005;2.4195,2.237,-.6459;1.347,-3.0416,-.1829;.3778,-.5447,-1.9029;1.2871,-.3864,-2.2484;-.395,3.1645,-1.3826;-.3859,2.9617,-.4352;.2631,-1.5062,-1.7999;-.9375,2.4554,-1.7767;2.3552,2.6257,-1.5322;1.3992,2.8273,-1.6166;2.1279,-3.038,.3997;1.7808,-2.7813,1.2799;-2.7043,.933,.3873;-2.7808,1.8297,.7693;-1.7782,.669,.5806;-2.8197,-2.0009,-2.2041;-2.6236,-1.0662,-2.39;-1.9654,-2.3763,-1.9167;2.9294,.1156,-2.656;3.322,-.2944,-1.8544;2.7728,1.0457,-2.3874;-1.953,.8681,-2.3185;-1.1058,.3821,-2.2225;-2.323,.9038,-1.4113;-.3968,-3.1148,-1.0727;-.4758,-4.0651,-1.2235;-.7736,-2.9344,-.1754;-3.8873,-1.5809,.3895;-3.6431,-.6377,.4784;-3.6205,-1.7927,-.5294;1.0612,-2.284,2.9178;1.1096,-1.3142,2.9351;.1459,-2.4592,2.6406;-1.3183,-2.2342,1.3234;-2.2686,-2.0842,1.1294;-.8954,-1.3604,1.1757;3.7578,-.9089,-.1934;3.2994,-.1957,.2777;3.1915,-1.6972,-.0239;-2.3633,3.4653,1.5824;-2.335,4.1108,.8644;.2126,.0142,-.2357;-1.44,3.1816,1.6858; 0.2201185 0.2120768 0.1798816 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= 609 608 608 609 609 MxSgAt= 48 MxSgA2= 48. 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= 592 RedAO= T EigKep= 8.40D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 605 604 604 604 605 MxSgAt= 48 MxSgA2= 48. 1 -4.16008656e-01 2.62378446e-01 4.22407357e-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 47 48 5 9 9 9 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 -0.003538652 -0.006969460 -0.002168138 -0.008424077 0.006136086 -0.002955132 0.007918940 0.001152260 -0.008561498 0.004744769 -0.000227275 0.010528996 -0.001949146 -0.004657233 0.001408750 0.002450399 0.000751847 0.004108421 -0.004696964 -0.002292707 -0.001461534 -0.001807150 0.000608762 -0.000698211 -0.000407690 -0.000750507 0.000471479 -0.000216967 0.001972088 -0.002884564 0.002266966 0.001389456 0.005793102 0.000789365 -0.002268020 0.000498162 -0.001523298 -0.004601537 -0.000012410 0.000946423 0.000130410 -0.003560797 -0.003453867 -0.000222679 0.000864670 0.003239701 -0.000898631 -0.001044798 -0.000084546 0.000777565 0.002694575 -0.002550766 -0.003020635 0.000889069 -0.000569787 0.000573250 0.000206423 0.004739897 0.001274545 -0.000056334 -0.002302697 -0.002114848 0.001020227 -0.000935179 0.002998524 -0.001793097 0.004602082 -0.000357816 -0.000223725 0.000633960 -0.001351539 -0.002678530 0.001775676 -0.000113843 0.000632645 -0.001180421 0.001713513 -0.000610277 -0.002017898 -0.000594299 -0.001398566 0.002954507 0.000359769 -0.000857838 -0.000936428 0.001026093 0.002129949 -0.001288479 0.000241349 -0.001506809 0.001657308 -0.001649420 -0.000634251 0.000072832 0.000277767 0.001336111 -0.000396129 -0.001934313 0.002685798 -0.000857162 0.004001062 -0.001046351 -0.000459452 -0.001415653 -0.001611724 0.003449509 -0.000933430 -0.000138262 -0.002874207 0.005246567 -0.001190211 -0.003299574 -0.003120365 0.000639682 0.002590934 -0.001142002 0.002134597 -0.000509558 -0.000302342 0.000288104 0.000210018 0.005102894 -0.001428243 0.002527237 -0.000614833 -0.002797964 -0.002717313 0.004093740 0.002318964 -0.000032040 -0.001267754 0.001315512 -0.001776847 -0.001133775 0.001592877 -0.000671720 0.000363813 -0.004049533 0.000661757 0.001854231 0.000121753 0.003245737 0.001909331 0.001688932 0.010528996 0.002693749 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49842875282 -1471.49842888556 -0.000000132741 -1471.49842888602 -0.000000000465 -1471.49842888682 -0.000000000796 -1471.49842888697 -0.000000000146 -1471.49842889 5 1.466663841633e+03 -7.774571256411e+03 2.700058703799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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) PT253081.600S Wed Nov 6 05:21:12 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 47 48 B F F F 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 1.175262 -0.478717 -0.512763 -0.472677 -1.174954 0.301475 0.319284 -0.947089 0.522284 -0.582323 0.300123 0.401531 0.285303 -0.681635 0.382057 -0.704358 0.386269 -0.932784 0.486353 0.405917 -0.709728 0.344710 0.345531 -0.819199 0.393934 0.394206 -0.725676 0.353901 0.394005 -0.751689 0.345078 0.401857 -0.742275 0.356835 0.378533 -0.612831 0.306357 0.312585 -0.838036 0.414047 0.422355 -0.700195 0.301932 0.403127 -0.593241 0.302692 0.535141 0.307484 -1.00000 -24.65036 -24.64572 -24.64435 -19.13241 -19.13036 -19.12391 -19.12336 -19.12137 -19.11920 -19.11844 -19.11816 -19.11697 -19.11596 -19.11453 -19.11307 -19.11143 -19.11086 -19.10943 -6.85592 -1.19960 -1.15794 -1.15436 -1.02952 -1.02242 -1.01882 -1.01569 -1.01416 -1.01359 -1.00901 -1.00767 -1.00593 -1.00143 -0.99716 -0.99555 -0.99507 -0.98867 -0.98531 -0.58024 -0.54881 -0.54373 -0.54002 -0.53654 -0.53339 -0.53253 -0.52991 -0.52703 -0.52462 -0.52346 -0.52200 -0.52057 -0.51759 -0.51652 -0.51136 -0.49987 -0.49541 -0.44490 -0.43120 -0.42922 -0.42207 -0.42176 -0.41650 -0.41513 -0.41135 -0.40906 -0.40716 -0.40226 -0.40063 -0.39532 -0.39430 -0.38777 -0.38358 -0.37910 -0.37750 -0.37540 -0.37195 -0.35245 -0.33096 -0.32723 -0.32662 -0.32355 -0.32218 -0.32110 -0.32052 -0.31953 -0.31821 -0.31603 -0.31507 -0.31494 -0.31327 -0.31058 -0.30927 -0.00481 0.01856 0.02440 0.02705 0.05447 0.05678 0.06602 0.06989 0.07116 0.09415 0.09544 0.10349 0.10518 0.10627 0.11111 0.11491 0.11894 0.13419 0.13943 0.14039 0.14138 0.14657 0.15017 0.15220 0.15534 0.16006 0.16138 0.16349 0.16599 0.17393 0.17634 0.17910 0.18656 0.18903 0.19535 0.19881 0.19943 0.20163 0.20361 0.20582 0.21257 0.21804 0.21938 0.22330 0.22555 0.22863 0.23243 0.23520 0.23843 0.24394 0.24506 0.24800 0.25179 0.25263 0.25658 0.25738 0.25849 0.26155 0.26479 0.26859 0.26910 0.27054 0.27482 0.27671 0.27886 0.28188 0.28647 0.28836 0.29437 0.29672 0.29883 0.30058 0.30643 0.31274 0.31480 0.32008 0.32374 0.33044 0.33911 0.34402 0.35439 0.36294 0.37262 0.37488 0.38135 0.39758 0.40654 0.40970 0.41887 0.42454 0.43895 0.44558 0.45457 0.46109 0.46910 0.47735 0.49593 0.49948 0.50361 0.50701 0.51100 0.51803 0.52319 0.52694 0.53193 0.53698 0.54040 0.54798 0.55624 0.55670 0.56028 0.56825 0.57434 0.57898 0.58407 0.58767 0.59226 0.59850 0.60744 0.61442 0.61631 0.62118 0.62924 0.63375 0.63713 0.64414 0.65268 0.66385 0.67014 0.67376 0.68428 0.68978 0.70100 0.70652 0.71365 0.71709 0.72668 0.73112 0.75604 0.76998 0.78753 0.83271 0.94700 0.95502 0.96230 0.96967 0.97678 0.98134 0.98703 0.99330 0.99551 1.00402 1.00604 1.00928 1.01406 1.02127 1.02699 1.03520 1.04085 1.04656 1.05622 1.05762 1.06108 1.06581 1.07191 1.07748 1.08220 1.08380 1.09044 1.09470 1.10019 1.10524 1.11208 1.11307 1.12225 1.13472 1.13994 1.14020 1.14808 1.15382 1.15890 1.16857 1.18224 1.18350 1.20911 1.21109 1.22465 1.23308 1.25344 1.26543 1.27152 1.27434 1.28876 1.29414 1.30006 1.30448 1.30712 1.31601 1.32887 1.33843 1.34340 1.34515 1.35480 1.36220 1.36430 1.36998 1.37619 1.38278 1.39081 1.39932 1.40020 1.40807 1.41345 1.42005 1.42139 1.43137 1.43697 1.44065 1.44357 1.45391 1.45776 1.46902 1.47303 1.47944 1.48861 1.49397 1.50041 1.50387 1.50947 1.51602 1.51756 1.52338 1.53550 1.53757 1.55016 1.55405 1.55718 1.56665 1.57234 1.58037 1.58516 1.59758 1.60800 1.61425 1.62199 1.62859 1.63377 1.64529 1.66366 1.66634 1.67562 1.68675 1.69357 1.70442 1.70967 1.71913 1.72408 1.73110 1.74394 1.76010 1.76310 1.76800 1.77413 1.77907 1.78945 1.79572 1.80296 1.81888 1.82776 1.84382 1.84971 1.88006 1.89923 1.93129 2.02745 2.03639 2.07514 2.08934 2.14038 2.15356 2.18072 2.18539 2.20541 2.21840 2.22906 2.23217 2.24218 2.25445 2.27953 2.28969 2.29292 2.31159 2.31546 2.32684 2.33377 2.35040 2.36266 2.37155 2.38838 2.39761 2.40258 2.41397 2.41661 2.44471 2.44899 2.47261 2.47616 2.49397 2.55983 2.58747 2.63332 2.65081 2.66326 2.66724 2.68987 2.69403 2.70526 2.71058 2.72360 2.72674 2.73297 2.74830 2.75410 2.76148 2.77189 2.77911 2.78717 2.79689 2.80422 2.81447 2.81745 2.83425 2.85129 2.86211 2.87176 2.90379 2.92956 2.96812 3.07381 3.07941 3.08740 3.08998 3.09899 3.10110 3.10513 3.11259 3.11729 3.12469 3.12766 3.13330 3.13901 3.14184 3.14380 3.14825 3.15532 3.15724 3.15976 3.16397 3.16827 3.17605 3.17786 3.17945 3.18450 3.19115 3.19922 3.20329 3.21458 3.23217 3.23945 3.30840 3.32650 3.33172 3.33516 3.34444 3.34912 3.35822 3.36433 3.36753 3.37471 3.37775 3.38131 3.39946 3.44616 3.59161 3.67727 3.68529 3.69809 3.71636 3.72101 3.72687 3.73600 3.74899 3.76539 3.78166 3.78387 3.79617 3.80366 3.81996 3.82162 3.82510 3.82864 3.84563 3.86274 3.88265 3.88889 3.90240 3.91609 3.91757 3.93198 3.93673 3.93895 3.94020 3.95221 3.95903 3.96088 3.96895 3.97026 3.97421 3.98599 4.00545 4.01774 4.05351 4.09860 4.21497 4.22387 4.40040 4.66052 4.67363 5.02351 5.03503 5.03732 5.04070 5.04585 5.04991 5.05794 5.06395 5.07699 5.10071 5.12385 5.13518 5.14022 5.16043 5.23291 5.35089 5.37864 5.39335 5.39990 5.40572 5.41907 5.44240 5.44528 5.45738 5.47750 5.49619 5.50138 5.52255 5.55490 5.56274 5.63246 5.65065 5.66811 5.68333 5.69606 5.71378 5.71625 5.72457 5.73180 5.73826 5.76108 5.76957 5.77505 5.81072 5.84158 6.37425 6.41386 6.42828 6.44941 6.46269 6.48893 6.56411 6.66619 6.73711 14.60572 49.89024 49.90232 49.91254 49.91838 49.92140 49.93254 49.93778 49.94022 49.94473 49.94617 49.95964 49.96586 49.98226 49.99008 50.01743 66.85709 66.87120 66.87846 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 47 48 B F F F 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 1.194272 -0.467895 -0.494988 -0.457559 -1.120784 0.298713 0.371996 -0.897797 0.464354 -0.672957 0.305866 0.381429 0.346224 -0.689169 0.374640 -0.753626 0.372062 -0.873061 0.444871 0.400521 -0.724777 0.321131 0.392570 -0.782542 0.379160 0.379855 -0.753068 0.396940 0.396062 -0.778411 0.357000 0.431288 -0.747238 0.367307 0.376942 -0.635875 0.306756 0.326499 -0.890627 0.422885 0.442593 -0.710619 0.299696 0.393304 -0.633982 0.305538 0.516886 0.317616 -1.00000 -1.85149045e+00 -6.22716948e-01 -1.21856484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7060 -1.5828 -0.3097 4.9747 -204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6927 -28.2526 29.5280 -1.2755 -4.2036 4.1842 13.6927 -0.0104 -52.1575 24.0474 -47.2298 77.1518 46.7549 -13.0250 -8.3746 -26.6628 40.0203 -4709.4373 -3174.5763 -2687.5882 -131.7143 175.2377 8.5349 256.9128 1.6377 71.3826 -1444.1855 -1278.9313 -1140.2423 1.1407 21.5780 17.3355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4984289 3.211E-9 1.317E-5 -9.4206388,18.6882434,-9.2676046,-15.5485317,6.4249796,6.3349237 C01 [X(B1F3H29O15)] -1.3364117 -1.2396354 0.7127062 -0.000016395 -0.000019546 0.000021333 0.000001204 -0.000006459 -0.000002516 0.000012713 0.000016537 -0.000010665 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4909,1.7158,.7292;-.5654,2.6876,.5797;1.4873,2.0679,-.2461;1.0543,1.8958,2.02;.0191,.3813,.5792;.9038,2.5269,-2.0417;2.5005,-2.1813,.0822;.1468,-1.0539,-1.7401;.7826,-.7253,-2.4175;-2.1069,2.0305,-1.9233;-1.8002,2.2216,-1.0243;.5112,-1.8756,-1.3655;-2.3348,1.0817,-1.9047;.4776,2.4978,-2.9125;-.457,2.2956,-2.6948;3.2983,-1.6771,.324;3.0727,-1.2472,1.1757;-2.6891,-.0243,1.0573;-3.0832,.8584,1.2036;-1.728,.1554,.9639;-2.0063,-3.554,-.4955;-2.3063,-2.7577,-.9672;-1.0356,-3.4591,-.4506;1.8791,.135,-3.5006;2.5796,.2311,-2.8187;1.3761,.9743,-3.4358;-2.5998,-.8412,-1.6287;-1.6261,-.9161,-1.7256;-2.7379,-.5977,-.6892;.8381,-3.2063,-.0716;1.173,-4.1023,.0592;.6256,-2.8456,.8253;-2.5554,-2.5901,2.1146;-2.7581,-1.6647,1.8704;-2.428,-3.0252,1.2457;2.5806,-.4568,2.7822;2.1813,.394,2.5375;1.8119,-1.0392,2.9064;.1608,-1.8726,2.193;-.769,-2.1585,2.3231;.0925,-1.0326,1.6893;3.5978,.4955,-1.3288;2.9781,1.1191,-.919;3.5081,-.3147,-.7752;-3.2967,2.712,1.3746;-3.7243,2.9991,.5574;.1103,-.0016,-.3222;-2.3485,2.8397,1.2063; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF14 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] 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 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4909,1.7158,.7292;-.5654,2.6876,.5797;1.4873,2.0679,-.2461;1.0543,1.8958,2.02;.0191,.3813,.5792;.9038,2.5269,-2.0417;2.5005,-2.1813,.0822;.1468,-1.0539,-1.7401;.7826,-.7253,-2.4175;-2.1069,2.0305,-1.9233;-1.8002,2.2216,-1.0243;.5112,-1.8756,-1.3655;-2.3348,1.0817,-1.9047;.4776,2.4978,-2.9125;-.457,2.2956,-2.6948;3.2983,-1.6771,.324;3.0727,-1.2472,1.1757;-2.6891,-.0243,1.0573;-3.0832,.8584,1.2036;-1.728,.1554,.9639;-2.0063,-3.554,-.4955;-2.3063,-2.7577,-.9672;-1.0356,-3.4591,-.4506;1.8791,.135,-3.5006;2.5796,.2311,-2.8187;1.3761,.9743,-3.4358;-2.5998,-.8412,-1.6287;-1.6261,-.9161,-1.7256;-2.7379,-.5977,-.6892;.8381,-3.2063,-.0716;1.173,-4.1023,.0592;.6256,-2.8456,.8253;-2.5554,-2.5901,2.1146;-2.7581,-1.6647,1.8704;-2.428,-3.0252,1.2457;2.5806,-.4568,2.7822;2.1813,.394,2.5375;1.8119,-1.0392,2.9064;.1608,-1.8726,2.193;-.769,-2.1585,2.3231;.0925,-1.0326,1.6893;3.5978,.4955,-1.3288;2.9781,1.1191,-.919;3.5081,-.3147,-.7752;-3.2967,2.7121,1.3746;-3.7243,2.9991,.5574;.1103,-.0016,-.3222;-2.3485,2.8397,1.2063; Optimization 14H2OBF3OH CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 12 14 14 16 16 17 18 18 18 18 19 21 21 21 22 23 24 24 25 27 27 30 30 32 33 33 33 36 36 39 39 42 42 45 45 2 3 4 5 20 41 47 14 16 9 12 28 47 24 11 13 15 30 15 26 17 44 36 19 20 29 34 45 22 23 35 27 30 25 26 42 28 29 31 32 39 34 35 40 37 38 40 41 43 44 46 48 1.4431 1.438 1.4198 1.4235 1.8031 1.799 0.9836 0.9699 0.9743 0.9855 0.9738 1.7783 1.7661 1.7651 0.969 0.9759 1.8406 1.8846 0.9807 1.8445 0.9804 1.763 1.8568 0.9777 0.9822 1.8388 1.8321 1.8737 0.9729 0.9764 1.868 2.0486 1.9283 0.9822 0.9807 1.8239 0.9815 0.9803 0.9654 0.9898 1.7417 0.9783 0.9801 1.8496 0.9711 0.9723 0.9814 0.9819 0.9699 0.9853 0.966 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 20 20 41 9 9 9 12 12 28 11 11 13 8 6 6 15 7 7 17 19 19 19 20 20 29 22 22 23 21 9 9 25 22 22 28 12 12 12 23 23 31 34 34 35 18 17 17 37 32 32 40 25 25 43 19 19 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 12 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 23 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 34 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 20 41 47 41 47 47 12 28 47 28 47 47 13 15 15 30 15 26 26 17 44 44 20 29 34 29 34 34 23 35 35 30 25 26 26 28 29 29 23 31 32 31 32 32 35 40 40 33 37 38 38 40 41 41 43 44 44 46 48 48 105.7857 107.414 112.1952 108.0986 112.8142 110.2535 114.5918 131.168 115.517 79.0162 103.6904 104.8164 107.7195 128.5374 111.5006 115.808 101.6289 85.7944 104.3638 94.4042 110.9423 157.6425 103.0428 93.7526 110.9087 104.721 110.0419 103.3079 104.0878 114.3895 136.6134 89.587 104.0604 98.1245 104.4383 98.6654 98.8644 171.0524 93.7131 93.3238 103.6614 79.5331 86.7391 104.6722 77.8231 143.9516 109.1181 104.0047 90.9925 106.8523 103.0352 90.4376 94.4766 161.7803 105.2999 93.7293 103.4114 101.197 95.3742 104.5522 94.6833 106.7938 103.4843 105.4979 90.1723 104.2722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 8 10 16 18 5 21 24 14 8 18 30 21 33 5 16 5 8 10 16 18 5 21 24 14 8 18 30 21 33 5 16 5 9 15 17 19 20 22 25 26 28 29 32 35 40 41 44 47 9 15 17 19 20 22 25 26 28 29 32 35 40 41 44 47 24 14 36 45 18 27 42 24 27 27 39 33 39 39 42 8 24 14 36 45 18 27 42 24 27 27 39 33 39 39 42 8 3 1 1 1 10 7 1 4 2 3 3 1 2 7 1 6 3 1 1 1 10 7 1 4 2 3 3 1 2 7 1 6 -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 -2 170.8727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.9048 179.1526 162.3571 176.0593 167.7975 168.3859 167.3006 177.2486 169.8422 168.0017 168.9637 171.8095 174.165 175.9345 194.1431 183.8176 185.3636 177.8628 178.7735 173.4992 188.7427 178.8902 179.9168 184.458 178.3758 173.6945 179.2861 192.5351 184.5031 177.4205 180.6791 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 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 41 41 41 1 1 1 41 41 41 47 47 47 1 1 20 20 47 47 12 12 28 28 47 47 9 28 47 9 9 12 12 47 47 11 11 13 13 8 8 8 6 6 15 15 7 7 44 44 7 7 17 17 19 19 20 20 34 34 20 20 29 29 34 34 19 20 29 23 23 35 35 22 35 22 22 23 23 21 21 21 9 9 26 26 12 12 23 23 31 31 35 40 34 34 35 35 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 30 30 30 30 30 30 33 33 33 33 33 33 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 39 39 39 39 39 39 24 24 24 24 24 24 12 12 12 27 27 27 27 27 27 14 14 14 14 30 30 30 24 24 24 24 36 36 36 36 42 42 42 42 27 27 27 27 27 27 45 45 45 45 45 45 34 34 34 27 27 27 27 23 23 33 33 33 33 30 30 30 42 42 42 42 39 39 39 39 39 39 34 34 39 39 39 39 20 41 47 20 41 47 20 41 47 9 12 28 9 12 28 9 12 28 19 29 34 19 29 34 19 29 34 32 40 32 40 32 40 25 26 25 26 25 26 30 30 30 22 29 22 29 22 29 6 26 6 26 23 31 32 9 25 9 25 37 38 37 38 25 43 25 43 22 28 22 28 22 28 46 48 46 48 46 48 33 33 33 28 29 28 29 30 30 34 40 34 40 12 31 32 43 44 43 44 40 41 40 41 40 41 18 18 32 41 32 41 -25.4868 -122.4857 94.9694 -144.8518 118.1492 -24.3956 94.1878 -2.8112 -145.3561 18.315 132.3901 -112.2397 146.9092 -99.0157 16.3546 -133.2466 -19.1715 96.1987 5.7357 119.6411 -143.2861 136.687 -109.4076 -12.3347 -120.0718 -6.1664 90.9064 -134.3757 123.8331 111.3309 9.5397 9.3728 -92.4184 -59.5326 -163.2227 147.0151 43.325 50.3494 -53.3407 150.0575 -58.1752 32.7618 139.7811 -136.0119 -6.5651 77.6418 -106.7677 -22.5608 10.7255 107.2884 -94.9245 1.6385 68.9462 166.0824 -17.8411 74.7151 -18.8196 -29.0846 -122.6193 -89.6208 15.1616 25.2537 130.0361 -18.0209 80.6172 -128.717 -30.0789 -162.8749 117.9963 93.422 14.2932 -10.1915 -89.3203 107.3797 4.2083 16.7214 -86.4501 -134.202 122.6265 -167.7625 -38.6933 52.9254 11.7264 -94.9841 111.0554 4.3449 105.9288 4.5314 -8.9638 -99.3753 96.4277 6.0162 -118.6772 98.3216 -9.3255 -69.9786 34.3683 23.1014 127.4483 95.6726 -9.3198 18.2152 -86.7773 -86.9339 168.0737 -45.0718 49.6252 -113.1315 -16.9362 -10.1127 86.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00033 0.00035 0.00045 0.00076 0.00133 0.00160 0.00182 0.00206 0.00223 0.00233 0.00263 0.00337 0.00343 0.00354 0.00377 0.00403 0.00416 0.00431 0.00470 0.00491 0.00501 0.00565 0.00612 0.00646 0.00677 0.00691 0.00710 0.00735 0.00769 0.00808 0.00819 0.00850 0.00892 0.00914 0.00926 0.00947 0.00950 0.00970 0.01018 0.01038 0.01074 0.01106 0.01162 0.01203 0.01234 0.01247 0.01293 0.01322 0.01338 0.01343 0.01368 0.01410 0.01456 0.01473 0.01537 0.01573 0.01596 0.01632 0.01701 0.01748 0.01760 0.01925 0.01936 0.01995 0.02042 0.02110 0.02200 0.02346 0.02650 0.02909 0.03465 0.03485 0.03653 0.03902 0.04032 0.04190 0.04313 0.04696 0.04749 0.04996 0.05407 0.05782 0.06152 0.06498 0.06678 0.06892 0.07306 0.07689 0.08008 0.08145 0.08678 0.10255 0.13035 0.13891 0.14892 0.16475 0.19080 0.20073 0.24281 0.26097 0.29985 0.32466 0.33845 0.35430 0.36216 0.40129 0.40823 0.42411 0.42884 0.43377 0.43842 0.45153 0.45432 0.45948 0.46220 0.46378 0.46949 0.47079 0.47206 0.47288 0.47926 0.48278 0.48648 0.48751 0.49412 0.49515 0.49854 0.49876 0.50374 0.50929 0.52526 0.52606 0.55691 0.86406 1.45764 1.89629 4.76988 Angle between quadratic step and forces= 84.60 degrees. 1 2 3 0.00536296 0.00006198 0.00000000 0.00004543 0.00000706 0.00000706 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.72701 2.71738 2.68311 2.68995 3.40744 3.39971 1.85876 1.83281 1.84108 1.86225 1.84020 3.36043 3.33753 3.33548 1.83105 1.84419 3.47818 3.56146 1.85321 3.48568 1.85268 3.33167 3.50891 1.84766 1.85606 3.47483 3.46220 3.54082 1.83857 1.84512 3.52992 3.87125 3.64391 1.85617 1.85320 3.44667 1.85467 1.85259 1.82433 1.87044 3.29124 1.84881 1.85203 3.49520 1.83515 1.83742 1.85461 1.85555 1.83291 1.86194 1.82540 1.83572 1.84631 1.87473 1.95818 1.88668 1.96898 1.92429 2.00000 2.28931 2.01615 1.37909 1.80974 1.82939 1.88006 2.24340 1.94605 2.02123 1.77376 1.49739 1.82149 1.64766 1.93631 2.75138 1.79844 1.63629 1.93572 1.82773 1.92059 1.80306 1.81667 1.99647 2.38435 1.56359 1.81620 1.71260 1.82279 1.72204 1.72551 2.98543 1.63560 1.62881 1.80923 1.38811 1.51388 1.82687 1.35827 2.51243 1.90447 1.81522 1.58812 1.86493 1.79830 1.57843 1.64893 2.82360 1.83783 1.63589 1.80487 1.76622 1.66459 1.82478 1.65254 1.86390 1.80614 1.84129 1.57380 1.81989 2.98229 2.94794 3.12680 2.83367 3.07282 2.92862 2.93889 2.91995 3.09357 2.96431 2.93218 2.94897 2.99864 3.03975 3.07064 3.38844 3.20822 3.23521 3.10429 3.12019 3.02813 3.29418 3.12222 3.14014 3.21940 3.11325 3.03154 3.12913 3.36037 3.22019 3.09657 3.15345 -0.44483 -2.13778 1.65753 -2.52814 2.06209 -0.42578 1.64389 -0.04906 -2.53694 0.31966 2.31064 -1.95895 2.56405 -1.72815 0.28544 -2.32559 -0.33461 1.67898 0.10011 2.08813 -2.50081 2.38564 -1.90952 -0.21528 -2.09565 -0.10762 1.58662 -2.34530 2.16130 1.94309 0.16650 0.16359 -1.61301 -1.03904 -2.84877 2.56590 0.75616 0.87876 -0.93097 2.61900 -1.01535 0.57180 2.43964 -2.37386 -0.11458 1.35510 -1.86345 -0.39376 0.18719 1.87254 -1.65674 0.02860 1.20334 2.89868 -0.31139 1.30402 -0.32846 -0.50762 -2.14011 -1.56418 0.26462 0.44076 2.26956 -0.31452 1.40704 -2.24654 -0.52498 -2.84270 2.05942 1.63052 0.24946 -0.17788 -1.55893 1.87413 0.07345 0.29184 -1.50884 -2.34227 2.14024 -2.92801 -0.67532 0.92372 0.20466 -1.65779 1.93828 0.07583 1.84881 0.07909 -0.15645 -1.73443 1.68298 0.10500 -2.07131 1.71604 -0.16276 -1.22136 0.59984 0.40320 2.22439 1.66980 -0.16266 0.31791 -1.51455 -1.51728 2.93344 -0.78665 0.86612 -1.97452 -0.29559 -0.17650 1.50243 -0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 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1.40664 -2.24650 -0.52495 -2.84173 2.06288 1.63165 0.25308 -0.17910 -1.55767 1.86325 0.06286 0.28170 -1.51868 -2.34039 2.14241 -2.93132 -0.66956 0.92948 0.20584 -1.65719 1.93893 0.07591 1.84661 0.07681 -0.15533 -1.73276 1.68398 0.10655 -2.06961 1.71737 -0.16162 -1.21939 0.60178 0.40521 2.22638 1.66943 -0.16311 0.31809 -1.51445 -1.51684 2.93380 -0.79161 0.86118 -1.97503 -0.29614 -0.17714 1.50175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000016 0.053689 0.005353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.434927e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2136.4005060627 48 48 48 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) -0.0625415308 PCM SMD-Coulomb. 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0.2201185 0.2120768 0.1798816 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= 592 RedAO= T EigKep= 8.40D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 609 604 604 605 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49842888695 -1471.49842889 1 1.466663830586e+03 -7.774571260954e+03 2.700058719388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.31D+01 9.55D-01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.06D+00 1.46D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.95D-02 1.62D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.61D-04 9.33D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.87D-07 3.46D-05. 92 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.73D-10 1.57D-06. 8 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.32D-13 4.00D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.00D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 823 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.311 -0.163 190.828 -0.872 1.951 186.477 177.771 -0.371 178.538 -0.571 1.528 173.994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30914.100S Wed Nov 6 06:25:49 2024 -24.65037 -24.64572 -24.64435 -19.13241 -19.13036 -19.12391 -19.12336 -19.12137 -19.11920 -19.11844 -19.11816 -19.11697 -19.11596 -19.11453 -19.11307 -19.11142 -19.11086 -19.10943 -6.85592 -1.19960 -1.15794 -1.15436 -1.02952 -1.02242 -1.01882 -1.01569 -1.01416 -1.01359 -1.00901 -1.00767 -1.00593 -1.00143 -0.99716 -0.99555 -0.99507 -0.98867 -0.98531 -0.58024 -0.54881 -0.54373 -0.54002 -0.53654 -0.53339 -0.53253 -0.52991 -0.52703 -0.52462 -0.52346 -0.52200 -0.52057 -0.51759 -0.51652 -0.51136 -0.49987 -0.49541 -0.44490 -0.43120 -0.42922 -0.42207 -0.42176 -0.41650 -0.41513 -0.41135 -0.40906 -0.40716 -0.40226 -0.40063 -0.39532 -0.39430 -0.38777 -0.38358 -0.37910 -0.37750 -0.37540 -0.37195 -0.35245 -0.33096 -0.32723 -0.32662 -0.32355 -0.32218 -0.32110 -0.32052 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0.59226 0.59850 0.60744 0.61442 0.61631 0.62118 0.62924 0.63375 0.63713 0.64414 0.65268 0.66385 0.67014 0.67376 0.68428 0.68978 0.70100 0.70652 0.71365 0.71709 0.72668 0.73112 0.75604 0.76998 0.78753 0.83271 0.94700 0.95502 0.96230 0.96967 0.97678 0.98134 0.98703 0.99330 0.99551 1.00402 1.00604 1.00928 1.01406 1.02127 1.02699 1.03520 1.04085 1.04656 1.05622 1.05762 1.06108 1.06581 1.07191 1.07748 1.08220 1.08380 1.09044 1.09470 1.10019 1.10524 1.11208 1.11307 1.12225 1.13472 1.13994 1.14020 1.14808 1.15382 1.15890 1.16857 1.18224 1.18350 1.20911 1.21109 1.22465 1.23308 1.25344 1.26543 1.27152 1.27434 1.28876 1.29414 1.30006 1.30448 1.30712 1.31601 1.32887 1.33843 1.34340 1.34515 1.35480 1.36220 1.36430 1.36998 1.37619 1.38278 1.39081 1.39932 1.40020 1.40807 1.41345 1.42005 1.42139 1.43137 1.43697 1.44065 1.44357 1.45391 1.45776 1.46902 1.47303 1.47944 1.48861 1.49397 1.50041 1.50387 1.50947 1.51602 1.51756 1.52338 1.53550 1.53757 1.55016 1.55405 1.55718 1.56665 1.57234 1.58037 1.58516 1.59758 1.60800 1.61425 1.62199 1.62859 1.63377 1.64529 1.66366 1.66634 1.67562 1.68675 1.69357 1.70442 1.70967 1.71913 1.72408 1.73110 1.74394 1.76010 1.76310 1.76800 1.77413 1.77907 1.78945 1.79572 1.80296 1.81888 1.82776 1.84382 1.84971 1.88006 1.89923 1.93129 2.02745 2.03639 2.07514 2.08934 2.14038 2.15356 2.18072 2.18539 2.20541 2.21840 2.22906 2.23217 2.24218 2.25445 2.27953 2.28969 2.29292 2.31159 2.31546 2.32684 2.33377 2.35040 2.36266 2.37155 2.38838 2.39761 2.40258 2.41397 2.41661 2.44471 2.44899 2.47261 2.47616 2.49397 2.55983 2.58747 2.63332 2.65081 2.66326 2.66724 2.68987 2.69403 2.70526 2.71058 2.72360 2.72674 2.73297 2.74830 2.75410 2.76148 2.77189 2.77911 2.78717 2.79689 2.80422 2.81447 2.81745 2.83425 2.85129 2.86211 2.87176 2.90379 2.92956 2.96812 3.07381 3.07941 3.08740 3.08998 3.09899 3.10110 3.10513 3.11259 3.11729 3.12469 3.12766 3.13330 3.13901 3.14184 3.14380 3.14825 3.15532 3.15724 3.15976 3.16397 3.16827 3.17605 3.17786 3.17945 3.18450 3.19115 3.19922 3.20329 3.21458 3.23217 3.23945 3.30840 3.32650 3.33172 3.33516 3.34444 3.34912 3.35822 3.36433 3.36753 3.37471 3.37775 3.38131 3.39946 3.44616 3.59161 3.67727 3.68529 3.69809 3.71636 3.72101 3.72687 3.73600 3.74899 3.76539 3.78166 3.78387 3.79617 3.80366 3.81996 3.82162 3.82510 3.82864 3.84563 3.86274 3.88265 3.88889 3.90240 3.91609 3.91757 3.93198 3.93673 3.93895 3.94020 3.95221 3.95903 3.96088 3.96895 3.97026 3.97421 3.98599 4.00545 4.01774 4.05351 4.09860 4.21497 4.22387 4.40040 4.66052 4.67363 5.02351 5.03503 5.03732 5.04070 5.04585 5.04991 5.05794 5.06395 5.07699 5.10071 5.12385 5.13518 5.14022 5.16043 5.23291 5.35089 5.37864 5.39335 5.39990 5.40572 5.41907 5.44240 5.44528 5.45738 5.47750 5.49619 5.50138 5.52255 5.55490 5.56274 5.63246 5.65065 5.66811 5.68333 5.69606 5.71378 5.71625 5.72457 5.73180 5.73826 5.76108 5.76957 5.77505 5.81072 5.84158 6.37425 6.41386 6.42828 6.44941 6.46269 6.48893 6.56411 6.66619 6.73711 14.60572 49.89024 49.90232 49.91254 49.91838 49.92140 49.93254 49.93778 49.94022 49.94473 49.94617 49.95964 49.96586 49.98226 49.99008 50.01743 66.85709 66.87120 66.87846 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 47 48 B F F F 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 1.194272 -0.467896 -0.494988 -0.457559 -1.120784 0.298713 0.371997 -0.897797 0.464354 -0.672957 0.305866 0.381429 0.346224 -0.689169 0.374640 -0.753626 0.372062 -0.873061 0.444871 0.400521 -0.724777 0.321132 0.392570 -0.782541 0.379160 0.379855 -0.753067 0.396940 0.396062 -0.778411 0.357000 0.431288 -0.747238 0.367307 0.376941 -0.635874 0.306756 0.326499 -0.890628 0.422886 0.442593 -0.710619 0.299696 0.393304 -0.633982 0.305538 0.516885 0.317616 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.194272 -0.467896 -0.494988 -0.457559 -0.603898 -0.052014 -0.020867 -0.015816 -0.009568 -0.027669 -0.011076 -0.023527 0.039935 0.009877 -0.002990 -0.002620 -0.025150 -0.017619 -0.010827 -1.00000 -1.85149109e+00 -6.22716758e-01 -1.21857106e-01 1.91310889e+02 -1.62946041e-01 1.90828372e+02 -8.71631556e-01 1.95063611e+00 1.86476902e+02 -11.6004 -9.5612 -0.0009 -0.0001 0.0006 6.7680 17.5310 35.3041 41.7029 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3839 35.0979 41.6155 46.1385 48.3774 52.3453 56.1762 56.8796 62.8643 64.7674 69.4564 77.3994 84.7043 87.4050 88.2250 98.1684 112.6572 115.5950 120.3182 126.7786 133.0072 138.5030 146.3965 147.9272 155.1848 158.8457 165.9440 172.2518 174.7858 177.0992 185.6593 192.5861 197.9736 204.5238 206.7696 216.2178 220.7874 224.4993 232.7626 250.2422 257.6193 260.7955 276.4682 280.3325 319.2205 346.8210 362.0695 367.3703 374.0864 388.9529 416.5504 431.5883 441.3164 444.8604 455.3350 466.9688 477.8898 486.7094 503.1997 506.7890 509.0740 517.9177 525.8303 529.1232 530.5748 548.8307 556.2427 560.0439 566.3628 584.9148 597.4712 618.5838 634.6559 637.9615 661.1380 671.7528 681.8996 686.9602 694.5960 713.7883 741.0041 747.1307 756.2289 774.7108 786.9092 794.1074 816.5187 836.4122 845.0686 881.0448 884.0644 933.3891 936.0032 1078.4051 1237.6666 1607.7990 1614.5295 1615.7889 1625.0091 1630.1778 1637.7596 1638.6197 1648.8233 1651.1576 1654.6982 1659.3767 1667.3769 1677.5389 1680.2342 3282.7772 3330.8329 3369.9729 3390.0306 3431.0172 3453.0402 3456.7081 3465.2251 3468.6705 3488.9342 3492.5975 3502.2233 3510.9709 3514.7394 3532.1013 3567.4458 3576.5978 3589.7025 3623.2633 3646.3959 3664.9224 3667.9436 3696.3393 3723.6253 3724.5751 3740.1418 3765.1747 3826.5778 3829.6996 5.0255 6.4442 7.3523 8.4860 8.0281 7.5340 7.6195 8.0752 7.7745 7.5642 6.7952 7.2567 8.4766 7.5890 8.7889 6.5443 7.3108 5.8893 6.5262 6.4356 6.9269 7.2425 7.1704 7.3556 6.9254 6.4047 8.0497 4.6665 6.8243 7.0408 6.9527 5.3802 3.8112 6.7820 7.2136 4.8879 2.2429 5.5331 5.6842 5.8930 3.7755 4.0690 3.6472 1.4173 1.1099 7.5173 1.0435 4.1128 1.1392 1.1350 1.0344 1.0439 1.0561 1.0571 1.0604 1.1217 1.1965 1.1373 2.2729 1.8530 2.0840 1.3810 1.9495 1.0818 1.1760 1.0602 1.0739 1.0577 1.0538 1.0736 1.0521 1.0578 1.0578 1.0574 1.0559 1.0478 1.0644 1.0324 1.0601 1.0416 4.5542 1.1689 1.0535 1.0434 1.0384 1.0525 1.0682 1.0370 1.0523 1.1260 5.0075 3.1026 1.2359 9.9531 1.1940 1.0720 1.0768 1.0737 1.0731 1.0771 1.0717 1.0747 1.0735 1.0736 1.0677 1.0743 1.0684 1.0650 1.0689 1.0660 1.0645 1.0652 1.0702 1.0601 1.0534 1.0591 1.0566 1.0722 1.0633 1.0725 1.0739 1.0696 1.0688 1.0754 1.0640 1.0612 1.0604 1.0702 1.0669 1.0513 1.0746 1.0558 1.0758 1.0689 1.0662 1.0693 1.0669 1.0727 0.0008 0.0047 0.0075 0.0106 0.0111 0.0122 0.0142 0.0154 0.0181 0.0187 0.0193 0.0256 0.0358 0.0342 0.0403 0.0372 0.0547 0.0464 0.0557 0.0609 0.0722 0.0819 0.0905 0.0948 0.0983 0.0952 0.1306 0.0816 0.1228 0.1301 0.1412 0.1176 0.0880 0.1671 0.1817 0.1346 0.0644 0.1643 0.1814 0.2174 0.1476 0.1631 0.1642 0.0656 0.0666 0.5328 0.0806 0.3270 0.0939 0.1012 0.1058 0.1146 0.1212 0.1233 0.1295 0.1441 0.1610 0.1587 0.3391 0.2804 0.3182 0.2183 0.3176 0.1784 0.1951 0.1881 0.1958 0.1955 0.1992 0.2164 0.2213 0.2385 0.2510 0.2535 0.2719 0.2786 0.2916 0.2870 0.3013 0.3127 1.4734 0.3844 0.3550 0.3690 0.3789 0.3910 0.4196 0.4274 0.4428 0.5150 2.3059 1.5926 0.6379 6.8198 1.0776 1.6327 1.6538 1.6516 1.6695 1.6865 1.6937 1.7002 1.7194 1.7246 1.7225 1.7429 1.7501 1.7658 1.7781 6.7687 6.9584 7.1275 7.2466 7.3527 7.4003 7.4564 7.4755 7.6009 7.6256 7.7080 7.7608 7.7685 7.7792 7.9047 7.9786 7.9978 8.0508 8.2780 8.3579 8.3198 8.5179 8.4992 8.7883 8.7368 8.7875 8.9315 9.2048 9.2694 11.5888 5.8906 1.0059 0.4517 0.8473 0.6153 3.4765 2.7460 0.5278 5.6588 2.9825 4.8582 2.7804 3.1258 1.9475 12.6309 2.6569 19.3172 9.5772 19.4661 12.0460 44.3021 18.3786 20.1799 34.4741 58.0385 69.3909 65.6847 54.8699 68.1238 60.3090 14.5838 28.9643 78.3439 26.0446 56.6269 62.6605 61.2081 29.6221 53.5391 27.6068 0.1200 77.1461 181.1165 65.5675 14.8956 84.9997 18.6674 46.0216 68.8485 27.3441 46.0156 39.9932 4.1398 68.2913 32.4690 46.6019 156.8833 39.3851 8.5892 37.2744 133.5027 180.2902 9.9202 146.7099 23.7174 214.6276 57.8206 18.3255 330.2719 617.1415 193.0088 243.8755 251.0359 456.7648 646.7719 547.7740 130.1403 313.7878 56.2768 22.1877 156.4557 140.4083 186.3407 16.0655 629.6127 103.3840 244.3500 58.7968 369.0103 630.9989 751.8866 169.3612 821.2766 161.4922 109.9009 145.0362 139.5343 80.8761 328.1422 137.0189 203.2718 285.3270 126.0127 5.6813 119.1499 134.6525 46.3670 129.9817 941.7024 1276.1989 1923.1462 688.4015 779.6632 743.3458 107.0622 777.4892 1565.2923 1670.4824 877.9167 179.7579 775.9566 1798.5875 1101.6099 47.3935 698.6181 535.8656 573.2445 428.1637 437.7419 673.2651 408.5324 229.9019 718.4212 244.7782 417.5777 124.8406 193.2392 0.01 0.01 -0.04 0.01 0.02 -0.08 0.02 0.00 -0.02 -0.01 0.04 -0.03 0.02 0.00 -0.04 0.00 0.00 -0.03 -0.02 0.04 0.04 0.03 -0.04 -0.02 0.03 -0.04 -0.02 -0.03 -0.04 0.01 -0.05 -0.09 -0.00 0.02 -0.04 -0.00 -0.00 -0.03 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 -0.01 -0.03 0.05 0.05 -0.03 0.05 0.04 0.04 0.07 -0.11 0.04 0.03 -0.02 0.03 0.04 -0.10 0.01 -0.02 -0.02 0.02 -0.03 -0.04 -0.00 -0.03 0.00 0.03 -0.02 -0.00 0.02 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.06 -0.11 0.03 -0.05 -0.07 0.02 -0.01 -0.11 -0.02 -0.01 0.03 0.00 -0.01 0.06 -0.02 0.01 0.02 0.00 0.09 -0.04 0.02 0.08 -0.06 0.00 0.05 -0.03 -0.05 0.06 0.04 -0.04 0.06 0.02 -0.04 0.06 0.03 -0.03 0.05 0.00 -0.02 0.06 -0.01 -0.01 0.04 -0.01 0.03 -0.01 0.01 0.04 0.01 -0.00 0.01 0.01 0.02 -0.03 -0.19 0.38 -0.15 0.18 0.71 0.03 -0.01 -0.03 0.02 -0.11 0.21 0.03 -0.05 0.01 0.01 -0.06 -0.00 0.02 -0.03 -0.01 0.06 -0.02 0.02 0.03 -0.08 0.05 -0.01 -0.01 -0.00 -0.11 0.36 -0.09 0.05 -0.08 0.05 0.05 -0.07 0.06 -0.02 -0.04 0.00 -0.00 -0.03 0.00 0.03 -0.08 0.02 0.00 -0.06 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.10 0.38 -0.10 -0.10 0.28 -0.08 0.03 -0.05 0.04 0.04 -0.04 0.01 0.03 -0.05 0.05 -0.09 -0.00 -0.05 -0.04 -0.00 -0.01 -0.11 -0.05 -0.03 0.02 -0.00 0.02 0.10 0.05 0.00 -0.01 -0.00 0.00 0.05 -0.08 0.05 0.05 -0.08 0.05 0.06 -0.07 0.05 -0.19 -0.00 -0.03 0.03 -0.04 0.06 -0.13 -0.02 -0.00 -0.06 0.01 -0.03 -0.03 0.00 -0.03 -0.07 0.01 -0.04 -0.05 0.03 0.03 -0.09 0.03 0.05 -0.05 -0.01 0.07 -0.09 -0.04 0.02 -0.08 -0.01 -0.00 -0.05 -0.06 0.04 0.26 0.10 -0.00 0.35 0.16 -0.00 0.12 0.19 -0.03 0.03 0.00 -0.06 0.06 -0.07 -0.12 0.03 -0.10 0.05 0.02 -0.01 -0.02 0.09 0.01 -0.03 0.03 -0.01 -0.05 0.07 0.06 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2136.4005060627 48 48 48 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) -0.0625415308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443074 0.000000 1.437977 2.297665 0.000000 1.419838 2.307550 2.313490 0.000000 1.423461 2.379218 2.383563 2.332697 0.000000 2.916555 3.009282 1.943085 4.113225 3.500829 0.000000 4.432272 5.775265 4.380656 4.740256 3.601623 5.406330 0.000000 3.726638 4.459578 3.711444 4.864512 2.730496 3.672403 3.183067 0.000000 3.993299 4.737982 3.607458 5.161025 3.284538 3.276143 3.364478 0.985461 0.000000 3.726040 3.012124 3.966401 5.055764 3.674498 3.053571 6.556615 3.824405 4.023415 0.000000 2.929114 2.077131 3.381796 4.185900 3.044288 2.905095 6.253510 3.877190 4.158934 0.968951 0.000000 4.157710 5.075961 4.213860 5.097075 3.019532 4.471408 2.479228 0.973791 1.582259 4.735265 4.716593 0.000000 3.914659 3.447016 4.281583 5.249029 3.493034 3.549036 6.162459 3.278203 3.639641 0.975903 1.536365 4.139621 0.000000 3.724733 3.649510 2.883411 5.002453 4.108789 0.969883 5.912280 3.754872 3.275202 2.806500 2.971518 4.639104 3.306164 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5.316875 5.518503 3.737046 6.062673 1.959045 2.809758 3.414941 6.286956 6.109925 1.884645 5.640518 6.382660 6.231424 2.923630 3.222973 4.882696 5.790097 4.354199 2.896772 3.300130 1.928272 4.899584 4.732371 5.393053 4.453985 3.748747 4.469271 0.000000 5.896182 7.028198 6.185713 6.311619 4.658807 6.959389 2.335175 3.685541 4.206014 7.231769 7.071479 2.725061 6.560173 7.271628 7.153704 3.235561 3.606568 5.704506 6.635763 5.230935 3.273547 3.868706 2.356101 5.579008 5.388826 6.166715 5.264779 4.601312 5.304458 0.965394 0.000000 4.564450 5.665267 5.102195 4.908397 3.292612 6.095988 2.123329 3.165552 3.877629 6.228752 5.914596 2.398641 5.625057 6.522675 6.324236 2.959705 2.943793 4.359001 5.255338 3.816454 3.028790 3.437638 2.182669 5.400751 5.153906 5.771626 4.521448 3.911546 4.319747 0.989794 1.570259 0.000000 5.453484 5.845544 6.603963 5.758671 4.220672 7.444743 5.464371 4.951778 5.929534 6.152662 5.794451 4.693090 5.448463 7.769008 7.169684 6.189124 5.861764 2.778305 3.605663 3.089753 2.836042 3.096422 3.105680 7.656407 7.659264 7.679061 4.131920 4.291006 3.444414 4.083465 4.517904 3.441843 0.000000 4.825654 5.041507 6.036140 5.218676 3.683194 6.803198 5.578339 4.674106 5.639625 5.335745 4.939660 4.604757 4.687560 7.118458 6.466901 6.250771 5.886938 1.832118 2.629885 2.279407 3.119630 3.074236 3.402099 7.320520 7.353437 7.225758 3.598139 3.843539 2.773094 4.368173 4.967463 3.733197 0.978346 0.000000 5.591487 6.045607 6.595021 6.078062 4.246942 7.261803 5.133826 4.408008 5.386711 5.975393 5.751201 4.096194 5.176930 7.499138 6.908271 5.954644 5.781394 3.018090 3.938714 3.268936 1.867951 2.232367 2.237118 7.145984 7.224887 7.237650 3.614058 3.730938 3.119682 3.526420 3.941424 3.087696 0.980053 1.533034 0.000000 3.647137 4.963385 4.091406 2.906074 3.480913 5.914763 3.204755 5.170230 5.508343 7.092251 6.391710 4.847516 6.963842 6.751423 6.841111 2.836782 1.856835 5.561628 6.024984 4.716452 6.432377 6.575273 5.704526 6.349450 5.643020 6.493239 6.814723 6.182774 6.352676 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5.091948 4.473695 4.130285 5.417483 7.695653 5.978435 6.544964 3.571583 2.869588 6.561592 3.786397 5.715782 4.979721 7.991395 7.502319 2.820937 1.873722 3.027467 6.665260 6.031869 6.821111 7.562915 7.633479 6.927807 4.704355 5.056218 3.940277 7.363114 8.254901 6.824513 5.404639 4.437540 5.804079 6.823860 6.060918 6.520419 5.800330 5.568831 5.060396 7.730162 6.868162 7.751662 0.000000 4.409630 3.174373 5.354779 5.117791 4.567972 5.328925 8.112420 6.057332 6.560044 3.115799 2.609300 6.737935 3.415973 5.472435 4.663414 8.440297 8.038245 3.234618 2.326189 3.498117 6.855889 6.121785 7.067830 7.487929 7.668097 6.786731 4.559759 4.994325 3.932417 7.727807 8.640690 7.290719 5.918667 4.940485 6.200517 7.526262 6.751627 7.243980 6.442338 6.201071 5.665990 7.964882 7.115987 8.066306 0.965959 0.000000 2.049398 2.915806 2.486885 3.158694 0.983613 3.159099 3.259996 1.766143 2.316505 3.407192 3.014287 2.181944 3.107551 3.618280 3.350962 3.658928 3.545538 3.120936 3.642326 2.249073 4.138778 3.721870 3.644703 3.639986 3.519119 3.499885 3.123618 2.412641 2.933013 3.295849 4.253252 3.109725 4.443410 3.975073 4.247755 3.993287 3.552933 3.794104 3.135193 3.524611 2.260334 3.663701 3.136312 3.442108 4.674499 4.947999 0.000000 3.090832 1.896174 4.173551 3.623830 3.470228 4.607040 7.070191 5.483486 5.970415 3.241562 2.378692 6.084915 3.573387 5.006833 4.369559 7.284684 6.789230 2.888077 2.113158 2.765684 6.625164 6.004784 6.644146 6.880661 6.876945 6.237125 4.652922 4.819122 3.944661 6.952872 7.868174 6.427564 5.509145 4.571481 5.865587 6.135641 5.317258 5.936749 5.429247 5.359550 4.602843 6.876104 5.987557 6.940957 0.971419 1.529507 4.056536 0.000000 BF3H29O15(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 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7765,1.0408,1.446;.2677,2.3912,1.4521;2.1119,1.1284,.92;.8618,.6127,2.7971;-.0535,.1568,.7005;2.4195,2.237,-.6459;1.347,-3.0416,-.1829;.3778,-.5447,-1.9029;1.2871,-.3864,-2.2484;-.395,3.1645,-1.3826;-.3859,2.9617,-.4352;.2631,-1.5062,-1.7999;-.9375,2.4554,-1.7767;2.3552,2.6257,-1.5322;1.3992,2.8273,-1.6166;2.1279,-3.038,.3997;1.7808,-2.7813,1.2799;-2.7043,.933,.3873;-2.7808,1.8297,.7693;-1.7782,.669,.5806;-2.8197,-2.0009,-2.2041;-2.6236,-1.0662,-2.39;-1.9654,-2.3763,-1.9167;2.9294,.1156,-2.656;3.322,-.2944,-1.8544;2.7728,1.0457,-2.3874;-1.953,.8681,-2.3185;-1.1058,.3821,-2.2225;-2.323,.9038,-1.4113;-.3968,-3.1148,-1.0727;-.4758,-4.0651,-1.2235;-.7736,-2.9344,-.1754;-3.8873,-1.5809,.3895;-3.6431,-.6377,.4784;-3.6205,-1.7927,-.5294;1.0612,-2.284,2.9178;1.1096,-1.3142,2.9351;.1459,-2.4592,2.6406;-1.3183,-2.2342,1.3234;-2.2686,-2.0842,1.1294;-.8954,-1.3604,1.1757;3.7578,-.9089,-.1934;3.2994,-.1957,.2777;3.1915,-1.6972,-.0239;-2.3633,3.4653,1.5824;-2.335,4.1108,.8644;.2126,.0142,-.2357;-1.44,3.1816,1.6858; 0.2201185 0.2120768 0.1798816 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= 592 RedAO= T EigKep= 8.40D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 609 604 604 605 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49842888694 -1471.49842889 1 1.466663846406e+03 -7.774571264811e+03 2.700058707425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT265.700S Wed Nov 6 06:26:24 2024 -24.65036 -24.64572 -24.64435 -19.13241 -19.13036 -19.12391 -19.12336 -19.12137 -19.11920 -19.11844 -19.11816 -19.11697 -19.11596 -19.11453 -19.11307 -19.11143 -19.11086 -19.10943 -6.85592 -1.19960 -1.15794 -1.15436 -1.02952 -1.02243 -1.01882 -1.01569 -1.01416 -1.01359 -1.00901 -1.00767 -1.00593 -1.00143 -0.99716 -0.99555 -0.99507 -0.98867 -0.98531 -0.58024 -0.54881 -0.54373 -0.54002 -0.53654 -0.53339 -0.53253 -0.52991 -0.52703 -0.52462 -0.52346 -0.52200 -0.52057 -0.51759 -0.51652 -0.51136 -0.49987 -0.49541 -0.44490 -0.43120 -0.42922 -0.42207 -0.42176 -0.41650 -0.41513 -0.41135 -0.40906 -0.40716 -0.40226 -0.40063 -0.39532 -0.39430 -0.38777 -0.38358 -0.37910 -0.37750 -0.37540 -0.37195 -0.35245 -0.33096 -0.32723 -0.32662 -0.32355 -0.32218 -0.32110 -0.32052 -0.31953 -0.31821 -0.31603 -0.31507 -0.31494 -0.31327 -0.31058 -0.30927 -0.00481 0.01856 0.02440 0.02705 0.05447 0.05678 0.06602 0.06989 0.07116 0.09415 0.09544 0.10349 0.10518 0.10627 0.11111 0.11491 0.11894 0.13419 0.13943 0.14039 0.14138 0.14657 0.15017 0.15220 0.15534 0.16006 0.16138 0.16349 0.16599 0.17393 0.17634 0.17910 0.18656 0.18903 0.19535 0.19881 0.19943 0.20163 0.20361 0.20582 0.21257 0.21804 0.21938 0.22330 0.22555 0.22863 0.23243 0.23520 0.23843 0.24394 0.24506 0.24800 0.25179 0.25263 0.25658 0.25738 0.25849 0.26155 0.26479 0.26859 0.26910 0.27054 0.27482 0.27671 0.27886 0.28188 0.28647 0.28836 0.29437 0.29672 0.29883 0.30058 0.30643 0.31274 0.31480 0.32008 0.32374 0.33044 0.33911 0.34402 0.35439 0.36294 0.37262 0.37488 0.38135 0.39758 0.40654 0.40970 0.41887 0.42454 0.43895 0.44558 0.45457 0.46109 0.46910 0.47735 0.49593 0.49948 0.50361 0.50701 0.51100 0.51803 0.52319 0.52694 0.53193 0.53698 0.54040 0.54798 0.55624 0.55670 0.56028 0.56825 0.57434 0.57898 0.58407 0.58767 0.59226 0.59850 0.60744 0.61442 0.61631 0.62118 0.62924 0.63375 0.63713 0.64414 0.65268 0.66385 0.67014 0.67376 0.68428 0.68978 0.70100 0.70652 0.71365 0.71709 0.72668 0.73112 0.75604 0.76998 0.78753 0.83271 0.94700 0.95502 0.96230 0.96967 0.97678 0.98134 0.98702 0.99330 0.99551 1.00402 1.00604 1.00928 1.01406 1.02127 1.02699 1.03520 1.04085 1.04656 1.05622 1.05762 1.06108 1.06581 1.07191 1.07748 1.08220 1.08380 1.09044 1.09470 1.10019 1.10524 1.11208 1.11307 1.12225 1.13472 1.13994 1.14020 1.14808 1.15382 1.15890 1.16857 1.18224 1.18350 1.20911 1.21109 1.22465 1.23308 1.25344 1.26543 1.27152 1.27434 1.28876 1.29414 1.30006 1.30448 1.30712 1.31601 1.32887 1.33843 1.34340 1.34515 1.35480 1.36220 1.36430 1.36998 1.37619 1.38278 1.39081 1.39932 1.40020 1.40807 1.41345 1.42005 1.42139 1.43137 1.43697 1.44065 1.44357 1.45391 1.45776 1.46902 1.47303 1.47944 1.48861 1.49397 1.50041 1.50387 1.50947 1.51602 1.51756 1.52338 1.53550 1.53757 1.55016 1.55405 1.55718 1.56665 1.57234 1.58037 1.58516 1.59758 1.60800 1.61425 1.62199 1.62859 1.63377 1.64529 1.66366 1.66634 1.67562 1.68675 1.69357 1.70442 1.70967 1.71913 1.72408 1.73110 1.74394 1.76010 1.76310 1.76800 1.77413 1.77907 1.78945 1.79572 1.80296 1.81888 1.82776 1.84382 1.84971 1.88006 1.89923 1.93129 2.02745 2.03639 2.07514 2.08934 2.14038 2.15356 2.18072 2.18539 2.20541 2.21840 2.22906 2.23217 2.24218 2.25445 2.27953 2.28969 2.29292 2.31159 2.31546 2.32684 2.33377 2.35040 2.36266 2.37155 2.38838 2.39761 2.40258 2.41397 2.41661 2.44471 2.44899 2.47261 2.47616 2.49397 2.55983 2.58747 2.63332 2.65081 2.66326 2.66724 2.68987 2.69403 2.70526 2.71058 2.72360 2.72674 2.73297 2.74830 2.75410 2.76148 2.77189 2.77911 2.78717 2.79689 2.80422 2.81447 2.81745 2.83425 2.85129 2.86211 2.87176 2.90379 2.92956 2.96812 3.07381 3.07941 3.08740 3.08998 3.09899 3.10110 3.10513 3.11259 3.11729 3.12469 3.12766 3.13330 3.13901 3.14184 3.14380 3.14825 3.15532 3.15724 3.15976 3.16397 3.16827 3.17605 3.17786 3.17945 3.18450 3.19115 3.19922 3.20329 3.21458 3.23217 3.23945 3.30840 3.32650 3.33172 3.33516 3.34444 3.34912 3.35822 3.36433 3.36753 3.37471 3.37775 3.38131 3.39946 3.44616 3.59161 3.67727 3.68529 3.69809 3.71636 3.72101 3.72687 3.73600 3.74899 3.76539 3.78166 3.78387 3.79617 3.80366 3.81996 3.82162 3.82510 3.82864 3.84563 3.86274 3.88265 3.88889 3.90240 3.91609 3.91757 3.93198 3.93673 3.93895 3.94020 3.95221 3.95903 3.96088 3.96895 3.97026 3.97421 3.98599 4.00545 4.01774 4.05351 4.09860 4.21497 4.22387 4.40040 4.66052 4.67363 5.02351 5.03503 5.03732 5.04070 5.04585 5.04991 5.05794 5.06395 5.07699 5.10071 5.12385 5.13518 5.14022 5.16043 5.23291 5.35089 5.37864 5.39335 5.39990 5.40572 5.41907 5.44240 5.44528 5.45738 5.47750 5.49619 5.50138 5.52255 5.55490 5.56274 5.63246 5.65065 5.66811 5.68333 5.69606 5.71378 5.71625 5.72457 5.73180 5.73826 5.76108 5.76957 5.77505 5.81072 5.84158 6.37425 6.41386 6.42828 6.44941 6.46269 6.48893 6.56411 6.66619 6.73711 14.60572 49.89024 49.90232 49.91254 49.91838 49.92140 49.93254 49.93778 49.94022 49.94473 49.94617 49.95964 49.96586 49.98226 49.99008 50.01743 66.85709 66.87120 66.87846 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 47 48 B F F F 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 1.194271 -0.467895 -0.494988 -0.457559 -1.120785 0.298714 0.371996 -0.897797 0.464354 -0.672958 0.305866 0.381429 0.346224 -0.689169 0.374640 -0.753626 0.372062 -0.873061 0.444871 0.400521 -0.724777 0.321131 0.392570 -0.782542 0.379160 0.379855 -0.753068 0.396940 0.396062 -0.778411 0.357000 0.431288 -0.747239 0.367307 0.376942 -0.635875 0.306756 0.326499 -0.890627 0.422885 0.442593 -0.710619 0.299696 0.393304 -0.633982 0.305538 0.516886 0.317616 -1.00000 -4.7060 -1.5828 -0.3097 4.9747 -204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6927 -28.2526 29.5280 -1.2755 -4.2036 4.1842 13.6927 -0.0105 -52.1574 24.0474 -47.2298 77.1518 46.7549 -13.0250 -8.3746 -26.6628 40.0203 -4709.4372 -3174.5761 -2687.5882 -131.7143 175.2377 8.5349 256.9128 1.6377 71.3826 -1444.1854 -1278.9313 -1140.2423 1.1407 21.5780 17.3355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4984289 RMSD=4.315e-09 Dipole=-1.3364113,-1.2396352,0.7127066 Quadrupole=-9.4206406,18.6882513,-9.2676107,-15.5485312,6.424978,6.3349235 PG=C01 [X(B1F3H29O15)] 0 0.4909478433 1.7158487714 0.7292228189 0 -0.5653570743 2.687609479 0.5796782334 0 1.487283387 2.0678642249 -0.2460613676 0 1.0542974551 1.8958407133 2.0200288759 0 0.0190560098 0.3812838063 0.5792417933 0 0.9037549258 2.526915316 -2.0417076785 0 2.5005107434 -2.1813410862 0.0822257299 0 0.1467920981 -1.0539487561 -1.7401115419 0 0.782627793 -0.7253473968 -2.4175090052 0 -2.1068597909 2.0304600052 -1.9232832843 0 -1.8001640028 2.221644763 -1.0242548984 0 0.5112138582 -1.875593455 -1.365457876 0 -2.3348156544 1.0817362081 -1.9046943582 0 0.4776137796 2.4978380316 -2.912472933 0 -0.4569888175 2.295636792 -2.6948487503 0 3.2983039284 -1.6770903065 0.3239616117 0 3.0727333851 -1.2471919447 1.175714194 0 -2.6891007242 -0.0243402123 1.0572791771 0 -3.0832448334 0.8583959504 1.2035845212 0 -1.7280315203 0.155448088 0.9639334774 0 -2.006304052 -3.5539957756 -0.4955083906 0 -2.3063067558 -2.7577221097 -0.9672470389 0 -1.0355632733 -3.4591297633 -0.4506198445 0 1.8791311839 0.1349523082 -3.5005631797 0 2.5796015191 0.2310606314 -2.8187207417 0 1.3761128945 0.9742948424 -3.4357759623 0 -2.5998438916 -0.8412157994 -1.6286904923 0 -1.6260603351 -0.9160879674 -1.7255659186 0 -2.7379193409 -0.5977115869 -0.6891581572 0 0.838113164 -3.2063461198 -0.0715792934 0 1.1729575813 -4.1023085686 0.0592495381 0 0.6256490751 -2.8456009355 0.8253116319 0 -2.5553532662 -2.5901121808 2.1145889886 0 -2.7581480353 -1.6646979701 1.8703694963 0 -2.428019268 -3.0252073124 1.2456919013 0 2.5805551665 -0.4567890844 2.782219671 0 2.1813437069 0.3939894815 2.5375110988 0 1.8119058108 -1.0391759937 2.9063646952 0 0.1608393593 -1.872643913 2.1930302772 0 -0.7689553639 -2.158547155 2.3231058533 0 0.0924665494 -1.0325649848 1.6892953924 0 3.5977970162 0.495456942 -1.328760945 0 2.9781309114 1.119072379 -0.9190183149 0 3.5081081376 -0.3147030029 -0.7752206515 0 -3.2966968046 2.7120496993 1.3745841156 0 -3.7243321935 2.9990948383 0.5573882549 0 0.110338547 -0.0016356083 -0.3221655253 0 -2.3485159442 2.8397089194 1.2063244457 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4909,1.7158,.7292;-.5654,2.6876,.5797;1.4873,2.0679,-.2461;1.0543,1.8958,2.02;.0191,.3813,.5792;.9038,2.5269,-2.0417;2.5005,-2.1813,.0822;.1468,-1.0539,-1.7401;.7826,-.7253,-2.4175;-2.1069,2.0305,-1.9233;-1.8002,2.2216,-1.0243;.5112,-1.8756,-1.3655;-2.3348,1.0817,-1.9047;.4776,2.4978,-2.9125;-.457,2.2956,-2.6948;3.2983,-1.6771,.324;3.0727,-1.2472,1.1757;-2.6891,-.0243,1.0573;-3.0832,.8584,1.2036;-1.728,.1554,.9639;-2.0063,-3.554,-.4955;-2.3063,-2.7577,-.9672;-1.0356,-3.4591,-.4506;1.8791,.135,-3.5006;2.5796,.2311,-2.8187;1.3761,.9743,-3.4358;-2.5998,-.8412,-1.6287;-1.6261,-.9161,-1.7256;-2.7379,-.5977,-.6892;.8381,-3.2063,-.0716;1.173,-4.1023,.0592;.6256,-2.8456,.8253;-2.5554,-2.5901,2.1146;-2.7581,-1.6647,1.8704;-2.428,-3.0252,1.2457;2.5806,-.4568,2.7822;2.1813,.394,2.5375;1.8119,-1.0392,2.9064;.1608,-1.8726,2.193;-.769,-2.1585,2.3231;.0925,-1.0326,1.6893;3.5978,.4955,-1.3288;2.9781,1.1191,-.919;3.5081,-.3147,-.7752;-3.2967,2.7121,1.3746;-3.7243,2.9991,.5574;.1103,-.0016,-.3222;-2.3485,2.8397,1.2063; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2136.4005060627 48 48 48 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) -0.0625415308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443074 0.000000 1.437977 2.297665 0.000000 1.419838 2.307550 2.313490 0.000000 1.423461 2.379218 2.383563 2.332697 0.000000 2.916555 3.009282 1.943085 4.113225 3.500829 0.000000 4.432272 5.775265 4.380656 4.740256 3.601623 5.406330 0.000000 3.726638 4.459578 3.711444 4.864512 2.730496 3.672403 3.183067 0.000000 3.993299 4.737982 3.607458 5.161025 3.284538 3.276143 3.364478 0.985461 0.000000 3.726040 3.012124 3.966401 5.055764 3.674498 3.053571 6.556615 3.824405 4.023415 0.000000 2.929114 2.077131 3.381796 4.185900 3.044288 2.905095 6.253510 3.877190 4.158934 0.968951 0.000000 4.157710 5.075961 4.213860 5.097075 3.019532 4.471408 2.479228 0.973791 1.582259 4.735265 4.716593 0.000000 3.914659 3.447016 4.281583 5.249029 3.493034 3.549036 6.162459 3.278203 3.639641 0.975903 1.536365 4.139621 0.000000 3.724733 3.649510 2.883411 5.002453 4.108789 0.969883 5.912280 3.754872 3.275202 2.806500 2.971518 4.639104 3.306164 0.000000 3.599862 3.299684 3.135065 4.967282 3.822438 1.526993 6.041711 3.534940 3.277181 1.840572 2.144873 4.483733 2.371525 0.980677 0.000000 4.422389 5.834713 4.198739 4.547312 3.880147 5.385529 0.974258 3.818472 3.840586 6.929057 6.558369 3.265182 6.656581 5.988391 6.244838 0.000000 3.955323 5.391996 3.940139 3.829570 3.511788 5.412962 1.547834 4.135277 4.292803 6.868404 6.373211 3.662489 6.644878 6.121533 6.323910 0.980396 0.000000 3.639861 3.477508 4.849557 4.315902 2.779778 5.387136 5.703985 4.114338 4.961700 3.666737 3.188643 4.420272 3.181542 5.669956 4.943994 6.254467 5.891360 0.000000 3.706089 3.174120 4.945100 4.343055 3.200267 5.404817 6.455678 4.770277 5.528610 3.479133 2.909985 5.195653 3.204906 5.684137 4.915350 6.922903 6.506177 0.977741 0.000000 2.722831 2.812704 3.931879 3.447558 1.803137 4.645862 4.911065 3.505633 4.302716 3.463409 2.868321 3.816466 3.074935 5.037677 4.425228 5.388117 5.005956 0.982187 1.545371 0.000000 5.958817 6.495382 6.623646 6.737650 4.554514 6.916405 4.746508 3.526343 4.412876 5.764963 5.803455 3.148292 4.856309 6.973970 6.438608 5.686226 5.823311 3.916099 4.849321 3.995920 0.000000 5.542155 5.922459 6.180430 6.470945 4.201464 6.275855 4.953696 3.085102 3.971816 4.886765 5.005350 2.979118 3.952349 6.257398 5.651639 5.852063 5.983983 3.422954 4.288642 3.542657 0.972929 0.000000 5.522922 6.250201 6.079002 6.256783 4.113589 6.490397 3.797432 2.974164 3.827275 5.783771 5.760631 2.395211 4.941847 6.620868 6.203922 4.749531 4.941228 4.099479 5.056720 3.942797 0.976398 1.540670 0.000000 4.724127 5.398143 3.805453 5.853035 4.490587 2.966666 4.311346 2.741108 1.765061 4.687098 4.901388 3.236073 4.604405 2.809507 3.282558 4.463691 5.020217 6.455079 6.875867 5.739667 6.142906 5.683586 5.542114 0.000000 4.376640 5.241614 3.344485 5.339620 4.257359 2.946720 3.773782 2.955200 2.074802 5.099271 5.134674 3.290622 5.070561 3.092802 3.674058 3.746201 4.287647 6.545825 6.974261 5.733227 6.383925 6.019375 5.682853 0.982245 0.000000 4.322110 4.777931 3.373801 5.542438 4.279443 2.139434 4.857844 2.915524 2.068303 3.941347 4.178523 3.627138 4.015812 1.844541 2.378062 4.986009 5.392529 6.140910 6.436068 5.446436 6.371133 5.794981 5.863667 0.980674 1.543224 0.000000 4.653099 4.633426 5.203751 5.844432 3.637046 4.877509 5.544077 2.757114 3.475165 2.928539 3.222723 3.289059 1.960654 4.718911 3.945677 6.268946 6.340949 2.808858 3.338284 2.911202 2.999261 2.048577 3.269296 4.951568 5.421495 4.729680 0.000000 4.175500 4.407480 4.559146 5.396364 3.114758 4.284178 4.679483 1.778264 2.513353 2.992057 3.219863 2.370289 2.127375 4.181995 3.552663 5.387861 5.532244 3.109581 3.721841 2.896894 2.935334 2.104614 2.905380 4.067145 4.494277 3.938453 0.981451 0.000000 4.217813 4.138032 5.015373 5.285679 3.188759 4.985426 5.526669 3.103903 3.923995 2.971294 2.990058 3.556294 2.112005 4.986503 4.194866 6.215099 6.137040 1.838799 2.412877 2.078421 3.051619 2.220196 3.338058 5.455085 5.787739 5.190412 0.980347 1.552976 0.000000 4.998981 6.093651 5.316875 5.518503 3.737046 6.062673 1.959045 2.809758 3.414941 6.286956 6.109925 1.884645 5.640518 6.382660 6.231424 2.923630 3.222973 4.882696 5.790097 4.354199 2.896772 3.300130 1.928272 4.899584 4.732371 5.393053 4.453985 3.748747 4.469271 0.000000 5.896182 7.028198 6.185713 6.311619 4.658807 6.959389 2.335175 3.685541 4.206014 7.231769 7.071479 2.725061 6.560173 7.271628 7.153704 3.235561 3.606568 5.704506 6.635763 5.230935 3.273547 3.868706 2.356101 5.579008 5.388826 6.166715 5.264779 4.601312 5.304458 0.965394 0.000000 4.564450 5.665267 5.102195 4.908397 3.292612 6.095988 2.123329 3.165552 3.877629 6.228752 5.914596 2.398641 5.625057 6.522675 6.324236 2.959705 2.943793 4.359001 5.255338 3.816454 3.028790 3.437638 2.182669 5.400751 5.153906 5.771626 4.521448 3.911546 4.319747 0.989794 1.570259 0.000000 5.453484 5.845544 6.603963 5.758671 4.220672 7.444743 5.464371 4.951778 5.929534 6.152662 5.794451 4.693090 5.448463 7.769008 7.169684 6.189124 5.861764 2.778305 3.605663 3.089753 2.836042 3.096422 3.105680 7.656407 7.659264 7.679061 4.131920 4.291006 3.444414 4.083465 4.517904 3.441843 0.000000 4.825654 5.041507 6.036140 5.218676 3.683194 6.803198 5.578339 4.674106 5.639625 5.335745 4.939660 4.604757 4.687560 7.118458 6.466901 6.250771 5.886938 1.832118 2.629885 2.279407 3.119630 3.074236 3.402099 7.320520 7.353437 7.225758 3.598139 3.843539 2.773094 4.368173 4.967463 3.733197 0.978346 0.000000 5.591487 6.045607 6.595021 6.078062 4.246942 7.261803 5.133826 4.408008 5.386711 5.975393 5.751201 4.096194 5.176930 7.499138 6.908271 5.954644 5.781394 3.018090 3.938714 3.268936 1.867951 2.232367 2.237118 7.145984 7.224887 7.237650 3.614058 3.730938 3.119682 3.526420 3.941424 3.087696 0.980053 1.533034 0.000000 3.647137 4.963385 4.091406 2.906074 3.480913 5.914763 3.204755 5.170230 5.508343 7.092251 6.391710 4.847516 6.963842 6.751423 6.841111 2.836782 1.856835 5.561628 6.024984 4.716452 6.432377 6.575273 5.704526 6.349450 5.643020 6.493239 6.814723 6.182774 6.352676 4.329011 4.762952 3.654801 5.601281 5.549078 5.834681 0.000000 2.806182 4.078991 3.321423 1.947711 2.917271 5.210648 3.572481 4.953179 5.268923 6.400423 5.646141 4.813887 6.371960 6.085327 6.160735 3.230599 2.311394 5.107574 5.450773 4.220932 6.505551 6.508120 5.841570 6.051180 5.373488 6.055189 6.460861 5.863996 5.966072 4.644786 5.232143 3.980799 5.614270 5.392759 5.882681 0.971121 0.000000 3.751671 4.995376 4.438115 3.158146 3.263053 6.166455 3.123216 4.935845 5.431531 6.935769 6.255379 4.543111 6.696257 6.938997 6.902351 3.047149 2.151304 4.970721 5.519306 4.210858 5.698753 5.909141 5.023306 6.513971 5.914344 6.668338 6.330043 5.769709 5.815805 3.809600 4.230497 3.000193 4.701624 4.727574 4.967808 0.972321 1.525287 0.000000 3.889599 4.891439 4.820397 3.876812 2.775717 6.151508 3.166205 4.017470 4.791658 6.109068 5.564140 3.575697 5.634537 6.728122 6.453498 3.657232 3.147261 3.581664 4.354499 3.031777 3.840794 4.105792 3.307144 6.276940 5.949255 6.423816 4.826051 4.411735 4.281970 2.714022 3.247893 1.741651 2.810448 2.944119 2.987983 2.864754 3.055934 1.982306 0.000000 4.374787 5.154244 5.436339 4.455802 3.180057 6.618392 3.963770 4.309114 5.189884 6.113067 5.608413 3.914639 5.552085 7.116681 6.716915 4.557519 4.111648 3.137533 3.963737 2.849869 3.379777 3.680881 3.075085 6.796148 6.584940 6.897879 4.550188 4.320888 3.922596 3.068398 3.560095 2.158785 1.849580 2.098987 2.159725 3.784969 3.907132 2.872982 0.981417 0.000000 2.938419 3.937471 3.912005 3.100010 1.799049 5.220007 3.114649 3.429904 4.175709 5.222057 4.640613 3.196492 4.824804 5.812775 5.531686 3.543578 3.031802 3.025405 3.727840 2.291667 3.941550 3.973348 3.426354 5.611586 5.301396 5.651689 4.277170 3.824680 3.722529 2.895167 3.639758 2.077944 3.101254 2.925471 3.243494 2.777874 2.667946 2.106602 0.981915 1.552932 0.000000 3.921373 5.077354 2.845869 4.432252 4.057203 3.448620 3.218722 3.805168 3.255904 5.937407 5.675423 3.892329 5.989267 4.031528 4.641997 2.746115 3.095951 6.744513 7.154077 5.808313 6.964074 6.750726 6.154504 2.792938 1.823899 3.099142 6.347236 5.425735 6.461069 4.785364 5.380136 4.963503 7.696665 7.436312 7.438639 4.340704 4.118822 4.845699 5.461098 6.280796 4.871433 0.000000 3.042847 4.154841 1.890953 3.597569 3.397829 2.746905 3.481859 3.662335 3.235366 5.262728 4.904981 3.905510 5.403735 3.482448 4.042020 3.076692 3.161655 6.109882 6.427571 5.159655 6.845547 6.554170 6.106478 2.973326 2.134540 2.986887 5.954844 5.098134 5.972722 4.899701 5.610568 4.929046 7.319855 6.959523 7.147551 4.042347 3.620526 4.544411 5.154837 5.940944 4.445211 0.969934 0.000000 3.935702 5.238583 3.168654 4.326790 3.806895 4.057270 2.287970 3.574345 3.208424 6.192391 5.888364 3.430180 6.112734 4.654259 5.120629 1.763042 2.205727 6.468985 6.981244 5.537405 6.401562 6.309726 5.535136 3.206750 2.309951 3.644924 6.189726 5.255902 6.253028 3.998198 4.527165 4.156407 7.091830 6.934522 6.831437 3.679120 3.638233 4.117771 4.737288 5.593984 4.272677 0.985297 1.535339 0.000000 3.969277 2.844765 5.091948 4.473695 4.130285 5.417483 7.695653 5.978435 6.544964 3.571583 2.869588 6.561592 3.786397 5.715782 4.979721 7.991395 7.502319 2.820937 1.873722 3.027467 6.665260 6.031869 6.821111 7.562915 7.633479 6.927807 4.704355 5.056218 3.940277 7.363114 8.254901 6.824513 5.404639 4.437540 5.804079 6.823860 6.060918 6.520419 5.800330 5.568831 5.060396 7.730162 6.868162 7.751662 0.000000 4.409630 3.174373 5.354779 5.117791 4.567972 5.328925 8.112420 6.057332 6.560044 3.115799 2.609300 6.737935 3.415973 5.472435 4.663414 8.440297 8.038245 3.234618 2.326189 3.498117 6.855889 6.121785 7.067830 7.487929 7.668097 6.786731 4.559759 4.994325 3.932417 7.727807 8.640690 7.290719 5.918667 4.940485 6.200517 7.526262 6.751627 7.243980 6.442338 6.201071 5.665990 7.964882 7.115987 8.066306 0.965959 0.000000 2.049398 2.915806 2.486885 3.158694 0.983613 3.159099 3.259996 1.766143 2.316505 3.407192 3.014287 2.181944 3.107551 3.618280 3.350962 3.658928 3.545538 3.120936 3.642326 2.249073 4.138778 3.721870 3.644703 3.639986 3.519119 3.499885 3.123618 2.412641 2.933013 3.295849 4.253252 3.109725 4.443410 3.975073 4.247755 3.993287 3.552933 3.794104 3.135193 3.524611 2.260334 3.663701 3.136312 3.442108 4.674499 4.947999 0.000000 3.090832 1.896174 4.173551 3.623830 3.470228 4.607040 7.070191 5.483486 5.970415 3.241562 2.378692 6.084915 3.573387 5.006833 4.369559 7.284684 6.789230 2.888077 2.113158 2.765684 6.625164 6.004784 6.644146 6.880661 6.876945 6.237125 4.652922 4.819122 3.944661 6.952872 7.868174 6.427564 5.509145 4.571481 5.865587 6.135641 5.317258 5.936749 5.429247 5.359550 4.602843 6.876104 5.987557 6.940957 0.971419 1.529507 4.056536 0.000000 BF3H29O15(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 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7765,1.0408,1.446;.2677,2.3912,1.4521;2.1119,1.1284,.92;.8618,.6127,2.7971;-.0535,.1568,.7005;2.4195,2.237,-.6459;1.347,-3.0416,-.1829;.3778,-.5447,-1.9029;1.2871,-.3864,-2.2484;-.395,3.1645,-1.3826;-.3859,2.9617,-.4352;.2631,-1.5062,-1.7999;-.9375,2.4554,-1.7767;2.3552,2.6257,-1.5322;1.3992,2.8273,-1.6166;2.1279,-3.038,.3997;1.7808,-2.7813,1.2799;-2.7043,.933,.3873;-2.7808,1.8297,.7693;-1.7782,.669,.5806;-2.8197,-2.0009,-2.2041;-2.6236,-1.0662,-2.39;-1.9654,-2.3763,-1.9167;2.9294,.1156,-2.656;3.322,-.2944,-1.8544;2.7728,1.0457,-2.3874;-1.953,.8681,-2.3185;-1.1058,.3821,-2.2225;-2.323,.9038,-1.4113;-.3968,-3.1148,-1.0727;-.4758,-4.0651,-1.2235;-.7736,-2.9344,-.1754;-3.8873,-1.5809,.3895;-3.6431,-.6377,.4784;-3.6205,-1.7927,-.5294;1.0612,-2.284,2.9178;1.1096,-1.3142,2.9351;.1459,-2.4592,2.6406;-1.3183,-2.2342,1.3234;-2.2686,-2.0842,1.1294;-.8954,-1.3604,1.1757;3.7578,-.9089,-.1934;3.2994,-.1957,.2777;3.1915,-1.6972,-.0239;-2.3633,3.4653,1.5824;-2.335,4.1108,.8644;.2126,.0142,-.2357;-1.44,3.1816,1.6858; 0.2201185 0.2120768 0.1798816 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= 592 RedAO= T EigKep= 8.40D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 609 604 604 605 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49842888694 -1471.49842889 1 1.466663846406e+03 -7.774571264811e+03 2.700058707425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT28303.300S Wed Nov 6 07:33:50 2024 -24.65036 -24.64572 -24.64435 -19.13241 -19.13036 -19.12391 -19.12336 -19.12137 -19.11920 -19.11844 -19.11816 -19.11697 -19.11596 -19.11453 -19.11307 -19.11143 -19.11086 -19.10943 -6.85592 -1.19960 -1.15794 -1.15436 -1.02952 -1.02243 -1.01882 -1.01569 -1.01416 -1.01359 -1.00901 -1.00767 -1.00593 -1.00143 -0.99716 -0.99555 -0.99507 -0.98867 -0.98531 -0.58024 -0.54881 -0.54373 -0.54002 -0.53654 -0.53339 -0.53253 -0.52991 -0.52703 -0.52462 -0.52346 -0.52200 -0.52057 -0.51759 -0.51652 -0.51136 -0.49987 -0.49541 -0.44490 -0.43120 -0.42922 -0.42207 -0.42176 -0.41650 -0.41513 -0.41135 -0.40906 -0.40716 -0.40226 -0.40063 -0.39532 -0.39430 -0.38777 -0.38358 -0.37910 -0.37750 -0.37540 -0.37195 -0.35245 -0.33096 -0.32723 -0.32662 -0.32355 -0.32218 -0.32110 -0.32052 -0.31953 -0.31821 -0.31603 -0.31507 -0.31494 -0.31327 -0.31058 -0.30927 -0.00481 0.01856 0.02440 0.02705 0.05447 0.05678 0.06602 0.06989 0.07116 0.09415 0.09544 0.10349 0.10518 0.10627 0.11111 0.11491 0.11894 0.13419 0.13943 0.14039 0.14138 0.14657 0.15017 0.15220 0.15534 0.16006 0.16138 0.16349 0.16599 0.17393 0.17634 0.17910 0.18656 0.18903 0.19535 0.19881 0.19943 0.20163 0.20361 0.20582 0.21257 0.21804 0.21938 0.22330 0.22555 0.22863 0.23243 0.23520 0.23843 0.24394 0.24506 0.24800 0.25179 0.25263 0.25658 0.25738 0.25849 0.26155 0.26479 0.26859 0.26910 0.27054 0.27482 0.27671 0.27886 0.28188 0.28647 0.28836 0.29437 0.29672 0.29883 0.30058 0.30643 0.31274 0.31480 0.32008 0.32374 0.33044 0.33911 0.34402 0.35439 0.36294 0.37262 0.37488 0.38135 0.39758 0.40654 0.40970 0.41887 0.42454 0.43895 0.44558 0.45457 0.46109 0.46910 0.47735 0.49593 0.49948 0.50361 0.50701 0.51100 0.51803 0.52319 0.52694 0.53193 0.53698 0.54040 0.54798 0.55624 0.55670 0.56028 0.56825 0.57434 0.57898 0.58407 0.58767 0.59226 0.59850 0.60744 0.61442 0.61631 0.62118 0.62924 0.63375 0.63713 0.64414 0.65268 0.66385 0.67014 0.67376 0.68428 0.68978 0.70100 0.70652 0.71365 0.71709 0.72668 0.73112 0.75604 0.76998 0.78753 0.83271 0.94700 0.95502 0.96230 0.96967 0.97678 0.98134 0.98702 0.99330 0.99551 1.00402 1.00604 1.00928 1.01406 1.02127 1.02699 1.03520 1.04085 1.04656 1.05622 1.05762 1.06108 1.06581 1.07191 1.07748 1.08220 1.08380 1.09044 1.09470 1.10019 1.10524 1.11208 1.11307 1.12225 1.13472 1.13994 1.14020 1.14808 1.15382 1.15890 1.16857 1.18224 1.18350 1.20911 1.21109 1.22465 1.23308 1.25344 1.26543 1.27152 1.27434 1.28876 1.29414 1.30006 1.30448 1.30712 1.31601 1.32887 1.33843 1.34340 1.34515 1.35480 1.36220 1.36430 1.36998 1.37619 1.38278 1.39081 1.39932 1.40020 1.40807 1.41345 1.42005 1.42139 1.43137 1.43697 1.44065 1.44357 1.45391 1.45776 1.46902 1.47303 1.47944 1.48861 1.49397 1.50041 1.50387 1.50947 1.51602 1.51756 1.52338 1.53550 1.53757 1.55016 1.55405 1.55718 1.56665 1.57234 1.58037 1.58516 1.59758 1.60800 1.61425 1.62199 1.62859 1.63377 1.64529 1.66366 1.66634 1.67562 1.68675 1.69357 1.70442 1.70967 1.71913 1.72408 1.73110 1.74394 1.76010 1.76310 1.76800 1.77413 1.77907 1.78945 1.79572 1.80296 1.81888 1.82776 1.84382 1.84971 1.88006 1.89923 1.93129 2.02745 2.03639 2.07514 2.08934 2.14038 2.15356 2.18072 2.18539 2.20541 2.21840 2.22906 2.23217 2.24218 2.25445 2.27953 2.28969 2.29292 2.31159 2.31546 2.32684 2.33377 2.35040 2.36266 2.37155 2.38838 2.39761 2.40258 2.41397 2.41661 2.44471 2.44899 2.47261 2.47616 2.49397 2.55983 2.58747 2.63332 2.65081 2.66326 2.66724 2.68987 2.69403 2.70526 2.71058 2.72360 2.72674 2.73297 2.74830 2.75410 2.76148 2.77189 2.77911 2.78717 2.79689 2.80422 2.81447 2.81745 2.83425 2.85129 2.86211 2.87176 2.90379 2.92956 2.96812 3.07381 3.07941 3.08740 3.08998 3.09899 3.10110 3.10513 3.11259 3.11729 3.12469 3.12766 3.13330 3.13901 3.14184 3.14380 3.14825 3.15532 3.15724 3.15976 3.16397 3.16827 3.17605 3.17786 3.17945 3.18450 3.19115 3.19922 3.20329 3.21458 3.23217 3.23945 3.30840 3.32650 3.33172 3.33516 3.34444 3.34912 3.35822 3.36433 3.36753 3.37471 3.37775 3.38131 3.39946 3.44616 3.59161 3.67727 3.68529 3.69809 3.71636 3.72101 3.72687 3.73600 3.74899 3.76539 3.78166 3.78387 3.79617 3.80366 3.81996 3.82162 3.82510 3.82864 3.84563 3.86274 3.88265 3.88889 3.90240 3.91609 3.91757 3.93198 3.93673 3.93895 3.94020 3.95221 3.95903 3.96088 3.96895 3.97026 3.97421 3.98599 4.00545 4.01774 4.05351 4.09860 4.21497 4.22387 4.40040 4.66052 4.67363 5.02351 5.03503 5.03732 5.04070 5.04585 5.04991 5.05794 5.06395 5.07699 5.10071 5.12385 5.13518 5.14022 5.16043 5.23291 5.35089 5.37864 5.39335 5.39990 5.40572 5.41907 5.44240 5.44528 5.45738 5.47750 5.49619 5.50138 5.52255 5.55490 5.56274 5.63246 5.65065 5.66811 5.68333 5.69606 5.71378 5.71625 5.72457 5.73180 5.73826 5.76108 5.76957 5.77505 5.81072 5.84158 6.37425 6.41386 6.42828 6.44941 6.46269 6.48893 6.56411 6.66619 6.73711 14.60572 49.89024 49.90232 49.91254 49.91838 49.92140 49.93254 49.93778 49.94022 49.94473 49.94617 49.95964 49.96586 49.98226 49.99008 50.01743 66.85709 66.87120 66.87846 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 47 48 B F F F 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 1.194271 -0.467895 -0.494988 -0.457559 -1.120785 0.298714 0.371996 -0.897797 0.464354 -0.672958 0.305866 0.381429 0.346224 -0.689169 0.374640 -0.753626 0.372062 -0.873061 0.444871 0.400521 -0.724777 0.321131 0.392570 -0.782542 0.379160 0.379855 -0.753068 0.396940 0.396062 -0.778411 0.357000 0.431288 -0.747239 0.367307 0.376942 -0.635875 0.306756 0.326499 -0.890627 0.422885 0.442593 -0.710619 0.299696 0.393304 -0.633982 0.305538 0.516886 0.317616 -1.00000 -4.7060 -1.5828 -0.3097 4.9747 -204.9585 -147.1779 -177.9813 -4.2036 4.1842 13.6927 -28.2526 29.5280 -1.2755 -4.2036 4.1842 13.6927 -0.0105 -52.1574 24.0474 -47.2298 77.1518 46.7549 -13.0250 -8.3746 -26.6628 40.0203 -4709.4372 -3174.5761 -2687.5882 -131.7143 175.2377 8.5349 256.9128 1.6377 71.3826 -1444.1854 -1278.9313 -1140.2423 1.1407 21.5780 17.3355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4984289 RMSD=4.315e-09 Dipole=-1.3364113,-1.2396352,0.7127066 Quadrupole=-9.4206406,18.6882513,-9.2676107,-15.5485312,6.424978,6.3349235 PG=C01 [X(B1F3H29O15)] 0 0.4909478433 1.7158487714 0.7292228189 0 -0.5653570743 2.687609479 0.5796782334 0 1.487283387 2.0678642249 -0.2460613676 0 1.0542974551 1.8958407133 2.0200288759 0 0.0190560098 0.3812838063 0.5792417933 0 0.9037549258 2.526915316 -2.0417076785 0 2.5005107434 -2.1813410862 0.0822257299 0 0.1467920981 -1.0539487561 -1.7401115419 0 0.782627793 -0.7253473968 -2.4175090052 0 -2.1068597909 2.0304600052 -1.9232832843 0 -1.8001640028 2.221644763 -1.0242548984 0 0.5112138582 -1.875593455 -1.365457876 0 -2.3348156544 1.0817362081 -1.9046943582 0 0.4776137796 2.4978380316 -2.912472933 0 -0.4569888175 2.295636792 -2.6948487503 0 3.2983039284 -1.6770903065 0.3239616117 0 3.0727333851 -1.2471919447 1.175714194 0 -2.6891007242 -0.0243402123 1.0572791771 0 -3.0832448334 0.8583959504 1.2035845212 0 -1.7280315203 0.155448088 0.9639334774 0 -2.006304052 -3.5539957756 -0.4955083906 0 -2.3063067558 -2.7577221097 -0.9672470389 0 -1.0355632733 -3.4591297633 -0.4506198445 0 1.8791311839 0.1349523082 -3.5005631797 0 2.5796015191 0.2310606314 -2.8187207417 0 1.3761128945 0.9742948424 -3.4357759623 0 -2.5998438916 -0.8412157994 -1.6286904923 0 -1.6260603351 -0.9160879674 -1.7255659186 0 -2.7379193409 -0.5977115869 -0.6891581572 0 0.838113164 -3.2063461198 -0.0715792934 0 1.1729575813 -4.1023085686 0.0592495381 0 0.6256490751 -2.8456009355 0.8253116319 0 -2.5553532662 -2.5901121808 2.1145889886 0 -2.7581480353 -1.6646979701 1.8703694963 0 -2.428019268 -3.0252073124 1.2456919013 0 2.5805551665 -0.4567890844 2.782219671 0 2.1813437069 0.3939894815 2.5375110988 0 1.8119058108 -1.0391759937 2.9063646952 0 0.1608393593 -1.872643913 2.1930302772 0 -0.7689553639 -2.158547155 2.3231058533 0 0.0924665494 -1.0325649848 1.6892953924 0 3.5977970162 0.495456942 -1.328760945 0 2.9781309114 1.119072379 -0.9190183149 0 3.5081081376 -0.3147030029 -0.7752206515 0 -3.2966968046 2.7120496993 1.3745841156 0 -3.7243321935 2.9990948383 0.5573882549 0 0.110338547 -0.0016356083 -0.3221655253 0 -2.3485159442 2.8397089194 1.2063244457 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4909,1.7158,.7292;-.5654,2.6876,.5797;1.4873,2.0679,-.2461;1.0543,1.8958,2.02;.0191,.3813,.5792;.9038,2.5269,-2.0417;2.5005,-2.1813,.0822;.1468,-1.0539,-1.7401;.7826,-.7253,-2.4175;-2.1069,2.0305,-1.9233;-1.8002,2.2216,-1.0243;.5112,-1.8756,-1.3655;-2.3348,1.0817,-1.9047;.4776,2.4978,-2.9125;-.457,2.2956,-2.6948;3.2983,-1.6771,.324;3.0727,-1.2472,1.1757;-2.6891,-.0243,1.0573;-3.0832,.8584,1.2036;-1.728,.1554,.9639;-2.0063,-3.554,-.4955;-2.3063,-2.7577,-.9672;-1.0356,-3.4591,-.4506;1.8791,.135,-3.5006;2.5796,.2311,-2.8187;1.3761,.9743,-3.4358;-2.5998,-.8412,-1.6287;-1.6261,-.9161,-1.7256;-2.7379,-.5977,-.6892;.8381,-3.2063,-.0716;1.173,-4.1023,.0592;.6256,-2.8456,.8253;-2.5554,-2.5901,2.1146;-2.7581,-1.6647,1.8704;-2.428,-3.0252,1.2457;2.5806,-.4568,2.7822;2.1813,.394,2.5375;1.8119,-1.0392,2.9064;.1608,-1.8726,2.193;-.769,-2.1585,2.3231;.0925,-1.0326,1.6893;3.5978,.4955,-1.3288;2.9781,1.1191,-.919;3.5081,-.3147,-.7752;-3.2967,2.7121,1.3746;-3.7243,2.9991,.5574;.1103,-.0016,-.3222;-2.3485,2.8397,1.2063; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2136.4005060627 48 48 48 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) -0.0625415308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443074 0.000000 1.437977 2.297665 0.000000 1.419838 2.307550 2.313490 0.000000 1.423461 2.379218 2.383563 2.332697 0.000000 2.916555 3.009282 1.943085 4.113225 3.500829 0.000000 4.432272 5.775265 4.380656 4.740256 3.601623 5.406330 0.000000 3.726638 4.459578 3.711444 4.864512 2.730496 3.672403 3.183067 0.000000 3.993299 4.737982 3.607458 5.161025 3.284538 3.276143 3.364478 0.985461 0.000000 3.726040 3.012124 3.966401 5.055764 3.674498 3.053571 6.556615 3.824405 4.023415 0.000000 2.929114 2.077131 3.381796 4.185900 3.044288 2.905095 6.253510 3.877190 4.158934 0.968951 0.000000 4.157710 5.075961 4.213860 5.097075 3.019532 4.471408 2.479228 0.973791 1.582259 4.735265 4.716593 0.000000 3.914659 3.447016 4.281583 5.249029 3.493034 3.549036 6.162459 3.278203 3.639641 0.975903 1.536365 4.139621 0.000000 3.724733 3.649510 2.883411 5.002453 4.108789 0.969883 5.912280 3.754872 3.275202 2.806500 2.971518 4.639104 3.306164 0.000000 3.599862 3.299684 3.135065 4.967282 3.822438 1.526993 6.041711 3.534940 3.277181 1.840572 2.144873 4.483733 2.371525 0.980677 0.000000 4.422389 5.834713 4.198739 4.547312 3.880147 5.385529 0.974258 3.818472 3.840586 6.929057 6.558369 3.265182 6.656581 5.988391 6.244838 0.000000 3.955323 5.391996 3.940139 3.829570 3.511788 5.412962 1.547834 4.135277 4.292803 6.868404 6.373211 3.662489 6.644878 6.121533 6.323910 0.980396 0.000000 3.639861 3.477508 4.849557 4.315902 2.779778 5.387136 5.703985 4.114338 4.961700 3.666737 3.188643 4.420272 3.181542 5.669956 4.943994 6.254467 5.891360 0.000000 3.706089 3.174120 4.945100 4.343055 3.200267 5.404817 6.455678 4.770277 5.528610 3.479133 2.909985 5.195653 3.204906 5.684137 4.915350 6.922903 6.506177 0.977741 0.000000 2.722831 2.812704 3.931879 3.447558 1.803137 4.645862 4.911065 3.505633 4.302716 3.463409 2.868321 3.816466 3.074935 5.037677 4.425228 5.388117 5.005956 0.982187 1.545371 0.000000 5.958817 6.495382 6.623646 6.737650 4.554514 6.916405 4.746508 3.526343 4.412876 5.764963 5.803455 3.148292 4.856309 6.973970 6.438608 5.686226 5.823311 3.916099 4.849321 3.995920 0.000000 5.542155 5.922459 6.180430 6.470945 4.201464 6.275855 4.953696 3.085102 3.971816 4.886765 5.005350 2.979118 3.952349 6.257398 5.651639 5.852063 5.983983 3.422954 4.288642 3.542657 0.972929 0.000000 5.522922 6.250201 6.079002 6.256783 4.113589 6.490397 3.797432 2.974164 3.827275 5.783771 5.760631 2.395211 4.941847 6.620868 6.203922 4.749531 4.941228 4.099479 5.056720 3.942797 0.976398 1.540670 0.000000 4.724127 5.398143 3.805453 5.853035 4.490587 2.966666 4.311346 2.741108 1.765061 4.687098 4.901388 3.236073 4.604405 2.809507 3.282558 4.463691 5.020217 6.455079 6.875867 5.739667 6.142906 5.683586 5.542114 0.000000 4.376640 5.241614 3.344485 5.339620 4.257359 2.946720 3.773782 2.955200 2.074802 5.099271 5.134674 3.290622 5.070561 3.092802 3.674058 3.746201 4.287647 6.545825 6.974261 5.733227 6.383925 6.019375 5.682853 0.982245 0.000000 4.322110 4.777931 3.373801 5.542438 4.279443 2.139434 4.857844 2.915524 2.068303 3.941347 4.178523 3.627138 4.015812 1.844541 2.378062 4.986009 5.392529 6.140910 6.436068 5.446436 6.371133 5.794981 5.863667 0.980674 1.543224 0.000000 4.653099 4.633426 5.203751 5.844432 3.637046 4.877509 5.544077 2.757114 3.475165 2.928539 3.222723 3.289059 1.960654 4.718911 3.945677 6.268946 6.340949 2.808858 3.338284 2.911202 2.999261 2.048577 3.269296 4.951568 5.421495 4.729680 0.000000 4.175500 4.407480 4.559146 5.396364 3.114758 4.284178 4.679483 1.778264 2.513353 2.992057 3.219863 2.370289 2.127375 4.181995 3.552663 5.387861 5.532244 3.109581 3.721841 2.896894 2.935334 2.104614 2.905380 4.067145 4.494277 3.938453 0.981451 0.000000 4.217813 4.138032 5.015373 5.285679 3.188759 4.985426 5.526669 3.103903 3.923995 2.971294 2.990058 3.556294 2.112005 4.986503 4.194866 6.215099 6.137040 1.838799 2.412877 2.078421 3.051619 2.220196 3.338058 5.455085 5.787739 5.190412 0.980347 1.552976 0.000000 4.998981 6.093651 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2.836042 3.096422 3.105680 7.656407 7.659264 7.679061 4.131920 4.291006 3.444414 4.083465 4.517904 3.441843 0.000000 4.825654 5.041507 6.036140 5.218676 3.683194 6.803198 5.578339 4.674106 5.639625 5.335745 4.939660 4.604757 4.687560 7.118458 6.466901 6.250771 5.886938 1.832118 2.629885 2.279407 3.119630 3.074236 3.402099 7.320520 7.353437 7.225758 3.598139 3.843539 2.773094 4.368173 4.967463 3.733197 0.978346 0.000000 5.591487 6.045607 6.595021 6.078062 4.246942 7.261803 5.133826 4.408008 5.386711 5.975393 5.751201 4.096194 5.176930 7.499138 6.908271 5.954644 5.781394 3.018090 3.938714 3.268936 1.867951 2.232367 2.237118 7.145984 7.224887 7.237650 3.614058 3.730938 3.119682 3.526420 3.941424 3.087696 0.980053 1.533034 0.000000 3.647137 4.963385 4.091406 2.906074 3.480913 5.914763 3.204755 5.170230 5.508343 7.092251 6.391710 4.847516 6.963842 6.751423 6.841111 2.836782 1.856835 5.561628 6.024984 4.716452 6.432377 6.575273 5.704526 6.349450 5.643020 6.493239 6.814723 6.182774 6.352676 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7765,1.0408,1.446;.2677,2.3912,1.4521;2.1119,1.1284,.92;.8618,.6127,2.7971;-.0535,.1568,.7005;2.4195,2.237,-.6459;1.347,-3.0416,-.1829;.3778,-.5447,-1.9029;1.2871,-.3864,-2.2484;-.395,3.1645,-1.3826;-.3859,2.9617,-.4352;.2631,-1.5062,-1.7999;-.9375,2.4554,-1.7767;2.3552,2.6257,-1.5322;1.3992,2.8273,-1.6166;2.1279,-3.038,.3997;1.7808,-2.7813,1.2799;-2.7043,.933,.3873;-2.7808,1.8297,.7693;-1.7782,.669,.5806;-2.8197,-2.0009,-2.2041;-2.6236,-1.0662,-2.39;-1.9654,-2.3763,-1.9167;2.9294,.1156,-2.656;3.322,-.2944,-1.8544;2.7728,1.0457,-2.3874;-1.953,.8681,-2.3185;-1.1058,.3821,-2.2225;-2.323,.9038,-1.4113;-.3968,-3.1148,-1.0727;-.4758,-4.0651,-1.2235;-.7736,-2.9344,-.1754;-3.8873,-1.5809,.3895;-3.6431,-.6377,.4784;-3.6205,-1.7927,-.5294;1.0612,-2.284,2.9178;1.1096,-1.3142,2.9351;.1459,-2.4592,2.6406;-1.3183,-2.2342,1.3234;-2.2686,-2.0842,1.1294;-.8954,-1.3604,1.1757;3.7578,-.9089,-.1934;3.2994,-.1957,.2777;3.1915,-1.6972,-.0239;-2.3633,3.4653,1.5824;-2.335,4.1108,.8644;.2126,.0142,-.2357;-1.44,3.1816,1.6858; 0.2201185 0.2120768 0.1798816 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= 1002 RedAO= T EigKep= 2.34D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 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= 1096 1091 1091 1092 1096 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50938080442 -1471.56034348540 -0.050962680984 -1471.56057114115 -0.000227655750 -1471.56072506833 -0.000153927178 -1471.56073909493 -0.000014026606 -1471.56074022130 -0.000001126371 -1471.56074025578 -0.000000034479 -1471.56074026844 -0.000000012655 -1471.56074026857 -0.000000000132 -1471.56074027 9 1.466487499941e+03 -7.775431322793e+03 2.701032800490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 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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2.31463 2.32090 2.32950 2.34733 2.36278 2.37246 2.38082 2.39368 2.41768 2.45706 2.52612 2.56451 2.60201 2.67134 2.69858 2.71096 2.73911 2.74705 2.75411 2.75481 2.75849 2.77803 2.78264 2.79089 2.79334 2.79814 2.80648 2.81315 2.82242 2.82789 2.84642 2.85167 2.86493 2.88358 2.88506 2.89591 2.90379 2.91432 2.93960 2.97032 2.99750 3.02991 3.04210 3.04534 3.07190 3.09112 3.13632 3.14963 3.15741 3.16411 3.17468 3.18640 3.19244 3.21094 3.22177 3.22501 3.22976 3.24726 3.25063 3.25712 3.26104 3.27752 3.28321 3.28984 3.29623 3.30918 3.31796 3.32239 3.33044 3.33570 3.34475 3.34866 3.35619 3.36018 3.37293 3.38031 3.38635 3.40456 3.40837 3.41107 3.41670 3.42304 3.42736 3.43472 3.44686 3.45114 3.45458 3.45628 3.46342 3.47125 3.47599 3.48084 3.49071 3.49854 3.50520 3.51016 3.51018 3.51305 3.52914 3.53970 3.55462 3.56390 3.56545 3.56932 3.58290 3.58891 3.59164 3.60051 3.60518 3.61372 3.61767 3.62449 3.63045 3.63575 3.65408 3.66047 3.68030 3.68275 3.71400 3.73455 3.74299 3.76381 3.77165 3.78603 3.85602 3.87714 3.89379 3.90630 3.91523 3.94722 3.95837 3.96246 3.97224 3.97741 3.98648 3.99563 4.01665 4.03453 4.06051 4.07967 4.08794 4.10569 4.11226 4.11693 4.12511 4.13626 4.14879 4.15251 4.17041 4.17733 4.17826 4.18527 4.18985 4.20244 4.20951 4.21743 4.22436 4.23210 4.23681 4.24915 4.25387 4.27182 4.27321 4.29516 4.30248 4.30558 4.31524 4.32009 4.33475 4.34373 4.35459 4.36393 4.37123 4.37909 4.39180 4.40089 4.41332 4.41990 4.42456 4.45039 4.48537 4.51458 4.55563 4.64572 4.68999 4.70319 4.70873 4.71850 4.72524 4.73336 4.74170 4.74743 4.75239 4.75310 4.76425 4.77656 4.77900 4.78396 4.79236 4.79778 4.80348 4.82343 4.82799 4.83950 4.84177 4.85592 4.86822 4.88066 4.88696 4.88936 4.89976 4.90530 4.91330 4.92121 4.93264 4.93715 4.94448 4.96661 4.97558 4.97580 5.00002 5.01506 5.01601 5.01920 5.01953 5.02251 5.02839 5.03455 5.03878 5.04318 5.05629 5.05790 5.06459 5.06893 5.07693 5.07864 5.09507 5.09643 5.14443 5.15868 5.15932 5.17673 5.18452 5.18902 5.19632 5.20648 5.20739 5.21889 5.22792 5.23983 5.24146 5.24810 5.24849 5.25151 5.25958 5.26378 5.27658 5.27916 5.28655 5.29170 5.30016 5.30067 5.30914 5.31345 5.32077 5.32472 5.32935 5.33485 5.34391 5.34989 5.35576 5.36021 5.36192 5.37209 5.37519 5.38794 5.38927 5.40180 5.40570 5.41962 5.42427 5.42685 5.42925 5.43514 5.43873 5.44443 5.44749 5.45291 5.46128 5.46958 5.47078 5.47319 5.47919 5.48044 5.48614 5.49554 5.50161 5.51832 5.52852 5.53770 5.54794 5.55921 5.58207 5.58523 5.59073 5.59307 5.59813 5.60054 5.60773 5.61003 5.61915 5.62047 5.62159 5.62478 5.62706 5.63257 5.63816 5.64377 5.65183 5.65511 5.66779 5.67841 5.68162 5.68624 5.69858 5.70381 5.71464 5.73246 5.73903 5.74487 5.75165 5.76058 5.77245 5.78947 5.81793 5.82537 5.82725 5.84146 5.86272 5.87146 5.88132 5.88739 5.89553 5.91059 5.91704 5.92490 5.93859 5.95324 5.98005 5.99795 6.00742 6.04776 6.22905 6.50635 6.53172 6.55748 6.58329 6.63425 6.64647 6.65757 6.66038 6.67595 6.68611 6.70923 6.72890 6.76164 6.77757 6.80021 6.85998 6.87552 6.91185 6.95674 6.97754 6.98280 6.98479 6.98972 6.99400 6.99926 7.01021 7.01246 7.02187 7.02567 7.03672 7.03921 7.04651 7.05382 7.06061 7.06613 7.07211 7.08164 7.08634 7.09545 7.10016 7.10751 7.10861 7.11346 7.11890 7.13547 7.14601 7.15153 7.16223 7.17844 7.20046 7.25167 7.33188 7.39624 7.42276 7.47825 7.48487 7.70208 8.07861 8.08412 14.36072 14.36301 14.36683 14.37093 14.37340 14.37994 14.38136 14.38196 14.38270 14.38338 14.38817 14.38869 14.38891 14.39660 14.39712 14.39927 14.40373 14.40567 14.40952 14.41251 14.41962 14.42176 14.43045 14.43162 14.44060 14.44340 14.44868 14.45157 14.45831 14.46076 14.46946 14.47114 14.47481 14.47839 14.48583 14.49435 14.50138 14.51063 14.53332 14.54025 14.57796 14.58273 14.59209 14.59269 14.62579 14.68260 14.68733 14.68825 14.69170 14.69854 14.70111 14.70197 14.70491 14.71738 14.72179 14.72817 14.74216 14.75476 14.79614 14.82887 15.00980 15.07298 15.08284 15.08322 15.08723 15.08795 15.08982 15.09113 15.09355 15.09503 15.09737 15.10072 15.10511 15.11513 15.11723 16.08274 19.36702 19.38031 19.39023 19.39814 19.41128 19.41622 19.42524 19.46075 19.49487 19.52854 19.55200 19.57934 19.61441 19.64910 19.71310 50.02559 50.03113 50.04332 50.04451 50.05800 50.06394 50.07063 50.07728 50.08710 50.08887 50.09796 50.10373 50.11670 50.13688 50.26834 67.00856 67.08000 67.09492 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 47 48 B F F F 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 1.525876 -0.670522 -0.538205 -0.545529 -1.209418 0.320146 0.399727 -0.892891 0.491655 -0.757720 0.378509 0.343904 0.376982 -0.736397 0.399056 -0.819155 0.424401 -0.932261 0.421443 0.526927 -0.754348 0.344340 0.408559 -0.860794 0.415447 0.403076 -0.925873 0.483118 0.443997 -0.788831 0.321750 0.498725 -0.829332 0.388723 0.404174 -0.664737 0.325895 0.315168 -0.959070 0.408260 0.563103 -0.834057 0.370641 0.448955 -0.674980 0.281413 0.577933 0.382219 -1.00000 -4.6270 -1.7052 -0.4905 4.9555 -201.1100 -145.0345 -175.1692 -4.3765 3.7570 13.0678 -27.3388 28.7368 -1.3980 -4.3765 3.7570 13.0678 -0.9812 -53.0311 21.0976 -46.2910 73.7681 45.1921 -12.4770 -8.0153 -26.9153 38.1264 -4630.7039 -3146.0266 -2654.3257 -130.3355 164.8768 6.3365 244.7120 0.4008 66.3077 -1415.2687 -1255.2037 -1119.8936 2.6002 19.2363 14.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 06-Nov-2024 0 Single Point 14H2OBF3OH CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5607403 RMSD=6.239e-09 Dipole=-1.3029941,-1.296651,0.6496641 Quadrupole=-8.9689692,17.8676622,-8.898693,-15.3238579,6.1310377,6.0225751 PG=C01 [X(B1F3H29O15)] 0 0.4909478433 1.7158487714 0.7292228189 0 -0.5653570743 2.687609479 0.5796782334 0 1.487283387 2.0678642249 -0.2460613676 0 1.0542974551 1.8958407133 2.0200288759 0 0.0190560098 0.3812838063 0.5792417933 0 0.9037549258 2.526915316 -2.0417076785 0 2.5005107434 -2.1813410862 0.0822257299 0 0.1467920981 -1.0539487561 -1.7401115419 0 0.782627793 -0.7253473968 -2.4175090052 0 -2.1068597909 2.0304600052 -1.9232832843 0 -1.8001640028 2.221644763 -1.0242548984 0 0.5112138582 -1.875593455 -1.365457876 0 -2.3348156544 1.0817362081 -1.9046943582 0 0.4776137796 2.4978380316 -2.912472933 0 -0.4569888175 2.295636792 -2.6948487503 0 3.2983039284 -1.6770903065 0.3239616117 0 3.0727333851 -1.2471919447 1.175714194 0 -2.6891007242 -0.0243402123 1.0572791771 0 -3.0832448334 0.8583959504 1.2035845212 0 -1.7280315203 0.155448088 0.9639334774 0 -2.006304052 -3.5539957756 -0.4955083906 0 -2.3063067558 -2.7577221097 -0.9672470389 0 -1.0355632733 -3.4591297633 -0.4506198445 0 1.8791311839 0.1349523082 -3.5005631797 0 2.5796015191 0.2310606314 -2.8187207417 0 1.3761128945 0.9742948424 -3.4357759623 0 -2.5998438916 -0.8412157994 -1.6286904923 0 -1.6260603351 -0.9160879674 -1.7255659186 0 -2.7379193409 -0.5977115869 -0.6891581572 0 0.838113164 -3.2063461198 -0.0715792934 0 1.1729575813 -4.1023085686 0.0592495381 0 0.6256490751 -2.8456009355 0.8253116319 0 -2.5553532662 -2.5901121808 2.1145889886 0 -2.7581480353 -1.6646979701 1.8703694963 0 -2.428019268 -3.0252073124 1.2456919013 0 2.5805551665 -0.4567890844 2.782219671 0 2.1813437069 0.3939894815 2.5375110988 0 1.8119058108 -1.0391759937 2.9063646952 0 0.1608393593 -1.872643913 2.1930302772 0 -0.7689553639 -2.158547155 2.3231058533 0 0.0924665494 -1.0325649848 1.6892953924 0 3.5977970162 0.495456942 -1.328760945 0 2.9781309114 1.119072379 -0.9190183149 0 3.5081081376 -0.3147030029 -0.7752206515 0 -3.2966968046 2.7120496993 1.3745841156 0 -3.7243321935 2.9990948383 0.5573882549 0 0.110338547 -0.0016356083 -0.3221655253 0 -2.3485159442 2.8397089194 1.2063244457