Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OBF3OH CONF175 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:.5302,-.0501,-2.8429;.7924,.0405,-4.2135;1.2728,.97,-2.1863;-.8358,.1975,-2.609;.8473,-1.3591,-2.3105;1.2154,-1.5117,-.5039;.4658,.0919,2.7884;3.5603,.2063,.1458;3.1931,.7404,-.5655;1.7716,3.8608,1.2852;1.1216,3.2272,.9157;2.8804,-.4845,.2907;2.2761,4.1605,.5236;1.5393,-1.6591,.4062;.9115,-1.1784,.978;-.2014,-.1017,2.0825;-.1198,.6394,1.4374;3.3633,1.8557,2.3494;2.8342,2.6077,2.0123;3.461,1.265,1.5732;-2.9009,-1.3406,-.8054;-2.5047,-1.7407,.0067;-2.1904,-.8173,-1.1939;-3.9565,.8795,.5641;-3.6939,.0736,.0791;-3.5641,.7605,1.4544;-2.7662,.4911,3.0373;-3.1088,-.3743,3.2818;-1.8481,.3107,2.7521;.0967,1.93,.3239;-.7905,2.1963,-.0353;.5734,1.5609,-.4316;-1.8634,-2.4144,1.4406;-1.2841,-1.6873,1.7169;-1.249,-3.0935,1.0895;-1.0486,-3.4256,-2.2266;-1.8166,-2.9459,-1.8903;-.3822,-2.724,-2.3497;-.0319,-4.1342,.2872;.649,-3.4484,.3774;-.3786,-3.9906,-.6167;1.6796,.4768,3.9076;2.3161,.9954,3.3527;2.1323,-.3541,4.0826;-2.2862,2.5827,-.6634;-2.9221,1.98,-.2017;1.687,-1.6964,-2.6406;-2.2276,2.2273,-1.5562; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521625/Gau-2127971.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521625/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF175/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 CONF175 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 R53 R54 1 1 1 1 3 5 5 5 6 7 7 8 8 8 10 10 10 11 12 14 14 15 16 16 16 17 18 18 18 21 21 21 22 24 24 24 26 27 27 30 30 31 33 33 35 36 36 36 39 39 42 42 45 45 2 3 4 5 32 6 38 47 14 16 42 9 12 20 11 13 19 30 14 15 40 16 17 29 34 30 19 20 43 22 23 25 33 25 26 46 27 28 29 31 32 45 34 35 39 37 38 41 40 41 43 44 46 48 1.3984 1.4224 1.4077 1.4482 1.9792 1.85 1.8375 0.9632 0.9772 0.9904 1.6953 0.9624 0.98 1.7798 0.98 0.9614 1.7968 1.7559 1.7865 0.9758 1.9988 1.902 0.9859 1.8249 1.9545 1.7183 0.9792 0.9803 1.6863 0.9882 0.9641 1.847 1.7091 0.9766 0.9802 1.6934 1.793 0.9624 0.9781 0.9935 0.9666 1.6676 0.9699 0.9807 1.7911 0.966 0.9754 1.833 0.9706 0.9787 0.9909 0.9622 0.9903 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 6 6 38 9 9 12 11 11 13 6 6 6 12 12 15 7 7 7 7 15 15 15 17 17 29 19 19 20 22 22 23 25 25 26 26 26 28 11 11 11 17 17 31 22 22 34 37 37 38 35 35 40 14 7 7 43 31 31 46 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 40 42 42 42 45 45 45 3 4 5 4 5 5 32 6 38 47 38 47 47 12 20 20 13 19 19 12 15 40 15 40 40 15 17 29 34 17 29 34 29 34 34 20 43 43 23 25 25 26 46 46 28 29 29 17 31 32 31 32 32 34 35 35 38 41 41 40 41 41 39 43 44 44 46 48 48 107.9403 109.4753 112.1976 107.6829 111.3567 108.0837 116.0305 118.4977 121.1319 112.4244 95.3155 97.6039 108.4134 103.6326 103.9715 105.1912 104.5323 95.3906 103.1526 95.1334 104.9647 88.5083 101.3617 157.2247 99.3696 97.4924 105.295 107.5862 131.6823 89.839 150.3409 75.8919 98.3291 122.225 75.6462 104.1257 105.1335 103.0337 104.8038 95.0786 95.3792 104.0755 98.4779 104.1889 101.5903 100.8382 104.022 114.2099 116.4259 104.9315 108.8488 106.3708 105.0788 99.6488 101.984 104.2946 103.2959 97.9284 94.7525 91.4065 95.0325 103.3421 161.1425 102.0721 105.1238 104.5697 105.029 102.0754 104.2919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 5 16 10 8 14 16 10 8 21 21 24 16 30 3 16 33 5 36 18 24 5 16 10 8 14 16 10 8 21 21 24 16 30 3 16 33 5 36 18 24 6 7 11 12 15 17 19 20 22 25 26 29 31 32 34 35 38 41 43 46 6 7 11 12 15 17 19 20 22 25 26 29 31 32 34 35 38 41 43 46 14 42 30 14 16 30 18 18 33 24 27 27 45 30 33 39 36 39 42 45 14 42 30 14 16 30 18 18 33 24 27 27 45 30 33 39 36 39 42 45 8 8 8 1 1 5 1 7 3 7 1 21 1 13 1 1 21 6 1 4 8 8 8 1 1 5 1 7 3 7 1 21 1 13 1 1 21 6 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1297 173.4464 173.729 178.7597 179.7381 174.1623 178.1526 181.2289 171.7182 176.7963 174.6604 178.1888 182.2468 174.6511 171.3509 174.6519 172.4553 177.5277 177.1015 188.8385 178.1756 176.5851 181.2429 185.5943 182.5711 181.7197 181.8742 178.5324 174.6211 181.127 179.6244 178.6099 168.6064 184.7846 178.6177 186.9395 173.9799 180.067 181.1043 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 38 38 38 47 47 47 1 1 6 6 47 47 9 9 9 20 20 20 9 9 12 12 11 11 13 13 13 13 13 19 19 19 6 6 6 6 12 12 12 12 40 40 40 40 7 7 15 15 17 17 34 34 7 7 7 15 15 15 29 29 29 34 34 34 7 7 15 15 17 17 29 29 15 15 17 17 29 29 34 34 6 12 15 19 19 20 20 22 22 23 23 23 23 25 25 25 25 46 46 25 25 26 26 11 11 17 17 32 32 22 22 34 34 37 37 38 38 35 41 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 36 36 39 39 3 3 3 5 5 5 5 5 5 5 5 5 30 30 30 14 14 14 14 14 14 14 14 14 36 36 36 36 36 36 14 14 14 14 14 14 18 18 18 18 18 18 18 18 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 40 40 40 42 42 42 42 24 24 24 24 33 33 33 33 27 27 27 27 45 45 45 45 45 45 45 45 45 45 39 39 39 39 39 39 39 39 40 40 32 32 32 6 38 47 6 38 47 6 38 47 11 17 31 12 15 40 12 15 40 12 15 40 37 41 37 41 37 41 6 15 40 6 15 40 19 43 19 43 20 43 20 43 17 31 32 17 31 32 7 17 29 34 7 17 29 34 7 17 29 34 26 28 26 28 26 28 26 28 11 31 32 11 31 32 11 31 32 11 31 32 22 35 22 35 22 35 22 35 43 44 43 44 43 44 43 44 39 39 39 7 44 7 44 26 46 26 46 34 35 34 35 28 29 28 29 31 48 31 48 46 48 46 48 46 48 40 41 40 41 35 40 35 40 14 14 155.9532 37.8514 -80.4743 156.2694 -86.9189 43.5062 35.1538 151.9655 -77.6094 -82.9308 33.8809 164.306 -177.2052 57.3878 -56.3413 -56.1973 47.14 146.555 172.1906 -84.472 14.943 63.0997 166.4371 -94.148 -44.9011 -143.0331 81.2834 -16.8486 -179.6789 82.189 22.8821 -83.0199 116.4677 130.6565 24.7545 -135.7579 8.413 117.3387 -99.8188 9.1069 49.7804 -56.7444 -55.9885 -162.5132 143.0885 -88.0185 28.4444 39.2498 168.1428 -75.3943 -149.6853 -44.4493 60.7709 79.0051 -52.18 53.056 158.2762 176.5103 118.3504 -136.4135 -31.1934 -12.9592 156.0611 -100.0565 -56.3988 47.4836 46.6566 150.539 -74.6586 29.2238 -10.2545 -142.5546 104.447 -107.7372 119.9626 6.9643 100.762 -31.5382 -144.5365 179.8845 47.5844 -65.4139 -175.4336 -71.5071 -88.5997 15.3267 -7.0813 96.8452 84.1615 -171.912 64.2877 -44.1895 -26.9675 -135.4447 -130.831 120.6919 140.6178 32.1407 -54.4337 -154.1742 50.4885 59.1993 168.0752 -49.2343 59.6416 7.5168 112.7759 -97.5229 7.7362 35.037 -72.1194 -61.7076 -168.864 -54.0191 52.5869 -155.9592 -49.3532 -73.3332 32.8596 33.2595 139.4523 -129.927 121.8067 1.4581 -106.8082 114.3525 6.0862 93.7446 -9.5753 -7.8238 -111.1437 -7.7793 -99.2815 95.8872 4.3851 -40.1123 55.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2052.1909879451 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= 7.66D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00091 0.00174 0.00210 0.00255 0.00278 0.00294 0.00332 0.00367 0.00382 0.00426 0.00499 0.00530 0.00558 0.00576 0.00632 0.00749 0.00806 0.00852 0.00981 0.01006 0.01074 0.01134 0.01147 0.01336 0.01440 0.01552 0.01628 0.01729 0.01953 0.02082 0.02279 0.02496 0.02764 0.03022 0.03103 0.03143 0.03248 0.03526 0.03540 0.03649 0.03819 0.03876 0.03963 0.04012 0.04144 0.04198 0.04344 0.04404 0.04536 0.04622 0.04650 0.04860 0.04908 0.04995 0.05024 0.05151 0.05289 0.05382 0.05461 0.05594 0.05658 0.05697 0.05761 0.05910 0.05941 0.05986 0.06086 0.06150 0.06215 0.06290 0.06473 0.06664 0.06689 0.06776 0.06823 0.06928 0.06980 0.07057 0.07121 0.07253 0.07350 0.07395 0.07462 0.07533 0.07591 0.07659 0.07841 0.08042 0.08117 0.08245 0.08528 0.08617 0.08849 0.09351 0.09972 0.10632 0.10888 0.11049 0.11965 0.13307 0.14180 0.18880 0.20737 0.24277 0.34574 0.39463 0.41297 0.41988 0.43865 0.44020 0.44769 0.45809 0.46254 0.46977 0.48036 0.48449 0.48672 0.48991 0.49548 0.49668 0.50127 0.50282 0.50572 0.50812 0.51020 0.51174 0.52262 0.52792 0.53917 0.54718 0.54910 0.54974 0.54994 0.55122 0.55166 0.56027 0.63901 -6.70912832e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.66035 2.72986 2.70321 2.71835 3.53929 3.41740 3.48148 1.82360 1.85577 1.86462 3.32561 1.83071 1.85347 3.41981 1.85916 1.82334 3.43533 3.33032 3.47312 1.85048 3.54317 3.54876 1.86461 3.45830 3.51362 3.30841 1.85351 1.85548 3.30521 1.86517 1.83389 3.57861 3.33237 1.84772 1.85505 3.36862 3.43260 1.82423 1.85415 1.86327 1.83700 3.36840 1.84414 1.85172 3.51155 1.83849 1.85043 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-0.00005 0.00015 -0.00001 -0.00020 -0.00014 -0.00008 -0.00002 -0.00007 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00004 -0.00008 -0.00005 -0.00009 0.00032 0.00035 2.66039 2.72982 2.70321 2.71836 3.53915 3.41732 3.48158 1.82360 1.85577 1.86463 3.32551 1.83071 1.85347 3.41983 1.85917 1.82334 3.43539 3.33027 3.47310 1.85048 3.54318 3.54872 1.86461 3.45848 3.51366 3.30847 1.85351 1.85548 3.30527 1.86517 1.83389 3.57864 3.33241 1.84772 1.85505 3.36868 3.43259 1.82423 1.85414 1.86326 1.83701 3.36860 1.84415 1.85173 3.51152 1.83849 1.85043 3.51712 1.84924 1.85262 1.86867 1.82385 1.86267 1.83127 1.87464 1.90538 1.97442 1.86708 1.95140 1.88771 2.07071 1.99792 2.11187 1.95019 1.59654 1.81610 1.94373 1.79528 1.94827 1.78532 1.83662 1.65155 1.93824 1.57620 1.83561 1.60156 1.72829 2.76814 1.76220 1.66211 1.84462 1.89163 2.19611 1.63234 2.63287 1.33303 1.67837 2.23307 1.32621 1.82986 1.80689 1.82131 1.83768 1.59505 1.63636 1.82355 1.67817 1.82222 1.86118 1.78628 1.82711 1.90918 2.08746 1.93442 1.88525 1.81178 1.81469 1.73645 1.75780 1.82416 1.80161 1.73198 1.67700 1.54131 1.63842 1.79935 2.86323 1.74597 1.90310 1.83673 1.80360 1.59611 1.81521 3.08133 3.05412 3.01956 2.92265 3.15150 3.13436 3.06165 3.09916 3.15605 2.98708 3.09517 3.04752 2.93285 3.29863 3.06215 2.95356 3.05486 2.96345 3.07785 3.04717 3.22431 3.12495 3.00842 3.20244 3.22015 3.15890 3.22809 3.08260 3.14183 3.02422 3.12720 3.20923 3.11940 2.97978 3.20668 3.12476 3.25632 3.03554 3.21541 3.17216 2.45167 0.40789 -1.65569 2.85372 -1.54716 0.79510 0.73458 2.61688 -1.32405 -1.31667 0.56564 2.90789 -3.11750 1.05108 -0.87678 -1.05524 0.66986 2.45986 3.02495 -1.53314 0.25686 1.06171 2.78681 -1.70638 -0.60100 -2.34290 1.46275 -0.27915 -2.99036 1.55091 0.42753 -1.40235 1.91279 2.41335 0.58347 -2.38458 0.03707 1.92780 -1.86776 0.02298 0.63760 -1.23863 -1.24185 -3.11808 2.85631 -1.24764 0.90229 0.90255 3.08178 -1.05148 -2.65620 -0.80670 1.09920 1.43141 -1.04731 0.80220 2.70810 3.04031 1.95305 -2.48063 -0.57473 -0.24252 2.88700 -1.47278 -0.84285 1.08056 0.99082 2.91423 -1.24393 0.67947 -0.30102 -2.60255 1.76105 -1.98116 2.00050 0.08091 1.64011 -0.66142 -2.58101 2.99287 0.69134 -1.22825 -2.99427 -1.19969 -1.49338 0.30120 -0.02089 1.77369 1.50208 -2.98653 1.17382 -0.73493 -0.47336 -2.38211 -2.25587 2.11856 2.48570 0.57695 -0.86233 -2.52662 0.98465 1.08682 3.05398 -0.81155 1.15561 0.16691 1.99625 -1.67085 0.15849 0.51419 -1.35254 -1.13143 -2.99816 -1.10713 0.80420 -2.84822 -0.93689 -1.50409 0.13274 0.34800 1.98483 -1.99863 2.47401 0.28813 -1.52241 2.15229 0.34175 1.62582 -0.17187 -0.13360 -1.93129 -0.13577 -1.67495 1.67520 0.13602 -0.82436 0.80902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000883 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.029570e-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 R53 R54 1 1 1 1 3 5 5 5 6 7 7 8 8 8 10 10 10 11 12 14 14 15 16 16 16 17 18 18 18 21 21 21 22 24 24 24 26 27 27 30 30 31 33 33 35 36 36 36 39 39 42 42 45 45 2 3 4 5 32 6 38 47 14 16 42 9 12 20 11 13 19 30 14 15 40 16 17 29 34 30 19 20 43 22 23 25 33 25 26 46 27 28 29 31 32 45 34 35 39 37 38 41 40 41 43 44 46 48 1.4078 1.4446 1.4305 1.4385 1.8729 1.8084 1.8423 0.965 0.982 0.9867 1.7598 0.9688 0.9808 1.8097 0.9838 0.9649 1.8179 1.7623 1.8379 0.9792 1.875 1.8779 0.9867 1.8301 1.8593 1.7507 0.9808 0.9819 1.749 0.987 0.9705 1.8937 1.7634 0.9778 0.9817 1.7826 1.8165 0.9653 0.9812 0.986 0.9721 1.7825 0.9759 0.9799 1.8582 0.9729 0.9792 1.8612 0.9786 0.9804 0.9889 0.9651 0.9857 0.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 6 6 38 9 9 12 11 11 13 6 6 6 12 12 15 7 7 7 7 15 15 15 17 17 29 19 19 20 22 22 23 25 25 26 26 26 28 11 11 11 17 17 31 22 22 34 37 37 38 35 35 40 14 7 7 43 31 31 46 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 40 42 42 42 45 45 45 3 4 5 4 5 5 32 6 38 47 38 47 47 12 20 20 13 19 19 12 15 40 15 40 40 15 17 29 34 17 29 34 29 34 34 20 43 43 23 25 25 26 46 46 28 29 29 17 31 32 31 32 32 34 35 35 38 41 41 40 41 41 39 43 44 44 46 48 48 107.4084 109.1714 113.1264 106.9751 111.8063 108.158 118.6443 114.4757 120.9989 111.7355 91.4687 104.0589 111.3712 102.8608 111.6295 102.2937 105.2314 94.6311 111.0581 90.3097 105.1723 91.765 99.0215 158.6049 100.9663 95.225 105.6883 108.3822 125.8265 93.5337 150.8548 76.3787 96.1639 127.9479 75.9842 104.8448 103.5252 104.3538 105.2924 91.3879 93.7582 104.4816 96.1424 104.409 106.6432 102.347 104.686 109.3805 119.6034 110.836 108.0224 103.8057 103.9753 99.4895 100.7162 104.5172 103.2248 99.231 96.0889 88.3079 93.8737 103.0952 164.0512 100.0313 109.0425 105.2371 103.3364 91.4585 104.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 5 16 10 8 14 16 10 8 21 21 24 16 30 3 16 33 5 36 18 24 5 16 10 8 14 16 10 8 21 21 24 16 30 3 16 33 5 36 18 6 7 11 12 15 17 19 20 22 25 26 29 31 32 34 35 38 41 43 46 6 7 11 12 15 17 19 20 22 25 26 29 31 32 34 35 38 41 43 14 42 30 14 16 30 18 18 33 24 27 27 45 30 33 39 36 39 42 45 14 42 30 14 16 30 18 18 33 24 27 27 45 30 33 39 36 39 42 8 8 8 1 1 5 1 7 3 7 1 21 1 13 1 1 21 6 1 4 8 8 8 1 1 5 1 7 3 7 1 21 1 13 1 1 21 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9927 173.005 167.4512 180.5647 179.5811 175.4212 177.5655 180.8303 171.1477 177.3405 174.607 168.0397 188.9993 175.4439 169.2263 175.0284 169.7911 176.3496 174.5938 184.7417 179.0502 172.3641 183.4897 184.4974 180.9927 184.9597 176.6143 180.0139 173.2766 179.1783 183.8783 178.7218 170.7235 183.7304 179.0357 186.5709 173.9241 184.2296 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 38 38 38 47 47 47 1 1 6 6 47 47 9 9 9 20 20 20 9 9 12 12 11 11 13 13 13 13 13 19 19 19 6 6 6 6 12 12 12 12 40 40 40 40 7 7 15 15 17 17 34 34 7 7 7 15 15 15 29 29 29 34 34 34 7 7 15 15 17 17 29 29 15 15 17 17 29 29 34 34 6 12 15 19 19 20 20 22 22 23 23 23 23 25 25 25 25 46 46 25 25 26 26 11 11 17 17 32 32 22 22 34 34 37 37 38 38 35 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 36 36 39 3 3 3 5 5 5 5 5 5 5 5 5 30 30 30 14 14 14 14 14 14 14 14 14 36 36 36 36 36 36 14 14 14 14 14 14 18 18 18 18 18 18 18 18 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 40 40 40 42 42 42 42 24 24 24 24 33 33 33 33 27 27 27 27 45 45 45 45 45 45 45 45 45 45 39 39 39 39 39 39 39 39 40 32 32 32 6 38 47 6 38 47 6 38 47 11 17 31 12 15 40 12 15 40 12 15 40 37 41 37 41 37 41 6 15 40 6 15 40 19 43 19 43 20 43 20 43 17 31 32 17 31 32 7 17 29 34 7 17 29 34 7 17 29 34 26 28 26 28 26 28 26 28 11 31 32 11 31 32 11 31 32 11 31 32 22 35 22 35 22 35 22 35 43 44 43 44 43 44 43 44 39 39 39 7 44 7 44 26 46 26 46 34 35 34 35 28 29 28 29 31 48 31 48 46 48 46 48 46 48 40 41 40 41 35 40 35 40 14 140.4733 23.3732 -94.8611 163.5074 -88.6525 45.5502 42.0898 149.93 -75.8673 -75.4366 32.4035 166.6062 -178.6253 60.2242 -50.2397 -60.4637 38.3736 140.9342 173.3179 -87.8448 14.7158 60.8298 159.6671 -97.7723 -34.4386 -134.2392 83.8045 -15.9961 -171.3378 88.8616 24.4917 -80.3525 109.5932 138.2721 33.4279 -136.6264 2.1252 110.4545 -107.0138 1.3155 36.5214 -70.9786 -71.1675 -178.6675 163.6713 -71.4675 51.7201 51.7223 176.5834 -60.229 -152.187 -46.2189 62.9972 82.0161 -60.0045 45.9636 155.1797 174.1986 111.9028 -142.1291 -32.913 -13.8941 165.4099 -84.3817 -48.3088 61.8996 56.7677 166.9762 -71.2772 38.9312 -17.2543 -149.1224 100.8909 -113.5133 114.6185 4.6318 93.9646 -37.9036 -147.8903 171.4717 39.6035 -70.3832 -171.5532 -68.7308 -85.5662 17.2562 -1.1889 101.6334 86.07 -171.1077 67.2609 -42.1018 -27.1214 -136.4841 -129.2532 121.384 142.4246 33.0618 -49.3875 -144.7509 56.4368 62.2678 174.9796 -46.5022 66.2096 9.5667 114.3819 -95.7304 9.0847 29.46 -77.4961 -64.828 -171.7841 -63.4381 46.0751 -163.1859 -53.6727 -86.1849 7.6081 19.9301 113.7231 -114.5021 141.7585 16.5132 -87.2262 123.321 19.5816 93.1514 -9.8485 -7.6545 -110.6545 -7.7767 -95.9626 95.9843 7.7984 -47.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0560872179 PCM SMD-Coulomb. 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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:1.3367,-2.1773,.9698;1.9786,-3.174,1.729;-.087,-2.3584,1.1345;1.6598,-.8933,1.5112;1.7199,-2.1885,-.4167;.6085,-1.2704,-1.5086;-1.9479,1.4077,-1.3208;-1.9298,-2.648,-1.1407;-1.4854,-2.7625,-.2875;-4.2899,-.1937,1.6883;-3.3096,-.119,1.724;-1.3332,-2.0319,-1.6166;-4.5144,-.8875,2.3202;-.0195,-.8586,-2.1414;-.345,-.0522,-1.6911;-1.0973,1.4325,-.8214;-1.264,.9353,.0144;-4.2486,-1.1083,-.9518;-4.3269,-.8255,-.0159;-3.4438,-1.6701,-.9783;2.8474,1.4998,.4574;2.3275,1.8102,-.322;2.3821,.7106,.7776;1.2824,3.1546,2.1861;1.9083,2.6735,1.6092;.5683,3.4502,1.5808;-.7777,3.9133,.4523;-.3973,4.5156,-.1992;-.934,3.0797,-.041;-1.5704,.0279,1.48;-1.0083,.4063,2.1962;-1.1716,-.8407,1.3026;1.4149,2.3843,-1.7175;.5239,2.0768,-1.4646;1.7092,1.7479,-2.402;3.8565,-.6115,-1.3513;3.765,.1692,-.778;3.174,-1.2235,-1.007;2.2017,.2988,-3.4559;1.3841,-.1534,-3.1652;2.8724,-.0227,-2.8172;-3.4733,1.2112,-2.1762;-3.7818,.3574,-1.7843;-3.2913,1.0137,-3.1032;.269,.8617,3.3531;.6138,1.7102,2.9887;1.72,-3.0824,-.7802;.8687,.191,2.993; 0.2178087 0.1808727 0.1656770 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= 595 595 595 595 595 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= 7.29D-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= 599 599 599 599 599 MxSgAt= 48 MxSgA2= 48. 1 -7.63773467e-01 -1.07541636e+00 -1.03556115e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.000374355 -0.006445879 0.004628361 0.002344834 0.000683972 -0.010422419 0.005431203 0.006622635 0.006209032 -0.010023932 0.000981977 0.003511837 -0.000770278 -0.003557029 0.002740628 -0.000871802 0.000338665 -0.004028783 -0.000907761 -0.000151450 -0.000900884 0.003128749 0.000305900 0.001656734 -0.001480913 0.002284156 -0.003745170 0.000808217 0.001726081 0.003926181 -0.003042988 -0.002694157 -0.001422123 -0.002104551 -0.002716159 0.000387587 0.001972713 0.002192806 -0.002839219 0.000924791 -0.002210602 0.001189799 -0.001963059 0.001220206 0.002363320 -0.002142521 -0.003098975 -0.000444535 0.000149275 0.000998270 -0.000203498 0.001951448 0.000520530 0.002101113 -0.001020486 0.002005681 -0.000325284 0.000701849 -0.001481031 -0.001685197 -0.001899176 -0.001007375 -0.001114297 -0.000430209 -0.000707082 0.000776552 0.003315849 0.002395854 -0.003582769 -0.002568158 0.001553715 0.000175430 0.000539711 -0.002595506 -0.001744427 0.000387314 0.000116598 0.002178726 -0.001795052 0.002864364 0.000287423 -0.001649170 -0.002708542 0.001541220 0.004378371 -0.001022451 -0.001134475 -0.000160769 0.000994918 0.001855455 0.000666206 0.000025771 0.000172836 0.002174471 -0.001867644 -0.004475133 -0.002275926 -0.000849210 0.001080093 0.002596206 0.003971700 0.001962307 0.000782322 -0.001590728 -0.000173654 -0.000175927 -0.004072729 -0.000166124 -0.003885700 0.002109829 0.001312353 0.003576818 0.004011114 -0.000788664 -0.000525020 -0.002786572 0.001329832 0.003191636 0.003222708 0.000919220 -0.001030990 -0.000392244 -0.002498814 -0.001335267 0.000878534 0.002127266 0.000889803 0.000729291 -0.000415694 0.001306592 -0.002823405 0.001503609 -0.000547605 0.002473607 0.000686568 -0.001030373 -0.000191928 0.000502066 0.001435143 0.000617042 -0.001258188 0.000609751 -0.000875227 -0.003756199 0.010422419 0.002536011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49665404776 -1471.49665467301 -0.000000625248 -1471.49665467254 0.000000000471 -1471.49665468079 -0.000000008250 -1471.49665468086 -0.000000000074 -1471.49665468 5 1.466663918909e+03 -7.652405777552e+03 2.639296785360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323861928 LenY= 11323487996 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) PT85622.400S Wed Nov 6 01:34:39 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 0.999214 -0.429481 -0.473550 -0.463359 -0.902609 0.445673 0.508749 -0.672921 0.289239 -0.744694 0.408490 0.400534 0.313647 -0.873517 0.443685 -0.940442 0.426780 -0.810595 0.410234 0.392668 -0.736966 0.439063 0.320706 -0.835486 0.382556 0.433588 -0.706092 0.303069 0.396255 -0.803494 0.502534 0.322924 -0.814677 0.365860 0.424441 -0.737689 0.334483 0.396548 -0.769981 0.355534 0.404059 -0.784850 0.444327 0.313998 -0.775471 0.457739 0.327802 0.311471 -1.00000 -24.65063 -24.64720 -24.63923 -19.12659 -19.12316 -19.12223 -19.12078 -19.12073 -19.12053 -19.11966 -19.11965 -19.11897 -19.11789 -19.11598 -19.11466 -19.11190 -19.11142 -19.10969 -6.85692 -1.19963 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2.35339 2.36983 2.37873 2.38060 2.39989 2.41737 2.43433 2.44372 2.47162 2.48232 2.48826 2.49197 2.50724 2.53856 2.60057 2.61708 2.62538 2.66983 2.67610 2.68642 2.71007 2.72325 2.72696 2.73067 2.73335 2.73970 2.74575 2.76239 2.76868 2.77447 2.78600 2.78982 2.80505 2.81154 2.82096 2.82719 2.83208 2.85203 2.86842 2.89546 2.90773 2.92412 2.94776 3.07131 3.07408 3.08238 3.08846 3.09022 3.09286 3.09509 3.09942 3.11386 3.11792 3.12113 3.12364 3.13048 3.13643 3.14041 3.14331 3.14701 3.15234 3.15477 3.16003 3.16136 3.16647 3.17316 3.17748 3.18325 3.18609 3.19245 3.19525 3.19764 3.21618 3.24954 3.30384 3.31002 3.32307 3.32735 3.33389 3.33637 3.34611 3.35116 3.36001 3.36309 3.38078 3.38863 3.39387 3.40010 3.53103 3.68398 3.69063 3.69570 3.71179 3.72425 3.73180 3.73749 3.74756 3.75420 3.76427 3.77688 3.78603 3.80162 3.81019 3.82636 3.83171 3.83843 3.84887 3.86860 3.87161 3.89033 3.90381 3.91005 3.91983 3.92758 3.93025 3.93683 3.94295 3.94903 3.95368 3.95848 3.96328 3.96877 3.97992 3.98009 3.98685 4.00088 4.02756 4.10024 4.20994 4.23799 4.36921 4.65359 4.67986 5.01440 5.02088 5.02818 5.03752 5.04696 5.04804 5.05370 5.05895 5.06348 5.08432 5.14318 5.15642 5.17367 5.21346 5.24374 5.33086 5.36165 5.37885 5.39574 5.41262 5.41778 5.42497 5.43070 5.44366 5.46991 5.47971 5.50788 5.51504 5.54850 5.58317 5.59585 5.66825 5.67743 5.68474 5.69691 5.71032 5.72178 5.72867 5.74021 5.75185 5.76022 5.76567 5.77390 5.79084 5.85388 6.34162 6.37520 6.39656 6.42812 6.46554 6.49259 6.55055 6.66635 6.69062 14.57716 49.88609 49.90400 49.90685 49.91096 49.92139 49.92522 49.93546 49.93988 49.94574 49.94900 49.96328 49.96626 49.97514 49.97954 49.99355 66.83953 66.85589 66.86988 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 1.032463 -0.423490 -0.496622 -0.485631 -0.871357 0.451923 0.504344 -0.678691 0.304403 -0.758381 0.412333 0.376249 0.323428 -0.876438 0.454473 -0.929125 0.430355 -0.790425 0.400992 0.384649 -0.766422 0.439983 0.334919 -0.817759 0.373582 0.431353 -0.709838 0.304246 0.393401 -0.771268 0.446416 0.329377 -0.803604 0.373099 0.401383 -0.760820 0.349268 0.395249 -0.778136 0.370144 0.397567 -0.767467 0.425033 0.315510 -0.752483 0.421641 0.341951 0.318225 -1.00000 -1.16937860e+00 -1.21485735e+00 -8.59642161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9723 -3.0879 -2.1850 4.8108 -198.8831 -162.3257 -170.2433 0.5483 -2.3837 -11.4467 -21.7324 14.8250 6.9074 0.5483 -2.3837 -11.4467 41.7166 -28.9048 -3.3356 -2.4293 -23.6244 78.0855 -98.1152 -42.0808 -61.0099 48.2343 -5590.4357 -3195.4743 -3049.4088 111.0078 -88.9974 -81.3677 -133.9741 223.2326 -150.6312 -1457.4808 -1235.4522 -1132.5272 -132.8321 -171.4349 -25.9334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4966547 6.703E-9 9.348E-6 -3.2529082,-0.5983621,3.8512703,-1.2225501,-10.8278772,-12.18893 C01 [X(B1F3H29O15)] 1.8741979 0.0441132 0.2602799 -0.000026312 -0.000031755 -0.000025686 0.000003906 0.000007533 0.000004015 0.000004776 0.000027925 0.000010115 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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:.4613,-.0424,-2.6692;.5453,.1971,-4.0539;1.2763,.9507,-2.0086;-.8859,.1682,-2.2369;.846,-1.3792,-2.3026;1.2061,-1.5996,-.5442;.4894,.0352,2.7049;3.4098,.2521,-.1069;2.9049,.6674,-.8219;1.6542,3.8803,1.7238;1.0678,3.3165,1.1705;2.8376,-.4998,.1562;2.023,4.5341,1.1176;1.4954,-1.7345,.3845;.8816,-1.1959,.9249;-.185,-.0795,1.9939;-.0774,.698,1.396;3.4109,1.7682,2.2351;2.8524,2.5562,2.0643;3.4146,1.2737,1.3869;-2.8449,-1.4379,-.8838;-2.4761,-1.7529,-.0241;-2.1487,-.8857,-1.2739;-3.9678,.85,.4127;-3.7003,.0226,-.0344;-3.5585,.7912,1.303;-2.7225,.6925,2.9127;-3.0974,-.069,3.3726;-1.8169,.4105,2.6617;.1452,2.0707,.3324;-.7298,2.2955,-.0627;.6527,1.7069,-.4127;-1.8392,-2.328,1.5164;-1.2478,-1.583,1.7342;-1.2372,-3.0383,1.2108;-1.0576,-3.4451,-2.1184;-1.8269,-2.9488,-1.7891;-.3884,-2.7464,-2.2698;.0166,-4.1457,.4018;.661,-3.4117,.462;-.3646,-4.0337,-.4944;1.7947,.2761,3.8604;2.4263,.7924,3.3016;2.2317,-.569,4.0225;-2.222,2.4392,-1.027;-2.8803,1.9231,-.5055;1.6598,-1.6507,-2.7444;-1.8906,1.8045,-1.68; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OBF3OH CONF175 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:.4613,-.0424,-2.6692;.5453,.1971,-4.0539;1.2763,.9507,-2.0086;-.8859,.1682,-2.2369;.846,-1.3792,-2.3026;1.2061,-1.5996,-.5442;.4894,.0352,2.7049;3.4098,.2521,-.1069;2.9049,.6674,-.8219;1.6542,3.8803,1.7239;1.0678,3.3165,1.1705;2.8376,-.4998,.1562;2.023,4.5341,1.1176;1.4954,-1.7345,.3845;.8816,-1.1959,.9249;-.185,-.0795,1.9939;-.0774,.698,1.396;3.4109,1.7682,2.2351;2.8524,2.5562,2.0643;3.4146,1.2737,1.3869;-2.8449,-1.4379,-.8838;-2.4761,-1.7529,-.0241;-2.1487,-.8857,-1.2739;-3.9678,.85,.4127;-3.7003,.0226,-.0344;-3.5585,.7912,1.303;-2.7225,.6925,2.9127;-3.0974,-.069,3.3726;-1.8169,.4105,2.6617;.1452,2.0707,.3324;-.7298,2.2955,-.0627;.6527,1.7069,-.4127;-1.8392,-2.328,1.5164;-1.2478,-1.583,1.7342;-1.2372,-3.0383,1.2108;-1.0576,-3.4451,-2.1184;-1.8269,-2.9488,-1.7891;-.3884,-2.7464,-2.2698;.0166,-4.1457,.4018;.661,-3.4117,.462;-.3646,-4.0337,-.4944;1.7947,.2761,3.8604;2.4263,.7924,3.3016;2.2317,-.569,4.0225;-2.222,2.4392,-1.027;-2.8803,1.9231,-.5055;1.6598,-1.6507,-2.7444;-1.8906,1.8045,-1.68; Optimization 14H2OBF3OH CONF175 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/CONF175/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 5 5 5 6 7 7 8 8 8 10 10 10 11 12 14 14 15 16 16 16 17 18 18 18 21 21 21 22 24 24 24 26 27 27 30 30 31 33 33 35 36 36 36 39 39 42 42 45 45 2 3 4 5 32 6 38 47 14 16 42 9 12 20 11 13 19 30 14 15 40 16 17 29 34 30 19 20 43 22 23 25 33 25 26 46 27 28 29 31 32 45 34 35 39 37 38 41 40 41 43 44 46 48 1.4078 1.4446 1.4305 1.4385 1.8729 1.8084 1.8423 0.965 0.982 0.9867 1.7598 0.9688 0.9808 1.8097 0.9838 0.9649 1.8179 1.7623 1.8379 0.9792 1.875 1.8779 0.9867 1.8301 1.8593 1.7507 0.9808 0.9819 1.749 0.987 0.9705 1.8937 1.7634 0.9778 0.9817 1.7826 1.8165 0.9653 0.9812 0.986 0.9721 1.7825 0.9759 0.9799 1.8582 0.9729 0.9792 1.8612 0.9786 0.9804 0.9889 0.9651 0.9857 0.9691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 6 6 38 9 9 12 11 11 13 6 6 6 12 12 15 7 7 7 7 15 15 15 17 17 29 19 19 20 22 22 23 25 25 26 26 26 28 11 11 11 17 17 31 22 22 34 37 37 38 35 35 40 14 7 7 43 31 31 46 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 40 42 42 42 45 45 45 3 4 5 4 5 5 32 6 38 47 38 47 47 12 20 20 13 19 19 12 15 40 15 40 40 15 17 29 34 17 29 34 29 34 34 20 43 43 23 25 25 26 46 46 28 29 29 17 31 32 31 32 32 34 35 35 38 41 41 40 41 41 39 43 44 44 46 48 48 107.4084 109.1714 113.1264 106.9751 111.8063 108.158 118.6443 114.4757 120.9989 111.7355 91.4687 104.0589 111.3712 102.8608 111.6295 102.2937 105.2314 94.6311 111.0581 90.3097 105.1723 91.765 99.0215 158.6049 100.9663 95.225 105.6883 108.3822 125.8265 93.5337 150.8548 76.3787 96.1639 127.9479 75.9842 104.8448 103.5252 104.3538 105.2924 91.3879 93.7582 104.4816 96.1424 104.409 106.6432 102.347 104.686 109.3805 119.6034 110.836 108.0224 103.8057 103.9753 99.4895 100.7162 104.5172 103.2248 99.231 96.0889 88.3079 93.8737 103.0952 164.0512 100.0313 109.0425 105.2371 103.3364 91.4585 104.005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 5 16 10 8 14 16 10 8 21 21 24 16 30 3 16 33 5 36 18 24 5 16 10 8 14 16 10 8 21 21 24 16 30 3 16 33 5 36 18 24 6 7 11 12 15 17 19 20 22 25 26 29 31 32 34 35 38 41 43 46 6 7 11 12 15 17 19 20 22 25 26 29 31 32 34 35 38 41 43 46 14 42 30 14 16 30 18 18 33 24 27 27 45 30 33 39 36 39 42 45 14 42 30 14 16 30 18 18 33 24 27 27 45 30 33 39 36 39 42 45 8 8 8 1 1 5 1 7 3 7 1 21 1 13 1 1 21 6 1 4 8 8 8 1 1 5 1 7 3 7 1 21 1 13 1 1 21 6 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9927 173.005 167.4512 180.5647 179.5811 175.4212 177.5655 180.8303 171.1477 177.3405 174.607 168.0397 188.9993 175.4439 169.2263 175.0284 169.7911 176.3496 174.5938 184.7417 179.0502 172.3641 183.4897 184.4974 180.9927 184.9597 176.6143 180.0139 173.2766 179.1783 183.8783 178.7218 170.7235 183.7304 179.0357 186.5709 173.9241 184.2296 181.7499 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 38 38 38 47 47 47 1 1 6 6 47 47 9 9 9 20 20 20 9 9 12 12 11 11 13 13 13 13 13 19 19 19 6 6 6 6 12 12 12 12 40 40 40 40 7 7 15 15 17 17 34 34 7 7 7 15 15 15 29 29 29 34 34 34 7 7 15 15 17 17 29 29 15 15 17 17 29 29 34 34 6 12 15 19 19 20 20 22 22 23 23 23 23 25 25 25 25 46 46 25 25 26 26 11 11 17 17 32 32 22 22 34 34 37 37 38 38 35 41 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 36 36 39 39 3 3 3 5 5 5 5 5 5 5 5 5 30 30 30 14 14 14 14 14 14 14 14 14 36 36 36 36 36 36 14 14 14 14 14 14 18 18 18 18 18 18 18 18 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 42 42 42 42 42 42 42 42 40 40 40 42 42 42 42 24 24 24 24 33 33 33 33 27 27 27 27 45 45 45 45 45 45 45 45 45 45 39 39 39 39 39 39 39 39 40 40 32 32 32 6 38 47 6 38 47 6 38 47 11 17 31 12 15 40 12 15 40 12 15 40 37 41 37 41 37 41 6 15 40 6 15 40 19 43 19 43 20 43 20 43 17 31 32 17 31 32 7 17 29 34 7 17 29 34 7 17 29 34 26 28 26 28 26 28 26 28 11 31 32 11 31 32 11 31 32 11 31 32 22 35 22 35 22 35 22 35 43 44 43 44 43 44 43 44 39 39 39 7 44 7 44 26 46 26 46 34 35 34 35 28 29 28 29 31 48 31 48 46 48 46 48 46 48 40 41 40 41 35 40 35 40 14 14 140.4733 23.3732 -94.8611 163.5074 -88.6525 45.5502 42.0898 149.93 -75.8673 -75.4366 32.4035 166.6062 -178.6253 60.2242 -50.2397 -60.4637 38.3736 140.9342 173.3179 -87.8448 14.7158 60.8298 159.6671 -97.7723 -34.4386 -134.2392 83.8045 -15.9961 -171.3378 88.8616 24.4917 -80.3525 109.5932 138.2721 33.4279 -136.6264 2.1252 110.4545 -107.0138 1.3155 36.5214 -70.9786 -71.1675 -178.6675 163.6713 -71.4675 51.7201 51.7223 176.5834 -60.229 -152.187 -46.2189 62.9972 82.0161 -60.0045 45.9636 155.1797 174.1986 111.9028 -142.1291 -32.913 -13.8941 165.4099 -84.3817 -48.3088 61.8996 56.7677 166.9762 -71.2772 38.9312 -17.2543 -149.1224 100.8909 -113.5133 114.6185 4.6318 93.9646 -37.9036 -147.8903 171.4717 39.6035 -70.3832 -171.5532 -68.7308 -85.5662 17.2562 -1.1889 101.6334 86.07 -171.1077 67.2609 -42.1018 -27.1214 -136.4841 -129.2532 121.384 142.4246 33.0618 -49.3875 -144.7509 56.4368 62.2678 174.9796 -46.5022 66.2096 9.5667 114.3819 -95.7304 9.0847 29.46 -77.4961 -64.828 -171.7841 -63.4381 46.0751 -163.1859 -53.6727 -86.1849 7.6081 19.9301 113.7231 -114.5021 141.7585 16.5132 -87.2262 123.321 19.5816 93.1514 -9.8485 -7.6545 -110.6545 -7.7767 -95.9626 95.9843 7.7984 -47.2509 46.3335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00034 0.00058 0.00066 0.00075 0.00089 0.00107 0.00129 0.00150 0.00161 0.00185 0.00206 0.00214 0.00229 0.00260 0.00276 0.00291 0.00302 0.00338 0.00342 0.00409 0.00412 0.00435 0.00463 0.00493 0.00497 0.00526 0.00533 0.00562 0.00574 0.00578 0.00607 0.00662 0.00695 0.00713 0.00756 0.00793 0.00794 0.00856 0.00874 0.00891 0.00912 0.00979 0.01008 0.01033 0.01053 0.01070 0.01120 0.01130 0.01208 0.01212 0.01230 0.01240 0.01248 0.01291 0.01309 0.01335 0.01344 0.01359 0.01386 0.01440 0.01475 0.01488 0.01530 0.01581 0.01606 0.01655 0.01698 0.01731 0.01752 0.01773 0.01814 0.01852 0.01881 0.01928 0.02043 0.02067 0.02094 0.02144 0.02359 0.02625 0.02883 0.03091 0.03407 0.03426 0.04023 0.04322 0.04668 0.04932 0.05340 0.05425 0.05461 0.05592 0.05612 0.06130 0.06246 0.06349 0.06704 0.06999 0.07069 0.09524 0.10110 0.13035 0.17056 0.17672 0.22027 0.24126 0.30101 0.35456 0.36195 0.37774 0.38522 0.40300 0.41394 0.42446 0.42990 0.43443 0.43964 0.44255 0.44744 0.45064 0.45529 0.45762 0.45894 0.46141 0.46392 0.46658 0.46898 0.48063 0.48330 0.49710 0.50612 0.50793 0.51038 0.52536 0.52608 0.52653 0.52801 Angle between quadratic step and forces= 70.47 degrees. 1 2 3 0.00264613 0.00000396 0.00000000 0.00000295 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.66035 2.72986 2.70321 2.71835 3.53929 3.41740 3.48148 1.82360 1.85577 1.86462 3.32561 1.83071 1.85347 3.41981 1.85916 1.82334 3.43533 3.33032 3.47312 1.85048 3.54317 3.54876 1.86461 3.45830 3.51362 3.30841 1.85351 1.85548 3.30521 1.86517 1.83389 3.57861 3.33237 1.84772 1.85505 3.36862 3.43260 1.82423 1.85415 1.86327 1.83700 3.36840 1.84414 1.85172 3.51155 1.83849 1.85043 3.51712 1.84924 1.85262 1.86867 1.82385 1.86268 1.83127 1.87463 1.90540 1.97443 1.86707 1.95139 1.88771 2.07073 1.99798 2.11183 1.95015 1.59643 1.81617 1.94379 1.79526 1.94830 1.78536 1.83663 1.65162 1.93833 1.57620 1.83560 1.60160 1.72825 2.76818 1.76219 1.66199 1.84461 1.89163 2.19609 1.63247 2.63291 1.33306 1.67838 2.23311 1.32617 1.82989 1.80686 1.82132 1.83770 1.59502 1.63639 1.82355 1.67800 1.82228 1.86127 1.78629 1.82712 1.90905 2.08747 1.93445 1.88535 1.81175 1.81471 1.73642 1.75783 1.82417 1.80161 1.73191 1.67707 1.54126 1.63840 1.79935 2.86323 1.74588 1.90315 1.83673 1.80356 1.59625 1.81523 3.08125 3.05420 3.01951 2.92257 3.15145 3.13428 3.06168 3.09910 3.15608 2.98709 3.09518 3.04747 2.93285 3.29866 3.06207 2.95356 3.05482 2.96341 3.07788 3.04724 3.22435 3.12502 3.00832 3.20250 3.22009 3.15892 3.22816 3.08250 3.14184 3.02425 3.12725 3.20928 3.11928 2.97969 3.20670 3.12476 3.25628 3.03555 3.21541 3.17213 2.45172 0.40794 -1.65564 2.85374 -1.54728 0.79500 0.73461 2.61677 -1.32413 -1.31662 0.56555 2.90783 -3.11760 1.05111 -0.87685 -1.05529 0.66975 2.45977 3.02497 -1.53318 0.25684 1.06168 2.78672 -1.70645 -0.60107 -2.34292 1.46266 -0.27918 -2.99041 1.55093 0.42746 -1.40242 1.91276 2.41330 0.58343 -2.38458 0.03709 1.92780 -1.86774 0.02296 0.63742 -1.23881 -1.24211 -3.11834 2.85660 -1.24734 0.90269 0.90272 3.08196 -1.05119 -2.65616 -0.80667 1.09951 1.43145 -1.04728 0.80222 2.70840 3.04034 1.95307 -2.48062 -0.57444 -0.24250 2.88695 -1.47274 -0.84315 1.08035 0.99078 2.91428 -1.24402 0.67948 -0.30114 -2.60268 1.76088 -1.98118 2.00047 0.08084 1.63999 -0.66154 -2.58117 2.99275 0.69121 -1.22842 -2.99417 -1.19958 -1.49341 0.30118 -0.02075 1.77384 1.50220 -2.98639 1.17392 -0.73482 -0.47336 -2.38210 -2.25589 2.11855 2.48578 0.57704 -0.86197 -2.52638 0.98501 1.08678 3.05397 -0.81162 1.15558 0.16697 1.99634 -1.67081 0.15856 0.51417 -1.35256 -1.13146 -2.99820 -1.10720 0.80416 -2.84813 -0.93677 -1.50421 0.13279 0.34785 1.98484 -1.99844 2.47415 0.28821 -1.52238 2.15236 0.34176 1.62580 -0.17189 -0.13360 -1.93128 -0.13573 -1.67486 1.67524 0.13611 -0.82468 0.80867 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00001 0.00003 -0.00071 0.00077 -0.00122 0.00001 -0.00003 -0.00001 0.00010 -0.00004 0.00004 0.00027 -0.00000 -0.00000 -0.00034 -0.00007 -0.00073 -0.00008 0.00082 0.00137 0.00008 -0.00042 -0.00114 -0.00132 0.00000 -0.00004 -0.00009 0.00002 -0.00002 -0.00179 -0.00030 0.00009 -0.00004 0.00055 0.00048 -0.00000 0.00002 0.00015 -0.00000 -0.00205 0.00004 -0.00001 0.00048 -0.00002 0.00004 -0.00065 -0.00004 0.00003 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00003 -0.00012 0.00009 -0.00012 0.00016 0.00236 0.00069 -0.00004 -0.00024 -0.00125 -0.00040 0.00105 0.00017 0.00061 0.00065 0.00003 0.00049 0.00117 0.00062 0.00022 0.00047 0.00001 0.00029 -0.00072 -0.00072 0.00026 0.00101 -0.00082 -0.00117 0.00046 0.00006 -0.00020 0.00031 0.00084 0.00003 -0.00092 -0.00028 0.00033 0.00124 0.00111 -0.00014 -0.00228 0.00163 0.00025 0.00031 0.00002 -0.00329 -0.00054 0.00144 0.00212 0.00072 -0.00007 -0.00132 -0.00009 0.00003 -0.00005 -0.00039 0.00073 -0.00024 0.00012 -0.00002 -0.00070 -0.00054 0.00030 0.00002 -0.00154 0.00161 0.00031 -0.00103 0.00093 0.00028 0.00154 0.00056 -0.00112 0.00004 -0.00034 0.00030 0.00012 -0.00049 -0.00063 0.00021 0.00020 -0.00057 -0.00034 -0.00019 0.00007 0.00018 0.00049 0.00112 0.00057 -0.00010 0.00016 0.00026 -0.00051 0.00031 -0.00018 -0.00003 -0.00009 0.00106 0.00035 -0.00059 -0.00361 0.00078 -0.00009 -0.00032 0.00029 0.00030 0.00075 0.00476 0.00469 0.00451 -0.00263 -0.00380 -0.00242 -0.00242 -0.00359 -0.00220 -0.00256 -0.00373 -0.00234 -0.00108 0.00023 -0.00194 0.00083 0.00084 0.00051 0.00110 0.00111 0.00079 0.00036 0.00037 0.00005 -0.00146 -0.00123 -0.00147 -0.00124 -0.00233 -0.00211 -0.00081 -0.00117 0.00373 0.00025 -0.00011 0.00479 0.00377 0.00258 0.00306 0.00186 -0.00261 -0.00200 -0.00310 -0.00249 0.00484 0.00419 0.00502 0.00327 0.00263 0.00345 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91 91 2074.9914699732 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) -0.0575250880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407799 0.000000 1.444577 2.299038 0.000000 1.430475 2.313183 2.310774 0.000000 1.438489 2.375272 2.387445 2.323367 0.000000 2.737725 3.997850 2.941689 3.219760 1.808410 0.000000 5.374689 6.760963 4.865644 5.131280 5.215629 3.707155 0.000000 3.917280 4.877177 2.942096 4.795449 3.749021 2.911372 4.059766 0.000000 3.144394 4.029235 2.034892 4.076944 3.258835 2.846435 4.321174 0.968771 0.000000 6.009080 6.941046 4.759887 5.993263 6.672900 5.947635 4.135712 4.426857 4.285765 0.000000 5.137429 6.107245 3.968293 5.033800 5.844748 5.208406 3.668188 4.062840 3.789768 0.983825 0.000000 3.720003 4.844077 3.037729 4.476291 3.284130 2.088481 3.506564 0.980814 1.524304 4.800316 4.327219 0.000000 6.141833 6.909200 4.813626 6.226930 6.931765 6.407105 5.011131 4.664504 4.414825 0.964870 1.548439 5.189195 0.000000 3.641068 4.932858 3.603486 4.020250 2.787239 0.982030 3.086750 2.802253 3.034939 5.774480 5.129592 1.837896 6.333274 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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:1.3367,-2.1773,.9698;1.9786,-3.174,1.729;-.087,-2.3584,1.1345;1.6598,-.8933,1.5112;1.7199,-2.1885,-.4167;.6085,-1.2704,-1.5086;-1.9479,1.4077,-1.3208;-1.9298,-2.648,-1.1407;-1.4854,-2.7625,-.2875;-4.2899,-.1937,1.6883;-3.3096,-.119,1.724;-1.3332,-2.0319,-1.6166;-4.5144,-.8875,2.3202;-.0195,-.8586,-2.1414;-.345,-.0522,-1.6911;-1.0973,1.4325,-.8214;-1.264,.9353,.0144;-4.2486,-1.1083,-.9518;-4.3269,-.8255,-.0159;-3.4438,-1.6701,-.9783;2.8474,1.4998,.4574;2.3275,1.8102,-.322;2.3821,.7106,.7776;1.2824,3.1546,2.1861;1.9083,2.6735,1.6092;.5683,3.4502,1.5808;-.7777,3.9133,.4523;-.3973,4.5156,-.1992;-.934,3.0797,-.041;-1.5704,.0279,1.48;-1.0083,.4063,2.1962;-1.1716,-.8407,1.3026;1.4149,2.3843,-1.7175;.5239,2.0768,-1.4646;1.7092,1.7479,-2.402;3.8565,-.6115,-1.3513;3.765,.1692,-.778;3.174,-1.2235,-1.007;2.2017,.2988,-3.4559;1.3841,-.1534,-3.1652;2.8724,-.0227,-2.8172;-3.4733,1.2112,-2.1762;-3.7818,.3574,-1.7843;-3.2913,1.0137,-3.1032;.269,.8617,3.3531;.6138,1.7102,2.9887;1.72,-3.0824,-.7802;.8687,.191,2.993; 0.2178087 0.1808727 0.1656770 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= 7.29D-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= 599 599 599 599 599 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49665468092 -1471.49665468 1 1.466663892598e+03 -7.652405784050e+03 2.639296818169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323861928 LenY= 11323487996 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= 790000000 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= 7.21D+01 1.19D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 2.84D+00 1.40D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.15D-02 1.44D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.32D-04 7.64D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.14D-07 2.73D-05. 94 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 2.83D-10 1.21D-06. 10 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.62D-13 3.32D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.15D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 827 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.279 -0.352 189.010 -0.254 -1.010 186.925 175.129 0.023 176.769 -0.684 -1.276 174.441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31793.400S Wed Nov 6 02:41:12 2024 -24.65062 -24.64720 -24.63923 -19.12659 -19.12316 -19.12223 -19.12078 -19.12073 -19.12053 -19.11966 -19.11965 -19.11897 -19.11789 -19.11598 -19.11466 -19.11190 -19.11142 -19.10968 -6.85692 -1.19963 -1.15863 -1.15280 -1.02749 -1.02164 -1.01750 -1.01569 -1.01233 -1.01101 -1.00968 -1.00813 -1.00310 -1.00258 -0.99879 -0.99510 -0.99112 -0.98917 -0.98684 -0.58108 -0.54273 -0.53665 -0.53506 -0.53309 -0.53247 -0.52923 -0.52787 -0.52690 -0.52487 -0.52419 -0.52127 -0.52059 -0.51893 -0.51842 -0.51443 -0.50037 -0.49503 -0.43912 -0.43787 -0.42898 -0.42114 -0.41759 -0.41552 -0.41218 -0.41049 -0.40791 -0.40403 -0.40136 -0.39842 -0.39672 -0.39185 -0.38870 -0.38789 -0.38491 -0.38181 -0.37424 -0.37115 -0.35635 -0.32755 -0.32645 -0.32365 -0.32200 -0.32029 -0.32005 -0.31947 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49.93988 49.94574 49.94900 49.96328 49.96626 49.97514 49.97954 49.99355 66.83953 66.85589 66.86988 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 1.032463 -0.423490 -0.496622 -0.485631 -0.871357 0.451922 0.504344 -0.678691 0.304402 -0.758380 0.412332 0.376249 0.323428 -0.876437 0.454473 -0.929126 0.430356 -0.790425 0.400992 0.384648 -0.766423 0.439984 0.334919 -0.817758 0.373582 0.431352 -0.709838 0.304246 0.393401 -0.771265 0.446415 0.329376 -0.803603 0.373099 0.401383 -0.760820 0.349268 0.395249 -0.778137 0.370144 0.397567 -0.767468 0.425033 0.315510 -0.752483 0.421641 0.341951 0.318224 -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 1.032463 -0.423490 -0.496622 -0.485631 -0.529406 0.001960 -0.022620 0.029958 0.005574 -0.004785 0.008480 -0.012824 -0.012191 0.004525 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF175/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 CONF175 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 2074.9914699732 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) -0.0575250880 PCM SMD-Coulomb. 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2.830897 3.359096 4.397234 3.919835 3.144926 3.762634 3.304174 2.736448 1.762330 3.726569 3.195454 4.037948 3.400556 2.737337 1.750735 3.791698 3.250260 3.526458 4.767524 4.649484 4.072099 4.291093 4.372349 4.036936 4.096487 4.933093 3.468719 0.000000 3.698343 4.685973 3.101486 3.045733 4.582902 4.376223 3.775589 4.616578 4.054356 3.374468 2.407237 4.537335 3.739253 4.625150 3.970082 3.188576 2.259518 4.764821 4.174217 4.507862 4.368699 4.409097 3.687800 3.577791 3.740490 3.482834 3.923492 4.795615 3.486820 0.986001 0.000000 2.861562 3.943321 1.872911 2.839502 3.623973 3.355109 3.541249 3.132257 2.514037 3.207996 2.295541 3.157012 3.494565 3.631630 3.204315 3.112000 2.195972 3.823883 3.419783 3.324698 4.727021 4.680878 3.912955 4.771282 4.682884 4.638638 4.845537 5.616519 4.151105 0.972100 1.542769 0.000000 5.294816 6.564279 5.734273 4.607219 4.763945 3.748407 3.524162 6.069884 6.078344 7.126729 6.358510 5.202362 7.884397 3.571156 3.005732 2.831941 3.503631 6.697732 6.794622 6.371146 2.750356 1.763417 3.156254 3.981036 3.375502 3.568117 3.442874 3.183072 2.968456 4.968718 5.010102 5.119714 0.000000 4.968284 6.315505 5.176778 4.355073 4.552054 3.348587 2.564848 5.333818 5.370499 6.186188 5.448315 4.511465 6.963917 3.061010 2.310648 1.859329 2.585939 5.760631 5.835499 5.478945 3.070103 2.151607 3.216625 3.881245 3.423557 3.341015 2.956581 2.897856 2.271127 4.153856 4.305761 4.363956 0.975879 0.000000 5.187945 6.431360 5.709173 4.721383 4.408721 3.334648 3.828781 5.844432 5.917851 7.515999 6.760002 4.915281 8.244877 3.138488 2.822353 3.236399 3.916569 6.764373 6.982218 6.345354 3.087612 2.170814 3.411558 4.817845 4.121460 4.479094 4.361297 4.117055 3.786155 5.365086 5.507124 5.359518 0.979890 1.546589 0.000000 3.766763 4.424986 4.978142 3.619243 2.815224 3.317873 6.145695 6.137796 5.856148 8.705035 7.813629 5.387096 9.144828 3.963425 4.252206 5.385045 5.520628 8.130137 8.294440 7.386077 2.957594 3.043313 2.907607 5.772613 4.832342 5.992261 6.723302 6.760907 6.188001 6.154365 6.106289 5.690125 3.882034 4.283227 3.358820 0.000000 3.802306 4.544558 4.988403 3.286552 3.141927 3.545330 5.870731 6.363813 6.033411 8.431814 7.509490 5.615966 8.903002 4.151761 4.216014 5.023855 5.148328 8.116610 8.188351 7.442406 2.034398 2.228669 2.150704 4.884890 3.926553 5.152467 6.013960 6.045739 5.576276 5.795239 5.629056 5.451486 3.363287 3.822898 3.058681 0.972886 0.000000 2.862374 3.566367 4.063016 2.956919 1.842322 2.614438 5.766729 5.300489 4.959448 8.002155 7.121435 4.619475 8.384161 3.408535 3.771363 5.033093 5.039753 7.423662 7.576551 6.632875 3.109248 3.223145 2.748234 5.739498 4.861386 5.943885 6.643170 6.807619 6.027126 5.500917 5.514343 4.936076 4.076108 4.257209 3.594494 0.979207 1.530110 0.000000 5.144489 6.244403 5.776714 5.136798 3.956712 2.965222 4.796657 5.577934 5.745055 8.297390 7.574987 4.616385 8.937384 2.828680 3.118265 4.371404 4.945648 7.060974 7.464672 6.472030 4.144045 3.481513 4.257303 6.390033 5.601833 6.161774 6.100452 5.928099 5.406286 6.218116 6.500911 5.943174 2.826702 3.153038 1.858233 2.827764 3.103412 3.042922 0.000000 4.603931 5.781863 5.051047 4.742586 3.436356 2.143197 4.115964 4.615535 4.829345 7.466736 6.777607 3.648339 8.088284 1.874964 2.274405 3.763724 4.278743 6.126823 6.556334 5.512816 4.242394 3.581819 4.157954 6.292041 5.573291 6.014672 5.856459 5.811235 5.058419 5.508114 5.897570 5.192814 2.921779 2.933600 2.074427 3.100492 3.386913 3.001057 0.978575 0.000000 4.619735 5.603304 5.461638 4.578583 3.432429 2.897316 5.246042 5.724008 5.735592 8.463318 7.671307 4.813084 9.039125 3.085256 3.408950 4.675380 5.103500 7.440930 7.766772 6.781618 3.611299 3.143551 3.701447 6.136452 5.271805 6.059049 6.285286 6.175839 5.641024 6.181164 6.354366 5.830625 3.021095 3.428240 2.158769 1.861179 2.234150 2.193049 0.980364 1.534095 0.000000 6.671936 8.012721 5.930372 6.661379 6.451586 4.823419 1.759836 4.283540 4.828026 4.192273 4.124054 3.925671 5.070116 4.026638 3.408444 2.744051 3.123451 2.735049 3.089346 3.120585 6.853494 6.119316 6.577341 6.739609 6.740114 5.955038 4.634309 4.928375 3.807655 4.288195 5.083512 4.648718 5.047860 4.151307 5.215119 7.597942 7.445321 7.174995 5.888635 5.141437 6.496269 0.000000 6.341000 7.615527 5.435622 6.483451 6.214553 4.690521 2.163588 3.588459 4.153074 3.552543 3.571819 3.425284 4.351199 3.970033 3.462374 3.047904 3.147820 1.749041 2.196271 2.207875 7.090630 6.447704 6.684484 7.016697 7.018380 6.309741 5.164490 5.590878 4.308138 3.956512 4.851706 4.216370 5.578419 4.647378 5.697970 7.711709 7.615899 7.175393 6.212964 5.371642 6.744676 0.988859 0.000000 6.941860 8.286041 6.292540 7.031512 6.525581 4.792529 2.266459 4.371905 5.044755 5.041199 4.958354 3.914042 5.875695 3.890376 3.436639 3.193067 3.719641 3.169840 3.739904 3.426567 7.113226 6.319836 6.880425 7.312887 7.210945 6.540102 5.231439 5.391806 4.382049 4.993851 5.802142 5.229095 5.093824 4.286167 5.102541 7.536678 7.477308 7.155297 5.550571 4.819238 6.256785 0.965138 1.552734 0.000000 4.006881 4.674074 3.926503 2.899357 5.061562 5.319508 5.201729 6.111170 5.428303 4.966820 4.052396 5.969664 5.196884 5.764639 5.162954 4.429311 3.674512 6.543821 5.943005 6.241471 3.929360 4.317795 3.334779 2.765204 3.001800 3.151394 4.338498 5.139454 4.229270 2.754509 1.782480 3.029477 5.416777 4.975034 5.998358 6.096797 5.455911 5.638853 7.100255 6.690392 6.755102 6.685793 6.561694 7.374441 0.000000 4.439720 5.225418 4.525747 3.170965 5.293387 5.395394 5.022528 6.520401 5.928352 5.418694 4.509771 6.245189 5.787323 5.772106 5.091791 4.185916 3.601787 6.863988 6.314123 6.605142 3.382417 3.729341 3.002496 1.782596 2.122895 2.238790 3.636391 4.365282 3.667493 3.142811 2.226963 3.540837 4.821233 4.469246 5.501027 5.894155 5.147135 5.579134 6.785738 6.475882 6.466263 6.605259 6.628181 7.269542 0.985687 0.000000 2.007143 2.524097 2.730511 3.169635 0.965009 2.247096 5.822994 3.693172 3.258804 7.110364 6.352177 3.335466 7.300561 3.134377 3.778433 5.321968 5.067345 6.288968 6.499497 5.357129 4.878472 4.951421 4.153624 6.920351 6.235023 7.041057 7.529820 7.908913 6.750004 5.060566 5.336077 4.210092 5.554840 5.340105 5.095333 3.316030 3.841207 2.370892 4.338676 3.792108 3.852207 6.881479 6.565894 6.876615 5.894487 6.196576 0.000000 3.149756 3.762006 3.296435 1.999234 4.244069 4.740025 5.293610 5.742679 5.002637 5.334923 4.377707 5.571102 5.531134 5.315235 4.844900 4.467195 3.738191 6.590601 6.089418 6.150807 3.472355 3.967269 2.732803 3.099266 3.026281 3.564738 4.798058 5.522255 4.560657 2.874910 2.050427 2.843302 5.224648 4.852293 5.677692 5.333235 4.754924 4.828538 6.586052 6.189277 6.149654 6.827442 6.669106 7.426012 0.969064 1.540452 5.067211 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:1.3367,-2.1773,.9698;1.9786,-3.174,1.729;-.087,-2.3584,1.1345;1.6598,-.8933,1.5112;1.7199,-2.1885,-.4167;.6085,-1.2704,-1.5086;-1.9479,1.4077,-1.3208;-1.9298,-2.648,-1.1407;-1.4854,-2.7625,-.2875;-4.2899,-.1937,1.6883;-3.3096,-.119,1.724;-1.3332,-2.0319,-1.6166;-4.5144,-.8875,2.3202;-.0195,-.8586,-2.1414;-.345,-.0522,-1.6911;-1.0973,1.4325,-.8214;-1.264,.9353,.0144;-4.2486,-1.1083,-.9518;-4.3269,-.8255,-.0159;-3.4438,-1.6701,-.9783;2.8474,1.4998,.4574;2.3275,1.8102,-.322;2.3821,.7106,.7776;1.2824,3.1546,2.1861;1.9083,2.6735,1.6092;.5683,3.4502,1.5808;-.7777,3.9133,.4523;-.3973,4.5156,-.1992;-.934,3.0797,-.041;-1.5704,.0279,1.48;-1.0083,.4063,2.1962;-1.1716,-.8407,1.3026;1.4149,2.3843,-1.7175;.5239,2.0768,-1.4646;1.7092,1.7479,-2.402;3.8565,-.6115,-1.3513;3.765,.1692,-.778;3.174,-1.2235,-1.007;2.2017,.2988,-3.4559;1.3841,-.1534,-3.1652;2.8724,-.0227,-2.8172;-3.4733,1.2112,-2.1762;-3.7818,.3574,-1.7843;-3.2913,1.0137,-3.1032;.269,.8617,3.3531;.6138,1.7102,2.9887;1.72,-3.0824,-.7802;.8687,.191,2.993; 0.2178087 0.1808727 0.1656770 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= 7.29D-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= 599 599 599 599 599 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49665468094 -1471.49665468 1 1.466663930342e+03 -7.652405797493e+03 2.639296793869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323861928 LenY= 11323487996 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. PT295.400S Wed Nov 6 02:41:50 2024 -24.65063 -24.64720 -24.63924 -19.12659 -19.12316 -19.12223 -19.12078 -19.12073 -19.12053 -19.11966 -19.11965 -19.11897 -19.11789 -19.11598 -19.11466 -19.11190 -19.11142 -19.10969 -6.85692 -1.19963 -1.15863 -1.15280 -1.02749 -1.02164 -1.01750 -1.01569 -1.01233 -1.01101 -1.00968 -1.00813 -1.00310 -1.00258 -0.99879 -0.99510 -0.99112 -0.98917 -0.98684 -0.58108 -0.54273 -0.53665 -0.53506 -0.53309 -0.53247 -0.52923 -0.52787 -0.52691 -0.52487 -0.52419 -0.52127 -0.52059 -0.51893 -0.51842 -0.51443 -0.50037 -0.49503 -0.43912 -0.43787 -0.42898 -0.42114 -0.41759 -0.41552 -0.41218 -0.41049 -0.40791 -0.40403 -0.40136 -0.39842 -0.39672 -0.39185 -0.38870 -0.38789 -0.38491 -0.38181 -0.37424 -0.37115 -0.35635 -0.32755 -0.32645 -0.32365 -0.32200 -0.32029 -0.32005 -0.31947 -0.31887 -0.31773 -0.31712 -0.31607 -0.31478 -0.31206 -0.31181 -0.30986 -0.00677 0.01812 0.02294 0.02603 0.04774 0.04906 0.05787 0.06538 0.07456 0.08733 0.09051 0.09339 0.09718 0.10636 0.10970 0.11383 0.11608 0.12546 0.13135 0.13564 0.13631 0.14354 0.14716 0.15007 0.15354 0.15430 0.15830 0.16043 0.16830 0.17244 0.17640 0.17777 0.18443 0.18636 0.18920 0.19095 0.19340 0.20242 0.20334 0.20823 0.20918 0.21861 0.22053 0.22434 0.22592 0.22821 0.22984 0.23160 0.23543 0.24306 0.24604 0.24770 0.25378 0.25497 0.25886 0.26106 0.26193 0.26284 0.26483 0.26887 0.26960 0.27338 0.27449 0.27622 0.27906 0.28277 0.28552 0.28793 0.28912 0.29355 0.29570 0.29956 0.30082 0.30408 0.30741 0.31170 0.31600 0.32410 0.32802 0.33165 0.34348 0.35339 0.36434 0.36742 0.37204 0.38387 0.39042 0.40267 0.41446 0.42264 0.42745 0.43678 0.43752 0.45049 0.45986 0.46087 0.47491 0.47863 0.48162 0.49712 0.50208 0.50299 0.51635 0.51759 0.52097 0.52732 0.53352 0.54145 0.54500 0.55182 0.55422 0.55905 0.56301 0.56743 0.57340 0.58459 0.59230 0.59633 0.59814 0.60013 0.61893 0.62569 0.63339 0.63795 0.64113 0.64583 0.65669 0.66118 0.66570 0.67292 0.67663 0.68542 0.70152 0.70451 0.70534 0.71909 0.72435 0.74086 0.75267 0.76488 0.78214 0.81739 0.95056 0.96041 0.96490 0.96829 0.98017 0.98313 0.99550 0.99986 1.00356 1.00996 1.01255 1.01853 1.02083 1.02444 1.02863 1.03750 1.04318 1.04593 1.05153 1.05359 1.05841 1.06621 1.07378 1.07925 1.08375 1.08816 1.09535 1.09942 1.10343 1.11018 1.11271 1.12128 1.12920 1.13253 1.14085 1.14441 1.15219 1.15833 1.16372 1.16987 1.18213 1.19119 1.19432 1.20541 1.21716 1.21963 1.23320 1.24676 1.27180 1.27814 1.28252 1.29045 1.29439 1.30320 1.30706 1.30989 1.32526 1.32967 1.33574 1.33838 1.34356 1.34837 1.35045 1.35965 1.36212 1.36852 1.37267 1.37675 1.38646 1.39261 1.39767 1.40226 1.41208 1.41390 1.42316 1.42684 1.43168 1.43497 1.43596 1.43951 1.44207 1.45570 1.46556 1.46977 1.47351 1.47777 1.48150 1.48414 1.49847 1.50176 1.51068 1.52122 1.53365 1.54476 1.54661 1.54948 1.56001 1.56432 1.57535 1.59004 1.60263 1.61287 1.62072 1.62479 1.63355 1.65036 1.66063 1.67111 1.67805 1.68045 1.69038 1.70122 1.70885 1.71642 1.71855 1.73065 1.73565 1.74576 1.75474 1.76105 1.76709 1.77030 1.78167 1.78654 1.79467 1.79892 1.80621 1.81664 1.83142 1.84051 1.85991 1.86931 2.03067 2.03621 2.04003 2.04504 2.05835 2.08746 2.14276 2.15405 2.16015 2.18972 2.21234 2.22033 2.24201 2.25776 2.28213 2.28906 2.30175 2.31421 2.31943 2.33156 2.33964 2.35339 2.36983 2.37873 2.38060 2.39989 2.41737 2.43433 2.44372 2.47162 2.48232 2.48826 2.49197 2.50724 2.53856 2.60057 2.61708 2.62538 2.66983 2.67610 2.68642 2.71007 2.72325 2.72696 2.73067 2.73335 2.73970 2.74575 2.76239 2.76868 2.77447 2.78600 2.78982 2.80505 2.81154 2.82096 2.82719 2.83208 2.85203 2.86842 2.89546 2.90773 2.92412 2.94776 3.07131 3.07408 3.08238 3.08846 3.09022 3.09286 3.09509 3.09942 3.11386 3.11792 3.12113 3.12364 3.13048 3.13643 3.14041 3.14331 3.14701 3.15234 3.15477 3.16003 3.16136 3.16647 3.17316 3.17748 3.18325 3.18609 3.19245 3.19525 3.19764 3.21618 3.24954 3.30384 3.31002 3.32307 3.32735 3.33389 3.33637 3.34611 3.35116 3.36001 3.36309 3.38078 3.38863 3.39387 3.40010 3.53103 3.68398 3.69063 3.69570 3.71179 3.72425 3.73180 3.73749 3.74756 3.75420 3.76427 3.77688 3.78603 3.80162 3.81019 3.82636 3.83171 3.83843 3.84887 3.86860 3.87161 3.89033 3.90381 3.91005 3.91983 3.92758 3.93025 3.93683 3.94295 3.94903 3.95368 3.95848 3.96328 3.96877 3.97992 3.98009 3.98685 4.00088 4.02756 4.10024 4.20994 4.23799 4.36921 4.65359 4.67986 5.01440 5.02088 5.02818 5.03752 5.04696 5.04804 5.05370 5.05895 5.06348 5.08432 5.14318 5.15642 5.17367 5.21346 5.24374 5.33086 5.36165 5.37885 5.39574 5.41262 5.41778 5.42497 5.43070 5.44366 5.46991 5.47971 5.50788 5.51504 5.54850 5.58317 5.59585 5.66825 5.67743 5.68474 5.69691 5.71032 5.72178 5.72867 5.74021 5.75185 5.76022 5.76567 5.77390 5.79084 5.85388 6.34162 6.37520 6.39656 6.42812 6.46554 6.49259 6.55055 6.66635 6.69062 14.57716 49.88609 49.90400 49.90685 49.91096 49.92139 49.92522 49.93546 49.93988 49.94574 49.94900 49.96328 49.96626 49.97514 49.97954 49.99355 66.83953 66.85589 66.86988 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 1.032463 -0.423490 -0.496622 -0.485632 -0.871357 0.451923 0.504343 -0.678691 0.304403 -0.758381 0.412333 0.376249 0.323428 -0.876439 0.454474 -0.929124 0.430355 -0.790426 0.400992 0.384649 -0.766421 0.439983 0.334919 -0.817760 0.373582 0.431353 -0.709837 0.304246 0.393400 -0.771269 0.446416 0.329377 -0.803604 0.373099 0.401383 -0.760820 0.349268 0.395249 -0.778136 0.370144 0.397567 -0.767467 0.425033 0.315510 -0.752483 0.421641 0.341951 0.318225 -1.00000 -2.9723 -3.0879 -2.1850 4.8108 -198.8831 -162.3257 -170.2433 0.5483 -2.3837 -11.4467 -21.7324 14.8250 6.9074 0.5483 -2.3837 -11.4467 41.7166 -28.9048 -3.3355 -2.4294 -23.6244 78.0855 -98.1152 -42.0808 -61.0099 48.2343 -5590.4355 -3195.4744 -3049.4085 111.0080 -88.9976 -81.3676 -133.9740 223.2324 -150.6311 -1457.4808 -1235.4521 -1132.5273 -132.8321 -171.4349 -25.9334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF175 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4966547 RMSD=9.214e-09 Dipole=1.874197,0.0441127,0.2602792 Quadrupole=-3.252917,-0.5983554,3.8512725,-1.2225424,-10.8278806,-12.188931 PG=C01 [X(B1F3H29O15)] 0 0.4613456304 -0.0424125229 -2.6691556313 0 0.5453233605 0.197063288 -4.0538929878 0 1.2763479509 0.9506824748 -2.0085972278 0 -0.885884557 0.168171043 -2.2368562532 0 0.8460003021 -1.3791773022 -2.302614871 0 1.2061483023 -1.5996383986 -0.544195625 0 0.4893942566 0.035183491 2.7048999735 0 3.4097539439 0.2521099675 -0.1068857815 0 2.9049105996 0.6673614758 -0.821880466 0 1.6542401815 3.8802832011 1.7238498998 0 1.0678337199 3.3164595851 1.1705482482 0 2.8375794567 -0.4998148031 0.1562147425 0 2.0229724953 4.5340664115 1.1175677731 0 1.4954416872 -1.7344827926 0.384517972 0 0.8816287917 -1.1958826617 0.9249217019 0 -0.1850375798 -0.079549797 1.9938543109 0 -0.0774034131 0.6980320585 1.3960418151 0 3.4109359209 1.7682070071 2.2351165295 0 2.8524184554 2.5561781771 2.064252452 0 3.4145784641 1.2737216359 1.3868536091 0 -2.8448570617 -1.4378710237 -0.8837863233 0 -2.476126027 -1.7528510843 -0.0241327735 0 -2.1487027862 -0.8856560987 -1.2739250018 0 -3.9678165838 0.8499545486 0.4127189354 0 -3.7003426433 0.0225602542 -0.0343984299 0 -3.5585412783 0.7912322541 1.303048269 0 -2.7225367525 0.6924738626 2.9126575917 0 -3.0973531688 -0.0689871421 3.3726244127 0 -1.8168832921 0.4104626795 2.6617408537 0 0.1451979447 2.0706647311 0.3323683331 0 -0.7297571572 2.2954624417 -0.0627490334 0 0.6527395101 1.7068995842 -0.4126514838 0 -1.8391926447 -2.3280296045 1.5163621767 0 -1.2477709415 -1.5829711996 1.7341894874 0 -1.2372095926 -3.0382849636 1.2108478239 0 -1.0576028922 -3.4450553272 -2.1184089844 0 -1.826887929 -2.9487938767 -1.789118516 0 -0.3883991929 -2.7464118433 -2.2697723725 0 0.016590281 -4.1457338449 0.4017914064 0 0.6609532525 -3.4117168652 0.4619982355 0 -0.3646205583 -4.0336990036 -0.494444749 0 1.7946677179 0.2760584657 3.8604354061 0 2.426314534 0.7923922342 3.3016297102 0 2.2317387333 -0.5690486903 4.0224647907 0 -2.2219898698 2.4391625582 -1.0270245899 0 -2.880268113 1.923141315 -0.5055170789 0 1.6598317027 -1.6507002147 -2.7444240792 0 -1.8906067726 1.8044514052 -1.6800273778 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:.4613,-.0424,-2.6692;.5453,.1971,-4.0539;1.2763,.9507,-2.0086;-.8859,.1682,-2.2369;.846,-1.3792,-2.3026;1.2061,-1.5996,-.5442;.4894,.0352,2.7049;3.4098,.2521,-.1069;2.9049,.6674,-.8219;1.6542,3.8803,1.7239;1.0678,3.3165,1.1705;2.8376,-.4998,.1562;2.023,4.5341,1.1176;1.4954,-1.7345,.3845;.8816,-1.1959,.9249;-.185,-.0795,1.9939;-.0774,.698,1.396;3.4109,1.7682,2.2351;2.8524,2.5562,2.0643;3.4146,1.2737,1.3869;-2.8449,-1.4379,-.8838;-2.4761,-1.7529,-.0241;-2.1487,-.8857,-1.2739;-3.9678,.85,.4127;-3.7003,.0226,-.0344;-3.5585,.7912,1.303;-2.7225,.6925,2.9127;-3.0974,-.069,3.3726;-1.8169,.4105,2.6617;.1452,2.0707,.3324;-.7298,2.2955,-.0627;.6527,1.7069,-.4127;-1.8392,-2.328,1.5164;-1.2478,-1.583,1.7342;-1.2372,-3.0383,1.2108;-1.0576,-3.4451,-2.1184;-1.8269,-2.9488,-1.7891;-.3884,-2.7464,-2.2698;.0166,-4.1457,.4018;.661,-3.4117,.462;-.3646,-4.0337,-.4944;1.7947,.2761,3.8604;2.4263,.7924,3.3016;2.2317,-.569,4.0225;-2.222,2.4392,-1.027;-2.8803,1.9231,-.5055;1.6598,-1.6507,-2.7444;-1.8906,1.8045,-1.68; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF175/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 CONF175 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 2074.9914699732 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) -0.0575250880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407799 0.000000 1.444577 2.299038 0.000000 1.430475 2.313183 2.310774 0.000000 1.438489 2.375272 2.387445 2.323367 0.000000 2.737725 3.997850 2.941689 3.219760 1.808410 0.000000 5.374689 6.760963 4.865644 5.131280 5.215629 3.707155 0.000000 3.917280 4.877177 2.942096 4.795449 3.749021 2.911372 4.059766 0.000000 3.144394 4.029235 2.034892 4.076944 3.258835 2.846435 4.321174 0.968771 0.000000 6.009080 6.941046 4.759887 5.993263 6.672900 5.947635 4.135712 4.426857 4.285765 0.000000 5.137429 6.107245 3.968293 5.033800 5.844748 5.208406 3.668188 4.062840 3.789768 0.983825 0.000000 3.720003 4.844077 3.037729 4.476291 3.284130 2.088481 3.506564 0.980814 1.524304 4.800316 4.327219 0.000000 6.141833 6.909200 4.813626 6.226930 6.931765 6.407105 5.011131 4.664504 4.414825 0.964870 1.548439 5.189195 0.000000 3.641068 4.932858 3.603486 4.020250 2.787239 0.982030 3.086750 2.802253 3.034939 5.774480 5.129592 1.837896 6.333274 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3.926503 2.899357 5.061562 5.319508 5.201729 6.111170 5.428303 4.966820 4.052396 5.969664 5.196884 5.764639 5.162954 4.429311 3.674512 6.543821 5.943005 6.241471 3.929360 4.317795 3.334779 2.765204 3.001800 3.151394 4.338498 5.139454 4.229270 2.754509 1.782480 3.029477 5.416777 4.975034 5.998358 6.096797 5.455911 5.638853 7.100255 6.690392 6.755102 6.685793 6.561694 7.374441 0.000000 4.439720 5.225418 4.525747 3.170965 5.293387 5.395394 5.022528 6.520401 5.928352 5.418694 4.509771 6.245189 5.787323 5.772106 5.091791 4.185916 3.601787 6.863988 6.314123 6.605142 3.382417 3.729341 3.002496 1.782596 2.122895 2.238790 3.636391 4.365282 3.667493 3.142811 2.226963 3.540837 4.821233 4.469246 5.501027 5.894155 5.147135 5.579134 6.785738 6.475882 6.466263 6.605259 6.628181 7.269542 0.985687 0.000000 2.007143 2.524097 2.730511 3.169635 0.965009 2.247096 5.822994 3.693172 3.258804 7.110364 6.352177 3.335466 7.300561 3.134377 3.778433 5.321968 5.067345 6.288968 6.499497 5.357129 4.878472 4.951421 4.153624 6.920351 6.235023 7.041057 7.529820 7.908913 6.750004 5.060566 5.336077 4.210092 5.554840 5.340105 5.095333 3.316030 3.841207 2.370892 4.338676 3.792108 3.852207 6.881479 6.565894 6.876615 5.894487 6.196576 0.000000 3.149756 3.762006 3.296435 1.999234 4.244069 4.740025 5.293610 5.742679 5.002637 5.334923 4.377707 5.571102 5.531134 5.315235 4.844900 4.467195 3.738191 6.590601 6.089418 6.150807 3.472355 3.967269 2.732803 3.099266 3.026281 3.564738 4.798058 5.522255 4.560657 2.874910 2.050427 2.843302 5.224648 4.852293 5.677692 5.333235 4.754924 4.828538 6.586052 6.189277 6.149654 6.827442 6.669106 7.426012 0.969064 1.540452 5.067211 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:1.3367,-2.1773,.9698;1.9786,-3.174,1.729;-.087,-2.3584,1.1345;1.6598,-.8933,1.5112;1.7199,-2.1885,-.4167;.6085,-1.2704,-1.5086;-1.9479,1.4077,-1.3208;-1.9298,-2.648,-1.1407;-1.4854,-2.7625,-.2875;-4.2899,-.1937,1.6883;-3.3096,-.119,1.724;-1.3332,-2.0319,-1.6166;-4.5144,-.8875,2.3202;-.0195,-.8586,-2.1414;-.345,-.0522,-1.6911;-1.0973,1.4325,-.8214;-1.264,.9353,.0144;-4.2486,-1.1083,-.9518;-4.3269,-.8255,-.0159;-3.4438,-1.6701,-.9783;2.8474,1.4998,.4574;2.3275,1.8102,-.322;2.3821,.7106,.7776;1.2824,3.1546,2.1861;1.9083,2.6735,1.6092;.5683,3.4502,1.5808;-.7777,3.9133,.4523;-.3973,4.5156,-.1992;-.934,3.0797,-.041;-1.5704,.0279,1.48;-1.0083,.4063,2.1962;-1.1716,-.8407,1.3026;1.4149,2.3843,-1.7175;.5239,2.0768,-1.4646;1.7092,1.7479,-2.402;3.8565,-.6115,-1.3513;3.765,.1692,-.778;3.174,-1.2235,-1.007;2.2017,.2988,-3.4559;1.3841,-.1534,-3.1652;2.8724,-.0227,-2.8172;-3.4733,1.2112,-2.1762;-3.7818,.3574,-1.7843;-3.2913,1.0137,-3.1032;.269,.8617,3.3531;.6138,1.7102,2.9887;1.72,-3.0824,-.7802;.8687,.191,2.993; 0.2178087 0.1808727 0.1656770 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= 7.29D-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= 599 599 599 599 599 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49665468094 -1471.49665468 1 1.466663930342e+03 -7.652405797493e+03 2.639296793869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323861928 LenY= 11323487996 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. PT30153.300S Wed Nov 6 03:53:46 2024 -24.65063 -24.64720 -24.63924 -19.12659 -19.12316 -19.12223 -19.12078 -19.12073 -19.12053 -19.11966 -19.11965 -19.11897 -19.11789 -19.11598 -19.11466 -19.11190 -19.11142 -19.10969 -6.85692 -1.19963 -1.15863 -1.15280 -1.02749 -1.02164 -1.01750 -1.01569 -1.01233 -1.01101 -1.00968 -1.00813 -1.00310 -1.00258 -0.99879 -0.99510 -0.99112 -0.98917 -0.98684 -0.58108 -0.54273 -0.53665 -0.53506 -0.53309 -0.53247 -0.52923 -0.52787 -0.52691 -0.52487 -0.52419 -0.52127 -0.52059 -0.51893 -0.51842 -0.51443 -0.50037 -0.49503 -0.43912 -0.43787 -0.42898 -0.42114 -0.41759 -0.41552 -0.41218 -0.41049 -0.40791 -0.40403 -0.40136 -0.39842 -0.39672 -0.39185 -0.38870 -0.38789 -0.38491 -0.38181 -0.37424 -0.37115 -0.35635 -0.32755 -0.32645 -0.32365 -0.32200 -0.32029 -0.32005 -0.31947 -0.31887 -0.31773 -0.31712 -0.31607 -0.31478 -0.31206 -0.31181 -0.30986 -0.00677 0.01812 0.02294 0.02603 0.04774 0.04906 0.05787 0.06538 0.07456 0.08733 0.09051 0.09339 0.09718 0.10636 0.10970 0.11383 0.11608 0.12546 0.13135 0.13564 0.13631 0.14354 0.14716 0.15007 0.15354 0.15430 0.15830 0.16043 0.16830 0.17244 0.17640 0.17777 0.18443 0.18636 0.18920 0.19095 0.19340 0.20242 0.20334 0.20823 0.20918 0.21861 0.22053 0.22434 0.22592 0.22821 0.22984 0.23160 0.23543 0.24306 0.24604 0.24770 0.25378 0.25497 0.25886 0.26106 0.26193 0.26284 0.26483 0.26887 0.26960 0.27338 0.27449 0.27622 0.27906 0.28277 0.28552 0.28793 0.28912 0.29355 0.29570 0.29956 0.30082 0.30408 0.30741 0.31170 0.31600 0.32410 0.32802 0.33165 0.34348 0.35339 0.36434 0.36742 0.37204 0.38387 0.39042 0.40267 0.41446 0.42264 0.42745 0.43678 0.43752 0.45049 0.45986 0.46087 0.47491 0.47863 0.48162 0.49712 0.50208 0.50299 0.51635 0.51759 0.52097 0.52732 0.53352 0.54145 0.54500 0.55182 0.55422 0.55905 0.56301 0.56743 0.57340 0.58459 0.59230 0.59633 0.59814 0.60013 0.61893 0.62569 0.63339 0.63795 0.64113 0.64583 0.65669 0.66118 0.66570 0.67292 0.67663 0.68542 0.70152 0.70451 0.70534 0.71909 0.72435 0.74086 0.75267 0.76488 0.78214 0.81739 0.95056 0.96041 0.96490 0.96829 0.98017 0.98313 0.99550 0.99986 1.00356 1.00996 1.01255 1.01853 1.02083 1.02444 1.02863 1.03750 1.04318 1.04593 1.05153 1.05359 1.05841 1.06621 1.07378 1.07925 1.08375 1.08816 1.09535 1.09942 1.10343 1.11018 1.11271 1.12128 1.12920 1.13253 1.14085 1.14441 1.15219 1.15833 1.16372 1.16987 1.18213 1.19119 1.19432 1.20541 1.21716 1.21963 1.23320 1.24676 1.27180 1.27814 1.28252 1.29045 1.29439 1.30320 1.30706 1.30989 1.32526 1.32967 1.33574 1.33838 1.34356 1.34837 1.35045 1.35965 1.36212 1.36852 1.37267 1.37675 1.38646 1.39261 1.39767 1.40226 1.41208 1.41390 1.42316 1.42684 1.43168 1.43497 1.43596 1.43951 1.44207 1.45570 1.46556 1.46977 1.47351 1.47777 1.48150 1.48414 1.49847 1.50176 1.51068 1.52122 1.53365 1.54476 1.54661 1.54948 1.56001 1.56432 1.57535 1.59004 1.60263 1.61287 1.62072 1.62479 1.63355 1.65036 1.66063 1.67111 1.67805 1.68045 1.69038 1.70122 1.70885 1.71642 1.71855 1.73065 1.73565 1.74576 1.75474 1.76105 1.76709 1.77030 1.78167 1.78654 1.79467 1.79892 1.80621 1.81664 1.83142 1.84051 1.85991 1.86931 2.03067 2.03621 2.04003 2.04504 2.05835 2.08746 2.14276 2.15405 2.16015 2.18972 2.21234 2.22033 2.24201 2.25776 2.28213 2.28906 2.30175 2.31421 2.31943 2.33156 2.33964 2.35339 2.36983 2.37873 2.38060 2.39989 2.41737 2.43433 2.44372 2.47162 2.48232 2.48826 2.49197 2.50724 2.53856 2.60057 2.61708 2.62538 2.66983 2.67610 2.68642 2.71007 2.72325 2.72696 2.73067 2.73335 2.73970 2.74575 2.76239 2.76868 2.77447 2.78600 2.78982 2.80505 2.81154 2.82096 2.82719 2.83208 2.85203 2.86842 2.89546 2.90773 2.92412 2.94776 3.07131 3.07408 3.08238 3.08846 3.09022 3.09286 3.09509 3.09942 3.11386 3.11792 3.12113 3.12364 3.13048 3.13643 3.14041 3.14331 3.14701 3.15234 3.15477 3.16003 3.16136 3.16647 3.17316 3.17748 3.18325 3.18609 3.19245 3.19525 3.19764 3.21618 3.24954 3.30384 3.31002 3.32307 3.32735 3.33389 3.33637 3.34611 3.35116 3.36001 3.36309 3.38078 3.38863 3.39387 3.40010 3.53103 3.68398 3.69063 3.69570 3.71179 3.72425 3.73180 3.73749 3.74756 3.75420 3.76427 3.77688 3.78603 3.80162 3.81019 3.82636 3.83171 3.83843 3.84887 3.86860 3.87161 3.89033 3.90381 3.91005 3.91983 3.92758 3.93025 3.93683 3.94295 3.94903 3.95368 3.95848 3.96328 3.96877 3.97992 3.98009 3.98685 4.00088 4.02756 4.10024 4.20994 4.23799 4.36921 4.65359 4.67986 5.01440 5.02088 5.02818 5.03752 5.04696 5.04804 5.05370 5.05895 5.06348 5.08432 5.14318 5.15642 5.17367 5.21346 5.24374 5.33086 5.36165 5.37885 5.39574 5.41262 5.41778 5.42497 5.43070 5.44366 5.46991 5.47971 5.50788 5.51504 5.54850 5.58317 5.59585 5.66825 5.67743 5.68474 5.69691 5.71032 5.72178 5.72867 5.74021 5.75185 5.76022 5.76567 5.77390 5.79084 5.85388 6.34162 6.37520 6.39656 6.42812 6.46554 6.49259 6.55055 6.66635 6.69062 14.57716 49.88609 49.90400 49.90685 49.91096 49.92139 49.92522 49.93546 49.93988 49.94574 49.94900 49.96328 49.96626 49.97514 49.97954 49.99355 66.83953 66.85589 66.86988 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 1.032463 -0.423490 -0.496622 -0.485632 -0.871357 0.451923 0.504343 -0.678691 0.304403 -0.758381 0.412333 0.376249 0.323428 -0.876439 0.454474 -0.929124 0.430355 -0.790426 0.400992 0.384649 -0.766421 0.439983 0.334919 -0.817760 0.373582 0.431353 -0.709837 0.304246 0.393400 -0.771269 0.446416 0.329377 -0.803604 0.373099 0.401383 -0.760820 0.349268 0.395249 -0.778136 0.370144 0.397567 -0.767467 0.425033 0.315510 -0.752483 0.421641 0.341951 0.318225 -1.00000 -2.9723 -3.0879 -2.1850 4.8108 -198.8831 -162.3257 -170.2433 0.5483 -2.3837 -11.4467 -21.7324 14.8250 6.9074 0.5483 -2.3837 -11.4467 41.7166 -28.9048 -3.3355 -2.4294 -23.6244 78.0855 -98.1152 -42.0808 -61.0099 48.2343 -5590.4355 -3195.4744 -3049.4085 111.0080 -88.9976 -81.3676 -133.9740 223.2324 -150.6311 -1457.4808 -1235.4521 -1132.5273 -132.8321 -171.4349 -25.9334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF175 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4966547 RMSD=9.214e-09 Dipole=1.874197,0.0441127,0.2602792 Quadrupole=-3.252917,-0.5983554,3.8512725,-1.2225424,-10.8278806,-12.188931 PG=C01 [X(B1F3H29O15)] 0 0.4613456304 -0.0424125229 -2.6691556313 0 0.5453233605 0.197063288 -4.0538929878 0 1.2763479509 0.9506824748 -2.0085972278 0 -0.885884557 0.168171043 -2.2368562532 0 0.8460003021 -1.3791773022 -2.302614871 0 1.2061483023 -1.5996383986 -0.544195625 0 0.4893942566 0.035183491 2.7048999735 0 3.4097539439 0.2521099675 -0.1068857815 0 2.9049105996 0.6673614758 -0.821880466 0 1.6542401815 3.8802832011 1.7238498998 0 1.0678337199 3.3164595851 1.1705482482 0 2.8375794567 -0.4998148031 0.1562147425 0 2.0229724953 4.5340664115 1.1175677731 0 1.4954416872 -1.7344827926 0.384517972 0 0.8816287917 -1.1958826617 0.9249217019 0 -0.1850375798 -0.079549797 1.9938543109 0 -0.0774034131 0.6980320585 1.3960418151 0 3.4109359209 1.7682070071 2.2351165295 0 2.8524184554 2.5561781771 2.064252452 0 3.4145784641 1.2737216359 1.3868536091 0 -2.8448570617 -1.4378710237 -0.8837863233 0 -2.476126027 -1.7528510843 -0.0241327735 0 -2.1487027862 -0.8856560987 -1.2739250018 0 -3.9678165838 0.8499545486 0.4127189354 0 -3.7003426433 0.0225602542 -0.0343984299 0 -3.5585412783 0.7912322541 1.303048269 0 -2.7225367525 0.6924738626 2.9126575917 0 -3.0973531688 -0.0689871421 3.3726244127 0 -1.8168832921 0.4104626795 2.6617408537 0 0.1451979447 2.0706647311 0.3323683331 0 -0.7297571572 2.2954624417 -0.0627490334 0 0.6527395101 1.7068995842 -0.4126514838 0 -1.8391926447 -2.3280296045 1.5163621767 0 -1.2477709415 -1.5829711996 1.7341894874 0 -1.2372095926 -3.0382849636 1.2108478239 0 -1.0576028922 -3.4450553272 -2.1184089844 0 -1.826887929 -2.9487938767 -1.789118516 0 -0.3883991929 -2.7464118433 -2.2697723725 0 0.016590281 -4.1457338449 0.4017914064 0 0.6609532525 -3.4117168652 0.4619982355 0 -0.3646205583 -4.0336990036 -0.494444749 0 1.7946677179 0.2760584657 3.8604354061 0 2.426314534 0.7923922342 3.3016297102 0 2.2317387333 -0.5690486903 4.0224647907 0 -2.2219898698 2.4391625582 -1.0270245899 0 -2.880268113 1.923141315 -0.5055170789 0 1.6598317027 -1.6507002147 -2.7444240792 0 -1.8906067726 1.8044514052 -1.6800273778 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:.4613,-.0424,-2.6692;.5453,.1971,-4.0539;1.2763,.9507,-2.0086;-.8859,.1682,-2.2369;.846,-1.3792,-2.3026;1.2061,-1.5996,-.5442;.4894,.0352,2.7049;3.4098,.2521,-.1069;2.9049,.6674,-.8219;1.6542,3.8803,1.7239;1.0678,3.3165,1.1705;2.8376,-.4998,.1562;2.023,4.5341,1.1176;1.4954,-1.7345,.3845;.8816,-1.1959,.9249;-.185,-.0795,1.9939;-.0774,.698,1.396;3.4109,1.7682,2.2351;2.8524,2.5562,2.0643;3.4146,1.2737,1.3869;-2.8449,-1.4379,-.8838;-2.4761,-1.7529,-.0241;-2.1487,-.8857,-1.2739;-3.9678,.85,.4127;-3.7003,.0226,-.0344;-3.5585,.7912,1.303;-2.7225,.6925,2.9127;-3.0974,-.069,3.3726;-1.8169,.4105,2.6617;.1452,2.0707,.3324;-.7298,2.2955,-.0627;.6527,1.7069,-.4127;-1.8392,-2.328,1.5164;-1.2478,-1.583,1.7342;-1.2372,-3.0383,1.2108;-1.0576,-3.4451,-2.1184;-1.8269,-2.9488,-1.7891;-.3884,-2.7464,-2.2698;.0166,-4.1457,.4018;.661,-3.4117,.462;-.3646,-4.0337,-.4944;1.7947,.2761,3.8604;2.4263,.7924,3.3016;2.2317,-.569,4.0225;-2.222,2.4392,-1.027;-2.8803,1.9231,-.5055;1.6598,-1.6507,-2.7444;-1.8906,1.8045,-1.68; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF175/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 CONF175 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 2074.9914699732 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) -0.0575250880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407799 0.000000 1.444577 2.299038 0.000000 1.430475 2.313183 2.310774 0.000000 1.438489 2.375272 2.387445 2.323367 0.000000 2.737725 3.997850 2.941689 3.219760 1.808410 0.000000 5.374689 6.760963 4.865644 5.131280 5.215629 3.707155 0.000000 3.917280 4.877177 2.942096 4.795449 3.749021 2.911372 4.059766 0.000000 3.144394 4.029235 2.034892 4.076944 3.258835 2.846435 4.321174 0.968771 0.000000 6.009080 6.941046 4.759887 5.993263 6.672900 5.947635 4.135712 4.426857 4.285765 0.000000 5.137429 6.107245 3.968293 5.033800 5.844748 5.208406 3.668188 4.062840 3.789768 0.983825 0.000000 3.720003 4.844077 3.037729 4.476291 3.284130 2.088481 3.506564 0.980814 1.524304 4.800316 4.327219 0.000000 6.141833 6.909200 4.813626 6.226930 6.931765 6.407105 5.011131 4.664504 4.414825 0.964870 1.548439 5.189195 0.000000 3.641068 4.932858 3.603486 4.020250 2.787239 0.982030 3.086750 2.802253 3.034939 5.774480 5.129592 1.837896 6.333274 0.000000 3.797963 5.180926 3.656375 3.870605 3.232933 1.557767 2.199476 3.090748 3.258323 5.196410 4.522857 2.213857 5.845690 0.979231 0.000000 4.707744 6.097966 4.383679 4.295517 4.605618 3.269215 0.986716 4.176797 4.246648 4.374485 3.712196 3.562268 5.189281 2.855307 1.877923 0.000000 4.167054 5.508225 3.672607 3.759301 4.341375 3.269758 1.572812 3.823337 3.716762 3.637687 2.866806 3.386611 4.382270 3.068249 2.174537 0.986711 0.000000 6.002525 7.087444 4.820158 6.404789 6.089001 4.891630 3.429209 2.789897 3.288336 2.794323 3.003418 3.129616 3.290188 4.400303 4.110941 4.050116 3.744040 0.000000 5.905511 6.951246 4.652926 6.178756 6.211463 5.175424 3.514218 3.214529 3.449659 1.817900 2.135762 3.602766 2.344405 4.803401 4.388627 4.022208 3.533139 0.980834 0.000000 5.187003 6.244481 4.025602 5.731274 5.219928 4.106375 3.439175 1.809688 2.346474 3.163308 3.118778 2.234464 3.555127 3.706354 3.567655 3.893203 3.539130 0.981875 1.555502 0.000000 4.008220 4.920966 4.894356 2.871888 3.954611 4.068432 5.115251 6.525318 6.123370 7.438038 6.491001 5.852490 7.960227 4.531530 4.149299 4.147348 4.173547 7.690347 7.556607 7.189511 0.000000 4.307027 5.400953 5.032718 3.333967 4.045694 3.721973 4.408968 6.218545 5.953939 7.200526 6.299589 5.462425 7.814774 3.992578 3.533474 3.481565 3.711818 7.222157 7.163970 6.771368 0.987005 0.000000 3.077350 4.019736 3.955105 1.905911 3.204686 3.506751 4.861949 5.792489 5.306149 6.794351 5.829179 5.201652 7.245378 4.092765 3.756871 3.896687 3.731899 7.089848 6.928266 6.533969 0.970454 1.556025 0.000000 5.469163 6.383206 5.777039 4.121090 5.959438 5.803973 5.077861 7.419970 6.985124 6.519929 5.658244 6.942700 7.068171 6.043782 5.288187 4.203972 4.015634 7.655737 7.221798 7.458436 2.859390 3.031596 3.027588 0.000000 4.926035 5.849142 5.433813 3.576758 5.270570 5.192791 5.005778 7.114170 6.683208 6.829716 5.919221 6.561527 7.378147 5.500806 4.837289 4.059754 3.953240 7.666046 7.332273 7.362572 1.893720 2.156594 2.183774 0.977772 0.000000 5.712518 6.774331 5.862472 4.479087 6.091918 5.641883 4.350009 7.129916 6.804916 6.073911 5.272350 6.625133 6.722835 5.724131 4.879213 3.551901 3.483627 7.099073 6.692897 6.990295 3.203200 3.066821 3.382365 0.981652 1.549106 0.000000 6.467906 7.710847 6.346377 5.492329 6.650208 5.712983 3.285071 6.849566 6.753930 5.543606 4.928200 6.319369 6.363964 5.483881 4.528465 2.806977 3.049079 6.263845 5.939134 6.350599 4.355034 3.829500 4.510793 2.797359 3.176480 1.816452 0.000000 7.012000 8.276052 7.009032 6.034328 7.033845 6.017017 3.649858 7.385969 7.359569 6.394750 5.801652 6.764195 7.245075 5.726816 4.805563 3.222220 3.689891 6.857626 6.633484 6.939121 4.478240 3.841781 4.812204 3.219193 3.461182 2.288191 0.965339 0.000000 5.814970 7.122169 5.627786 4.992166 5.910887 4.843269 2.337009 5.916765 5.873411 4.996798 4.357759 5.363794 5.842351 4.556098 3.588712 1.830056 2.170364 5.418078 5.173342 5.453324 4.128417 3.511188 4.156861 3.142891 3.311654 2.241518 0.981172 1.541049 0.000000 3.684317 4.786415 2.830897 3.359096 4.397234 3.919835 3.144926 3.762634 3.304174 2.736448 1.762330 3.726569 3.195454 4.037948 3.400556 2.737337 1.750735 3.791698 3.250260 3.526458 4.767524 4.649484 4.072099 4.291093 4.372349 4.036936 4.096487 4.933093 3.468719 0.000000 3.698343 4.685973 3.101486 3.045733 4.582902 4.376223 3.775589 4.616578 4.054356 3.374468 2.407237 4.537335 3.739253 4.625150 3.970082 3.188576 2.259518 4.764821 4.174217 4.507862 4.368699 4.409097 3.687800 3.577791 3.740490 3.482834 3.923492 4.795615 3.486820 0.986001 0.000000 2.861562 3.943321 1.872911 2.839502 3.623973 3.355109 3.541249 3.132257 2.514037 3.207996 2.295541 3.157012 3.494565 3.631630 3.204315 3.112000 2.195972 3.823883 3.419783 3.324698 4.727021 4.680878 3.912955 4.771282 4.682884 4.638638 4.845537 5.616519 4.151105 0.972100 1.542769 0.000000 5.294816 6.564279 5.734273 4.607219 4.763945 3.748407 3.524162 6.069884 6.078344 7.126729 6.358510 5.202362 7.884397 3.571156 3.005732 2.831941 3.503631 6.697732 6.794622 6.371146 2.750356 1.763417 3.156254 3.981036 3.375502 3.568117 3.442874 3.183072 2.968456 4.968718 5.010102 5.119714 0.000000 4.968284 6.315505 5.176778 4.355073 4.552054 3.348587 2.564848 5.333818 5.370499 6.186188 5.448315 4.511465 6.963917 3.061010 2.310648 1.859329 2.585939 5.760631 5.835499 5.478945 3.070103 2.151607 3.216625 3.881245 3.423557 3.341015 2.956581 2.897856 2.271127 4.153856 4.305761 4.363956 0.975879 0.000000 5.187945 6.431360 5.709173 4.721383 4.408721 3.334648 3.828781 5.844432 5.917851 7.515999 6.760002 4.915281 8.244877 3.138488 2.822353 3.236399 3.916569 6.764373 6.982218 6.345354 3.087612 2.170814 3.411558 4.817845 4.121460 4.479094 4.361297 4.117055 3.786155 5.365086 5.507124 5.359518 0.979890 1.546589 0.000000 3.766763 4.424986 4.978142 3.619243 2.815224 3.317873 6.145695 6.137796 5.856148 8.705035 7.813629 5.387096 9.144828 3.963425 4.252206 5.385045 5.520628 8.130137 8.294440 7.386077 2.957594 3.043313 2.907607 5.772613 4.832342 5.992261 6.723302 6.760907 6.188001 6.154365 6.106289 5.690125 3.882034 4.283227 3.358820 0.000000 3.802306 4.544558 4.988403 3.286552 3.141927 3.545330 5.870731 6.363813 6.033411 8.431814 7.509490 5.615966 8.903002 4.151761 4.216014 5.023855 5.148328 8.116610 8.188351 7.442406 2.034398 2.228669 2.150704 4.884890 3.926553 5.152467 6.013960 6.045739 5.576276 5.795239 5.629056 5.451486 3.363287 3.822898 3.058681 0.972886 0.000000 2.862374 3.566367 4.063016 2.956919 1.842322 2.614438 5.766729 5.300489 4.959448 8.002155 7.121435 4.619475 8.384161 3.408535 3.771363 5.033093 5.039753 7.423662 7.576551 6.632875 3.109248 3.223145 2.748234 5.739498 4.861386 5.943885 6.643170 6.807619 6.027126 5.500917 5.514343 4.936076 4.076108 4.257209 3.594494 0.979207 1.530110 0.000000 5.144489 6.244403 5.776714 5.136798 3.956712 2.965222 4.796657 5.577934 5.745055 8.297390 7.574987 4.616385 8.937384 2.828680 3.118265 4.371404 4.945648 7.060974 7.464672 6.472030 4.144045 3.481513 4.257303 6.390033 5.601833 6.161774 6.100452 5.928099 5.406286 6.218116 6.500911 5.943174 2.826702 3.153038 1.858233 2.827764 3.103412 3.042922 0.000000 4.603931 5.781863 5.051047 4.742586 3.436356 2.143197 4.115964 4.615535 4.829345 7.466736 6.777607 3.648339 8.088284 1.874964 2.274405 3.763724 4.278743 6.126823 6.556334 5.512816 4.242394 3.581819 4.157954 6.292041 5.573291 6.014672 5.856459 5.811235 5.058419 5.508114 5.897570 5.192814 2.921779 2.933600 2.074427 3.100492 3.386913 3.001057 0.978575 0.000000 4.619735 5.603304 5.461638 4.578583 3.432429 2.897316 5.246042 5.724008 5.735592 8.463318 7.671307 4.813084 9.039125 3.085256 3.408950 4.675380 5.103500 7.440930 7.766772 6.781618 3.611299 3.143551 3.701447 6.136452 5.271805 6.059049 6.285286 6.175839 5.641024 6.181164 6.354366 5.830625 3.021095 3.428240 2.158769 1.861179 2.234150 2.193049 0.980364 1.534095 0.000000 6.671936 8.012721 5.930372 6.661379 6.451586 4.823419 1.759836 4.283540 4.828026 4.192273 4.124054 3.925671 5.070116 4.026638 3.408444 2.744051 3.123451 2.735049 3.089346 3.120585 6.853494 6.119316 6.577341 6.739609 6.740114 5.955038 4.634309 4.928375 3.807655 4.288195 5.083512 4.648718 5.047860 4.151307 5.215119 7.597942 7.445321 7.174995 5.888635 5.141437 6.496269 0.000000 6.341000 7.615527 5.435622 6.483451 6.214553 4.690521 2.163588 3.588459 4.153074 3.552543 3.571819 3.425284 4.351199 3.970033 3.462374 3.047904 3.147820 1.749041 2.196271 2.207875 7.090630 6.447704 6.684484 7.016697 7.018380 6.309741 5.164490 5.590878 4.308138 3.956512 4.851706 4.216370 5.578419 4.647378 5.697970 7.711709 7.615899 7.175393 6.212964 5.371642 6.744676 0.988859 0.000000 6.941860 8.286041 6.292540 7.031512 6.525581 4.792529 2.266459 4.371905 5.044755 5.041199 4.958354 3.914042 5.875695 3.890376 3.436639 3.193067 3.719641 3.169840 3.739904 3.426567 7.113226 6.319836 6.880425 7.312887 7.210945 6.540102 5.231439 5.391806 4.382049 4.993851 5.802142 5.229095 5.093824 4.286167 5.102541 7.536678 7.477308 7.155297 5.550571 4.819238 6.256785 0.965138 1.552734 0.000000 4.006881 4.674074 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4.153624 6.920351 6.235023 7.041057 7.529820 7.908913 6.750004 5.060566 5.336077 4.210092 5.554840 5.340105 5.095333 3.316030 3.841207 2.370892 4.338676 3.792108 3.852207 6.881479 6.565894 6.876615 5.894487 6.196576 0.000000 3.149756 3.762006 3.296435 1.999234 4.244069 4.740025 5.293610 5.742679 5.002637 5.334923 4.377707 5.571102 5.531134 5.315235 4.844900 4.467195 3.738191 6.590601 6.089418 6.150807 3.472355 3.967269 2.732803 3.099266 3.026281 3.564738 4.798058 5.522255 4.560657 2.874910 2.050427 2.843302 5.224648 4.852293 5.677692 5.333235 4.754924 4.828538 6.586052 6.189277 6.149654 6.827442 6.669106 7.426012 0.969064 1.540452 5.067211 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:1.3367,-2.1773,.9698;1.9786,-3.174,1.729;-.087,-2.3584,1.1345;1.6598,-.8933,1.5112;1.7199,-2.1885,-.4167;.6085,-1.2704,-1.5086;-1.9479,1.4077,-1.3208;-1.9298,-2.648,-1.1407;-1.4854,-2.7625,-.2875;-4.2899,-.1937,1.6883;-3.3096,-.119,1.724;-1.3332,-2.0319,-1.6166;-4.5144,-.8875,2.3202;-.0195,-.8586,-2.1414;-.345,-.0522,-1.6911;-1.0973,1.4325,-.8214;-1.264,.9353,.0144;-4.2486,-1.1083,-.9518;-4.3269,-.8255,-.0159;-3.4438,-1.6701,-.9783;2.8474,1.4998,.4574;2.3275,1.8102,-.322;2.3821,.7106,.7776;1.2824,3.1546,2.1861;1.9083,2.6735,1.6092;.5683,3.4502,1.5808;-.7777,3.9133,.4523;-.3973,4.5156,-.1992;-.934,3.0797,-.041;-1.5704,.0279,1.48;-1.0083,.4063,2.1962;-1.1716,-.8407,1.3026;1.4149,2.3843,-1.7175;.5239,2.0768,-1.4646;1.7092,1.7479,-2.402;3.8565,-.6115,-1.3513;3.765,.1692,-.778;3.174,-1.2235,-1.007;2.2017,.2988,-3.4559;1.3841,-.1534,-3.1652;2.8724,-.0227,-2.8172;-3.4733,1.2112,-2.1762;-3.7818,.3574,-1.7843;-3.2913,1.0137,-3.1032;.269,.8617,3.3531;.6138,1.7102,2.9887;1.72,-3.0824,-.7802;.8687,.191,2.993; 0.2178087 0.1808727 0.1656770 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= 3.78D-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= 1080 1080 1080 1080 1080 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50757993022 -1471.55865487723 -0.051074947015 -1471.55888458309 -0.000229705858 -1471.55904554897 -0.000160965876 -1471.55905993469 -0.000014385727 -1471.55906108943 -0.000001154737 -1471.55906112665 -0.000000037222 -1471.55906114291 -0.000000016260 -1471.55906114294 -0.000000000026 -1471.55906114 9 1.466487506321e+03 -7.653181103981e+03 2.640186117915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110092 LenY= 11320863520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.26174 1.26895 1.27458 1.28534 1.28990 1.29443 1.29937 1.30078 1.30251 1.30752 1.31350 1.31774 1.32531 1.32960 1.33776 1.34260 1.34820 1.35202 1.35618 1.35930 1.37592 1.38189 1.38651 1.38788 1.39021 1.39650 1.40022 1.40599 1.41348 1.41678 1.42512 1.43326 1.43786 1.44162 1.44279 1.45328 1.46463 1.46856 1.47708 1.48259 1.48815 1.49176 1.50319 1.50630 1.51110 1.51789 1.52647 1.53411 1.53866 1.54373 1.54893 1.55329 1.56121 1.57022 1.57137 1.57802 1.58062 1.59819 1.60041 1.60267 1.61619 1.62486 1.63150 1.63588 1.65276 1.65452 1.65893 1.68472 1.68751 1.70033 1.71043 1.71793 1.71910 1.72594 1.73320 1.74725 1.75553 1.76282 1.76880 1.77425 1.78231 1.79320 1.80666 1.80992 1.82023 1.83213 1.84724 1.85443 1.87694 1.88262 1.89905 1.90844 1.92192 1.92792 1.94955 1.96030 1.97167 1.98988 2.00703 2.02424 2.03102 2.03749 2.05972 2.08319 2.09068 2.09677 2.10526 2.12076 2.13899 2.14617 2.17779 2.19158 2.20914 2.21487 2.22565 2.23308 2.23515 2.24480 2.25306 2.26119 2.26657 2.27859 2.28398 2.29744 2.29872 2.30375 2.31020 2.32829 2.32909 2.34434 2.35164 2.36896 2.37573 2.40900 2.42302 2.46114 2.56988 2.57433 2.62442 2.69406 2.70444 2.72311 2.72971 2.74035 2.74242 2.75323 2.75956 2.76907 2.77545 2.78362 2.78870 2.79363 2.80301 2.80625 2.82563 2.83521 2.85741 2.86696 2.87085 2.87864 2.89352 2.89678 2.90502 2.92379 2.95948 2.96696 2.99695 3.01585 3.02972 3.05546 3.08680 3.09217 3.12057 3.13567 3.13940 3.16039 3.18033 3.18496 3.18803 3.19732 3.20662 3.20742 3.20818 3.22460 3.22938 3.23732 3.24309 3.25585 3.27064 3.27418 3.28521 3.28869 3.29882 3.30160 3.30924 3.31924 3.32473 3.33396 3.34394 3.35059 3.36124 3.36958 3.37359 3.38068 3.38920 3.39470 3.40237 3.41521 3.41824 3.42758 3.43251 3.43933 3.44268 3.44877 3.45735 3.47068 3.47722 3.48037 3.48287 3.48853 3.49435 3.49988 3.50405 3.50742 3.51071 3.52549 3.53402 3.54760 3.55215 3.56240 3.57362 3.58468 3.58654 3.59635 3.59961 3.61183 3.61578 3.62259 3.63455 3.64091 3.65108 3.65398 3.66048 3.67230 3.69394 3.77299 3.78344 3.79733 3.82164 3.84357 3.86789 3.87758 3.89975 3.91965 3.92782 3.93557 3.94451 3.96073 3.98057 3.98702 3.99270 4.01497 4.02199 4.03104 4.04115 4.06385 4.07963 4.09974 4.11611 4.13160 4.13612 4.14048 4.14799 4.15335 4.16246 4.16717 4.17477 4.17802 4.18001 4.19101 4.20569 4.20721 4.21913 4.22247 4.23287 4.24651 4.25407 4.25973 4.26267 4.28206 4.29396 4.30127 4.31895 4.32205 4.33251 4.33899 4.35820 4.36282 4.36495 4.37668 4.38181 4.38790 4.39557 4.39988 4.42200 4.44993 4.49975 4.50903 4.65118 4.65169 4.65901 4.66661 4.67397 4.68022 4.68836 4.69251 4.70969 4.72961 4.74337 4.75660 4.76097 4.76507 4.77373 4.78335 4.78987 4.79632 4.80861 4.81721 4.82687 4.84657 4.86021 4.86459 4.86845 4.87559 4.88288 4.89121 4.89795 4.89825 4.91337 4.92235 4.93082 4.93668 4.95237 4.95782 4.96557 4.99489 5.00668 5.00736 5.01953 5.02564 5.02957 5.03587 5.03871 5.04069 5.04504 5.05009 5.05446 5.05572 5.06600 5.06848 5.07870 5.08678 5.09680 5.10369 5.12254 5.14206 5.15129 5.15466 5.16980 5.17972 5.18614 5.19000 5.20433 5.21082 5.21707 5.22211 5.23047 5.23979 5.24132 5.24847 5.26634 5.27461 5.28357 5.28495 5.29240 5.29887 5.30783 5.31723 5.32315 5.32501 5.32784 5.33697 5.33901 5.34908 5.35244 5.35842 5.36616 5.36913 5.37747 5.38446 5.38674 5.39228 5.39397 5.39604 5.40355 5.40973 5.41372 5.42240 5.42508 5.42896 5.43366 5.43647 5.44361 5.45216 5.45617 5.46135 5.46659 5.46833 5.47705 5.48703 5.49449 5.49683 5.53380 5.54403 5.55556 5.55715 5.57167 5.57653 5.58318 5.58934 5.59228 5.59560 5.59819 5.60506 5.60631 5.60946 5.61096 5.61706 5.61926 5.63122 5.63287 5.64648 5.64995 5.65477 5.65830 5.66908 5.67568 5.68071 5.68829 5.69129 5.70290 5.71177 5.72025 5.72628 5.75074 5.75811 5.76908 5.77210 5.78694 5.80225 5.80504 5.82810 5.84392 5.85898 5.88475 5.88997 5.90780 5.91259 5.92120 5.92534 5.95973 5.97676 5.98047 5.98436 5.99549 6.01746 6.05783 6.15290 6.41902 6.48221 6.49930 6.53988 6.59823 6.64131 6.65443 6.65647 6.66164 6.69643 6.70171 6.72175 6.74044 6.77105 6.80612 6.85621 6.87120 6.91130 6.94602 6.94818 6.95461 6.96377 6.97986 6.98483 6.99124 6.99718 7.00071 7.00350 7.00676 7.02347 7.02517 7.03398 7.03921 7.04513 7.05046 7.06288 7.07213 7.07868 7.08786 7.09168 7.09412 7.11079 7.11763 7.12570 7.12734 7.13415 7.15371 7.15588 7.18433 7.21243 7.24952 7.32551 7.38490 7.40172 7.44935 7.47896 7.67158 8.04055 8.08509 14.36905 14.37294 14.37776 14.37861 14.38206 14.38318 14.38479 14.38597 14.38996 14.39088 14.39141 14.39624 14.39735 14.40104 14.40309 14.40724 14.40863 14.41036 14.41472 14.41667 14.41958 14.42227 14.42737 14.42940 14.43585 14.44449 14.44830 14.45325 14.45489 14.45998 14.46515 14.46688 14.47048 14.47597 14.47849 14.48082 14.48154 14.49084 14.49198 14.49763 14.51945 14.52336 14.54239 14.60906 14.66100 14.67503 14.67812 14.68150 14.68327 14.68539 14.69880 14.69974 14.70245 14.70690 14.71006 14.71305 14.72036 14.80062 14.82316 14.83085 15.00154 15.06321 15.07097 15.07641 15.07897 15.08058 15.08388 15.08595 15.08699 15.08803 15.09125 15.09352 15.09415 15.10108 15.10162 16.03186 19.35275 19.36552 19.37100 19.38651 19.40205 19.41221 19.42275 19.45499 19.48670 19.50951 19.54101 19.57346 19.60717 19.63256 19.66144 50.02072 50.02875 50.03236 50.04184 50.05268 50.05689 50.06361 50.07206 50.07442 50.08478 50.09378 50.10031 50.10770 50.17847 50.19902 66.99415 67.07357 67.08389 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 1.231022 -0.493914 -0.440520 -0.491258 -1.063337 0.585595 0.541572 -0.719251 0.295045 -0.827181 0.502570 0.408462 0.296445 -0.956391 0.465928 -1.058478 0.533741 -0.877663 0.443519 0.433740 -0.888499 0.512908 0.386703 -0.881415 0.408886 0.460817 -0.750044 0.284554 0.469651 -0.826560 0.490354 0.326722 -0.876355 0.431043 0.419410 -0.788861 0.342096 0.445470 -0.823366 0.380455 0.404417 -0.845863 0.516449 0.295281 -0.837929 0.461060 0.325940 0.347032 -1.00000 -3.1089 -2.6971 -2.1751 4.6552 -195.2544 -160.2295 -167.5664 0.6070 -2.5561 -10.5961 -20.9043 14.1206 6.7837 0.6070 -2.5561 -10.5961 38.3079 -24.9927 -3.9291 -3.4138 -20.5935 74.3126 -95.1720 -38.9197 -59.0087 46.4620 -5487.5352 -3161.4929 -3000.7054 108.4353 -92.2069 -76.9227 -123.0337 212.6147 -143.3292 -1439.1891 -1220.7814 -1116.0328 -125.9366 -166.8933 -22.1039 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF175 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5590611 RMSD=5.799e-09 Dipole=1.7869779,0.0764352,0.3940302 Quadrupole=-3.0172343,-0.3301612,3.3473955,-1.3314323,-10.4201282,-11.572245 PG=C01 [X(B1F3H29O15)] 0 0.4613456304 -0.0424125229 -2.6691556313 0 0.5453233605 0.197063288 -4.0538929878 0 1.2763479509 0.9506824748 -2.0085972278 0 -0.885884557 0.168171043 -2.2368562532 0 0.8460003021 -1.3791773022 -2.302614871 0 1.2061483023 -1.5996383986 -0.544195625 0 0.4893942566 0.035183491 2.7048999735 0 3.4097539439 0.2521099675 -0.1068857815 0 2.9049105996 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