Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF14 gas 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 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:.6032,1.6696,.8764;-.3736,2.6875,.6733;1.6132,1.8738,-.0962;1.1418,1.8082,2.1553;-.0017,.3619,.738;.8984,2.6711,-2.1624;2.2317,-1.0321,-.0309;.088,-1.0163,-1.5484;.7229,-.7115,-2.2626;-2.099,2.0661,-1.7694;-1.5141,2.0913,-1.0039;.3423,-1.9068,-1.2326;-2.3668,1.132,-1.8546;.5191,2.5072,-3.0311;-.4258,2.3837,-2.854;3.0923,-1.3767,.2215;3.1304,-1.1845,1.1816;-2.7332,.0021,1.1262;-3.171,.8721,1.1664;-1.7768,.2023,1.1242;-2.4146,-3.6147,-.4233;-2.6243,-2.8281,-.945;-1.4717,-3.7617,-.5537;1.7316,-.0137,-3.2968;2.576,.1406,-2.8294;1.3276,.8711,-3.3804;-2.6349,-.7597,-1.5688;-1.6703,-.8917,-1.6663;-2.7715,-.5685,-.6205;.6722,-3.3236,-.1756;1.6284,-3.416,-.2215;.5081,-2.9266,.717;-2.4603,-2.6094,2.2503;-2.7892,-1.7176,2.0606;-2.5377,-3.0709,1.3955;2.6747,-.792,2.9001;2.3287,.1053,2.8313;1.8817,-1.3455,2.9568;.1763,-2.0353,2.1277;-.7507,-2.2989,2.3465;.0965,-1.1399,1.7443;3.9418,.5449,-1.63;3.5152,1.2656,-1.1581;3.8892,-.1911,-.9942;-3.4902,2.698,.8462;-3.403,2.6819,-.1159;.063,-.0282,-.164;-2.6341,3.0223,1.1435; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521608/Gau-2886769.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521608/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 12 13 14 14 16 16 17 18 18 18 18 19 21 21 21 24 24 25 27 27 30 30 32 33 33 33 36 36 38 39 39 42 42 45 45 2 3 4 5 20 41 47 14 16 9 12 28 47 24 11 13 15 30 27 15 26 17 44 36 19 20 29 34 45 22 23 35 25 26 42 28 29 31 32 39 34 35 40 37 38 39 40 41 43 44 46 48 1.4254 1.4169 1.3946 1.4474 1.8236 1.8104 0.9849 0.962 0.9608 1.0031 0.9785 1.7667 1.701 1.6043 0.9637 0.9755 2.0191 1.7982 1.9318 0.9693 1.8581 0.9799 1.8758 1.8207 0.9748 0.9772 1.838 1.9579 1.881 0.9669 0.9631 1.9023 0.9774 0.9763 1.8621 0.9785 0.9769 0.9618 0.9905 1.7015 0.9693 0.9745 1.7402 0.9641 0.9687 2.0177 0.9883 0.9773 0.9613 0.974 0.9662 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 20 20 41 9 9 9 12 12 28 11 11 13 8 10 6 6 15 10 7 7 17 16 19 19 19 20 20 29 18 22 22 23 9 9 25 14 13 13 28 12 12 31 34 34 35 18 17 17 37 36 32 32 32 38 38 40 33 25 25 43 16 19 19 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 12 13 14 14 14 15 16 16 16 17 18 18 18 18 18 18 19 21 21 21 24 24 24 26 27 27 27 30 30 30 33 33 33 34 36 36 36 38 39 39 39 39 39 39 40 42 42 42 44 45 45 45 3 4 5 4 5 5 20 41 47 41 47 47 12 28 47 28 47 47 13 15 15 30 27 15 26 26 14 17 44 44 36 20 29 34 29 34 34 45 23 35 35 25 26 26 24 28 29 29 31 32 32 35 40 40 33 37 38 38 39 38 40 41 40 41 41 39 43 44 44 42 46 48 48 106.7214 108.9274 110.1947 109.8651 111.2554 109.8073 117.7525 132.3497 114.705 82.095 102.8972 100.1883 109.9901 124.1239 114.3489 110.1459 105.6524 89.9302 105.1286 85.3938 109.3407 162.645 164.3389 103.9494 98.5236 110.2649 157.8255 102.8163 89.0559 119.6399 163.2092 104.8839 107.8695 138.712 94.7076 102.0562 100.3875 159.317 105.2743 105.6194 103.6769 107.6765 100.9082 104.794 164.1521 88.885 88.3594 105.1288 103.2963 100.5739 104.2547 103.7114 100.3687 102.1871 153.1035 102.8884 97.8704 104.0194 149.6713 110.7931 103.1035 99.821 142.466 85.2391 104.7542 163.1049 98.8283 102.5252 102.8367 157.4568 97.9356 97.0971 103.4651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 5 24 8 18 30 21 5 5 8 5 24 8 18 30 21 5 5 9 20 25 28 29 32 35 41 47 9 20 25 28 29 32 35 41 47 24 18 42 27 27 39 33 39 8 24 18 42 27 27 39 33 39 8 2 10 1 2 3 3 1 7 6 2 10 1 2 3 3 1 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5127 167.4243 171.7216 168.7592 172.6529 165.6712 172.6959 192.4643 179.8288 167.7691 179.401 186.1819 181.8512 175.8883 180.2481 188.2089 179.9579 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 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 41 41 41 1 1 1 41 41 41 47 47 47 1 1 1 20 20 20 47 47 47 12 12 28 28 47 47 9 28 47 9 9 12 12 47 47 11 15 11 13 8 8 10 10 6 26 6 15 7 44 7 17 16 16 20 29 34 19 19 20 20 34 34 19 20 29 18 18 22 22 23 23 9 9 26 26 9 25 12 12 12 31 31 31 35 40 34 35 17 37 36 36 36 32 38 41 25 43 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 13 13 14 14 14 14 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 21 24 24 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 38 38 38 39 39 39 42 42 45 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 39 39 39 39 39 39 39 39 39 24 24 24 24 24 24 12 12 12 27 27 27 27 27 27 13 13 15 15 30 30 27 27 15 15 26 26 17 17 44 44 36 36 19 19 19 27 27 27 27 27 27 34 34 34 45 45 33 33 33 33 42 42 42 42 26 26 39 39 39 39 39 39 34 34 40 40 38 38 39 39 39 40 40 40 44 44 46 20 41 47 20 41 47 20 41 47 9 12 28 9 12 28 9 12 28 19 29 34 19 29 34 19 29 34 32 38 40 32 38 40 32 38 40 25 26 25 26 25 26 30 30 30 13 29 13 29 13 29 27 27 14 14 31 32 28 29 10 10 24 24 36 36 42 42 37 38 45 45 45 13 28 13 28 13 28 33 33 33 46 48 34 40 34 40 43 44 43 44 14 14 38 40 41 38 40 41 18 18 39 39 39 39 32 40 41 33 33 33 16 16 48 -27.7406 -133.3656 93.5714 -145.906 108.469 -24.594 92.248 -13.377 -146.4399 13.4713 133.965 -115.6035 145.2957 -94.2106 16.2209 -132.2784 -11.7847 98.6467 11.662 119.1629 -141.0806 147.1106 -105.3885 -5.6321 -113.6053 -6.1044 93.652 -128.0067 -17.281 127.4495 109.1605 -140.1139 4.6166 6.881 117.6067 -97.6628 -66.4511 -174.6961 155.0484 46.8034 51.4649 -56.7801 140.273 -79.4355 16.3867 -54.6642 -142.6085 168.5797 80.6354 63.221 -24.7234 6.2925 96.6779 3.5856 -100.8454 -112.4583 -4.9105 -65.0197 40.1515 -14.3638 90.3805 32.1338 -76.2376 19.2328 115.5482 8.6281 -95.6057 -65.9116 40.4981 36.7734 -63.3002 165.8377 35.6631 123.3593 -70.3108 17.3853 -172.9391 -85.2429 -171.7443 -41.8575 55.2928 49.8543 -54.8764 6.8751 -94.5152 115.4877 14.0974 -72.8863 31.3173 30.8196 135.0232 43.696 -68.0645 -95.805 98.7085 -8.3071 9.6206 -155.8659 97.1185 -61.1811 44.2183 -60.0528 46.5681 -42.6026 62.8596 62.8757 -143.9592 -35.8359 -54.4187 151.2586 49.6097 -51.764 50.4678 -99.3026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2121.4662691224 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= 7.60D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 52 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00155 0.00279 0.00361 0.00446 0.00551 0.00596 0.00699 0.00728 0.00742 0.00811 0.00902 0.00945 0.01083 0.01103 0.01152 0.01378 0.01454 0.01477 0.01746 0.01876 0.02028 0.02184 0.02417 0.02449 0.02581 0.02686 0.02779 0.02940 0.03098 0.03266 0.03441 0.03724 0.03930 0.04034 0.04067 0.04223 0.04396 0.04501 0.04635 0.04748 0.04810 0.04883 0.05060 0.05215 0.05280 0.05370 0.05432 0.05609 0.05689 0.05718 0.05824 0.05941 0.06063 0.06141 0.06294 0.06300 0.06427 0.06691 0.06841 0.07028 0.07170 0.07198 0.07363 0.07445 0.07546 0.07703 0.07803 0.08104 0.08232 0.08533 0.08681 0.09255 0.09877 0.09903 0.10199 0.10375 0.10855 0.11193 0.11476 0.11606 0.12278 0.12418 0.12666 0.13127 0.13646 0.13971 0.14684 0.14890 0.15579 0.16193 0.16383 0.16452 0.17568 0.18095 0.18971 0.19840 0.21441 0.26684 0.27707 0.28396 0.34684 0.36925 0.39209 0.39728 0.40792 0.42305 0.42901 0.44695 0.45221 0.46453 0.47533 0.48676 0.49256 0.50276 0.50664 0.50904 0.51022 0.51503 0.52020 0.52101 0.52380 0.52441 0.53175 0.53382 0.53705 0.54357 0.54503 0.54870 0.54939 0.55103 0.55117 0.55297 0.55576 0.56440 0.57625 0.69014 0.83087 -5.58124150e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 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1.86382 1.79724 1.74932 1.78289 1.82360 2.81995 1.57941 1.51178 1.84853 2.49916 1.89089 1.87829 1.80407 1.73247 1.76390 2.67371 1.91964 1.75744 1.81582 2.55771 1.91304 1.83108 1.74476 2.49012 1.44800 1.82968 2.83604 1.73483 1.93591 1.80835 2.95053 1.72084 1.67420 1.79618 3.00410 3.07115 2.86483 3.06182 2.95240 2.95985 2.84566 3.02567 3.36542 3.10037 2.91591 3.06660 3.22398 3.17603 3.04107 3.19752 3.27440 3.25556 -0.43405 -2.17360 1.77127 -2.48188 2.06175 -0.27657 1.66292 -0.07663 -2.41495 0.18190 2.25689 -1.96112 2.41986 -1.78834 0.27684 -2.39827 -0.32328 1.74190 0.21774 2.10158 -2.45935 2.51532 -1.88402 -0.16177 -2.00946 -0.12561 1.59664 -2.30177 -0.39169 2.12123 1.98492 -2.38819 0.12473 0.07277 1.98284 -1.78742 -1.10021 -2.95873 2.57855 0.72004 0.90361 -0.95491 2.66202 -1.07732 0.57466 -0.87166 -2.38300 2.91277 1.40142 1.07889 -0.43246 0.11174 1.70798 0.23401 -1.59807 3.03702 -0.32783 -1.16038 0.68814 -0.32762 1.51205 0.49615 -1.40563 -0.42085 1.62327 1.08399 -0.89801 -1.24444 0.66411 0.57633 -1.10688 2.88550 0.59372 2.14436 -1.23930 0.31134 -3.05503 -1.50439 -2.97692 -0.66381 0.96920 0.91008 -0.90610 -0.02151 -1.76085 1.86540 0.12606 -1.20106 0.65216 0.59045 2.44367 0.78000 -1.03649 -1.60477 1.73973 -0.12939 1.39506 -1.54362 2.87044 -1.04005 0.77168 -1.14196 0.70280 -0.81085 1.17778 1.00795 -2.54197 -0.70448 -0.92956 2.60950 0.89993 -1.39529 0.45142 -1.71304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.001780 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.336931e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 12 13 14 14 16 16 17 18 18 18 18 19 21 21 21 24 24 25 27 27 30 30 32 33 33 33 36 36 38 39 39 42 42 45 45 2 3 4 5 20 41 47 14 16 9 12 28 47 24 11 13 15 30 27 15 26 17 44 36 19 20 29 34 45 22 23 35 25 26 42 28 29 31 32 39 34 35 40 37 38 39 40 41 43 44 46 48 1.4437 1.4308 1.4035 1.4426 1.8074 1.7542 0.9838 0.9685 0.9669 1.0034 0.9694 1.7843 1.7537 1.6339 0.9702 0.9776 1.9894 1.9425 1.9528 0.9732 1.878 0.9815 1.8245 1.833 0.9779 0.9812 1.8454 1.8965 1.8866 0.9725 0.9702 1.9003 0.9831 0.9782 1.815 0.9801 0.9789 0.9617 1.0018 1.6488 0.9747 0.9775 1.7694 0.9704 0.9709 1.9901 0.9888 0.985 0.9679 0.9803 0.971 0.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 20 20 41 9 9 9 12 12 28 11 11 13 8 10 6 6 15 10 7 7 17 16 19 19 19 20 20 29 18 22 22 23 9 9 25 14 13 13 28 12 12 31 34 34 35 18 17 17 37 36 32 32 32 38 38 40 33 25 25 43 16 19 19 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 12 13 14 14 14 15 16 16 16 17 18 18 18 18 18 18 19 21 21 21 24 24 24 26 27 27 27 30 30 30 33 33 33 34 36 36 36 38 39 39 39 39 39 39 40 42 42 42 44 45 45 45 3 4 5 4 5 5 20 41 47 41 47 47 12 28 47 28 47 47 13 15 15 30 27 15 26 26 14 17 44 44 36 20 29 34 29 34 34 45 23 35 35 25 26 26 24 28 29 29 31 32 32 35 40 40 33 37 38 38 39 38 40 41 40 41 41 39 43 44 44 42 46 48 48 106.283 109.0107 109.4855 109.8067 111.5178 110.6167 111.9852 130.5029 114.4487 82.818 110.213 102.2387 108.3974 122.1765 111.3177 119.0217 105.989 86.273 105.3311 86.3477 109.1445 149.9283 163.8415 103.763 98.0512 113.8136 156.088 104.8146 110.1493 107.2965 171.5007 105.0145 109.3044 137.7052 90.9569 104.2455 100.0199 158.8389 105.0586 106.7694 103.0168 100.1999 102.1381 104.4841 161.5477 90.5083 86.6104 105.9109 143.1967 108.3549 107.6217 103.3626 99.2295 101.0696 153.1934 109.9893 100.7078 104.0417 146.5308 109.5669 104.912 99.966 142.7057 82.9964 104.8277 162.502 99.4107 110.9958 103.6085 169.0099 98.5867 95.9277 102.9127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 8 5 24 8 18 30 21 5 5 8 5 24 8 18 30 21 5 9 20 25 28 29 32 35 41 47 9 20 25 28 29 32 35 41 24 18 42 27 27 39 33 39 8 24 18 42 27 27 39 33 39 2 10 1 2 3 3 1 7 6 2 10 1 2 3 3 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 175.9625 164.1609 175.4087 169.1657 169.5368 163.0216 173.3467 192.7935 177.6373 167.08 175.7148 184.7437 181.9718 174.226 183.2301 187.5735 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 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 41 41 41 1 1 1 41 41 41 47 47 47 1 1 1 20 20 20 47 47 47 12 12 28 28 47 47 9 28 47 9 9 12 12 47 47 11 15 11 13 8 8 10 10 6 26 6 15 7 44 7 17 16 16 20 29 34 19 19 20 20 34 34 19 20 29 18 18 22 22 23 23 9 9 26 26 9 25 12 12 12 31 31 31 35 40 34 35 17 37 36 36 36 32 38 41 25 43 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 13 13 14 14 14 14 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 21 24 24 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 38 38 38 39 39 39 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 39 39 39 39 39 39 39 39 39 24 24 24 24 24 24 12 12 12 27 27 27 27 27 27 13 13 15 15 30 30 27 27 15 15 26 26 17 17 44 44 36 36 19 19 19 27 27 27 27 27 27 34 34 34 45 45 33 33 33 33 42 42 42 42 26 26 39 39 39 39 39 39 34 34 40 40 38 38 39 39 39 40 40 40 44 44 20 41 47 20 41 47 20 41 47 9 12 28 9 12 28 9 12 28 19 29 34 19 29 34 19 29 34 32 38 40 32 38 40 32 38 40 25 26 25 26 25 26 30 30 30 13 29 13 29 13 29 27 27 14 14 31 32 28 29 10 10 24 24 36 36 42 42 37 38 45 45 45 13 28 13 28 13 28 33 33 33 46 48 34 40 34 40 43 44 43 44 14 14 38 40 41 38 40 41 18 18 39 39 39 39 32 40 41 33 33 33 16 16 -24.8495 -124.4941 101.5109 -142.1852 118.1702 -15.8249 95.3023 -4.3423 -138.3373 10.4441 129.325 -112.3426 138.6515 -102.4676 15.8648 -137.4368 -18.5559 99.7766 12.4665 120.3999 -140.9268 144.1225 -107.9441 -9.2709 -115.1557 -7.2224 91.4509 -131.8833 -22.4867 121.5329 113.737 -136.8664 7.1532 4.1853 113.582 -102.3985 -63.0384 -169.5144 147.7669 41.2909 51.7319 -54.7442 152.5349 -61.7416 32.9415 -49.973 -136.5615 166.8727 80.2843 61.8284 -24.76 6.3363 97.7834 13.3846 -91.5838 173.8544 -18.7579 -66.3999 39.5089 -18.7742 86.6354 28.4257 -80.5436 -23.8656 93.2346 61.7693 -51.7789 -71.5355 37.8269 33.0392 -63.4072 165.371 33.9907 122.85 -71.0341 17.8252 -175.0897 -86.2304 -170.5749 -38.0237 55.5513 52.0988 -51.9586 -1.2832 -100.9027 106.8297 7.2102 -68.7955 37.4057 33.8329 140.0341 44.6737 -59.3685 -91.9833 99.6562 -7.4259 80.0052 -88.3554 164.5626 -59.5942 44.2057 -65.4471 40.2393 -46.531 67.4172 57.8493 -145.6009 -40.2789 -53.2555 149.577 51.5633 -79.5811 26.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0613055088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6032,1.6695,.8764;-.3736,2.6875,.6733;1.6132,1.8738,-.0962;1.1418,1.8082,2.1553;-.0017,.3619,.7381;.8984,2.6711,-2.1624;2.2317,-1.0321,-.0309;.088,-1.0163,-1.5484;.7229,-.7115,-2.2626;-2.099,2.0661,-1.7694;-1.5141,2.0913,-1.0039;.3423,-1.9068,-1.2326;-2.3668,1.132,-1.8546;.5191,2.5072,-3.0311;-.4258,2.3837,-2.854;3.0923,-1.3767,.2215;3.1304,-1.1846,1.1816;-2.7332,.0021,1.1262;-3.171,.8721,1.1664;-1.7768,.2023,1.1242;-2.4146,-3.6147,-.4233;-2.6243,-2.8281,-.945;-1.4717,-3.7617,-.5537;1.7316,-.0137,-3.2968;2.576,.1406,-2.8294;1.3276,.8711,-3.3804;-2.635,-.7597,-1.5688;-1.6703,-.8917,-1.6663;-2.7715,-.5685,-.6205;.6722,-3.3236,-.1755;1.6284,-3.416,-.2215;.5081,-2.9266,.717;-2.4603,-2.6094,2.2503;-2.7892,-1.7176,2.0606;-2.5377,-3.0709,1.3955;2.6747,-.792,2.9001;2.3287,.1053,2.8313;1.8816,-1.3455,2.9568;.1763,-2.0353,2.1277;-.7507,-2.2989,2.3465;.0965,-1.1399,1.7443;3.9418,.5449,-1.63;3.5152,1.2656,-1.1581;3.8892,-.1911,-.9942;-3.4902,2.698,.8462;-3.403,2.6819,-.1159;.063,-.0282,-.164;-2.6341,3.0222,1.1435; 0.000000 1.425386 0.000000 1.416905 2.280683 0.000000 1.394597 2.294825 2.301183 0.000000 1.447371 2.356055 2.364197 2.325458 0.000000 3.213165 3.107919 2.327234 4.409795 3.815081 0.000000 3.282369 4.595541 2.971691 3.746230 2.742713 4.475981 0.000000 3.654925 4.343601 3.575979 4.775462 2.671175 3.824941 2.626481 0.000000 3.941673 4.623284 3.488505 5.103115 3.268199 3.388545 2.712899 1.003076 0.000000 3.802509 3.054414 4.076361 5.096296 3.686492 3.082903 5.601422 3.785886 3.990138 0.000000 2.862913 2.114010 3.263617 4.136961 2.883140 2.738292 4.973242 3.538376 3.800512 0.963679 0.000000 4.160064 5.025221 4.147239 5.090957 3.024711 4.704344 2.403925 0.978522 1.623194 4.693890 4.414017 0.000000 4.070390 3.575270 4.413909 5.370912 3.592846 3.622806 5.399538 3.276381 3.620887 0.975542 1.539827 4.118316 0.000000 3.997162 3.814684 3.195659 5.270213 4.368064 0.961954 4.945782 3.846968 3.315385 2.939500 2.901117 4.769650 3.406422 0.000000 3.935074 3.540725 3.467466 5.280322 4.143720 1.521291 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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:.4199,1.1168,1.5285;-.5765,2.1558,1.6383;1.5612,1.719,.9105;.7569,.6688,2.8153;-.1017,.0319,.7334;1.372,3.1267,-.5094;2.4768,-2.3246,-.3704;.4858,-.3179,-1.8968;1.2202,.2543,-2.271;-1.622,2.8584,-.9537;-1.2191,2.4883,-.1525;.7648,-1.2449,-1.9464;-1.8684,2.0858,-1.4997;1.1828,3.4805,-1.3908;.2119,3.4493,-1.4494;3.2296,-2.0635,.1774;2.8783,-2.044,1.0937;-2.8638,-.1111,.5651;-3.2699,.711,.9049;-1.9078,-.0253,.7685;-2.1438,-2.707,-2.222;-2.29,-1.7724,-2.4475;-1.1851,-2.7895,-2.0985;2.4193,1.2895,-2.6713;3.0762,1.0736,-1.9724;2.0463,2.1517,-2.3986;-2.1998,.2713,-2.141;-1.2386,.0804,-2.1242;-2.5281,.0751,-1.2399;.6824,-3.0638,-1.2694;.9738,-3.9638,-1.4424;.3183,-3.0369,-.3365;-2.9531,-2.9101,.5016;-3.193,-1.9769,.6488;-2.825,-2.9604,-.4662;1.9793,-1.9705,2.6894;1.6859,-1.062,2.8633;1.1625,-2.4416,2.4581;-.312,-2.6589,1.1394;-1.2763,-2.8643,1.0645;-.2599,-1.6761,1.1004;3.8595,.5941,-.407;3.2394,1.0044,.2125;3.7516,-.3657,-.2397;-3.4329,2.5338,1.3631;-3.1746,2.9212,.511;.2209,.0165,-.1959;-2.6152,2.5808,1.8787; 0.2200095 0.2159608 0.1769132 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= 610 609 610 610 610 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 8.06D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 -8.54985552e-02 -1.52935354e-02 1.08670837e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.001668513 -0.003374592 0.000720498 -0.009563634 0.004722346 -0.003211834 0.006317900 0.000006704 -0.008582499 0.004185498 -0.001402170 0.007846459 -0.002145818 -0.004860003 0.000578691 0.001932674 0.000873542 0.005523315 -0.004704497 0.001597241 -0.000957524 -0.000392928 -0.000170980 -0.000183992 -0.000705550 -0.001471758 0.000685513 -0.000964319 0.002867324 -0.002507310 0.003605712 0.000452975 0.005272717 0.000233316 -0.001679297 -0.000824764 -0.001027945 -0.003124048 -0.000254969 0.002003260 -0.001517002 -0.003758854 -0.004670662 0.000482878 0.000819134 0.002676633 -0.002119648 -0.002442223 0.000581303 -0.000056633 0.002543540 -0.002453613 -0.003792649 0.000703368 -0.001171537 0.001408097 0.000600689 0.004681574 0.001667222 -0.000143556 -0.002369786 -0.001588107 0.003663156 -0.001025562 0.003817260 -0.003158029 0.005440853 -0.000691583 -0.001125407 0.000231654 -0.001382847 -0.002101904 0.002470630 0.000818972 0.000146833 -0.000405094 0.002307080 -0.000906640 -0.002028278 -0.000961841 -0.001329578 0.002135804 -0.000053416 -0.000173707 -0.000452595 0.000282401 0.002130576 -0.003732524 -0.000263304 -0.002134058 0.003240421 -0.001047460 -0.000023520 0.000570878 -0.000198578 0.002102215 0.000500522 -0.001799889 0.002422680 -0.001639250 0.003772717 -0.000977239 -0.001179443 -0.001421233 -0.002181479 0.003102532 -0.001567466 -0.001219558 -0.002275750 0.005593527 0.000041247 -0.003529386 -0.002425094 0.000661268 0.002068256 -0.001183189 0.001386691 0.000338577 -0.000032375 0.000732546 -0.000436018 0.004295291 -0.000931369 0.000709179 -0.001393987 -0.004320344 -0.002625117 0.003949636 0.003167267 0.000855541 -0.001994770 0.002610904 -0.002851600 -0.001921677 0.001971418 0.000566136 0.000505516 -0.004445383 0.000766119 0.001989696 0.000408584 0.004804447 0.002085170 0.001156431 0.009563634 0.002673877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39155303765 -1471.39155467944 -0.000001641791 -1471.39155461552 0.000000063927 -1471.39155473854 -0.000000123024 -1471.39155473872 -0.000000000182 -1471.39155473890 -0.000000000177 -1471.39155474 6 1.466801337331e+03 -7.778257580680e+03 2.703560937095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110390.100S Tue Nov 5 20:56:14 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.208063 -0.458346 -0.498645 -0.409759 -1.223735 0.263863 0.318469 -0.977287 0.499917 -0.625874 0.255157 0.409057 0.342076 -0.595288 0.331662 -0.710653 0.399748 -0.872277 0.446300 0.364075 -0.609607 0.279411 0.308285 -0.711451 0.362762 0.355791 -0.708317 0.373266 0.391121 -0.713468 0.291227 0.395108 -0.661524 0.330022 0.360415 -0.591173 0.280543 0.314373 -0.861035 0.445338 0.397785 -0.602605 0.264763 0.344381 -0.574511 0.293032 0.495369 0.284177 -1.00000 -24.55843 -24.55628 -24.55057 -19.06935 -19.04771 -19.04327 -19.04175 -19.04108 -19.04057 -19.03969 -19.03182 -19.03058 -19.02903 -19.02794 -19.02605 -19.02540 -19.01551 -19.01453 -6.76720 -1.10869 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1.17733 1.18119 1.18436 1.18702 1.19586 1.20347 1.21340 1.21629 1.22892 1.23220 1.24787 1.25597 1.26095 1.26852 1.27874 1.29812 1.30585 1.32018 1.33051 1.34785 1.34942 1.36645 1.37243 1.38212 1.38347 1.39358 1.39478 1.39971 1.40755 1.41284 1.42661 1.43330 1.43823 1.44721 1.45416 1.45585 1.46027 1.46808 1.47690 1.48369 1.48917 1.49602 1.49923 1.50696 1.50899 1.51508 1.52040 1.52150 1.53009 1.53931 1.54459 1.55078 1.55924 1.56787 1.57422 1.57705 1.59316 1.59530 1.59750 1.60865 1.61266 1.61832 1.62735 1.63427 1.64321 1.64742 1.65672 1.66094 1.66885 1.67584 1.68580 1.69275 1.69863 1.71268 1.71403 1.71987 1.73641 1.74440 1.74890 1.76042 1.76976 1.77362 1.77884 1.79297 1.79611 1.80646 1.82605 1.83286 1.83871 1.85060 1.85460 1.85959 1.86372 1.87360 1.87798 1.88431 1.89010 1.90805 1.91084 1.92069 1.94584 1.94792 1.97919 2.00385 2.11589 2.12370 2.15216 2.17728 2.21192 2.23587 2.25237 2.26304 2.26918 2.27179 2.29507 2.30110 2.30825 2.31334 2.32005 2.34012 2.35127 2.35544 2.37631 2.38308 2.38578 2.39523 2.40907 2.41555 2.43271 2.44619 2.45882 2.46120 2.49173 2.49865 2.52770 2.53710 2.55554 2.57210 2.63144 2.65627 2.67517 2.68791 2.72006 2.72274 2.74641 2.75284 2.76684 2.77618 2.78564 2.80064 2.80892 2.81704 2.82688 2.83867 2.84540 2.85019 2.85643 2.87925 2.88475 2.90078 2.90498 2.91389 2.92839 2.94757 2.97841 2.98694 3.01561 3.02441 3.14339 3.16212 3.16974 3.17801 3.18048 3.18873 3.19143 3.19822 3.20084 3.20482 3.21445 3.21985 3.22294 3.22850 3.23309 3.23529 3.23977 3.24456 3.24719 3.25132 3.25490 3.26181 3.26778 3.27066 3.27372 3.27654 3.27914 3.28975 3.29745 3.30848 3.32451 3.37465 3.41258 3.42068 3.42976 3.43030 3.43430 3.43995 3.44598 3.44674 3.45269 3.45873 3.46499 3.47434 3.51854 3.66425 3.76854 3.77394 3.79054 3.79304 3.79519 3.80348 3.81537 3.81891 3.83843 3.83999 3.87588 3.88331 3.88884 3.90177 3.90920 3.91330 3.92261 3.94014 3.94881 3.96857 3.97176 3.97649 3.99391 4.00123 4.00828 4.01004 4.01498 4.01877 4.02978 4.03562 4.03952 4.04500 4.05138 4.05647 4.06574 4.07737 4.08914 4.12278 4.18635 4.31955 4.32166 4.49435 4.75288 4.76612 5.10226 5.11479 5.12227 5.12598 5.13084 5.13479 5.13997 5.15222 5.15554 5.18375 5.19674 5.20351 5.22694 5.24325 5.32514 5.43922 5.46597 5.47202 5.48076 5.48881 5.49459 5.51465 5.52829 5.53637 5.54815 5.55867 5.57581 5.58942 5.61539 5.63105 5.69091 5.72956 5.74198 5.74412 5.76003 5.77275 5.78185 5.79088 5.79366 5.80067 5.81887 5.82723 5.85084 5.85598 5.88890 6.46185 6.48985 6.51677 6.54710 6.56339 6.57053 6.65130 6.76319 6.77790 14.69960 49.98309 49.99772 49.99977 50.00103 50.01380 50.01572 50.01676 50.02454 50.02655 50.03247 50.04519 50.05685 50.06745 50.06963 50.09624 66.94912 66.95577 66.96924 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 1.175163 -0.466937 -0.495389 -0.398505 -1.153511 0.267396 0.313844 -0.904956 0.477898 -0.636457 0.247823 0.351946 0.347623 -0.604078 0.331122 -0.691669 0.374987 -0.879182 0.449190 0.372320 -0.654249 0.296658 0.342309 -0.687233 0.347139 0.347551 -0.732781 0.391165 0.399198 -0.778655 0.307214 0.413111 -0.652228 0.331836 0.350745 -0.588917 0.280944 0.300261 -0.862496 0.440635 0.406957 -0.617396 0.252564 0.371718 -0.567545 0.290790 0.506615 0.285462 -1.00000 -5.84894523e-01 -9.18772130e-01 -7.85005595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4867 -2.3353 -0.1995 2.7755 -183.9497 -156.4162 -158.0691 -9.0153 -0.7623 10.3585 -17.8047 9.7288 8.0759 -9.0153 -0.7623 10.3585 -37.5193 -51.4042 25.3120 41.9317 24.7327 9.0864 -11.6654 -2.4566 -5.4959 45.6860 -4326.0723 -3559.1186 -2366.0289 33.1573 118.5588 -188.5602 188.8891 -44.0657 65.9601 -1487.6144 -1120.4421 -1031.0714 36.2813 -15.6242 -40.4649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3915547 8.508E-9 2.317E-5 -11.227001,12.3334155,-1.1064146,-6.2473436,4.6045019,6.0358867 C01 [X(B1F3H29O15)] -0.4700764 -0.8897693 0.4239633 0.000018516 0.000015964 -0.000015422 0.000004661 0.000009304 0.000005670 -0.000018099 -0.000000963 0.000027112 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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:.5109,1.6668,.7984;-.5733,2.6134,.6853;1.4433,1.9996,-.2345;1.1192,1.8164,2.0544;-.0008,.3276,.6381;.8363,2.6697,-2.0278;2.6215,-2.1659,.0666;.1609,-1.0722,-1.6857;.7419,-.6809,-2.4041;-2.1319,2.1159,-1.6872;-1.5532,2.1345,-.9087;.5408,-1.9216,-1.4138;-2.3707,1.1758,-1.8095;.4545,2.6116,-2.9159;-.5003,2.5186,-2.7518;3.4191,-1.6676,.291;3.2324,-1.2787,1.1726;-2.7103,.013,1.1254;-3.151,.8842,1.181;-1.7519,.2159,1.0713;-2.1655,-3.4827,-.4585;-2.4643,-2.7367,-1.0062;-1.1972,-3.4659,-.5163;1.7145,.1383,-3.4302;2.5043,.264,-2.8584;1.2895,1.0189,-3.4574;-2.5786,-.7521,-1.5778;-1.6129,-.8782,-1.6874;-2.7186,-.5642,-.6274;.8051,-3.2882,-.0589;1.1724,-4.1646,.0895;.6079,-2.8863,.8373;-2.4586,-2.5538,2.2184;-2.7841,-1.6561,2.0228;-2.4948,-3.0014,1.3501;2.6216,-.5777,2.7522;2.2515,.3067,2.6016;1.8426,-1.1357,2.908;.2007,-1.9486,2.1309;-.7286,-2.2061,2.3494;.1219,-1.0722,1.6882;3.6009,.5207,-1.4352;3.0511,1.1276,-.9193;3.6444,-.2831,-.8758;-3.4587,2.7221,.8867;-3.4026,2.7251,-.0827;.1551,-.0642,-.2507;-2.5764,3.0155,1.1553; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF14 gas 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:.5109,1.6668,.7984;-.5733,2.6134,.6853;1.4433,1.9996,-.2345;1.1192,1.8164,2.0544;-.0008,.3276,.6381;.8363,2.6697,-2.0278;2.6215,-2.1659,.0666;.1609,-1.0722,-1.6857;.7419,-.6809,-2.4041;-2.1319,2.1159,-1.6872;-1.5532,2.1345,-.9087;.5408,-1.9216,-1.4138;-2.3707,1.1758,-1.8095;.4545,2.6116,-2.9159;-.5003,2.5186,-2.7518;3.4192,-1.6676,.291;3.2324,-1.2788,1.1726;-2.7103,.013,1.1254;-3.151,.8842,1.181;-1.7519,.2159,1.0713;-2.1655,-3.4827,-.4585;-2.4643,-2.7367,-1.0062;-1.1972,-3.4659,-.5163;1.7145,.1383,-3.4302;2.5043,.264,-2.8584;1.2895,1.0189,-3.4574;-2.5786,-.7521,-1.5778;-1.6129,-.8782,-1.6874;-2.7186,-.5642,-.6274;.8051,-3.2882,-.0589;1.1724,-4.1646,.0895;.6079,-2.8863,.8373;-2.4586,-2.5538,2.2184;-2.7841,-1.6561,2.0228;-2.4948,-3.0014,1.3501;2.6216,-.5777,2.7522;2.2515,.3067,2.6016;1.8426,-1.1357,2.908;.2007,-1.9486,2.1309;-.7286,-2.2061,2.3494;.1219,-1.0722,1.6882;3.6009,.5207,-1.4352;3.0511,1.1276,-.9193;3.6444,-.2831,-.8758;-3.4587,2.7221,.8867;-3.4026,2.7251,-.0827;.1551,-.0642,-.2507;-2.5764,3.0155,1.1553; Optimization 14H2OBF3OH CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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/gas/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 12 13 14 14 16 16 17 18 18 18 18 19 21 21 21 24 24 25 27 27 30 30 32 33 33 33 36 36 38 39 39 42 42 45 45 2 3 4 5 20 41 47 14 16 9 12 28 47 24 11 13 15 30 27 15 26 17 44 36 19 20 29 34 45 22 23 35 25 26 42 28 29 31 32 39 34 35 40 37 38 39 40 41 43 44 46 48 1.4437 1.4308 1.4035 1.4426 1.8074 1.7542 0.9838 0.9685 0.9669 1.0034 0.9694 1.7843 1.7537 1.6339 0.9702 0.9776 1.9894 1.9425 1.9528 0.9732 1.878 0.9815 1.8245 1.833 0.9779 0.9812 1.8454 1.8965 1.8866 0.9725 0.9702 1.9003 0.9831 0.9782 1.815 0.9801 0.9789 0.9617 1.0018 1.6488 0.9747 0.9775 1.7694 0.9704 0.9709 1.9901 0.9888 0.985 0.9679 0.9803 0.971 0.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 4 1 1 1 20 20 41 9 9 9 12 12 28 11 11 13 8 10 6 6 15 10 7 7 17 16 19 19 19 20 20 29 18 22 22 23 9 9 25 14 13 13 28 12 12 31 34 34 35 18 17 17 37 36 32 32 32 38 38 40 33 25 25 43 16 19 19 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 12 13 14 14 14 15 16 16 16 17 18 18 18 18 18 18 19 21 21 21 24 24 24 26 27 27 27 30 30 30 33 33 33 34 36 36 36 38 39 39 39 39 39 39 40 42 42 42 44 45 45 45 3 4 5 4 5 5 20 41 47 41 47 47 12 28 47 28 47 47 13 15 15 30 27 15 26 26 14 17 44 44 36 20 29 34 29 34 34 45 23 35 35 25 26 26 24 28 29 29 31 32 32 35 40 40 33 37 38 38 39 38 40 41 40 41 41 39 43 44 44 42 46 48 48 106.283 109.0107 109.4855 109.8067 111.5178 110.6167 111.9852 130.5029 114.4487 82.818 110.213 102.2387 108.3974 122.1765 111.3177 119.0217 105.989 86.273 105.3311 86.3477 109.1445 149.9283 163.8415 103.763 98.0512 113.8136 156.088 104.8146 110.1493 107.2965 171.5007 105.0145 109.3044 137.7052 90.9569 104.2455 100.0199 158.8389 105.0586 106.7694 103.0168 100.1999 102.1381 104.4841 161.5477 90.5083 86.6104 105.9109 143.1967 108.3549 107.6217 103.3626 99.2295 101.0696 153.1934 109.9893 100.7078 104.0417 146.5308 109.5669 104.912 99.966 142.7057 82.9964 104.8277 162.502 99.4107 110.9958 103.6085 169.0099 98.5867 95.9277 102.9127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 5 24 8 18 30 21 5 5 8 5 24 8 18 30 21 5 5 9 20 25 28 29 32 35 41 47 9 20 25 28 29 32 35 41 47 24 18 42 27 27 39 33 39 8 24 18 42 27 27 39 33 39 8 2 10 1 2 3 3 1 7 6 2 10 1 2 3 3 1 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9625 164.1609 175.4087 169.1657 169.5368 163.0216 173.3467 192.7935 177.6373 167.08 175.7148 184.7437 181.9718 174.226 183.2301 187.5735 186.5704 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 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 41 41 41 1 1 1 41 41 41 47 47 47 1 1 1 20 20 20 47 47 47 12 12 28 28 47 47 9 28 47 9 9 12 12 47 47 11 15 11 13 8 8 10 10 6 26 6 15 7 44 7 17 16 16 20 29 34 19 19 20 20 34 34 19 20 29 18 18 22 22 23 23 9 9 26 26 9 25 12 12 12 31 31 31 35 40 34 35 17 37 36 36 36 32 38 41 25 43 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 13 13 14 14 14 14 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 21 21 21 21 24 24 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 38 38 38 39 39 39 42 42 45 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 39 39 39 39 39 39 39 39 39 24 24 24 24 24 24 12 12 12 27 27 27 27 27 27 13 13 15 15 30 30 27 27 15 15 26 26 17 17 44 44 36 36 19 19 19 27 27 27 27 27 27 34 34 34 45 45 33 33 33 33 42 42 42 42 26 26 39 39 39 39 39 39 34 34 40 40 38 38 39 39 39 40 40 40 44 44 46 20 41 47 20 41 47 20 41 47 9 12 28 9 12 28 9 12 28 19 29 34 19 29 34 19 29 34 32 38 40 32 38 40 32 38 40 25 26 25 26 25 26 30 30 30 13 29 13 29 13 29 27 27 14 14 31 32 28 29 10 10 24 24 36 36 42 42 37 38 45 45 45 13 28 13 28 13 28 33 33 33 46 48 34 40 34 40 43 44 43 44 14 14 38 40 41 38 40 41 18 18 39 39 39 39 32 40 41 33 33 33 16 16 48 -24.8495 -124.4941 101.5109 -142.1852 118.1702 -15.8249 95.3023 -4.3423 -138.3373 10.4441 129.325 -112.3426 138.6515 -102.4676 15.8648 -137.4368 -18.5559 99.7766 12.4665 120.3999 -140.9268 144.1225 -107.9441 -9.2709 -115.1557 -7.2224 91.4509 -131.8833 -22.4867 121.5329 113.737 -136.8664 7.1532 4.1853 113.582 -102.3985 -63.0384 -169.5144 147.7669 41.2909 51.7319 -54.7442 152.5349 -61.7416 32.9415 -49.973 -136.5615 166.8727 80.2843 61.8284 -24.76 6.3363 97.7834 13.3846 -91.5838 173.8544 -18.7579 -66.3999 39.5089 -18.7742 86.6354 28.4257 -80.5436 -23.8656 93.2346 61.7693 -51.7789 -71.5355 37.8269 33.0392 -63.4072 165.371 33.9907 122.85 -71.0341 17.8252 -175.0897 -86.2304 -170.5749 -38.0237 55.5513 52.0988 -51.9586 -1.2832 -100.9027 106.8297 7.2102 -68.7955 37.4057 33.8329 140.0341 44.6737 -59.3685 -91.9833 99.6562 -7.4259 80.0052 -88.3554 164.5626 -59.5942 44.2057 -65.4471 40.2393 -46.531 67.4172 57.8493 -145.6009 -40.2789 -53.2555 149.577 51.5633 -79.5811 26.2679 -98.1504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00028 0.00047 0.00067 0.00071 0.00071 0.00094 0.00108 0.00117 0.00129 0.00154 0.00212 0.00268 0.00290 0.00329 0.00376 0.00384 0.00456 0.00484 0.00504 0.00522 0.00585 0.00611 0.00645 0.00701 0.00761 0.00780 0.00823 0.00847 0.00921 0.00927 0.00966 0.01006 0.01028 0.01051 0.01092 0.01117 0.01139 0.01184 0.01233 0.01236 0.01292 0.01333 0.01355 0.01389 0.01414 0.01475 0.01493 0.01544 0.01641 0.01704 0.01710 0.01780 0.01803 0.01859 0.01949 0.01990 0.02045 0.02100 0.02187 0.02255 0.02329 0.02391 0.02477 0.02517 0.02678 0.02732 0.02783 0.03033 0.03191 0.03388 0.03662 0.03864 0.03937 0.04060 0.04294 0.04513 0.04912 0.05192 0.05369 0.05790 0.05931 0.06096 0.06673 0.06834 0.07205 0.07846 0.08099 0.08162 0.08577 0.09464 0.09741 0.09861 0.10260 0.10972 0.11456 0.12102 0.15400 0.18088 0.20556 0.22103 0.26776 0.27424 0.29844 0.32170 0.35134 0.36117 0.37252 0.38772 0.40028 0.40573 0.41989 0.43444 0.43986 0.45251 0.45604 0.46562 0.46922 0.47203 0.47642 0.47848 0.48183 0.49091 0.49274 0.49652 0.49696 0.49753 0.50162 0.50288 0.50929 0.50979 0.51092 0.51374 0.51601 0.51661 0.54141 0.60443 0.62793 Angle between quadratic step and forces= 80.28 degrees. 1 2 3 0.00140096 0.00001024 0.00000000 0.00002997 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.72826 2.70378 2.65230 2.72616 3.41541 3.31495 1.85902 1.83018 1.82721 1.89614 1.83184 3.37192 3.31396 3.08766 1.83344 1.84745 3.75949 3.67080 3.69035 1.83916 3.54893 1.85481 3.44783 3.46381 1.84787 1.85416 3.48739 3.58385 3.56519 1.83771 1.83334 3.59111 1.85780 1.84859 3.42981 1.85213 1.84976 1.81737 1.89316 3.11579 1.84193 1.84720 3.34369 1.83380 1.83465 3.76073 1.86847 1.86129 1.82897 1.85247 1.83495 1.82899 1.85499 1.90260 1.91088 1.91649 1.94635 1.93063 1.95451 2.27770 1.99751 1.44545 1.92358 1.78440 1.89189 2.13238 1.94286 2.07732 1.84986 1.50575 1.83838 1.50705 1.90493 2.61674 2.85957 1.81101 1.71132 1.98642 2.72425 1.82936 1.92247 1.87268 2.99325 1.83285 1.90772 2.40341 1.58750 1.81943 1.74568 2.77226 1.83362 1.86348 1.79798 1.74882 1.78265 1.82359 2.81954 1.57967 1.51164 1.84849 2.49925 1.89115 1.87835 1.80402 1.73188 1.76400 2.67373 1.91968 1.75768 1.81587 2.55744 1.91230 1.83106 1.74474 2.49068 1.44856 1.82959 2.83619 1.73504 1.93724 1.80831 2.94978 1.72066 1.67425 1.79617 3.00424 3.07112 2.86515 3.06146 2.95250 2.95897 2.84526 3.02547 3.36488 3.10036 2.91610 3.06680 3.22439 3.17601 3.04082 3.19797 3.27378 3.25627 -0.43371 -2.17283 1.77170 -2.48160 2.06246 -0.27620 1.66334 -0.07579 -2.41444 0.18228 2.25715 -1.96075 2.41993 -1.78840 0.27689 -2.39872 -0.32386 1.74143 0.21758 2.10138 -2.45964 2.51541 -1.88398 -0.16181 -2.00985 -0.12605 1.59612 -2.30180 -0.39247 2.12115 1.98509 -2.38877 0.12485 0.07305 1.98238 -1.78719 -1.10023 -2.95858 2.57902 0.72066 0.90289 -0.95547 2.66224 -1.07759 0.57494 -0.87219 -2.38345 2.91248 1.40123 1.07911 -0.43214 0.11059 1.70664 0.23361 -1.59844 3.03433 -0.32739 -1.15890 0.68956 -0.32767 1.51207 0.49612 -1.40575 -0.41653 1.62725 1.07808 -0.90371 -1.24853 0.66020 0.57664 -1.10666 2.88627 0.59325 2.14414 -1.23978 0.31111 -3.05589 -1.50500 -2.97709 -0.66364 0.96955 0.90929 -0.90685 -0.02240 -1.76108 1.86453 0.12584 -1.20071 0.65285 0.59050 2.44406 0.77970 -1.03618 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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 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0.2200095 0.2159608 0.1769132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 8.06D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39155473886 -1471.39155474 1 1.466801343889e+03 -7.778257597721e+03 2.703560947578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.57% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 7.49D+01 1.22D+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= 5.10D+00 2.48D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.69D-02 1.62D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.77D-04 1.03D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.32D-07 3.61D-05. 97 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.92D-10 2.07D-06. 6 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.12D-13 5.46D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.55D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 826 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.460 -0.124 153.606 -2.261 0.445 143.491 180.200 -0.865 180.932 -2.004 1.151 177.944 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31843.800S Tue Nov 5 22:04:24 2024 -24.55843 -24.55628 -24.55057 -19.06935 -19.04771 -19.04327 -19.04175 -19.04108 -19.04057 -19.03969 -19.03182 -19.03058 -19.02903 -19.02794 -19.02605 -19.02540 -19.01551 -19.01453 -6.76720 -1.10869 -1.06688 -1.06474 -0.96050 -0.94572 -0.93754 -0.93563 -0.93182 -0.93120 -0.92724 -0.92397 -0.91948 -0.91453 -0.91420 -0.91215 -0.90667 -0.90310 -0.89457 -0.49195 -0.48556 -0.46161 -0.45831 -0.45778 -0.45589 -0.45347 -0.44900 -0.44843 -0.44615 -0.43887 -0.43596 -0.43351 -0.43302 -0.42583 -0.42022 -0.41194 -0.40605 -0.36572 -0.34989 -0.34411 -0.33988 -0.33192 -0.33135 -0.32943 -0.32406 -0.32078 -0.31725 -0.31415 -0.31272 -0.30585 -0.30248 -0.29750 -0.29291 -0.28984 -0.28367 -0.28034 -0.27922 -0.26782 -0.26472 -0.24754 -0.24711 -0.24365 -0.24180 -0.23697 -0.23512 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50.02454 50.02655 50.03247 50.04519 50.05685 50.06745 50.06963 50.09624 66.94912 66.95577 66.96924 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 1.175163 -0.466937 -0.495389 -0.398505 -1.153512 0.267396 0.313844 -0.904956 0.477898 -0.636457 0.247823 0.351946 0.347623 -0.604078 0.331122 -0.691669 0.374987 -0.879181 0.449190 0.372320 -0.654249 0.296658 0.342309 -0.687234 0.347139 0.347551 -0.732781 0.391165 0.399199 -0.778655 0.307214 0.413111 -0.652228 0.331836 0.350746 -0.588918 0.280944 0.300261 -0.862496 0.440635 0.406957 -0.617396 0.252564 0.371718 -0.567546 0.290790 0.506615 0.285463 -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 1.175163 -0.466937 -0.495389 -0.398505 -0.646897 -0.075111 -0.041010 -0.005560 -0.002838 -0.057672 -0.015282 0.007457 0.057582 -0.058330 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2136.5657673619 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) -0.0620158466 0.000000 1.443733 0.000000 1.430779 2.299966 0.000000 1.403535 2.318277 2.319041 0.000000 1.442622 2.356907 2.375384 2.340294 0.000000 3.016489 3.057994 2.008289 4.180020 3.646012 0.000000 4.436197 5.781965 4.339320 4.697547 3.663348 5.563825 0.000000 3.714275 4.443482 3.631288 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5.278332 7.750829 6.941325 7.911564 0.000000 4.148728 2.933770 4.902271 5.083306 4.223772 4.664209 7.761029 5.448661 5.845204 2.135410 2.109860 6.238131 2.539066 4.787185 3.948450 8.122305 7.850505 3.048657 2.247049 3.217569 6.341007 5.618256 6.586341 6.639400 6.975201 6.026249 3.873648 4.331515 3.403515 7.339318 8.272105 6.958297 5.835510 4.900085 5.972480 7.432125 6.709943 7.166699 6.302925 6.114089 5.475239 7.465734 6.700904 7.703188 0.971012 0.000000 2.055157 2.928505 2.432822 3.127247 0.983753 3.331092 3.255865 1.753670 2.315499 3.470858 2.860970 2.225206 3.216664 3.788466 3.654532 3.676707 3.601503 3.179716 3.725505 2.337295 4.137027 3.817696 3.670293 3.547025 3.525114 3.569728 3.115751 2.419181 2.941164 3.294513 4.238372 3.058270 4.373355 4.042538 4.267624 3.919812 3.559187 3.738027 3.037291 3.482730 2.185547 3.690268 3.202175 3.551584 4.702893 4.523919 0.000000 3.387895 2.096391 4.372873 3.987976 3.758513 4.679588 7.419577 5.681001 6.110951 3.014391 2.466464 6.379064 3.495240 5.091626 4.452320 7.656714 7.223817 3.005625 2.207541 2.919694 6.708181 6.145951 6.834072 6.907745 7.035270 6.341072 4.654541 4.916328 4.001560 7.255753 8.169618 6.713545 5.671076 4.756010 6.020638 6.517703 5.721743 6.311204 5.771117 5.666142 4.926929 7.147975 6.287848 7.328390 0.967861 1.516459 4.350022 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:.4199,1.1168,1.5285;-.5765,2.1558,1.6383;1.5612,1.719,.9105;.7569,.6688,2.8153;-.1017,.0319,.7334;1.372,3.1267,-.5094;2.4768,-2.3246,-.3704;.4858,-.3179,-1.8968;1.2202,.2543,-2.271;-1.622,2.8584,-.9537;-1.2191,2.4883,-.1525;.7648,-1.2449,-1.9464;-1.8684,2.0858,-1.4997;1.1828,3.4805,-1.3908;.2119,3.4493,-1.4494;3.2296,-2.0635,.1774;2.8783,-2.044,1.0937;-2.8638,-.1111,.5651;-3.2699,.711,.9049;-1.9078,-.0253,.7685;-2.1438,-2.707,-2.222;-2.29,-1.7724,-2.4475;-1.1851,-2.7895,-2.0985;2.4193,1.2895,-2.6713;3.0762,1.0736,-1.9724;2.0463,2.1517,-2.3986;-2.1998,.2713,-2.141;-1.2386,.0804,-2.1242;-2.5281,.0751,-1.2399;.6824,-3.0638,-1.2694;.9738,-3.9638,-1.4424;.3183,-3.0369,-.3365;-2.9531,-2.9101,.5016;-3.193,-1.9769,.6488;-2.825,-2.9604,-.4662;1.9793,-1.9705,2.6894;1.6859,-1.062,2.8633;1.1625,-2.4416,2.4581;-.312,-2.6589,1.1394;-1.2763,-2.8643,1.0645;-.2599,-1.6761,1.1004;3.8595,.5941,-.407;3.2394,1.0044,.2125;3.7516,-.3657,-.2397;-3.4329,2.5338,1.3631;-3.1746,2.9212,.511;.2209,.0165,-.1959;-2.6152,2.5808,1.8787; 0.2200095 0.2159608 0.1769132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 8.06D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39155473896 -1471.39155474 1 1.466801334132e+03 -7.778257595618e+03 2.703560955232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT210.700S Tue Nov 5 22:04:51 2024 -24.55843 -24.55628 -24.55057 -19.06935 -19.04771 -19.04327 -19.04175 -19.04108 -19.04057 -19.03969 -19.03181 -19.03058 -19.02903 -19.02794 -19.02605 -19.02540 -19.01551 -19.01453 -6.76720 -1.10869 -1.06688 -1.06474 -0.96050 -0.94572 -0.93754 -0.93563 -0.93182 -0.93120 -0.92724 -0.92397 -0.91948 -0.91453 -0.91420 -0.91215 -0.90667 -0.90310 -0.89457 -0.49195 -0.48556 -0.46161 -0.45831 -0.45778 -0.45589 -0.45347 -0.44900 -0.44843 -0.44615 -0.43887 -0.43596 -0.43351 -0.43302 -0.42583 -0.42022 -0.41194 -0.40605 -0.36572 -0.34989 -0.34411 -0.33988 -0.33192 -0.33135 -0.32943 -0.32406 -0.32077 -0.31725 -0.31415 -0.31272 -0.30585 -0.30248 -0.29750 -0.29291 -0.28984 -0.28367 -0.28034 -0.27922 -0.26782 -0.26472 -0.24754 -0.24711 -0.24365 -0.24180 -0.23697 -0.23512 -0.23327 -0.22981 -0.22702 -0.22630 -0.22163 -0.21938 -0.21660 -0.20676 0.07180 0.09213 0.11070 0.11282 0.12515 0.14073 0.14617 0.15585 0.15744 0.16914 0.17834 0.18790 0.18822 0.19154 0.19275 0.20208 0.20541 0.21424 0.21915 0.22393 0.22440 0.23313 0.23630 0.23789 0.23868 0.24239 0.24545 0.25050 0.25359 0.25603 0.26229 0.26428 0.26856 0.27113 0.27900 0.28169 0.28426 0.28608 0.28836 0.29318 0.29720 0.30002 0.30189 0.30614 0.30942 0.31062 0.31546 0.31625 0.32047 0.32429 0.32510 0.32619 0.33185 0.33542 0.33766 0.33831 0.34014 0.34038 0.34600 0.34984 0.35255 0.35392 0.35875 0.35989 0.36269 0.36788 0.37551 0.37790 0.38142 0.38332 0.38634 0.38816 0.39496 0.40045 0.40384 0.40654 0.41675 0.41739 0.42514 0.44113 0.44592 0.45013 0.45553 0.46440 0.46789 0.47373 0.48408 0.49070 0.50367 0.50974 0.52016 0.52305 0.52724 0.53150 0.54082 0.55464 0.57086 0.57567 0.58174 0.58885 0.59631 0.59820 0.60792 0.60970 0.61250 0.62137 0.62550 0.62724 0.63207 0.63945 0.64146 0.64595 0.64942 0.65591 0.65686 0.66753 0.67529 0.68549 0.69037 0.69253 0.69926 0.70549 0.71050 0.71206 0.71444 0.72589 0.73631 0.74327 0.75083 0.75438 0.76346 0.76752 0.77143 0.78211 0.78355 0.78715 0.80180 0.80699 0.82218 0.84014 0.86261 0.92243 1.02636 1.03293 1.03834 1.04494 1.06063 1.06158 1.06631 1.06854 1.07541 1.08500 1.09595 1.09837 1.10046 1.10371 1.10521 1.10934 1.11577 1.12138 1.12776 1.12992 1.14072 1.14410 1.14597 1.14879 1.15146 1.15906 1.16409 1.17441 1.17733 1.18119 1.18436 1.18702 1.19586 1.20347 1.21340 1.21629 1.22892 1.23220 1.24787 1.25597 1.26095 1.26852 1.27874 1.29812 1.30585 1.32018 1.33051 1.34785 1.34942 1.36645 1.37243 1.38212 1.38347 1.39358 1.39478 1.39971 1.40755 1.41284 1.42661 1.43330 1.43823 1.44721 1.45416 1.45585 1.46027 1.46808 1.47690 1.48369 1.48917 1.49602 1.49923 1.50696 1.50899 1.51508 1.52040 1.52150 1.53009 1.53931 1.54459 1.55078 1.55924 1.56787 1.57422 1.57705 1.59316 1.59530 1.59750 1.60865 1.61266 1.61832 1.62735 1.63427 1.64321 1.64742 1.65672 1.66094 1.66885 1.67584 1.68580 1.69275 1.69863 1.71268 1.71403 1.71987 1.73641 1.74440 1.74890 1.76042 1.76976 1.77362 1.77884 1.79297 1.79611 1.80646 1.82605 1.83286 1.83871 1.85060 1.85460 1.85959 1.86372 1.87360 1.87798 1.88431 1.89010 1.90805 1.91084 1.92069 1.94584 1.94792 1.97919 2.00385 2.11589 2.12370 2.15216 2.17728 2.21192 2.23587 2.25237 2.26304 2.26918 2.27179 2.29507 2.30110 2.30825 2.31334 2.32005 2.34012 2.35127 2.35544 2.37631 2.38308 2.38578 2.39523 2.40907 2.41555 2.43271 2.44619 2.45882 2.46120 2.49173 2.49865 2.52770 2.53710 2.55554 2.57210 2.63144 2.65627 2.67517 2.68791 2.72006 2.72274 2.74641 2.75284 2.76684 2.77618 2.78564 2.80064 2.80892 2.81704 2.82688 2.83867 2.84540 2.85019 2.85643 2.87925 2.88475 2.90078 2.90498 2.91389 2.92839 2.94757 2.97841 2.98694 3.01561 3.02441 3.14339 3.16212 3.16974 3.17801 3.18048 3.18873 3.19143 3.19822 3.20084 3.20482 3.21445 3.21985 3.22294 3.22850 3.23309 3.23529 3.23977 3.24456 3.24719 3.25132 3.25490 3.26181 3.26778 3.27066 3.27372 3.27654 3.27914 3.28975 3.29745 3.30848 3.32451 3.37465 3.41258 3.42068 3.42976 3.43030 3.43430 3.43995 3.44598 3.44674 3.45269 3.45873 3.46499 3.47434 3.51854 3.66425 3.76854 3.77394 3.79054 3.79304 3.79519 3.80348 3.81537 3.81891 3.83843 3.83999 3.87588 3.88331 3.88884 3.90177 3.90920 3.91330 3.92261 3.94014 3.94881 3.96857 3.97176 3.97649 3.99391 4.00123 4.00828 4.01004 4.01498 4.01877 4.02978 4.03562 4.03952 4.04500 4.05138 4.05647 4.06574 4.07737 4.08914 4.12278 4.18635 4.31955 4.32166 4.49435 4.75288 4.76612 5.10226 5.11479 5.12227 5.12598 5.13084 5.13479 5.13997 5.15222 5.15554 5.18375 5.19674 5.20351 5.22694 5.24325 5.32514 5.43922 5.46597 5.47202 5.48076 5.48881 5.49459 5.51465 5.52829 5.53637 5.54815 5.55867 5.57581 5.58942 5.61539 5.63105 5.69091 5.72956 5.74198 5.74412 5.76003 5.77275 5.78185 5.79088 5.79366 5.80067 5.81887 5.82723 5.85084 5.85598 5.88890 6.46185 6.48985 6.51677 6.54710 6.56339 6.57053 6.65130 6.76319 6.77790 14.69960 49.98309 49.99772 49.99977 50.00103 50.01380 50.01572 50.01676 50.02454 50.02655 50.03247 50.04519 50.05685 50.06745 50.06963 50.09624 66.94912 66.95577 66.96924 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 1.175163 -0.466937 -0.495389 -0.398505 -1.153511 0.267396 0.313844 -0.904956 0.477898 -0.636457 0.247823 0.351947 0.347623 -0.604078 0.331122 -0.691669 0.374987 -0.879182 0.449190 0.372320 -0.654249 0.296658 0.342309 -0.687233 0.347139 0.347551 -0.732781 0.391164 0.399198 -0.778655 0.307214 0.413111 -0.652228 0.331836 0.350746 -0.588917 0.280944 0.300261 -0.862496 0.440635 0.406957 -0.617396 0.252564 0.371718 -0.567545 0.290790 0.506615 0.285462 -1.00000 -1.4867 -2.3353 -0.1995 2.7755 -183.9497 -156.4162 -158.0691 -9.0153 -0.7623 10.3585 -17.8047 9.7288 8.0759 -9.0153 -0.7623 10.3585 -37.5193 -51.4042 25.3120 41.9317 24.7327 9.0864 -11.6654 -2.4566 -5.4958 45.6860 -4326.0723 -3559.1186 -2366.0289 33.1574 118.5588 -188.5602 188.8892 -44.0657 65.9601 -1487.6144 -1120.4420 -1031.0714 36.2813 -15.6242 -40.4649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3915547 RMSD=2.594e-09 Dipole=-0.4700765,-0.8897691,0.4239638 Quadrupole=-11.2269978,12.3334133,-1.1064155,-6.2473436,4.6045034,6.0358881 PG=C01 [X(B1F3H29O15)] 0 0.5109140011 1.6668488291 0.7984376568 0 -0.5733488073 2.6133928521 0.6853247948 0 1.443308603 1.9995771786 -0.2345487573 0 1.1192294894 1.8164200855 2.0544200379 0 -0.0007672545 0.3275821148 0.6381064733 0 0.8363316961 2.6697400127 -2.0277824793 0 2.6214744649 -2.1658705362 0.0665639194 0 0.1609105604 -1.0722156013 -1.6856851146 0 0.7419200426 -0.6808606724 -2.4040622429 0 -2.1319227186 2.1159338755 -1.6871642017 0 -1.5531678731 2.1344538201 -0.9086905948 0 0.5408327565 -1.9215758497 -1.4138049207 0 -2.3706624378 1.1758244342 -1.8094565526 0 0.4545002339 2.6115715321 -2.9159242153 0 -0.5002869355 2.5185568312 -2.7518360532 0 3.4191499046 -1.6675902297 0.2909832718 0 3.2324229119 -1.2787495818 1.1726412032 0 -2.7103309749 0.0130206961 1.1254001324 0 -3.1509552542 0.8842022626 1.1809663769 0 -1.7518842949 0.2159205913 1.0713098686 0 -2.1655334169 -3.4826747004 -0.4585085803 0 -2.4643099737 -2.7367024779 -1.0061980973 0 -1.197241021 -3.4658584308 -0.5162831804 0 1.7144665303 0.138260624 -3.4301682771 0 2.5042967218 0.2639500607 -2.8584446923 0 1.2895166739 1.0189465328 -3.457433225 0 -2.5786158025 -0.7520573447 -1.5778375736 0 -1.6128533429 -0.8781972205 -1.6873625304 0 -2.718620073 -0.5641507711 -0.6274490973 0 0.8050951488 -3.2882195928 -0.0589021121 0 1.1723672529 -4.1645571891 0.0895241838 0 0.607856672 -2.8862661607 0.8372932915 0 -2.4585834017 -2.5537937018 2.2183668103 0 -2.784093557 -1.6561112613 2.0227563303 0 -2.4948251173 -3.0014210715 1.3501441928 0 2.6216130677 -0.5776529979 2.7522474916 0 2.2515102873 0.3066588741 2.6015756449 0 1.8425549102 -1.1356596881 2.9079835891 0 0.200658135 -1.9485519713 2.1309062785 0 -0.7286300321 -2.2060894219 2.3493756669 0 0.1219104002 -1.072247704 1.688166714 0 3.600877762 0.5207151717 -1.4351652938 0 3.0511079777 1.1276275311 -0.9192730026 0 3.6444234264 -0.2831348605 -0.8757982452 0 -3.4587407515 2.7221323398 0.8866652573 0 -3.4025949949 2.7251291605 -0.0827172561 0 0.1551441137 -0.0641559972 -0.2507145968 0 -2.5764110309 3.015511203 1.1553243894 Gaussian 16 5-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 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:.5109,1.6668,.7984;-.5733,2.6134,.6853;1.4433,1.9996,-.2345;1.1192,1.8164,2.0544;-.0008,.3276,.6381;.8363,2.6697,-2.0278;2.6215,-2.1659,.0666;.1609,-1.0722,-1.6857;.7419,-.6809,-2.4041;-2.1319,2.1159,-1.6872;-1.5532,2.1345,-.9087;.5408,-1.9216,-1.4138;-2.3707,1.1758,-1.8095;.4545,2.6116,-2.9159;-.5003,2.5186,-2.7518;3.4192,-1.6676,.291;3.2324,-1.2788,1.1726;-2.7103,.013,1.1254;-3.151,.8842,1.181;-1.7519,.2159,1.0713;-2.1655,-3.4827,-.4585;-2.4643,-2.7367,-1.0062;-1.1972,-3.4659,-.5163;1.7145,.1383,-3.4302;2.5043,.264,-2.8584;1.2895,1.0189,-3.4574;-2.5786,-.7521,-1.5778;-1.6129,-.8782,-1.6874;-2.7186,-.5642,-.6274;.8051,-3.2882,-.0589;1.1724,-4.1646,.0895;.6079,-2.8863,.8373;-2.4586,-2.5538,2.2184;-2.7841,-1.6561,2.0228;-2.4948,-3.0014,1.3501;2.6216,-.5777,2.7522;2.2515,.3067,2.6016;1.8426,-1.1357,2.908;.2007,-1.9486,2.1309;-.7286,-2.2061,2.3494;.1219,-1.0722,1.6882;3.6009,.5207,-1.4352;3.0511,1.1276,-.9193;3.6444,-.2831,-.8758;-3.4587,2.7221,.8867;-3.4026,2.7251,-.0827;.1551,-.0642,-.2507;-2.5764,3.0155,1.1553; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2136.5657673619 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) -0.0620158466 0.000000 1.443733 0.000000 1.430779 2.299966 0.000000 1.403535 2.318277 2.319041 0.000000 1.442622 2.356907 2.375384 2.340294 0.000000 3.016489 3.057994 2.008289 4.180020 3.646012 0.000000 4.436197 5.781965 4.339320 4.697547 3.663348 5.563825 0.000000 3.714275 4.443482 3.631288 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5.278332 7.750829 6.941325 7.911564 0.000000 4.148728 2.933770 4.902271 5.083306 4.223772 4.664209 7.761029 5.448661 5.845204 2.135410 2.109860 6.238131 2.539066 4.787185 3.948450 8.122305 7.850505 3.048657 2.247049 3.217569 6.341007 5.618256 6.586341 6.639400 6.975201 6.026249 3.873648 4.331515 3.403515 7.339318 8.272105 6.958297 5.835510 4.900085 5.972480 7.432125 6.709943 7.166699 6.302925 6.114089 5.475239 7.465734 6.700904 7.703188 0.971012 0.000000 2.055157 2.928505 2.432822 3.127247 0.983753 3.331092 3.255865 1.753670 2.315499 3.470858 2.860970 2.225206 3.216664 3.788466 3.654532 3.676707 3.601503 3.179716 3.725505 2.337295 4.137027 3.817696 3.670293 3.547025 3.525114 3.569728 3.115751 2.419181 2.941164 3.294513 4.238372 3.058270 4.373355 4.042538 4.267624 3.919812 3.559187 3.738027 3.037291 3.482730 2.185547 3.690268 3.202175 3.551584 4.702893 4.523919 0.000000 3.387895 2.096391 4.372873 3.987976 3.758513 4.679588 7.419577 5.681001 6.110951 3.014391 2.466464 6.379064 3.495240 5.091626 4.452320 7.656714 7.223817 3.005625 2.207541 2.919694 6.708181 6.145951 6.834072 6.907745 7.035270 6.341072 4.654541 4.916328 4.001560 7.255753 8.169618 6.713545 5.671076 4.756010 6.020638 6.517703 5.721743 6.311204 5.771117 5.666142 4.926929 7.147975 6.287848 7.328390 0.967861 1.516459 4.350022 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:.4199,1.1168,1.5285;-.5765,2.1558,1.6383;1.5612,1.719,.9105;.7569,.6688,2.8153;-.1017,.0319,.7334;1.372,3.1267,-.5094;2.4768,-2.3246,-.3704;.4858,-.3179,-1.8968;1.2202,.2543,-2.271;-1.622,2.8584,-.9537;-1.2191,2.4883,-.1525;.7648,-1.2449,-1.9464;-1.8684,2.0858,-1.4997;1.1828,3.4805,-1.3908;.2119,3.4493,-1.4494;3.2296,-2.0635,.1774;2.8783,-2.044,1.0937;-2.8638,-.1111,.5651;-3.2699,.711,.9049;-1.9078,-.0253,.7685;-2.1438,-2.707,-2.222;-2.29,-1.7724,-2.4475;-1.1851,-2.7895,-2.0985;2.4193,1.2895,-2.6713;3.0762,1.0736,-1.9724;2.0463,2.1517,-2.3986;-2.1998,.2713,-2.141;-1.2386,.0804,-2.1242;-2.5281,.0751,-1.2399;.6824,-3.0638,-1.2694;.9738,-3.9638,-1.4424;.3183,-3.0369,-.3365;-2.9531,-2.9101,.5016;-3.193,-1.9769,.6488;-2.825,-2.9604,-.4662;1.9793,-1.9705,2.6894;1.6859,-1.062,2.8633;1.1625,-2.4416,2.4581;-.312,-2.6589,1.1394;-1.2763,-2.8643,1.0645;-.2599,-1.6761,1.1004;3.8595,.5941,-.407;3.2394,1.0044,.2125;3.7516,-.3657,-.2397;-3.4329,2.5338,1.3631;-3.1746,2.9212,.511;.2209,.0165,-.1959;-2.6152,2.5808,1.8787; 0.2200095 0.2159608 0.1769132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 8.06D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39155473896 -1471.39155474 1 1.466801334132e+03 -7.778257595618e+03 2.703560955232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33863.500S Tue Nov 5 23:26:23 2024 -24.55843 -24.55628 -24.55057 -19.06935 -19.04771 -19.04327 -19.04175 -19.04108 -19.04057 -19.03969 -19.03181 -19.03058 -19.02903 -19.02794 -19.02605 -19.02540 -19.01551 -19.01453 -6.76720 -1.10869 -1.06688 -1.06474 -0.96050 -0.94572 -0.93754 -0.93563 -0.93182 -0.93120 -0.92724 -0.92397 -0.91948 -0.91453 -0.91420 -0.91215 -0.90667 -0.90310 -0.89457 -0.49195 -0.48556 -0.46161 -0.45831 -0.45778 -0.45589 -0.45347 -0.44900 -0.44843 -0.44615 -0.43887 -0.43596 -0.43351 -0.43302 -0.42583 -0.42022 -0.41194 -0.40605 -0.36572 -0.34989 -0.34411 -0.33988 -0.33192 -0.33135 -0.32943 -0.32406 -0.32077 -0.31725 -0.31415 -0.31272 -0.30585 -0.30248 -0.29750 -0.29291 -0.28984 -0.28367 -0.28034 -0.27922 -0.26782 -0.26472 -0.24754 -0.24711 -0.24365 -0.24180 -0.23697 -0.23512 -0.23327 -0.22981 -0.22702 -0.22630 -0.22163 -0.21938 -0.21660 -0.20676 0.07180 0.09213 0.11070 0.11282 0.12515 0.14073 0.14617 0.15585 0.15744 0.16914 0.17834 0.18790 0.18822 0.19154 0.19275 0.20208 0.20541 0.21424 0.21915 0.22393 0.22440 0.23313 0.23630 0.23789 0.23868 0.24239 0.24545 0.25050 0.25359 0.25603 0.26229 0.26428 0.26856 0.27113 0.27900 0.28169 0.28426 0.28608 0.28836 0.29318 0.29720 0.30002 0.30189 0.30614 0.30942 0.31062 0.31546 0.31625 0.32047 0.32429 0.32510 0.32619 0.33185 0.33542 0.33766 0.33831 0.34014 0.34038 0.34600 0.34984 0.35255 0.35392 0.35875 0.35989 0.36269 0.36788 0.37551 0.37790 0.38142 0.38332 0.38634 0.38816 0.39496 0.40045 0.40384 0.40654 0.41675 0.41739 0.42514 0.44113 0.44592 0.45013 0.45553 0.46440 0.46789 0.47373 0.48408 0.49070 0.50367 0.50974 0.52016 0.52305 0.52724 0.53150 0.54082 0.55464 0.57086 0.57567 0.58174 0.58885 0.59631 0.59820 0.60792 0.60970 0.61250 0.62137 0.62550 0.62724 0.63207 0.63945 0.64146 0.64595 0.64942 0.65591 0.65686 0.66753 0.67529 0.68549 0.69037 0.69253 0.69926 0.70549 0.71050 0.71206 0.71444 0.72589 0.73631 0.74327 0.75083 0.75438 0.76346 0.76752 0.77143 0.78211 0.78355 0.78715 0.80180 0.80699 0.82218 0.84014 0.86261 0.92243 1.02636 1.03293 1.03834 1.04494 1.06063 1.06158 1.06631 1.06854 1.07541 1.08500 1.09595 1.09837 1.10046 1.10371 1.10521 1.10934 1.11577 1.12138 1.12776 1.12992 1.14072 1.14410 1.14597 1.14879 1.15146 1.15906 1.16409 1.17441 1.17733 1.18119 1.18436 1.18702 1.19586 1.20347 1.21340 1.21629 1.22892 1.23220 1.24787 1.25597 1.26095 1.26852 1.27874 1.29812 1.30585 1.32018 1.33051 1.34785 1.34942 1.36645 1.37243 1.38212 1.38347 1.39358 1.39478 1.39971 1.40755 1.41284 1.42661 1.43330 1.43823 1.44721 1.45416 1.45585 1.46027 1.46808 1.47690 1.48369 1.48917 1.49602 1.49923 1.50696 1.50899 1.51508 1.52040 1.52150 1.53009 1.53931 1.54459 1.55078 1.55924 1.56787 1.57422 1.57705 1.59316 1.59530 1.59750 1.60865 1.61266 1.61832 1.62735 1.63427 1.64321 1.64742 1.65672 1.66094 1.66885 1.67584 1.68580 1.69275 1.69863 1.71268 1.71403 1.71987 1.73641 1.74440 1.74890 1.76042 1.76976 1.77362 1.77884 1.79297 1.79611 1.80646 1.82605 1.83286 1.83871 1.85060 1.85460 1.85959 1.86372 1.87360 1.87798 1.88431 1.89010 1.90805 1.91084 1.92069 1.94584 1.94792 1.97919 2.00385 2.11589 2.12370 2.15216 2.17728 2.21192 2.23587 2.25237 2.26304 2.26918 2.27179 2.29507 2.30110 2.30825 2.31334 2.32005 2.34012 2.35127 2.35544 2.37631 2.38308 2.38578 2.39523 2.40907 2.41555 2.43271 2.44619 2.45882 2.46120 2.49173 2.49865 2.52770 2.53710 2.55554 2.57210 2.63144 2.65627 2.67517 2.68791 2.72006 2.72274 2.74641 2.75284 2.76684 2.77618 2.78564 2.80064 2.80892 2.81704 2.82688 2.83867 2.84540 2.85019 2.85643 2.87925 2.88475 2.90078 2.90498 2.91389 2.92839 2.94757 2.97841 2.98694 3.01561 3.02441 3.14339 3.16212 3.16974 3.17801 3.18048 3.18873 3.19143 3.19822 3.20084 3.20482 3.21445 3.21985 3.22294 3.22850 3.23309 3.23529 3.23977 3.24456 3.24719 3.25132 3.25490 3.26181 3.26778 3.27066 3.27372 3.27654 3.27914 3.28975 3.29745 3.30848 3.32451 3.37465 3.41258 3.42068 3.42976 3.43030 3.43430 3.43995 3.44598 3.44674 3.45269 3.45873 3.46499 3.47434 3.51854 3.66425 3.76854 3.77394 3.79054 3.79304 3.79519 3.80348 3.81537 3.81891 3.83843 3.83999 3.87588 3.88331 3.88884 3.90177 3.90920 3.91330 3.92261 3.94014 3.94881 3.96857 3.97176 3.97649 3.99391 4.00123 4.00828 4.01004 4.01498 4.01877 4.02978 4.03562 4.03952 4.04500 4.05138 4.05647 4.06574 4.07737 4.08914 4.12278 4.18635 4.31955 4.32166 4.49435 4.75288 4.76612 5.10226 5.11479 5.12227 5.12598 5.13084 5.13479 5.13997 5.15222 5.15554 5.18375 5.19674 5.20351 5.22694 5.24325 5.32514 5.43922 5.46597 5.47202 5.48076 5.48881 5.49459 5.51465 5.52829 5.53637 5.54815 5.55867 5.57581 5.58942 5.61539 5.63105 5.69091 5.72956 5.74198 5.74412 5.76003 5.77275 5.78185 5.79088 5.79366 5.80067 5.81887 5.82723 5.85084 5.85598 5.88890 6.46185 6.48985 6.51677 6.54710 6.56339 6.57053 6.65130 6.76319 6.77790 14.69960 49.98309 49.99772 49.99977 50.00103 50.01380 50.01572 50.01676 50.02454 50.02655 50.03247 50.04519 50.05685 50.06745 50.06963 50.09624 66.94912 66.95577 66.96924 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 1.175163 -0.466937 -0.495389 -0.398505 -1.153511 0.267396 0.313844 -0.904956 0.477898 -0.636457 0.247823 0.351947 0.347623 -0.604078 0.331122 -0.691669 0.374987 -0.879182 0.449190 0.372320 -0.654249 0.296658 0.342309 -0.687233 0.347139 0.347551 -0.732781 0.391164 0.399198 -0.778655 0.307214 0.413111 -0.652228 0.331836 0.350746 -0.588917 0.280944 0.300261 -0.862496 0.440635 0.406957 -0.617396 0.252564 0.371718 -0.567545 0.290790 0.506615 0.285462 -1.00000 -1.4867 -2.3353 -0.1995 2.7755 -183.9497 -156.4162 -158.0691 -9.0153 -0.7623 10.3585 -17.8047 9.7288 8.0759 -9.0153 -0.7623 10.3585 -37.5193 -51.4042 25.3120 41.9317 24.7327 9.0864 -11.6654 -2.4566 -5.4958 45.6860 -4326.0723 -3559.1186 -2366.0289 33.1574 118.5588 -188.5602 188.8892 -44.0657 65.9601 -1487.6144 -1120.4420 -1031.0714 36.2813 -15.6242 -40.4649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3915547 RMSD=2.594e-09 Dipole=-0.4700765,-0.8897691,0.4239638 Quadrupole=-11.2269978,12.3334133,-1.1064155,-6.2473436,4.6045034,6.0358881 PG=C01 [X(B1F3H29O15)] 0 0.5109140011 1.6668488291 0.7984376568 0 -0.5733488073 2.6133928521 0.6853247948 0 1.443308603 1.9995771786 -0.2345487573 0 1.1192294894 1.8164200855 2.0544200379 0 -0.0007672545 0.3275821148 0.6381064733 0 0.8363316961 2.6697400127 -2.0277824793 0 2.6214744649 -2.1658705362 0.0665639194 0 0.1609105604 -1.0722156013 -1.6856851146 0 0.7419200426 -0.6808606724 -2.4040622429 0 -2.1319227186 2.1159338755 -1.6871642017 0 -1.5531678731 2.1344538201 -0.9086905948 0 0.5408327565 -1.9215758497 -1.4138049207 0 -2.3706624378 1.1758244342 -1.8094565526 0 0.4545002339 2.6115715321 -2.9159242153 0 -0.5002869355 2.5185568312 -2.7518360532 0 3.4191499046 -1.6675902297 0.2909832718 0 3.2324229119 -1.2787495818 1.1726412032 0 -2.7103309749 0.0130206961 1.1254001324 0 -3.1509552542 0.8842022626 1.1809663769 0 -1.7518842949 0.2159205913 1.0713098686 0 -2.1655334169 -3.4826747004 -0.4585085803 0 -2.4643099737 -2.7367024779 -1.0061980973 0 -1.197241021 -3.4658584308 -0.5162831804 0 1.7144665303 0.138260624 -3.4301682771 0 2.5042967218 0.2639500607 -2.8584446923 0 1.2895166739 1.0189465328 -3.457433225 0 -2.5786158025 -0.7520573447 -1.5778375736 0 -1.6128533429 -0.8781972205 -1.6873625304 0 -2.718620073 -0.5641507711 -0.6274490973 0 0.8050951488 -3.2882195928 -0.0589021121 0 1.1723672529 -4.1645571891 0.0895241838 0 0.607856672 -2.8862661607 0.8372932915 0 -2.4585834017 -2.5537937018 2.2183668103 0 -2.784093557 -1.6561112613 2.0227563303 0 -2.4948251173 -3.0014210715 1.3501441928 0 2.6216130677 -0.5776529979 2.7522474916 0 2.2515102873 0.3066588741 2.6015756449 0 1.8425549102 -1.1356596881 2.9079835891 0 0.200658135 -1.9485519713 2.1309062785 0 -0.7286300321 -2.2060894219 2.3493756669 0 0.1219104002 -1.072247704 1.688166714 0 3.600877762 0.5207151717 -1.4351652938 0 3.0511079777 1.1276275311 -0.9192730026 0 3.6444234264 -0.2831348605 -0.8757982452 0 -3.4587407515 2.7221323398 0.8866652573 0 -3.4025949949 2.7251291605 -0.0827172561 0 0.1551441137 -0.0641559972 -0.2507145968 0 -2.5764110309 3.015511203 1.1553243894 Gaussian 16 5-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 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:.5109,1.6668,.7984;-.5733,2.6134,.6853;1.4433,1.9996,-.2345;1.1192,1.8164,2.0544;-.0008,.3276,.6381;.8363,2.6697,-2.0278;2.6215,-2.1659,.0666;.1609,-1.0722,-1.6857;.7419,-.6809,-2.4041;-2.1319,2.1159,-1.6872;-1.5532,2.1345,-.9087;.5408,-1.9216,-1.4138;-2.3707,1.1758,-1.8095;.4545,2.6116,-2.9159;-.5003,2.5186,-2.7518;3.4192,-1.6676,.291;3.2324,-1.2788,1.1726;-2.7103,.013,1.1254;-3.151,.8842,1.181;-1.7519,.2159,1.0713;-2.1655,-3.4827,-.4585;-2.4643,-2.7367,-1.0062;-1.1972,-3.4659,-.5163;1.7145,.1383,-3.4302;2.5043,.264,-2.8584;1.2895,1.0189,-3.4574;-2.5786,-.7521,-1.5778;-1.6129,-.8782,-1.6874;-2.7186,-.5642,-.6274;.8051,-3.2882,-.0589;1.1724,-4.1646,.0895;.6079,-2.8863,.8373;-2.4586,-2.5538,2.2184;-2.7841,-1.6561,2.0228;-2.4948,-3.0014,1.3501;2.6216,-.5777,2.7522;2.2515,.3067,2.6016;1.8426,-1.1357,2.908;.2007,-1.9486,2.1309;-.7286,-2.2061,2.3494;.1219,-1.0722,1.6882;3.6009,.5207,-1.4352;3.0511,1.1276,-.9193;3.6444,-.2831,-.8758;-3.4587,2.7221,.8867;-3.4026,2.7251,-.0827;.1551,-.0642,-.2507;-2.5764,3.0155,1.1553; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2136.5657673619 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) -0.0620158466 0.000000 1.443733 0.000000 1.430779 2.299966 0.000000 1.403535 2.318277 2.319041 0.000000 1.442622 2.356907 2.375384 2.340294 0.000000 3.016489 3.057994 2.008289 4.180020 3.646012 0.000000 4.436197 5.781965 4.339320 4.697547 3.663348 5.563825 0.000000 3.714275 4.443482 3.631288 4.821927 2.717642 3.817782 3.212605 0.000000 3.977576 4.703866 3.519017 5.124143 3.289883 3.372985 3.441217 1.003392 0.000000 3.655746 2.881896 3.860817 4.965798 3.625867 3.038627 6.633566 3.927007 4.073693 0.000000 2.719076 1.931402 3.074334 4.002859 2.840302 2.692324 6.072195 3.718133 3.928048 0.970217 0.000000 4.215650 5.119930 4.192917 5.131836 3.092310 4.641602 2.565198 0.969367 1.600131 4.849725 4.592533 0.000000 3.917359 3.394241 4.207764 5.245879 3.510909 3.544610 6.293474 3.387900 3.672738 0.977629 1.548757 4.269336 0.000000 3.833036 3.745060 2.922679 5.077249 4.249119 0.968491 6.034481 3.894865 3.344357 2.906044 2.878777 4.776321 3.356663 0.000000 3.788453 3.439245 3.222365 5.120149 4.067137 1.527632 6.295445 3.803618 3.449681 1.989439 2.157146 4.752792 2.487833 0.973240 0.000000 4.453519 5.867058 4.198601 4.531851 3.974549 5.555183 0.966920 3.857177 3.924852 7.003037 6.373280 3.354925 6.783714 6.114297 6.491884 0.000000 4.027802 5.465359 3.991057 3.850090 3.649596 5.619122 1.543907 4.200818 4.399191 6.962655 6.235686 3.787821 6.805322 6.290296 6.614694 0.981522 0.000000 3.635722 3.394451 4.800895 4.333689 2.770946 5.438707 5.856351 4.162207 4.985641 3.559118 3.158644 4.556346 3.175039 5.753340 5.118102 6.410245 6.081712 0.000000 3.764060 3.143217 4.935079 4.457177 3.244720 5.420579 6.623125 4.797261 5.518725 3.283560 2.912511 5.313617 3.104276 5.724301 5.016382 7.104224 6.739877 0.977852 0.000000 2.701834 2.699223 3.885351 3.430947 1.807358 4.724877 5.080227 3.594315 4.370525 3.371003 2.764174 4.000155 3.098890 5.148331 4.635199 5.558428 5.204577 0.981180 1.554357 0.000000 5.938087 6.403550 6.567266 6.721970 4.517392 7.023249 4.992506 3.567719 4.482034 5.731941 5.668314 3.267115 4.854766 7.074129 6.636805 5.919878 6.054409 3.876269 4.767447 4.023811 0.000000 5.612480 5.921191 6.188479 6.552867 4.261763 6.416190 5.228945 3.181824 4.057144 4.911443 4.956597 3.140296 3.995230 6.385181 5.875576 6.118887 6.271023 3.487867 4.285571 3.679888 0.972474 0.000000 5.566953 6.228194 6.076419 6.314825 4.141782 6.638194 4.075815 2.990251 3.883332 5.779360 5.625315 2.492239 4.959278 6.739561 6.426248 5.019613 5.220903 4.133662 5.061688 4.047663 0.970160 1.541800 0.000000 4.654700 5.319555 3.708101 5.766388 4.419132 3.024268 4.284719 2.630971 1.633922 4.663042 4.584765 3.112244 4.515697 2.822982 3.321307 4.473702 5.049551 6.351986 6.744725 5.681982 6.082461 5.621674 5.473430 0.000000 4.394825 5.248818 3.320079 5.335243 4.301775 3.043014 3.804397 2.941456 2.050635 5.127989 4.874766 3.273942 5.069232 3.117097 3.757944 3.806140 4.377184 6.567064 6.977351 5.793130 6.450132 6.092765 5.753136 0.983106 0.000000 4.374750 4.814039 3.372280 5.571848 4.349283 2.230336 4.933125 2.964085 2.073354 4.005431 3.977600 3.658362 4.017132 1.878015 2.439282 5.079709 5.521945 6.165471 6.422671 5.514026 6.418373 5.848476 5.911667 0.978230 1.550644 0.000000 4.587263 4.524296 5.054878 5.784845 3.566698 4.855205 5.634169 2.760278 3.422525 2.904627 3.135482 3.335512 1.952849 4.722739 4.049030 6.348534 6.450636 2.812506 3.258208 2.939124 2.979900 2.068491 3.224874 4.759659 5.339309 4.650998 0.000000 4.143290 4.347576 4.442114 5.359681 3.075798 4.324610 4.760661 1.784344 2.469323 3.038792 3.112227 2.408700 2.192758 4.238136 3.729457 5.464252 5.640635 3.148072 3.701232 2.970976 2.932378 2.154763 2.870566 3.891223 4.430221 3.893078 0.980104 0.000000 4.176171 4.052450 4.903950 5.252488 3.127865 5.005663 5.618164 3.109613 3.891698 2.941099 2.952938 3.617318 2.132072 5.038951 4.351679 6.303437 6.258266 1.845447 2.356906 2.104488 2.975269 2.219934 3.278240 5.291585 5.739508 5.155596 0.978851 1.563573 0.000000 5.037289 6.105982 5.329068 5.533729 3.769517 6.274930 2.138841 2.823486 3.507433 6.362561 5.974021 1.942501 5.751310 6.564528 6.532577 3.095503 3.383281 4.965781 5.881897 4.482691 3.003686 3.448268 2.061578 4.892153 4.831422 5.507845 4.493193 3.782402 4.490030 0.000000 5.911461 7.024465 6.178591 6.295691 4.675094 7.162648 2.468843 3.706344 4.305740 7.315704 6.935598 2.773049 6.684225 7.447414 7.452188 3.365035 3.707406 5.796597 6.735899 5.357587 3.450635 4.057684 2.543664 5.585369 5.484180 6.281985 5.338082 4.659929 5.349463 0.961710 0.000000 4.554313 5.627130 5.071320 4.884481 3.277029 6.255403 2.273247 3.139420 3.922776 6.237089 5.738128 2.450013 5.690118 6.658557 6.581941 3.112394 3.095952 4.415794 5.335092 3.904703 3.118733 3.585950 2.329479 5.346361 5.213332 5.844658 4.532252 3.916348 4.313135 1.001816 1.584884 0.000000 5.352377 5.710004 6.478792 5.650344 4.103707 7.494768 5.530617 4.929345 5.926040 6.096412 5.707708 4.752775 5.490095 7.843978 7.366585 6.248833 5.925102 2.801159 3.657239 3.080013 2.848572 3.229753 3.146610 7.521134 7.638316 7.682931 4.203788 4.333313 3.482092 4.046842 4.506699 3.379491 0.000000 4.837158 4.990469 6.027472 5.224501 3.687709 6.944590 5.771196 4.771428 5.742875 5.330775 4.947418 4.789108 4.782953 7.286438 6.740946 6.440450 6.087986 1.896494 2.701183 2.339917 3.142551 3.231796 3.498572 7.293230 7.448478 7.333670 3.718039 3.967611 2.867098 4.458627 5.067866 3.797885 0.974707 0.000000 5.579569 5.971615 6.559736 6.063744 4.220140 7.393853 5.340622 4.471132 5.473170 5.961901 5.689136 4.245079 5.239072 7.642221 7.160627 6.154350 5.983350 3.030480 3.944261 3.313759 1.900332 2.371362 2.320124 7.101206 7.305210 7.321024 3.693201 3.809515 3.146625 3.599603 4.048500 3.146889 0.977494 1.531647 0.000000 3.648316 4.966158 4.117216 2.911306 3.487968 6.048262 3.120149 5.098519 5.489210 7.039878 6.179546 4.846831 6.986175 6.855341 7.044694 2.807463 1.832971 5.605814 6.158611 4.752135 6.454834 6.682366 5.797299 6.289492 5.674674 6.548568 6.769227 6.142570 6.319859 4.306910 4.696413 3.612750 5.477094 5.560296 5.832537 0.000000 2.851508 4.119814 3.400406 1.964896 2.988043 5.386821 3.560416 4.965129 5.320758 6.393845 5.489843 4.900482 6.448033 6.243771 6.412792 3.255746 2.348949 5.185093 5.615899 4.286854 6.575214 6.672109 5.987221 6.057946 5.466036 6.176113 6.474449 5.893401 5.990585 4.700363 5.240871 4.001132 5.523950 5.435513 5.919221 0.970405 0.000000 3.752000 4.983192 4.456974 3.156984 3.269749 6.313108 3.121172 4.892213 5.443902 6.890915 6.065606 4.581485 6.734122 7.063026 7.132725 3.101176 2.227919 5.022533 5.656640 4.256775 5.736421 6.035995 5.137683 6.466177 5.970637 6.742901 6.310031 5.755288 5.799157 3.809494 4.191311 2.979406 4.581099 4.739238 4.972001 0.970854 1.530168 0.000000 3.865599 4.847694 4.767314 3.876163 2.729434 6.247191 3.188901 3.916110 4.739825 6.044720 5.383864 3.561099 5.647998 6.806589 6.654890 3.717922 3.249385 3.651393 4.490011 3.101630 3.828507 4.191021 3.356181 6.129596 5.924149 6.420374 4.786517 4.360466 4.248209 2.637293 3.165776 1.648804 2.728650 3.000993 2.997291 2.850693 3.084396 1.990092 0.000000 4.352187 5.101038 5.392737 4.436459 3.142884 6.736641 4.054140 4.284702 5.204230 6.078056 5.489551 3.981710 5.606202 7.234158 6.956780 4.661656 4.234927 3.217096 4.096675 2.923463 3.402731 3.814972 3.165220 6.698345 6.608654 6.942104 4.578172 4.340553 3.939227 3.053379 3.543489 2.129608 1.769407 2.152693 2.179555 3.746764 3.906244 2.840573 0.988752 0.000000 2.906130 3.882399 3.857335 3.077855 1.754195 5.321762 3.173866 3.374077 4.157395 5.161117 4.453368 3.243313 4.847692 5.905827 5.744095 3.630199 3.159699 3.084818 3.846635 2.356055 3.956106 4.088832 3.511286 5.495354 5.304042 5.675702 4.249959 3.800166 3.699845 2.903364 3.636137 2.061745 3.022423 2.982902 3.268528 2.761414 2.696460 2.110117 0.984951 1.564038 0.000000 3.981266 5.128347 2.878127 4.473772 4.160241 3.551368 3.229886 3.799153 3.249028 5.955941 5.426372 3.915242 6.019016 4.057588 4.748110 2.793080 3.189747 6.829759 7.250070 5.918393 7.087488 6.897919 6.305478 2.772157 1.814977 3.111301 6.310820 5.404031 6.462615 4.921228 5.493097 5.072452 7.714789 7.580478 7.571062 4.438445 4.261677 4.969730 5.511410 6.364185 4.939225 0.000000 3.113499 4.233074 1.952988 3.612401 3.518444 2.917557 3.464620 3.712134 3.287488 5.331999 4.713085 3.980413 5.494574 3.595981 4.231475 3.068129 3.193686 6.214275 6.552545 5.278481 6.977144 6.735016 6.269847 3.011653 2.192106 3.091484 5.971659 5.134767 6.019721 5.028371 5.705660 5.016607 7.331735 7.103120 7.277133 4.070935 3.702664 4.607707 5.185705 6.007009 4.496487 0.967850 0.000000 4.052701 5.349447 3.235256 4.401240 3.994033 4.234609 2.340762 3.662435 3.304285 6.307140 5.732432 3.550523 6.259516 4.766241 5.342997 1.824512 2.314540 6.668988 7.195146 5.758509 6.645810 6.584347 5.805230 3.229104 2.351612 3.729054 6.280045 5.352728 6.374086 4.214219 4.701952 4.351059 7.209469 7.184185 7.073491 3.780952 3.792122 4.276743 4.865532 5.763948 4.427721 0.980287 1.531066 0.000000 4.108475 2.894451 5.080285 4.810590 4.213459 5.190799 7.844371 5.840885 6.328886 2.958466 2.683259 6.546203 3.293031 5.457597 4.693888 8.181068 7.801315 2.820709 1.886619 3.037853 6.479314 5.862653 6.736013 7.216198 7.458306 6.657175 4.349527 4.795341 3.693234 7.429584 8.337211 6.927755 5.532553 4.573278 5.822629 7.165172 6.432915 6.860905 6.062560 5.820687 5.278332 7.750829 6.941325 7.911564 0.000000 4.148728 2.933770 4.902271 5.083306 4.223772 4.664209 7.761029 5.448661 5.845204 2.135410 2.109860 6.238131 2.539066 4.787185 3.948450 8.122305 7.850505 3.048657 2.247049 3.217569 6.341007 5.618256 6.586341 6.639400 6.975201 6.026249 3.873648 4.331515 3.403515 7.339318 8.272105 6.958297 5.835510 4.900085 5.972480 7.432125 6.709943 7.166699 6.302925 6.114089 5.475239 7.465734 6.700904 7.703188 0.971012 0.000000 2.055157 2.928505 2.432822 3.127247 0.983753 3.331092 3.255865 1.753670 2.315499 3.470858 2.860970 2.225206 3.216664 3.788466 3.654532 3.676707 3.601503 3.179716 3.725505 2.337295 4.137027 3.817696 3.670293 3.547025 3.525114 3.569728 3.115751 2.419181 2.941164 3.294513 4.238372 3.058270 4.373355 4.042538 4.267624 3.919812 3.559187 3.738027 3.037291 3.482730 2.185547 3.690268 3.202175 3.551584 4.702893 4.523919 0.000000 3.387895 2.096391 4.372873 3.987976 3.758513 4.679588 7.419577 5.681001 6.110951 3.014391 2.466464 6.379064 3.495240 5.091626 4.452320 7.656714 7.223817 3.005625 2.207541 2.919694 6.708181 6.145951 6.834072 6.907745 7.035270 6.341072 4.654541 4.916328 4.001560 7.255753 8.169618 6.713545 5.671076 4.756010 6.020638 6.517703 5.721743 6.311204 5.771117 5.666142 4.926929 7.147975 6.287848 7.328390 0.967861 1.516459 4.350022 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:.4199,1.1168,1.5285;-.5765,2.1558,1.6383;1.5612,1.719,.9105;.7569,.6688,2.8153;-.1017,.0319,.7334;1.372,3.1267,-.5094;2.4768,-2.3246,-.3704;.4858,-.3179,-1.8968;1.2202,.2543,-2.271;-1.622,2.8584,-.9537;-1.2191,2.4883,-.1525;.7648,-1.2449,-1.9464;-1.8684,2.0858,-1.4997;1.1828,3.4805,-1.3908;.2119,3.4493,-1.4494;3.2296,-2.0635,.1774;2.8783,-2.044,1.0937;-2.8638,-.1111,.5651;-3.2699,.711,.9049;-1.9078,-.0253,.7685;-2.1438,-2.707,-2.222;-2.29,-1.7724,-2.4475;-1.1851,-2.7895,-2.0985;2.4193,1.2895,-2.6713;3.0762,1.0736,-1.9724;2.0463,2.1517,-2.3986;-2.1998,.2713,-2.141;-1.2386,.0804,-2.1242;-2.5281,.0751,-1.2399;.6824,-3.0638,-1.2694;.9738,-3.9638,-1.4424;.3183,-3.0369,-.3365;-2.9531,-2.9101,.5016;-3.193,-1.9769,.6488;-2.825,-2.9604,-.4662;1.9793,-1.9705,2.6894;1.6859,-1.062,2.8633;1.1625,-2.4416,2.4581;-.312,-2.6589,1.1394;-1.2763,-2.8643,1.0645;-.2599,-1.6761,1.1004;3.8595,.5941,-.407;3.2394,1.0044,.2125;3.7516,-.3657,-.2397;-3.4329,2.5338,1.3631;-3.1746,2.9212,.511;.2209,.0165,-.1959;-2.6152,2.5808,1.8787; 0.2200095 0.2159608 0.1769132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 2.28D-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= 1103 1103 1103 1103 1103 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40272542847 -1471.46020571567 -0.057480287201 -1471.46055297136 -0.000347255692 -1471.46112170321 -0.000568731852 -1471.46116552849 -0.000043825276 -1471.46116695043 -0.000001421941 -1471.46116708616 -0.000000135728 -1471.46116710713 -0.000000020970 -1471.46116710771 -0.000000000579 -1471.46116710781 -0.000000000104 -1471.46116711 10 1.466590716899e+03 -7.778947579761e+03 2.704391944239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7936S Tue Nov 5 23:43:49 2024 -24.55256 -24.55052 -24.54565 -19.06528 -19.04496 -19.03896 -19.03718 -19.03693 -19.03649 -19.03569 -19.02939 -19.02709 -19.02544 -19.02352 -19.02331 -19.02149 -19.01360 -19.01241 -6.75306 -1.10136 -1.06028 -1.05824 -0.95536 -0.94036 -0.93234 -0.93036 -0.92656 -0.92625 -0.92228 -0.91949 -0.91516 -0.91016 -0.90825 -0.90750 -0.90242 -0.89772 -0.89088 -0.48454 -0.48015 -0.45589 -0.45323 -0.45181 -0.45057 -0.44823 -0.44439 -0.44289 -0.44101 -0.43468 -0.43189 -0.42961 -0.42895 -0.42248 -0.41577 -0.40567 -0.39974 -0.36130 -0.34534 -0.34002 -0.33568 -0.32815 -0.32734 -0.32672 -0.32144 -0.31841 -0.31505 -0.31077 -0.31027 -0.30321 -0.29944 -0.29493 -0.28998 -0.28686 -0.28100 -0.27781 -0.27588 -0.26259 -0.26134 -0.24389 -0.24353 -0.23956 -0.23802 -0.23384 -0.23212 -0.22918 -0.22670 -0.22451 -0.22347 -0.21959 -0.21751 -0.21487 -0.20539 0.07380 0.09365 0.11163 0.11383 0.12573 0.14019 0.14684 0.15637 0.15766 0.16987 0.17827 0.18788 0.18853 0.19127 0.19350 0.20162 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0.75219 0.75513 0.76012 0.76756 0.78119 0.78486 0.78863 0.79185 0.79754 0.81002 0.81293 0.82172 0.82343 0.82370 0.83155 0.83733 0.84020 0.84842 0.85715 0.86228 0.86487 0.87437 0.88117 0.88689 0.89260 0.89571 0.90785 0.91354 0.92286 0.92881 0.93353 0.93716 0.94086 0.94416 0.95370 0.95589 0.95848 0.96558 0.97468 0.97858 0.98112 0.98411 0.98752 0.99508 0.99977 1.00263 1.01103 1.01505 1.02332 1.02645 1.02819 1.03157 1.03785 1.04379 1.04707 1.04933 1.05158 1.05750 1.06550 1.06953 1.07226 1.07827 1.08205 1.08363 1.08871 1.09335 1.09414 1.09924 1.10373 1.10576 1.10969 1.11342 1.11475 1.11998 1.12526 1.13160 1.13390 1.13885 1.14118 1.14633 1.14990 1.15098 1.15283 1.15581 1.16899 1.17258 1.17663 1.17925 1.18241 1.18398 1.19214 1.19637 1.20080 1.20731 1.21055 1.21273 1.22548 1.22994 1.23037 1.24377 1.24568 1.24709 1.25191 1.25716 1.26167 1.26575 1.26901 1.27330 1.28131 1.28620 1.28902 1.29833 1.30131 1.30469 1.30884 1.31667 1.31746 1.32642 1.32925 1.33026 1.33670 1.34106 1.35077 1.35164 1.35780 1.36279 1.36852 1.37334 1.37911 1.38646 1.39032 1.39544 1.40280 1.41145 1.41299 1.41664 1.42418 1.43096 1.43769 1.44176 1.44938 1.45196 1.45856 1.46710 1.46967 1.47128 1.47250 1.48544 1.48922 1.49570 1.50000 1.50479 1.50957 1.51555 1.52178 1.53211 1.53459 1.54256 1.55208 1.55616 1.56287 1.56986 1.57548 1.57741 1.57879 1.58251 1.59351 1.59544 1.60152 1.61184 1.62319 1.62948 1.63114 1.63543 1.64354 1.65149 1.65293 1.66457 1.67086 1.67744 1.68913 1.69809 1.70210 1.70974 1.71552 1.72386 1.73767 1.74711 1.74815 1.76745 1.76900 1.77569 1.78518 1.79705 1.80221 1.80435 1.82368 1.83127 1.83745 1.85278 1.86095 1.86222 1.87494 1.88270 1.88858 1.89910 1.92246 1.93807 1.95658 1.96270 1.98136 1.98906 2.00365 2.01375 2.02476 2.03111 2.05351 2.05808 2.07071 2.07528 2.08073 2.09484 2.10465 2.10958 2.12203 2.12518 2.13347 2.15203 2.15361 2.16245 2.17055 2.19479 2.20472 2.20924 2.21489 2.22718 2.22917 2.23287 2.25139 2.25384 2.25864 2.26843 2.28088 2.29166 2.31630 2.32087 2.34012 2.34344 2.36148 2.36611 2.37975 2.39597 2.40475 2.44102 2.44888 2.46136 2.47081 2.51568 2.53137 2.59565 2.65854 2.71118 2.72195 2.77844 2.80029 2.81262 2.81875 2.82936 2.83218 2.83361 2.84447 2.85373 2.86003 2.86832 2.87889 2.88395 2.89033 2.91311 2.91526 2.92360 2.94014 2.95565 2.97055 2.98578 2.98869 2.99875 3.00958 3.03334 3.05424 3.07415 3.11356 3.13207 3.14989 3.17715 3.17797 3.22233 3.24223 3.25056 3.26283 3.26785 3.27220 3.28779 3.29193 3.30031 3.30523 3.31941 3.33241 3.33990 3.34447 3.35702 3.35913 3.36745 3.37534 3.38005 3.39037 3.40050 3.40817 3.42015 3.42169 3.43065 3.44384 3.45044 3.45444 3.46123 3.46812 3.47878 3.48585 3.48786 3.49706 3.51203 3.51397 3.51874 3.52568 3.52786 3.53336 3.53718 3.54003 3.54368 3.55030 3.55701 3.56322 3.56673 3.57376 3.58346 3.58691 3.60180 3.60425 3.61476 3.62146 3.62687 3.63024 3.63920 3.64389 3.65494 3.66110 3.66850 3.67881 3.68383 3.69011 3.69656 3.70002 3.70949 3.71999 3.73179 3.75178 3.76324 3.79159 3.79270 3.81530 3.82442 3.83058 3.85011 3.91927 3.94489 3.95165 3.96756 3.98563 4.00510 4.02795 4.03695 4.04489 4.04634 4.05318 4.07512 4.08621 4.11224 4.11585 4.14203 4.15269 4.19615 4.20080 4.20676 4.21759 4.22334 4.23446 4.24586 4.24923 4.25317 4.26097 4.26987 4.27777 4.28283 4.29053 4.29926 4.30891 4.31372 4.32886 4.33692 4.34719 4.35626 4.36207 4.36559 4.37782 4.38357 4.39654 4.40289 4.40955 4.42026 4.43158 4.43841 4.44371 4.46146 4.46609 4.47664 4.49669 4.50410 4.50530 4.51679 4.52750 4.55451 4.58965 4.63444 4.72318 4.75026 4.77139 4.78480 4.79552 4.79712 4.80925 4.81031 4.81782 4.82239 4.82901 4.83910 4.84681 4.85547 4.86750 4.88075 4.88261 4.88850 4.89843 4.89970 4.91411 4.92557 4.93152 4.93612 4.94648 4.95339 4.95565 4.96797 4.97845 4.98240 4.99197 4.99958 5.00668 5.03686 5.04405 5.04587 5.05515 5.06365 5.08923 5.09880 5.10790 5.11086 5.11952 5.12356 5.12778 5.13109 5.14180 5.14370 5.14762 5.15584 5.16057 5.16379 5.17175 5.18026 5.18968 5.23037 5.24669 5.25252 5.26127 5.26965 5.27046 5.27890 5.28305 5.28975 5.30485 5.31149 5.32276 5.32366 5.33371 5.33600 5.34179 5.34669 5.35414 5.36325 5.36486 5.36677 5.37192 5.38534 5.38646 5.38946 5.39876 5.40279 5.41914 5.42011 5.42555 5.42988 5.43566 5.43973 5.44506 5.44831 5.45511 5.45827 5.46393 5.46862 5.47179 5.48057 5.49137 5.50006 5.50400 5.51271 5.51712 5.52048 5.52786 5.54192 5.54352 5.55034 5.55755 5.55835 5.55974 5.56147 5.57106 5.58091 5.58153 5.58928 5.59447 5.60866 5.61060 5.62777 5.63504 5.63921 5.65096 5.65573 5.67485 5.68116 5.68323 5.68869 5.68963 5.69660 5.69826 5.70306 5.70521 5.71317 5.71421 5.71896 5.72415 5.73564 5.74663 5.75170 5.75372 5.75632 5.76336 5.76613 5.77842 5.78870 5.80594 5.80750 5.81372 5.81948 5.83954 5.84397 5.84940 5.86451 5.87863 5.88080 5.89884 5.90937 5.91633 5.92463 5.94423 5.94937 5.96638 5.98032 5.99830 6.00482 6.01905 6.04056 6.07146 6.08253 6.12002 6.30342 6.59414 6.63324 6.64387 6.67753 6.71940 6.73023 6.75028 6.75237 6.76446 6.78783 6.81638 6.82545 6.85633 6.87866 6.89198 6.95584 6.96736 7.00982 7.01586 7.04182 7.05725 7.07321 7.07686 7.08196 7.08724 7.09182 7.10550 7.11438 7.11594 7.12051 7.12232 7.13672 7.13965 7.14313 7.15467 7.15887 7.16298 7.16897 7.18015 7.18529 7.19181 7.20214 7.20452 7.21116 7.22425 7.22760 7.23846 7.25222 7.26324 7.28104 7.34200 7.45701 7.47109 7.50144 7.55427 7.58367 7.81799 8.14850 8.18678 14.41917 14.44743 14.45349 14.45932 14.46033 14.46310 14.46905 14.47152 14.47656 14.48034 14.48318 14.48442 14.48847 14.48951 14.49109 14.49496 14.50203 14.50749 14.50807 14.50948 14.51144 14.51552 14.52098 14.52456 14.52771 14.53494 14.53661 14.54449 14.54938 14.55464 14.55696 14.56002 14.57022 14.57223 14.57355 14.57671 14.58685 14.59485 14.61501 14.63788 14.64061 14.64801 14.67248 14.67815 14.70416 14.76789 14.77497 14.77601 14.77835 14.78224 14.78739 14.79127 14.79498 14.80255 14.80642 14.81916 14.82215 14.84265 14.84869 14.91840 15.08346 15.12707 15.13573 15.16068 15.16645 15.17247 15.17488 15.17499 15.18365 15.18527 15.18730 15.18849 15.19639 15.19812 15.20377 16.17279 19.45921 19.46981 19.48538 19.50343 19.50472 19.52105 19.52573 19.55225 19.57959 19.59743 19.64292 19.68632 19.69822 19.73627 19.79525 50.10397 50.10669 50.12258 50.13166 50.14307 50.15076 50.15427 50.15902 50.16212 50.17492 50.17836 50.18615 50.19511 50.21668 50.34442 67.10016 67.17637 67.19369 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 1.423582 -0.615112 -0.494291 -0.531878 -1.172542 0.271196 0.310608 -0.896742 0.543141 -0.767931 0.415272 0.281909 0.337912 -0.591754 0.309389 -0.683555 0.375365 -0.846276 0.380031 0.447606 -0.618075 0.288752 0.318029 -0.733242 0.361071 0.335068 -0.856896 0.460226 0.422561 -0.758649 0.266685 0.498109 -0.669445 0.311646 0.341749 -0.564627 0.281157 0.270796 -0.942250 0.408670 0.547572 -0.676397 0.299942 0.370462 -0.557877 0.276812 0.539821 0.282399 -1.00000 -1.4330 -2.3079 -0.3614 2.7405 -180.3761 -154.4842 -156.0164 -8.7875 -0.8143 9.5933 -16.7506 9.1414 7.6091 -8.7875 -0.8143 9.5933 -35.9876 -50.6697 22.6609 39.8841 23.5105 8.5048 -11.0532 -1.7968 -6.2197 43.9507 -4250.7564 -3525.8804 -2343.8921 25.3023 111.0014 -175.5489 175.4663 -42.2703 61.5606 -1461.2547 -1101.5544 -1016.8684 33.8928 -14.2933 -40.0712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4611671 RMSD=3.110e-09 Dipole=-0.4618226,-0.9059319,0.3584874 Quadrupole=-10.5261575,11.4920561,-0.9658985,-6.1181227,4.3769018,5.6636252 PG=C01 [X(B1F3H29O15)] 0 0.5109140011 1.6668488291 0.7984376568 0 -0.5733488073 2.6133928521 0.6853247948 0 1.443308603 1.9995771786 -0.2345487573 0 1.1192294894 1.8164200855 2.0544200379 0 -0.0007672545 0.3275821148 0.6381064733 0 0.8363316961 2.6697400127 -2.0277824793 0 2.6214744649 -2.1658705362 0.0665639194 0 0.1609105604 -1.0722156013 -1.6856851146 0 0.7419200426 -0.6808606724 -2.4040622429 0 -2.1319227186 2.1159338755 -1.6871642017 0 -1.5531678731 2.1344538201 -0.9086905948 0 0.5408327565 -1.9215758497 -1.4138049207 0 -2.3706624378 1.1758244342 -1.8094565526 0 0.4545002339 2.6115715321 -2.9159242153 0 -0.5002869355 2.5185568312 -2.7518360532 0 3.4191499046 -1.6675902297 0.2909832718 0 3.2324229119 -1.2787495818 1.1726412032 0 -2.7103309749 0.0130206961 1.1254001324 0 -3.1509552542 0.8842022626 1.1809663769 0 -1.7518842949 0.2159205913 1.0713098686 0 -2.1655334169 -3.4826747004 -0.4585085803 0 -2.4643099737 -2.7367024779 -1.0061980973 0 -1.197241021 -3.4658584308 -0.5162831804 0 1.7144665303 0.138260624 -3.4301682771 0 2.5042967218 0.2639500607 -2.8584446923 0 1.2895166739 1.0189465328 -3.457433225 0 -2.5786158025 -0.7520573447 -1.5778375736 0 -1.6128533429 -0.8781972205 -1.6873625304 0 -2.718620073 -0.5641507711 -0.6274490973 0 0.8050951488 -3.2882195928 -0.0589021121 0 1.1723672529 -4.1645571891 0.0895241838 0 0.607856672 -2.8862661607 0.8372932915 0 -2.4585834017 -2.5537937018 2.2183668103 0 -2.784093557 -1.6561112613 2.0227563303 0 -2.4948251173 -3.0014210715 1.3501441928 0 2.6216130677 -0.5776529979 2.7522474916 0 2.2515102873 0.3066588741 2.6015756449 0 1.8425549102 -1.1356596881 2.9079835891 0 0.200658135 -1.9485519713 2.1309062785 0 -0.7286300321 -2.2060894219 2.3493756669 0 0.1219104002 -1.072247704 1.688166714 0 3.600877762 0.5207151717 -1.4351652938 0 3.0511079777 1.1276275311 -0.9192730026 0 3.6444234264 -0.2831348605 -0.8757982452 0 -3.4587407515 2.7221323398 0.8866652573 0 -3.4025949949 2.7251291605 -0.0827172561 0 0.1551441137 -0.0641559972 -0.2507145968 0 -2.5764110309 3.015511203 1.1553243894