Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF55 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:.5102,.9161,-1.5671;1.1193,.0476,-2.4988;1.1894,2.1336,-1.528;-.8175,1.173,-2.0422;.4738,.3356,-.2413;-3.6562,1.9683,-.4141;3.5165,-1.736,-.0452;-.3921,-2.7389,-2.4721;.1461,-2.076,-2.9142;.6586,2.5633,3.1869;-.0883,2.3813,2.5907;-.0138,-2.7678,-1.5689;.4679,2.0234,3.9582;-2.9191,2.5888,-.2459;-2.3185,2.4724,-.989;3.1399,-2.1455,.7666;3.1063,-1.4207,1.3991;-.1039,-.5183,3.4942;.7468,-.4052,3.0515;-.7039,.0465,2.9894;-2.4752,-1.1056,-1.818;-1.8507,-1.8055,-2.1135;-1.9809,-.2879,-1.9658;3.9529,-.7713,-1.4453;3.1381,-.67,-1.947;4.1116,.1219,-1.0789;-1.3164,1.3108,1.5099;-1.947,1.8773,1.0022;-.6696,1.0009,.8323;.5521,-2.3162,.0498;1.4961,-2.3983,.3295;-.0175,-2.612,.8013;-2.9554,-1.0606,.8558;-2.4482,-.2894,1.1553;-2.6946,-1.1804,-.0874;2.2644,.6922,1.8033;1.6718,.5989,1.0272;1.8976,1.4474,2.3006;-1.1096,-2.8413,2.0984;-1.897,-2.3979,1.7368;-.7687,-2.2142,2.756;3.9859,1.7378,-.2587;3.2485,2.1218,-.7451;3.5818,1.4535,.5775;-4.8031,.5594,-.6346;-4.4489,-.0155,.0638;.4257,-.6536,-.2115;-4.5225,.1049,-1.4354; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521607/Gau-2886760.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521607/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF55/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 CONF55 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 R53 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4118 1.3947 1.4334 1.4478 1.869 1.7037 1.7646 0.9908 0.9781 1.83 0.9842 1.7553 0.9615 0.9797 1.7684 0.9729 0.9606 1.8883 1.9551 1.7732 0.9626 1.7347 0.9625 1.7196 0.9656 0.9663 1.9655 2.0402 0.9835 0.9669 1.746 0.9623 0.9785 1.8165 0.988 0.9867 0.988 0.9883 1.6877 1.711 0.9704 0.9859 1.9195 1.9875 0.9809 0.9758 1.9539 0.9734 0.9704 0.9633 0.9712 0.9715 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 18 22 22 23 8 7 7 25 11 11 11 20 20 28 14 12 12 12 31 31 32 34 34 34 35 35 40 37 37 38 10 32 32 40 33 18 26 26 43 36 6 6 46 33 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 38 39 39 39 40 41 42 42 42 44 45 45 45 46 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 27 23 35 35 21 25 26 26 20 28 29 28 29 29 27 31 32 47 32 47 47 35 40 46 40 46 46 38 44 44 36 40 41 41 39 39 43 44 44 42 46 48 48 45 110.2095 106.9265 111.6292 107.69 109.6666 110.6132 115.0202 115.9399 125.5515 115.4018 86.8122 109.7783 99.2239 103.1897 101.0084 98.4582 103.5611 96.066 100.0826 157.4353 163.2009 105.1118 106.6102 98.988 104.0067 102.5501 104.1453 103.8317 103.1116 95.6329 158.0323 103.3742 110.3127 104.6002 163.8024 105.2598 104.0859 103.6784 75.5126 111.7743 98.0375 156.8507 96.1183 104.2161 164.2582 122.8286 115.7188 94.9125 108.0941 101.3756 111.6874 104.6924 97.1134 95.6153 102.041 83.1925 164.4827 104.4682 87.0229 105.7603 160.5899 100.0001 101.7099 103.9786 159.0533 158.5627 100.3443 99.043 103.4729 159.1753 98.0758 106.3235 102.2613 150.6469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 14 16 4 24 5 16 30 21 5 5 14 16 4 24 5 16 30 21 5 5 6 7 23 26 29 31 32 35 37 47 6 7 23 26 29 31 32 35 37 47 45 24 21 42 27 30 39 33 36 30 45 24 21 42 27 30 39 33 36 30 2 4 6 1 15 2 6 46 7 17 2 4 6 1 15 2 6 46 7 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.8004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1644 182.8811 167.9549 184.8791 169.7607 170.5251 167.9145 181.6209 170.2762 172.2351 174.9077 189.5989 172.6748 177.3817 188.8795 183.6016 183.3463 186.5258 177.144 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 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 10 8 8 8 6 15 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 22 23 23 23 7 7 25 25 11 20 29 12 12 31 31 47 47 34 35 46 34 35 40 37 44 37 38 32 41 32 40 26 43 6 48 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 39 39 39 39 42 42 45 45 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 27 30 30 30 28 28 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 33 33 42 42 42 42 28 28 28 39 39 39 39 39 39 40 40 40 46 46 46 38 38 44 44 40 40 41 41 44 44 46 46 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 20 28 29 31 32 47 27 27 12 32 47 12 32 47 27 27 39 39 11 28 29 8 8 34 40 46 34 40 46 43 44 43 44 14 14 14 40 41 40 41 40 41 39 39 39 45 45 45 10 10 42 42 33 33 18 18 36 36 33 33 69.1601 -172.4099 -52.5831 -159.7682 94.4708 -29.4104 77.7961 -27.9649 -151.8461 -40.8366 -146.5975 89.5213 -41.6706 71.4938 -103.5622 -179.3103 12.3438 24.9185 -50.8295 140.8245 123.3153 47.5673 -120.7786 -21.7093 103.3366 -143.5507 116.2436 -118.7105 -5.5977 -156.1166 -31.0708 82.042 91.5943 -14.974 -27.8733 -134.4416 -137.218 116.2137 104.1359 0.0314 2.2877 -101.8168 -101.8345 5.3684 4.2086 111.4115 57.0838 -46.3978 -48.7603 56.5435 -56.6443 45.2867 -35.7729 69.2021 28.0122 -175.1445 -66.2711 -117.8267 106.0358 -10.9063 74.4708 -34.3507 39.7664 -172.9746 -58.2214 146.2979 -66.4431 48.31 4.2144 -100.7987 -67.411 38.2315 -69.5215 178.7475 27.2289 32.6799 -78.6841 105.2221 2.5525 -162.2518 -6.456 -109.1256 86.0701 -114.7829 -10.3157 -7.8343 96.6329 131.8694 -123.7103 27.0059 -52.5831 -158.2434 160.0243 54.364 51.1076 -54.5527 -34.8518 71.8844 -179.7419 72.9356 -31.2418 -142.0571 50.5573 141.5364 -5.4023 -109.6004 -44.397 60.4519 48.8103 -54.743 -62.231 40.7776 -60.8194 47.9245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2121.4637192908 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= 7.74D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 40 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00156 0.00242 0.00350 0.00384 0.00411 0.00514 0.00555 0.00590 0.00696 0.00725 0.00760 0.00837 0.00867 0.00993 0.01000 0.01100 0.01201 0.01234 0.01420 0.01481 0.01668 0.01858 0.02061 0.02132 0.02295 0.02426 0.02688 0.02724 0.02978 0.03070 0.03231 0.03408 0.03474 0.03580 0.03892 0.04012 0.04175 0.04262 0.04384 0.04477 0.04615 0.04647 0.04816 0.04995 0.05044 0.05288 0.05490 0.05587 0.05643 0.05779 0.05855 0.05975 0.06067 0.06127 0.06196 0.06383 0.06437 0.06500 0.06583 0.06747 0.06924 0.06952 0.07057 0.07077 0.07119 0.07224 0.07312 0.07386 0.07459 0.07599 0.08003 0.08334 0.08417 0.08531 0.08817 0.08933 0.09269 0.09288 0.09617 0.09749 0.09941 0.10107 0.10605 0.10772 0.11048 0.11077 0.11221 0.11566 0.12257 0.12854 0.13391 0.14250 0.14315 0.15047 0.15710 0.15927 0.17341 0.18312 0.18679 0.19813 0.19948 0.20959 0.22269 0.36990 0.37394 0.42506 0.43766 0.45446 0.46204 0.46605 0.47268 0.47724 0.48083 0.48888 0.49510 0.49962 0.50110 0.50334 0.50913 0.51032 0.51453 0.51876 0.52170 0.52529 0.52643 0.52818 0.53254 0.53508 0.54506 0.54887 0.54976 0.55074 0.55159 0.55194 0.55712 0.58714 1.07666 -1.60767185e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 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1.75542 1.82891 1.70758 1.95113 2.82444 2.79874 1.83556 1.90711 1.73917 1.82029 1.77759 1.86323 1.80871 1.92833 1.74738 2.75811 1.79355 1.94056 1.85146 2.77169 1.87424 1.76909 1.80909 1.31332 1.95076 1.73789 2.79757 1.62510 1.80492 2.81450 2.19143 2.08751 1.57689 1.87466 1.71555 1.92182 1.81720 1.71473 1.70842 1.78895 1.38043 2.84218 1.82083 1.51897 1.79114 2.78184 1.76514 1.74248 1.80711 2.78232 2.80145 1.71573 1.76266 1.80184 2.72156 1.72985 1.78317 1.77304 2.44859 2.98004 2.94928 3.19257 2.89769 3.21647 2.90810 2.95790 2.92505 3.15644 2.96188 2.95676 3.06784 3.28626 2.96280 3.13386 3.31233 3.24377 3.20607 3.26893 3.08193 1.21628 -3.00158 -0.89983 -2.76941 1.71770 -0.44548 1.38120 -0.41488 -2.57806 -0.69323 -2.48931 1.63070 -0.78826 1.21251 -1.72708 -3.03847 0.29311 0.43620 -0.87519 2.45639 2.19545 0.88406 -2.06755 -0.40713 1.79597 -2.56003 2.04580 -2.03429 -0.10710 -2.70426 -0.50117 1.42602 1.55764 -0.24815 -0.51335 -2.31913 -2.45324 2.02416 1.97775 0.18303 0.18322 -1.61150 -1.66989 0.19513 0.22497 2.08998 0.96866 -0.85639 -0.70836 1.13532 -1.59076 0.41779 -0.29200 1.61777 0.75186 -2.72871 -0.83145 -1.94763 1.78704 -0.19414 1.38730 -0.53107 0.46007 -3.02483 -1.09051 2.32722 -1.15769 0.77664 0.45987 -1.53236 -1.28364 0.61523 -1.49607 2.80244 0.23332 0.52887 -1.44515 1.92775 0.11377 -2.71122 -0.03490 -1.84887 1.60932 -1.97996 -0.16402 -0.09124 1.72470 2.20473 -2.20112 0.35081 -0.82556 -2.65691 2.69183 0.86048 0.88511 -0.94624 -0.65192 1.20745 2.83934 1.37227 -0.42454 -2.11866 0.69908 2.27229 -0.03317 -1.84870 -0.81668 0.98259 0.95872 -0.85790 -1.13120 0.63773 -1.13549 0.68881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.000997 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.105642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.428 1.4059 1.4468 1.4426 1.8227 1.7013 1.7478 0.9893 0.9801 1.8676 0.9841 1.8001 0.9672 0.9797 1.8096 0.9805 0.9623 1.8785 1.8552 1.8198 0.9684 1.7679 0.9678 1.7725 0.9716 0.9695 1.9155 2.0248 0.9844 0.9724 1.8307 0.9681 0.9798 1.8492 0.9882 0.9906 0.986 0.9875 1.7294 1.7576 0.9737 0.982 1.9141 2.1064 0.9851 0.9782 1.9902 0.9762 0.9755 0.9696 0.9731 0.9713 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 18 22 22 23 8 7 7 25 11 11 11 20 20 28 14 12 12 12 31 31 32 34 34 34 35 35 40 37 37 38 10 32 32 40 33 18 26 26 43 36 6 6 46 33 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 38 39 39 39 40 41 42 42 42 44 45 45 45 46 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 27 23 35 35 21 25 26 26 20 28 29 28 29 29 27 31 32 47 32 47 47 35 40 46 40 46 46 38 44 44 36 40 41 41 39 39 43 44 44 42 46 48 48 45 110.0044 107.2647 111.0809 107.619 110.2232 110.5463 112.9461 116.3253 122.1436 114.8764 86.1883 111.6848 101.8417 102.8751 101.552 100.5846 104.787 97.847 111.8086 161.822 160.36 105.1696 109.2666 99.6411 104.2939 101.8502 106.7542 103.6302 110.4827 100.1249 158.0109 102.7631 111.1703 106.0901 158.7998 107.3799 101.3629 103.6522 75.2468 111.7675 99.5736 160.2789 93.1231 103.4156 161.2525 125.5709 119.606 90.3511 107.4027 98.2848 110.1131 104.1155 98.2483 97.8741 102.4978 79.0981 162.8537 104.329 87.0179 102.6269 159.3799 101.1247 99.8366 103.5342 159.4275 160.5117 98.2962 100.9934 103.2449 155.9416 99.1102 102.1629 101.5894 140.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 14 16 4 24 5 16 30 21 5 5 14 16 4 24 5 16 30 21 5 6 7 23 26 29 31 32 35 37 47 6 7 23 26 29 31 32 35 37 45 24 21 42 27 30 39 33 36 30 45 24 21 42 27 30 39 33 36 2 4 6 1 15 2 6 46 7 17 2 4 6 1 15 2 6 46 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.9854 182.905 166.0107 184.2922 166.6168 169.4812 167.5858 180.842 169.6976 169.4101 175.774 188.2957 169.7431 179.5482 189.7665 185.8441 183.7038 187.3092 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 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 10 8 8 8 6 15 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 22 23 23 23 7 7 25 25 11 20 29 12 12 31 31 47 47 34 35 46 34 35 40 37 44 37 38 32 41 32 40 26 43 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 39 39 39 39 42 42 45 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 27 30 30 30 28 28 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 33 33 42 42 42 42 28 28 28 39 39 39 39 39 39 40 40 40 46 46 46 38 38 44 44 40 40 41 41 44 44 46 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 20 28 29 31 32 47 27 27 12 32 47 12 32 47 27 27 39 39 11 28 29 8 8 34 40 46 34 40 46 43 44 43 44 14 14 14 40 41 40 41 40 41 39 39 39 45 45 45 10 10 42 42 33 33 18 18 36 36 33 69.6834 -171.9855 -51.5636 -158.6791 98.4177 -25.5347 79.1312 -23.772 -147.7245 -39.7214 -142.6246 93.4229 -45.1598 69.462 -98.9597 -174.0969 16.7878 24.9879 -50.1493 140.7354 125.7948 50.6575 -118.4577 -23.3244 102.914 -146.6794 117.2139 -116.5477 -6.1411 -154.9471 -28.7087 81.6979 89.2499 -14.2155 -29.4081 -132.8736 -140.5539 115.9806 113.317 10.4871 10.5074 -92.3225 -95.6648 11.1907 12.9022 119.7576 55.5289 -49.0487 -40.5911 65.0474 -91.1999 23.9028 -16.6929 92.7366 43.1167 -156.3176 -47.612 -111.6031 102.3719 -11.1439 79.5131 -30.3974 26.3665 -173.3016 -62.4744 133.3452 -66.3229 44.5043 26.3698 -87.7762 -73.5329 35.2657 -85.744 160.5639 13.3394 30.2959 -82.8119 110.4598 6.5277 -155.3423 -1.99 -105.9221 92.2079 -113.4522 -9.4009 -5.2448 98.8064 126.3086 -126.1535 20.087 -47.3131 -152.2351 154.2157 49.2937 50.7072 -54.2148 -37.3409 69.1904 162.7071 78.6345 -24.3146 -121.3942 40.0317 130.1575 -1.8902 -105.9123 -46.7857 56.3005 54.9208 -49.152 -64.829 36.5167 -65.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0612459269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.5102,.9161,-1.5671;1.1193,.0476,-2.4988;1.1894,2.1337,-1.528;-.8175,1.173,-2.0422;.4738,.3356,-.2413;-3.6562,1.9683,-.4141;3.5165,-1.736,-.0452;-.3921,-2.7389,-2.4721;.146,-2.076,-2.9142;.6586,2.5633,3.1869;-.0883,2.3813,2.5907;-.0138,-2.7678,-1.5689;.4679,2.0234,3.9582;-2.9191,2.5888,-.2459;-2.3185,2.4724,-.989;3.1399,-2.1455,.7666;3.1063,-1.4208,1.3991;-.1039,-.5183,3.4942;.7468,-.4052,3.0515;-.7039,.0465,2.9894;-2.4752,-1.1056,-1.818;-1.8507,-1.8055,-2.1135;-1.9809,-.2879,-1.9658;3.9529,-.7713,-1.4453;3.1381,-.67,-1.947;4.1116,.1219,-1.0789;-1.3165,1.3108,1.5099;-1.947,1.8773,1.0022;-.6697,1.0009,.8323;.5521,-2.3162,.0498;1.4961,-2.3983,.3295;-.0175,-2.612,.8013;-2.9554,-1.0606,.8558;-2.4482,-.2894,1.1553;-2.6946,-1.1804,-.0874;2.2644,.6922,1.8033;1.6718,.5989,1.0272;1.8976,1.4474,2.3006;-1.1096,-2.8413,2.0984;-1.897,-2.3979,1.7368;-.7687,-2.2142,2.756;3.9859,1.7378,-.2587;3.2485,2.1218,-.7451;3.5818,1.4535,.5775;-4.8031,.5594,-.6346;-4.4489,-.0155,.0638;.4257,-.6536,-.2116;-4.5225,.1049,-1.4354; 0.000000 1.411836 0.000000 1.394735 2.301968 0.000000 1.433383 2.286099 2.283605 0.000000 1.447779 2.365628 2.323898 2.368933 0.000000 4.449219 5.553415 4.974666 3.367682 4.444306 0.000000 4.288043 3.866253 4.752745 5.588707 3.686231 8.081142 0.000000 3.871926 3.170119 5.209034 3.958325 3.896025 6.086604 4.708768 0.000000 3.301426 2.372621 4.553126 3.499178 3.614934 6.087938 4.439211 0.961527 0.000000 5.033489 6.234439 4.764066 5.608515 4.092541 5.651447 6.090794 7.825669 7.681707 0.000000 4.448944 5.727862 4.319454 4.843133 3.538528 4.682848 6.074189 7.207028 7.087086 0.972881 0.000000 3.720952 3.174178 5.047140 4.049647 3.410507 6.085270 3.981082 0.979695 1.521257 7.175625 6.619770 0.000000 5.635381 6.783933 5.534544 6.195213 4.525981 6.010671 6.281318 8.047868 8.008671 0.960611 1.519062 7.330509 0.000000 4.037843 5.276598 4.327875 3.106154 4.072889 0.978082 7.756365 6.302865 6.186686 4.958298 4.012789 6.235719 5.428230 0.000000 3.279952 4.469652 3.565139 2.247384 3.594661 1.540809 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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:.4801,-1.2052,-1.2703;1.0216,-2.3893,-.6839;1.2542,-.8202,-2.3789;-.844,-1.532,-1.753;.4177,-.1317,-.3086;-3.6107,.1207,-2.0012;3.425,-.6267,1.5684;-.5194,-3.1899,1.6965;.033,-3.3115,.9119;.7275,3.6576,-1.6286;-.0762,3.1111,-1.4991;-.1274,-2.3975,2.1188;.5466,4.4762,-1.1562;-2.848,.4703,-2.5078;-2.2238,-.2677,-2.5674;3.0957,.0806,2.1683;3.0511,.868,1.6074;.031,3.1164,1.5425;.8878,2.7657,1.2478;-.5683,2.8991,.812;-2.5795,-1.9142,.395;-2.0185,-2.476,.9771;-2.0377,-1.8286,-.4079;3.7537,-1.8099,.2522;2.9059,-2.2012,-.0033;3.9675,-1.2131,-.4949;-1.2849,1.8938,-.7929;-1.9159,1.5642,-1.4783;-.6786,1.1238,-.6495;.4814,-.6966,2.3385;1.425,-.436,2.4573;-.0701,-.0405,2.8288;-2.9878,.7091,1.2734;-2.4795,1.2271,.6243;-2.7509,-.2229,1.0743;2.2593,1.8682,-.0868;1.6398,1.1152,-.2262;1.9348,2.5641,-.6929;-1.1318,1.2536,3.3649;-1.9237,1.0858,2.8192;-.7065,2.012,2.9229;3.8795,.1315,-1.7612;3.0824,-.1662,-2.2262;3.558,.8744,-1.221;-4.7924,-.4847,-.6877;-4.5821,.153,.0141;.3595,-.4216,.6355;-4.3466,-1.2849,-.3643; 0.2502227 0.1888203 0.1782207 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= 603 602 603 603 603 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.68D-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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 -5.32857201e-01 5.89353344e-01 -1.69021987e-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 -0.000660847 -0.001241371 0.003445995 0.005365704 -0.008024941 -0.003301542 0.006806659 0.006437732 0.001904600 -0.009702367 0.001346761 -0.000359993 0.000531950 -0.001483847 0.003085210 -0.002220611 -0.000561757 -0.001283767 0.001527227 0.000672841 -0.001127017 -0.002524024 -0.001985239 -0.000823636 0.002930588 0.003280340 -0.002130201 0.003668838 0.001278732 -0.000957004 -0.003887947 -0.001004388 -0.002246285 0.001595577 -0.000235031 0.001999154 -0.001195979 -0.001197130 0.003446406 -0.000618025 0.001864145 0.003006607 0.003334228 -0.000834599 -0.004312876 -0.000321320 -0.002958596 0.000068553 0.000047604 0.003792376 0.002903307 -0.001194858 -0.003470251 0.002705258 0.004330672 0.001406625 -0.001896658 -0.002460634 0.003763878 -0.002920568 -0.004323233 -0.000937815 0.001663441 0.000108363 -0.001230330 -0.001056274 0.003151984 0.004395571 -0.001414080 0.002145661 -0.003028394 0.000732136 -0.004824816 0.001271891 -0.003575835 0.001012085 0.002615325 0.000276046 -0.000398775 -0.000683740 0.004160974 0.000057938 0.000144108 0.000913832 0.002007644 -0.000984410 -0.002723954 -0.000489976 -0.001418787 -0.001247678 -0.000315767 -0.001031611 0.000477663 0.000720666 -0.000863184 0.000230249 -0.001960382 -0.002080410 0.001506933 0.002147644 0.002933077 0.001399876 -0.000285221 0.000316741 -0.001444132 0.002811593 -0.002828874 0.001091804 -0.002821520 0.000193299 -0.003086985 -0.000247402 0.001653347 0.000735718 0.000375323 -0.003205075 -0.000159397 -0.003028254 0.001609420 -0.000761782 0.000715862 0.002010280 0.002790087 0.003397022 -0.001527277 -0.001020498 -0.004619090 0.002663823 -0.002692952 -0.001571915 -0.000546499 0.003833566 -0.001392456 0.003287023 0.000618080 0.001085214 -0.003028477 0.002741804 -0.000050150 0.002024197 -0.001838887 0.001239526 -0.002569500 -0.003355296 0.009702367 0.002570451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39303465719 -1471.39303549908 -0.000000841887 -1471.39303549170 0.000000007385 -1471.39303551406 -0.000000022369 -1471.39303551429 -0.000000000225 -1471.39303551438 -0.000000000089 -1471.39303551 6 1.466802682155e+03 -7.782591199059e+03 2.705713129427e+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) PT78904.800S Tue Nov 5 19:49:40 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 1.056357 -0.465360 -0.408328 -0.436483 -1.100386 0.421003 0.379591 -0.607253 0.257104 -0.622160 0.365769 0.360199 0.258385 -0.686708 0.282084 -0.649349 0.281091 -0.586643 0.292707 0.313881 -0.751821 0.437100 0.262513 -0.645527 0.269489 0.366449 -0.982236 0.485497 0.418700 -1.022113 0.473324 0.475117 -0.754334 0.347993 0.379802 -0.894434 0.422092 0.441520 -0.699521 0.371632 0.333963 -0.629504 0.280980 0.356777 -0.603291 0.320297 0.554137 0.279899 -1.00000 -24.55964 -24.55875 -24.55206 -19.05328 -19.04683 -19.04515 -19.04104 -19.04036 -19.03782 -19.03774 -19.03744 -19.03071 -19.02894 -19.02810 -19.02784 -19.02336 -19.02220 -19.02178 -6.76909 -1.11014 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1.17468 1.18028 1.18595 1.19198 1.19577 1.20558 1.20769 1.21493 1.22854 1.23454 1.24125 1.24812 1.26077 1.27915 1.28684 1.30364 1.30649 1.32203 1.32909 1.33759 1.36093 1.36593 1.36881 1.38002 1.38378 1.38761 1.39593 1.39993 1.40272 1.41442 1.41872 1.41999 1.42812 1.43876 1.45084 1.45913 1.46290 1.46664 1.47203 1.47508 1.48243 1.48506 1.49187 1.50500 1.50832 1.51574 1.52491 1.52598 1.52999 1.53411 1.54024 1.54414 1.54931 1.55202 1.56613 1.57430 1.58716 1.58986 1.59654 1.59976 1.60880 1.61697 1.61844 1.62952 1.63861 1.65086 1.65306 1.66182 1.66640 1.67353 1.67842 1.68817 1.69761 1.70120 1.71261 1.72569 1.72826 1.73382 1.74281 1.74826 1.76388 1.77172 1.78124 1.79215 1.79552 1.80494 1.80780 1.81982 1.83219 1.83888 1.85016 1.85990 1.86471 1.87159 1.87725 1.88596 1.89383 1.89586 1.90529 1.93147 1.95265 1.95488 1.97053 2.03807 2.10317 2.15109 2.18321 2.19534 2.20891 2.22185 2.24116 2.25323 2.26333 2.27576 2.28138 2.28861 2.29920 2.31232 2.33698 2.35324 2.36627 2.36994 2.37392 2.39035 2.39816 2.40435 2.42074 2.42404 2.44374 2.44912 2.45865 2.46898 2.48833 2.48934 2.50995 2.52356 2.54058 2.56780 2.60980 2.64733 2.69580 2.70222 2.71358 2.73142 2.73497 2.74642 2.76889 2.77854 2.78363 2.78899 2.80426 2.81866 2.82039 2.83031 2.83314 2.84867 2.86635 2.87022 2.88109 2.90065 2.90941 2.91863 2.93529 2.94634 2.96202 2.96822 3.01834 3.06582 3.16373 3.16695 3.17454 3.18082 3.18711 3.19151 3.19542 3.20071 3.20663 3.20971 3.21358 3.21483 3.21967 3.22167 3.22970 3.23267 3.23579 3.24062 3.24231 3.24885 3.25066 3.25734 3.26418 3.27158 3.27796 3.28204 3.28394 3.29258 3.30267 3.31741 3.32442 3.38960 3.40707 3.40877 3.41955 3.42181 3.43841 3.44521 3.45179 3.45678 3.46503 3.46571 3.48095 3.49303 3.50839 3.66637 3.76655 3.77771 3.78446 3.79506 3.80194 3.80886 3.81331 3.81895 3.83091 3.83781 3.85476 3.88165 3.88694 3.89865 3.90533 3.92254 3.92470 3.93124 3.94654 3.95826 3.97618 3.98252 3.98709 4.00292 4.00701 4.00833 4.01986 4.02526 4.02752 4.02778 4.04010 4.04443 4.05068 4.06148 4.07727 4.08856 4.09804 4.13640 4.18516 4.31526 4.32337 4.48800 4.75121 4.76033 5.09959 5.10991 5.11887 5.12145 5.12473 5.12966 5.14421 5.15786 5.16342 5.16656 5.21131 5.23307 5.24843 5.28293 5.34854 5.45630 5.46443 5.46803 5.48425 5.49423 5.50953 5.51632 5.52708 5.53643 5.55625 5.57134 5.58605 5.59366 5.59691 5.63683 5.69951 5.71960 5.73396 5.75268 5.75773 5.76169 5.77069 5.77272 5.78769 5.79555 5.80300 5.81335 5.82010 5.85776 5.87958 6.47045 6.50028 6.52940 6.54454 6.56060 6.57262 6.64377 6.74286 6.79457 14.68485 49.96292 49.99276 49.99403 50.00504 50.01149 50.01492 50.01965 50.02496 50.02588 50.03851 50.04216 50.05030 50.05867 50.05963 50.10033 66.95247 66.96098 66.96731 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 1.089463 -0.471404 -0.416368 -0.421951 -1.091678 0.396051 0.368818 -0.592057 0.260637 -0.641452 0.363426 0.345004 0.252689 -0.672356 0.278646 -0.652773 0.301213 -0.572958 0.292372 0.297657 -0.766566 0.432846 0.256187 -0.648523 0.275941 0.353884 -0.947626 0.472241 0.412470 -0.953940 0.437115 0.452583 -0.733374 0.350023 0.366253 -0.923601 0.425972 0.470540 -0.687468 0.363361 0.335377 -0.630316 0.286079 0.349009 -0.589426 0.296033 0.529759 0.302187 -1.00000 -5.39785685e-01 9.50505742e-01 -5.00329415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3720 2.4159 -1.2717 3.0556 -185.2840 -144.6505 -168.7115 3.6410 -0.8556 1.2480 -19.0687 21.5649 -2.4962 3.6410 -0.8556 1.2480 -4.8577 42.9682 -46.7396 -7.1533 28.1924 24.7766 2.4592 -31.0121 -31.7567 7.8132 -5505.8762 -2613.8002 -2625.8502 66.2573 -115.4660 -10.6175 54.2825 -7.7649 6.4200 -1195.6159 -1316.3353 -965.3696 33.0964 42.5732 25.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3930355 6.62E-9 1.524E-5 -14.3079429,-0.8585977,15.1665406,1.1778346,1.537824,4.2245433 C01 [X(B1F3H29O15)] -0.5666951 0.7497272 0.7496166 -0.000016506 0.000050528 -0.000048486 0.000001463 -0.000012930 -0.000003923 -0.000003076 -0.000009307 0.000002846 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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:.5511,.86,-1.4969;1.1262,-.0396,-2.4451;1.3153,2.0379,-1.4265;-.7621,1.2187,-1.987;.4556,.2489,-.1936;-3.5758,1.9143,-.5563;3.473,-1.6703,-.039;-.3944,-2.5603,-2.5678;.1626,-1.8405,-2.895;.6559,2.6089,3.0602;-.1315,2.3216,2.5516;-.0266,-2.7331,-1.6763;.4503,2.3918,3.9748;-2.8229,2.5055,-.3463;-2.1771,2.3538,-1.0518;3.1221,-2.0426,.8016;3.0553,-1.2785,1.3919;-.0295,-.5881,3.4383;.8377,-.4013,3.042;-.621,.0444,3.0021;-2.4891,-.9603,-1.782;-1.9127,-1.6758,-2.1354;-1.9487,-.1631,-1.9164;3.8386,-.7495,-1.5421;3.0031,-.6238,-2.0146;4.036,.1395,-1.1806;-1.3051,1.2856,1.5561;-1.925,1.8423,1.0246;-.6766,.9301,.878;.5316,-2.4481,.0322;1.4668,-2.48,.3429;-.0399,-2.7319,.7858;-2.9758,-1.0465,.9704;-2.4819,-.2719,1.2932;-2.7112,-1.1234,.0278;2.2372,.6268,1.837;1.6403,.5385,1.0584;1.8933,1.4058,2.3185;-1.14,-2.8788,2.1487;-1.9257,-2.4103,1.8079;-.7364,-2.2337,2.759;3.9105,1.7396,-.2622;3.1233,2.0933,-.7043;3.5664,1.4347,.5955;-4.7413,.4738,-.7901;-4.551,-.0125,.0289;.4043,-.7391,-.2;-4.2726,-.0638,-1.4497; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF55 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 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Optimization 14H2OBF3OH CONF55 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/CONF55/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.428 1.4059 1.4468 1.4426 1.8227 1.7013 1.7478 0.9893 0.9801 1.8676 0.9841 1.8001 0.9672 0.9797 1.8096 0.9805 0.9623 1.8785 1.8552 1.8198 0.9684 1.7679 0.9678 1.7725 0.9716 0.9695 1.9155 2.0248 0.9844 0.9724 1.8307 0.9681 0.9798 1.8492 0.9882 0.9906 0.986 0.9875 1.7294 1.7576 0.9737 0.982 1.9141 2.1064 0.9851 0.9782 1.9902 0.9762 0.9755 0.9696 0.9731 0.9713 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 18 22 22 23 8 7 7 25 11 11 11 20 20 28 14 12 12 12 31 31 32 34 34 34 35 35 40 37 37 38 10 32 32 40 33 18 26 26 43 36 6 6 46 33 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 38 39 39 39 40 41 42 42 42 44 45 45 45 46 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 27 23 35 35 21 25 26 26 20 28 29 28 29 29 27 31 32 47 32 47 47 35 40 46 40 46 46 38 44 44 36 40 41 41 39 39 43 44 44 42 46 48 48 45 110.0044 107.2647 111.0809 107.619 110.2232 110.5463 112.9461 116.3253 122.1436 114.8764 86.1883 111.6848 101.8417 102.8751 101.552 100.5846 104.787 97.847 111.8086 161.822 160.36 105.1696 109.2666 99.6411 104.2939 101.8502 106.7542 103.6302 110.4827 100.1249 158.0109 102.7631 111.1703 106.0901 158.7998 107.3799 101.3629 103.6522 75.2468 111.7675 99.5736 160.2789 93.1231 103.4156 161.2525 125.5709 119.606 90.3511 107.4027 98.2848 110.1131 104.1155 98.2483 97.8741 102.4978 79.0981 162.8537 104.329 87.0179 102.6269 159.3799 101.1247 99.8366 103.5342 159.4275 160.5117 98.2962 100.9934 103.2449 155.9416 99.1102 102.1629 101.5894 140.279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 14 16 4 24 5 16 30 21 5 5 14 16 4 24 5 16 30 21 5 5 6 7 23 26 29 31 32 35 37 47 6 7 23 26 29 31 32 35 37 47 45 24 21 42 27 30 39 33 36 30 45 24 21 42 27 30 39 33 36 30 2 4 6 1 15 2 6 46 7 17 2 4 6 1 15 2 6 46 7 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.9854 182.905 166.0107 184.2922 166.6168 169.4812 167.5858 180.842 169.6976 169.4101 175.774 188.2957 169.7431 179.5482 189.7665 185.8441 183.7038 187.3092 176.5773 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 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 10 8 8 8 6 15 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 22 23 23 23 7 7 25 25 11 20 29 12 12 31 31 47 47 34 35 46 34 35 40 37 44 37 38 32 41 32 40 26 43 6 48 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 39 39 39 39 42 42 45 45 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 27 30 30 30 28 28 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 33 33 42 42 42 42 28 28 28 39 39 39 39 39 39 40 40 40 46 46 46 38 38 44 44 40 40 41 41 44 44 46 46 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 20 28 29 31 32 47 27 27 12 32 47 12 32 47 27 27 39 39 11 28 29 8 8 34 40 46 34 40 46 43 44 43 44 14 14 14 40 41 40 41 40 41 39 39 39 45 45 45 10 10 42 42 33 33 18 18 36 36 33 33 69.6834 -171.9855 -51.5636 -158.6791 98.4177 -25.5347 79.1312 -23.772 -147.7245 -39.7214 -142.6246 93.4229 -45.1598 69.462 -98.9597 -174.0969 16.7878 24.9879 -50.1493 140.7354 125.7948 50.6575 -118.4577 -23.3244 102.914 -146.6794 117.2139 -116.5477 -6.1411 -154.9471 -28.7087 81.6979 89.2499 -14.2155 -29.4081 -132.8736 -140.5539 115.9806 113.317 10.4871 10.5074 -92.3225 -95.6648 11.1907 12.9022 119.7576 55.5289 -49.0487 -40.5911 65.0474 -91.1999 23.9028 -16.6929 92.7366 43.1167 -156.3176 -47.612 -111.6031 102.3719 -11.1439 79.5131 -30.3974 26.3665 -173.3016 -62.4744 133.3452 -66.3229 44.5043 26.3698 -87.7762 -73.5329 35.2657 -85.744 160.5639 13.3394 30.2959 -82.8119 110.4598 6.5277 -155.3423 -1.99 -105.9221 92.2079 -113.4522 -9.4009 -5.2448 98.8064 126.3086 -126.1535 20.087 -47.3131 -152.2351 154.2157 49.2937 50.7072 -54.2148 -37.3409 69.1904 162.7071 78.6345 -24.3146 -121.3942 40.0317 130.1575 -1.8902 -105.9123 -46.7857 56.3005 54.9208 -49.152 -64.829 36.5167 -65.0846 39.435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00045 0.00056 0.00063 0.00067 0.00085 0.00095 0.00103 0.00112 0.00127 0.00147 0.00176 0.00231 0.00265 0.00274 0.00325 0.00380 0.00414 0.00431 0.00449 0.00484 0.00549 0.00585 0.00655 0.00673 0.00689 0.00740 0.00778 0.00805 0.00869 0.00891 0.00926 0.00994 0.01022 0.01060 0.01078 0.01097 0.01149 0.01168 0.01206 0.01215 0.01285 0.01338 0.01396 0.01401 0.01446 0.01483 0.01513 0.01566 0.01620 0.01643 0.01702 0.01795 0.01798 0.01884 0.01917 0.01942 0.01968 0.02078 0.02172 0.02212 0.02261 0.02277 0.02352 0.02415 0.02471 0.02498 0.02667 0.02679 0.02713 0.02842 0.02970 0.03092 0.03138 0.03436 0.03502 0.03863 0.04035 0.04212 0.04262 0.04539 0.04644 0.04993 0.05039 0.05511 0.05769 0.06081 0.06565 0.06808 0.07050 0.07290 0.07656 0.08007 0.08282 0.08858 0.09083 0.09631 0.09756 0.10129 0.10520 0.11695 0.14433 0.14876 0.17811 0.21465 0.24817 0.26966 0.35839 0.37670 0.38193 0.39316 0.41826 0.42331 0.43021 0.43810 0.45171 0.45630 0.46134 0.46299 0.46417 0.46852 0.46960 0.47179 0.47306 0.48058 0.48526 0.49059 0.49336 0.49540 0.49846 0.50263 0.50556 0.50869 0.51094 0.51185 0.51696 0.52394 0.53889 Angle between quadratic step and forces= 70.26 degrees. 1 2 3 0.00073293 0.00000158 0.00000000 0.00000200 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.69855 2.65676 2.73400 2.72614 3.44447 3.21492 3.30292 1.86949 1.85208 3.52935 1.85974 3.40174 1.82774 1.85146 3.41964 1.85281 1.81846 3.54984 3.50575 3.43901 1.83008 3.34093 1.82889 3.34947 1.83599 1.83213 3.61981 3.82634 1.86026 1.83755 3.45944 1.82943 1.85158 3.49441 1.86740 1.87187 1.86334 1.86601 3.26815 3.32147 1.84006 1.85576 3.61713 3.98055 1.86150 1.84853 3.76096 1.84476 1.84337 1.83232 1.83890 1.83546 1.83576 1.91994 1.87212 1.93873 1.87831 1.92376 1.92940 1.97128 2.03026 2.13181 2.00497 1.50427 1.94927 1.77747 1.79551 1.77242 1.75553 1.82888 1.70775 1.95143 2.82433 2.79881 1.83556 1.90706 1.73907 1.82027 1.77762 1.86321 1.80869 1.92829 1.74751 2.75781 1.79355 1.94029 1.85162 2.77158 1.87413 1.76912 1.80907 1.31330 1.95071 1.73789 2.79739 1.62530 1.80494 2.81439 2.19163 2.08752 1.57692 1.87453 1.71539 1.92184 1.81716 1.71476 1.70822 1.78892 1.38052 2.84233 1.82088 1.51875 1.79118 2.78170 1.76496 1.74248 1.80701 2.78253 2.80146 1.71559 1.76267 1.80196 2.72169 1.72980 1.78308 1.77307 2.44833 2.97989 2.94935 3.19229 2.89743 3.21651 2.90801 2.95800 2.92492 3.15629 2.96178 2.95676 3.06784 3.28638 2.96258 3.13371 3.31205 3.24359 3.20624 3.26916 3.08185 1.21621 -3.00171 -0.89996 -2.76947 1.71771 -0.44567 1.38110 -0.41490 -2.57828 -0.69327 -2.48927 1.63054 -0.78819 1.21234 -1.72717 -3.03856 0.29300 0.43612 -0.87527 2.45630 2.19553 0.88414 -2.06748 -0.40709 1.79619 -2.56004 2.04577 -2.03414 -0.10718 -2.70434 -0.50106 1.42590 1.55770 -0.24811 -0.51327 -2.31908 -2.45313 2.02424 1.97775 0.18303 0.18339 -1.61133 -1.66967 0.19531 0.22519 2.09016 0.96916 -0.85606 -0.70845 1.13529 -1.59174 0.41718 -0.29135 1.61856 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0.2502227 0.1888203 0.1782207 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= 7.68D-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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39303551440 -1471.39303551 1 1.466802689946e+03 -7.782591231726e+03 2.705713154304e+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 76.44% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 7.47D+01 1.48D+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= 5.80D+00 2.41D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 5.29D-02 1.84D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 2.07D-04 1.68D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.97D-07 5.19D-05. 101 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.44D-10 1.67D-06. 6 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.48D-13 3.80D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.74D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 830 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.575 0.802 148.398 -0.151 -1.394 144.173 180.416 0.906 180.656 -0.598 0.092 176.517 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31733.100S Tue Nov 5 20:58:22 2024 -24.55964 -24.55875 -24.55206 -19.05328 -19.04683 -19.04515 -19.04104 -19.04036 -19.03782 -19.03774 -19.03744 -19.03071 -19.02894 -19.02810 -19.02784 -19.02336 -19.02220 -19.02178 -6.76909 -1.11014 -1.06862 -1.06636 -0.95212 -0.94267 -0.93716 -0.93524 -0.93289 -0.93031 -0.92551 -0.92428 -0.92264 -0.91885 -0.91466 -0.91206 -0.90833 -0.90483 -0.89815 -0.49247 -0.46811 -0.46148 -0.45709 -0.45505 -0.45151 -0.44853 -0.44731 -0.44427 -0.44358 -0.43787 -0.43721 -0.43531 -0.43092 -0.43029 -0.42506 -0.41335 -0.40746 -0.36633 -0.35077 -0.34832 -0.34064 -0.33601 -0.33022 -0.32766 -0.32609 -0.32084 -0.31788 -0.31479 -0.31450 -0.30826 -0.30305 -0.30054 -0.29869 -0.29331 -0.28372 -0.28228 -0.28131 -0.26679 -0.25343 -0.24856 -0.24314 -0.24138 -0.24003 -0.23808 -0.23627 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50.02496 50.02588 50.03851 50.04216 50.05030 50.05867 50.05963 50.10033 66.95247 66.96098 66.96731 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 1.089464 -0.471404 -0.416368 -0.421951 -1.091678 0.396051 0.368819 -0.592057 0.260637 -0.641452 0.363427 0.345004 0.252689 -0.672356 0.278646 -0.652773 0.301213 -0.572958 0.292372 0.297657 -0.766566 0.432846 0.256187 -0.648523 0.275941 0.353884 -0.947626 0.472242 0.412470 -0.953940 0.437115 0.452583 -0.733374 0.350023 0.366253 -0.923601 0.425972 0.470540 -0.687468 0.363361 0.335377 -0.630316 0.286079 0.349009 -0.589426 0.296034 0.529759 0.302188 -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 1.089464 -0.471404 -0.416368 -0.421951 -0.561918 0.013584 -0.025336 0.002340 0.017258 0.017070 -0.077533 -0.018699 -0.062915 -0.064242 -0.017099 -0.027088 0.011271 0.004772 0.008795 -1.00000 -5.39785450e-01 9.50505485e-01 -5.00329247e-01 1.56575444e+02 8.01612046e-01 1.48397831e+02 -1.50917213e-01 -1.39436371e+00 1.44173435e+02 -6.5128 -3.0437 -0.0003 -0.0002 0.0005 0.9521 41.3893 47.1704 56.6393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3865 47.1695 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF55/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 CONF55 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 2138.7449950241 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) -0.0626430620 0.000000 1.428014 0.000000 1.405894 2.321499 0.000000 1.446773 2.314887 2.302394 0.000000 1.442613 2.366921 2.336634 2.374722 0.000000 4.361971 5.430816 4.969440 3.232260 4.376833 0.000000 4.131042 3.735764 4.509016 5.484200 3.579394 7.924761 0.000000 3.706725 2.946498 5.036878 3.841015 3.775077 5.847151 4.705792 0.000000 3.065721 2.091529 4.304398 3.322363 3.427697 5.791648 4.375482 0.967198 0.000000 4.882266 6.127325 4.570656 5.423785 4.024574 5.609708 5.987713 7.713588 7.450212 0.000000 4.358012 5.667821 4.242506 4.713036 3.489554 4.657013 5.969846 7.078921 6.861156 0.980465 0.000000 3.643649 3.029047 4.962425 4.031558 3.364958 5.953852 4.007244 0.979749 1.522395 7.171991 6.590596 0.000000 5.682943 6.898111 5.481548 6.195872 4.686982 6.080114 6.461299 8.248844 8.074028 0.962287 1.539128 7.643751 0.000000 3.926199 5.145679 4.302352 2.931684 3.982972 0.980079 7.561098 6.041171 5.856381 4.870008 3.959176 6.085304 5.422021 0.000000 3.142014 4.310611 3.526614 2.040912 3.478249 1.547631 7.010191 5.442912 5.144315 4.999968 4.143675 5.557967 5.671984 0.968436 0.000000 4.507579 4.305445 4.987907 5.787792 3.653968 7.896928 0.984132 4.897672 4.739692 5.728836 5.717892 4.065876 6.072182 7.572684 7.130548 0.000000 4.380583 4.469784 4.687153 5.676703 3.406662 7.613167 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2.733444 3.122522 3.967198 1.822734 2.986371 2.968595 5.932248 2.930350 2.868629 6.263782 5.425778 3.218197 6.854856 3.217302 2.671076 6.052531 6.101581 5.704063 5.692697 5.098845 0.972388 1.528901 0.000000 3.660688 2.945602 3.761672 5.023743 3.776254 7.939795 1.800124 4.716981 4.066195 6.526053 6.477018 4.346552 7.196159 7.510040 6.786719 2.770967 3.082434 6.308108 5.490056 6.416230 6.335748 5.855584 5.829000 0.000000 2.912406 2.012274 3.206108 4.191870 3.250747 7.200656 2.284460 3.949606 3.213098 6.458561 6.273048 3.707098 7.175209 6.820388 6.052033 3.155659 3.469215 6.239523 5.505258 6.224783 5.507375 5.028564 4.974155 0.968094 0.000000 3.572609 3.177654 3.326564 4.983547 3.715552 7.840764 2.212575 5.370481 4.675768 5.958772 6.004891 5.000220 6.671466 7.303258 6.597065 3.086456 3.096841 6.196119 5.324699 6.260330 6.644350 6.292364 6.037326 0.979812 1.531342 0.000000 3.598217 4.865930 4.040843 3.585062 2.690039 3.164358 5.840586 5.712058 5.633771 2.803433 1.855164 5.313463 3.186718 2.722291 2.950028 5.589830 5.061142 2.946258 3.105693 2.024813 4.193893 4.771399 3.817234 6.340216 5.912381 6.109848 0.000000 3.667905 4.989013 4.067641 3.288001 3.112868 2.286844 6.527452 5.884844 5.769274 3.375249 2.403712 5.642033 3.827164 1.767944 2.153365 6.372940 5.888746 3.914696 4.090931 2.973792 4.006213 4.728928 3.559748 6.820857 6.293167 6.579893 0.988185 0.000000 2.674359 3.903047 3.241237 2.880756 1.701262 3.380975 4.982212 4.912953 4.755704 3.058723 2.243676 4.512898 3.605032 2.930430 2.828910 4.824181 4.366838 3.046058 2.957812 2.302087 3.732914 4.171295 3.259202 5.391204 4.931723 5.202993 0.990553 1.553035 0.000000 3.644471 3.505976 4.781896 4.381294 2.707489 6.020527 3.043416 2.762294 3.012306 5.895589 5.434814 1.819845 6.243037 5.994519 5.618775 2.732613 3.096117 3.921200 3.652687 4.044931 3.824838 3.357000 3.894895 4.037319 3.691316 4.521905 4.431305 5.042508 3.686148 0.000000 3.921670 3.720910 4.854457 4.906810 2.959308 6.748790 2.196941 3.455902 3.548856 5.825706 5.521661 2.524241 6.161077 6.613066 6.212068 1.772463 2.251057 3.924252 3.464405 4.219372 4.740705 4.267337 4.705187 3.489008 3.370993 3.972895 4.830708 5.536370 4.063243 0.986038 0.000000 4.296714 4.364350 5.429731 4.880247 3.176426 5.990861 3.761390 3.376734 3.792672 5.846466 5.353871 2.462206 6.054898 6.037999 5.814573 3.236247 3.472707 3.410464 3.360349 3.599620 3.966247 3.627181 4.188617 4.938772 4.641769 5.359524 4.281876 4.953126 3.718108 0.987451 1.590519 0.000000 4.707522 5.431939 5.802781 4.333284 3.847984 3.384813 6.557060 4.633985 5.041920 5.560495 4.683412 4.306597 5.708449 3.791334 4.036065 6.180957 6.050237 3.870515 4.387522 3.295947 2.796407 3.342417 3.188849 7.268852 6.695915 7.429523 2.927979 3.074463 3.033483 3.891788 4.710126 3.390268 0.000000 4.273679 5.200689 5.210628 3.992351 3.333205 3.065388 6.260264 4.949901 5.195625 4.611686 3.719440 4.571998 4.783725 3.243234 3.533656 5.897530 5.628784 3.273412 3.754268 2.546290 3.151282 3.748298 3.255376 6.943699 6.414800 6.983620 1.969735 2.202762 2.208255 3.925117 4.622860 3.503138 0.973718 0.000000 4.111126 4.692149 5.321885 3.652930 3.458467 3.211878 6.208772 3.764239 4.161233 5.870619 4.989291 3.563982 6.158824 3.649924 3.680011 5.955774 5.927730 4.371446 4.711897 3.818372 1.830656 2.371075 2.298598 6.745722 6.088875 6.969942 3.180652 3.226060 3.013307 3.502944 4.404085 3.209042 0.982025 1.542368 0.000000 3.743292 4.473813 3.673067 4.895785 2.727705 6.416828 3.213010 6.040369 5.725725 2.815187 2.998935 5.362568 3.298238 5.822423 5.551003 2.996783 2.120793 3.029501 2.113683 3.140974 6.160659 6.188997 5.677491 3.984611 4.121356 3.546735 3.613971 4.411426 3.082474 3.952413 3.532461 4.191736 5.543088 4.834540 5.551897 0.000000 2.796262 3.587879 2.920319 3.938034 1.747830 5.630909 3.072758 5.185790 4.844872 3.043506 2.923778 4.578254 3.654655 5.075654 4.724477 2.987236 2.327031 3.117926 2.337174 3.022553 5.231247 5.265669 4.714091 3.640581 3.556854 3.303250 3.079192 3.796319 2.356662 3.346970 3.107029 3.686828 4.881411 4.207635 4.770762 0.985064 0.000000 4.081288 5.036855 3.841723 5.061972 3.117110 6.199515 4.185165 6.696305 6.380840 1.878495 2.234495 6.064242 2.407872 5.527504 5.369008 3.962571 3.068277 2.987723 2.214341 2.939774 6.451205 6.619627 5.929365 4.830507 4.911906 4.294013 3.290243 4.055110 2.984231 4.683379 4.380007 4.817303 5.615973 4.796682 5.731177 0.978203 1.550545 0.000000 5.488983 5.856666 6.556302 5.834024 4.220762 6.018571 5.246658 4.785703 5.311684 5.845685 5.312617 3.986432 5.800283 6.168324 6.220897 4.547484 4.553549 2.853724 3.293553 3.089164 4.577234 4.516358 4.955207 6.553057 6.291547 6.854633 4.209636 4.916131 4.041983 2.731183 3.196191 1.757646 2.848782 3.054208 3.169896 4.877724 4.538429 5.252406 0.000000 5.267894 5.746541 6.383730 5.378111 4.092383 5.197451 5.753732 4.638339 5.177154 5.781518 5.114983 3.981250 5.779354 5.441565 5.562194 5.160238 5.124909 3.094207 3.632557 3.025565 3.912431 4.011090 4.349780 6.870787 6.488134 7.139640 3.756097 4.324083 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3.149696 3.224061 7.979059 7.952890 6.493866 6.812062 5.758892 2.023647 2.939039 2.372386 8.140688 7.319054 8.315413 4.434124 3.907256 4.397440 5.564275 6.480193 5.480177 2.916186 3.282260 2.396576 7.325061 6.451014 7.374113 5.539445 4.650311 5.909813 8.463159 7.740048 8.238853 0.971442 1.505392 4.887902 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:.4801,-1.2052,-1.2703;1.0216,-2.3893,-.6839;1.2542,-.8202,-2.3789;-.844,-1.532,-1.753;.4177,-.1317,-.3086;-3.6107,.1207,-2.0012;3.425,-.6267,1.5684;-.5194,-3.1899,1.6965;.033,-3.3115,.9119;.7275,3.6576,-1.6286;-.0762,3.1111,-1.4991;-.1274,-2.3975,2.1188;.5466,4.4762,-1.1562;-2.848,.4703,-2.5078;-2.2238,-.2677,-2.5674;3.0957,.0806,2.1683;3.0511,.868,1.6074;.031,3.1164,1.5425;.8878,2.7657,1.2478;-.5683,2.8991,.812;-2.5795,-1.9142,.395;-2.0185,-2.476,.9771;-2.0377,-1.8286,-.4079;3.7537,-1.8099,.2522;2.9059,-2.2012,-.0033;3.9675,-1.2131,-.4949;-1.2849,1.8938,-.7929;-1.9159,1.5642,-1.4783;-.6786,1.1238,-.6495;.4814,-.6966,2.3385;1.425,-.436,2.4573;-.0701,-.0405,2.8288;-2.9878,.7091,1.2734;-2.4795,1.2271,.6243;-2.7509,-.2229,1.0743;2.2593,1.8682,-.0868;1.6398,1.1152,-.2262;1.9348,2.5641,-.6929;-1.1318,1.2536,3.3649;-1.9237,1.0858,2.8192;-.7065,2.012,2.9229;3.8795,.1315,-1.7612;3.0824,-.1662,-2.2262;3.558,.8744,-1.221;-4.7924,-.4847,-.6877;-4.5821,.153,.0141;.3595,-.4216,.6355;-4.3466,-1.2849,-.3643; 0.2502227 0.1888203 0.1782207 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= 7.68D-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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39303551436 -1471.39303551 1 1.466802678558e+03 -7.782591228304e+03 2.705713162270e+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. PT213.700S Tue Nov 5 20:58:49 2024 -24.55964 -24.55875 -24.55206 -19.05328 -19.04683 -19.04515 -19.04104 -19.04036 -19.03782 -19.03774 -19.03744 -19.03071 -19.02894 -19.02810 -19.02784 -19.02336 -19.02220 -19.02178 -6.76909 -1.11014 -1.06862 -1.06636 -0.95212 -0.94267 -0.93716 -0.93524 -0.93289 -0.93031 -0.92551 -0.92428 -0.92264 -0.91885 -0.91466 -0.91206 -0.90833 -0.90483 -0.89815 -0.49247 -0.46811 -0.46148 -0.45709 -0.45505 -0.45151 -0.44853 -0.44731 -0.44427 -0.44358 -0.43787 -0.43721 -0.43531 -0.43092 -0.43029 -0.42506 -0.41335 -0.40746 -0.36633 -0.35077 -0.34832 -0.34064 -0.33601 -0.33022 -0.32766 -0.32609 -0.32084 -0.31788 -0.31479 -0.31450 -0.30826 -0.30305 -0.30054 -0.29869 -0.29331 -0.28372 -0.28228 -0.28131 -0.26679 -0.25343 -0.24856 -0.24314 -0.24138 -0.24003 -0.23808 -0.23627 -0.23373 -0.23306 -0.22822 -0.22701 -0.22228 -0.22059 -0.21637 -0.21335 0.07403 0.09802 0.10462 0.11395 0.12858 0.14189 0.14295 0.15243 0.15519 0.17057 0.18314 0.18479 0.18843 0.19522 0.19656 0.20010 0.20201 0.21393 0.21783 0.22799 0.22867 0.23210 0.23383 0.23609 0.24171 0.24363 0.25035 0.25242 0.25405 0.25873 0.26085 0.26968 0.27203 0.27692 0.27840 0.28147 0.28414 0.28602 0.29168 0.29393 0.29859 0.30016 0.30247 0.30486 0.30773 0.31039 0.31203 0.31452 0.31992 0.32405 0.32789 0.32892 0.33194 0.33520 0.33579 0.33952 0.34243 0.34453 0.34715 0.34858 0.35024 0.35403 0.35475 0.35744 0.36318 0.36446 0.36685 0.36894 0.37551 0.37614 0.38095 0.38698 0.39127 0.39458 0.39711 0.41031 0.42072 0.42958 0.43801 0.44349 0.45110 0.45322 0.46033 0.47127 0.47966 0.48190 0.49559 0.50289 0.51457 0.52144 0.53349 0.53560 0.54600 0.54926 0.56015 0.56296 0.57160 0.57753 0.58332 0.58706 0.59380 0.59779 0.60433 0.61014 0.61566 0.61684 0.61963 0.62135 0.62966 0.63682 0.63961 0.64775 0.65383 0.65926 0.66553 0.66716 0.67476 0.68022 0.68346 0.68750 0.69903 0.70574 0.70858 0.71236 0.72103 0.72439 0.73125 0.73858 0.73930 0.74356 0.74884 0.75056 0.76362 0.77118 0.78320 0.78987 0.79487 0.80817 0.81726 0.84134 0.86950 0.92508 1.02766 1.03517 1.04193 1.04983 1.05089 1.06333 1.06508 1.06663 1.06742 1.07531 1.08357 1.09079 1.09338 1.10027 1.10495 1.11140 1.11478 1.12161 1.12702 1.12882 1.13511 1.13736 1.14179 1.15132 1.15797 1.16304 1.16556 1.17078 1.17468 1.18028 1.18595 1.19198 1.19577 1.20558 1.20769 1.21493 1.22854 1.23454 1.24125 1.24812 1.26077 1.27915 1.28684 1.30364 1.30649 1.32203 1.32909 1.33759 1.36093 1.36593 1.36881 1.38002 1.38378 1.38761 1.39593 1.39993 1.40272 1.41442 1.41872 1.41999 1.42812 1.43876 1.45084 1.45913 1.46290 1.46664 1.47203 1.47508 1.48243 1.48506 1.49187 1.50500 1.50832 1.51574 1.52491 1.52598 1.52999 1.53411 1.54024 1.54414 1.54931 1.55202 1.56613 1.57430 1.58716 1.58986 1.59654 1.59976 1.60880 1.61697 1.61844 1.62952 1.63861 1.65086 1.65306 1.66182 1.66640 1.67353 1.67842 1.68817 1.69761 1.70120 1.71261 1.72569 1.72826 1.73382 1.74281 1.74826 1.76388 1.77172 1.78124 1.79215 1.79552 1.80494 1.80780 1.81982 1.83219 1.83888 1.85016 1.85990 1.86471 1.87159 1.87725 1.88596 1.89383 1.89586 1.90529 1.93147 1.95265 1.95488 1.97053 2.03807 2.10317 2.15109 2.18321 2.19534 2.20891 2.22185 2.24116 2.25323 2.26333 2.27576 2.28138 2.28861 2.29920 2.31232 2.33698 2.35324 2.36627 2.36994 2.37392 2.39035 2.39816 2.40435 2.42074 2.42404 2.44374 2.44912 2.45865 2.46898 2.48833 2.48934 2.50995 2.52356 2.54058 2.56780 2.60980 2.64733 2.69580 2.70222 2.71358 2.73142 2.73497 2.74642 2.76889 2.77854 2.78363 2.78899 2.80426 2.81866 2.82039 2.83031 2.83314 2.84867 2.86635 2.87022 2.88109 2.90065 2.90941 2.91863 2.93529 2.94634 2.96202 2.96822 3.01834 3.06582 3.16373 3.16695 3.17454 3.18082 3.18711 3.19151 3.19542 3.20071 3.20663 3.20971 3.21358 3.21483 3.21967 3.22167 3.22970 3.23267 3.23579 3.24062 3.24231 3.24885 3.25066 3.25734 3.26418 3.27158 3.27796 3.28204 3.28394 3.29258 3.30267 3.31741 3.32442 3.38960 3.40707 3.40877 3.41955 3.42181 3.43841 3.44521 3.45179 3.45678 3.46503 3.46571 3.48095 3.49303 3.50839 3.66637 3.76655 3.77771 3.78446 3.79506 3.80194 3.80886 3.81331 3.81895 3.83091 3.83781 3.85476 3.88165 3.88695 3.89865 3.90533 3.92254 3.92470 3.93124 3.94654 3.95826 3.97618 3.98252 3.98709 4.00292 4.00701 4.00833 4.01986 4.02526 4.02752 4.02778 4.04010 4.04443 4.05068 4.06148 4.07727 4.08856 4.09804 4.13640 4.18516 4.31526 4.32337 4.48800 4.75121 4.76033 5.09959 5.10991 5.11887 5.12145 5.12473 5.12966 5.14421 5.15786 5.16342 5.16656 5.21131 5.23307 5.24843 5.28293 5.34854 5.45630 5.46443 5.46803 5.48425 5.49423 5.50953 5.51632 5.52708 5.53643 5.55625 5.57134 5.58605 5.59366 5.59691 5.63683 5.69951 5.71960 5.73396 5.75268 5.75773 5.76169 5.77069 5.77272 5.78769 5.79555 5.80300 5.81335 5.82010 5.85776 5.87958 6.47045 6.50028 6.52940 6.54454 6.56060 6.57262 6.64377 6.74286 6.79457 14.68485 49.96292 49.99276 49.99403 50.00504 50.01149 50.01492 50.01965 50.02496 50.02588 50.03851 50.04216 50.05030 50.05867 50.05963 50.10033 66.95247 66.96098 66.96731 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 1.089463 -0.471404 -0.416368 -0.421951 -1.091677 0.396051 0.368818 -0.592057 0.260637 -0.641452 0.363426 0.345004 0.252689 -0.672356 0.278646 -0.652773 0.301213 -0.572958 0.292371 0.297657 -0.766566 0.432846 0.256187 -0.648524 0.275941 0.353884 -0.947626 0.472241 0.412470 -0.953940 0.437115 0.452583 -0.733374 0.350022 0.366253 -0.923601 0.425972 0.470540 -0.687468 0.363361 0.335377 -0.630316 0.286079 0.349009 -0.589426 0.296033 0.529759 0.302188 -1.00000 -1.3720 2.4159 -1.2717 3.0556 -185.2840 -144.6505 -168.7116 3.6410 -0.8556 1.2480 -19.0687 21.5649 -2.4962 3.6410 -0.8556 1.2480 -4.8577 42.9682 -46.7396 -7.1533 28.1924 24.7766 2.4592 -31.0121 -31.7567 7.8132 -5505.8763 -2613.8003 -2625.8502 66.2573 -115.4661 -10.6175 54.2825 -7.7649 6.4201 -1195.6159 -1316.3353 -965.3697 33.0964 42.5732 25.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF55 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3930355 RMSD=2.184e-09 Dipole=-0.5666952,0.749727,0.7496165 Quadrupole=-14.3079416,-0.8586004,15.166542,1.1778354,1.5378259,4.2245429 PG=C01 [X(B1F3H29O15)] 0 0.5510676423 0.860018819 -1.49688264 0 1.1262341032 -0.0395547573 -2.4451305964 0 1.3153407597 2.0379270034 -1.4264727584 0 -0.762073235 1.2186555714 -1.986977036 0 0.4555741694 0.2488737905 -0.1936113602 0 -3.5757573649 1.9142534486 -0.5563014228 0 3.4730454094 -1.6702509135 -0.0390464007 0 -0.3944305298 -2.5603423504 -2.5678493516 0 0.1625849352 -1.8405144071 -2.8950407402 0 0.6559449628 2.60893763 3.0601786796 0 -0.1315102308 2.3215941958 2.5515933133 0 -0.026628274 -2.7330637833 -1.6763359949 0 0.4502623442 2.3917906472 3.9748036253 0 -2.8228719296 2.5055395412 -0.3463037901 0 -2.1770580293 2.3538464852 -1.05184037 0 3.1220780676 -2.0425811475 0.8016133715 0 3.0553145855 -1.2785229082 1.3918704934 0 -0.0295365081 -0.5880898089 3.4382500114 0 0.8376759832 -0.4013243948 3.0420161188 0 -0.620966058 0.0443650368 3.0021458504 0 -2.4890824193 -0.9602730995 -1.7820184946 0 -1.9127223518 -1.6758094686 -2.1353932569 0 -1.9487200661 -0.1630999159 -1.9164160208 0 3.8386114476 -0.7495303273 -1.542070836 0 3.0030814019 -0.6237951868 -2.0146026272 0 4.0359567695 0.1395470451 -1.1806457447 0 -1.3051170539 1.285618956 1.5560847642 0 -1.9249570633 1.8422702446 1.0246265506 0 -0.6765787344 0.9301427259 0.8780200878 0 0.5315764831 -2.448113119 0.0321857162 0 1.4668319357 -2.480046878 0.342909004 0 -0.0398686426 -2.7318826044 0.7858337112 0 -2.9757612885 -1.046534174 0.9703617245 0 -2.4818573757 -0.2719462989 1.2931619986 0 -2.7112404253 -1.1234487595 0.0277666953 0 2.2371733575 0.626799531 1.8370173354 0 1.6403059918 0.5385060433 1.0583610775 0 1.8933085932 1.4057539064 2.3185433548 0 -1.1400493928 -2.878829391 2.1486717192 0 -1.9257254874 -2.4102870874 1.8078567374 0 -0.7364353624 -2.2337240486 2.7589811381 0 3.9104675604 1.7395667422 -0.2621751377 0 3.1233104947 2.0932900298 -0.7042504257 0 3.5664215514 1.4347035348 0.5955061593 0 -4.7413102619 0.4737851457 -0.7900823201 0 -4.5510026798 -0.0125104406 0.0288779864 0 0.4043379578 -0.7390699694 -0.1999918669 0 -4.2726163222 -0.0637846896 -1.449661322 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:.5511,.86,-1.4969;1.1262,-.0396,-2.4451;1.3153,2.0379,-1.4265;-.7621,1.2187,-1.987;.4556,.2489,-.1936;-3.5758,1.9143,-.5563;3.473,-1.6703,-.039;-.3944,-2.5603,-2.5678;.1626,-1.8405,-2.895;.6559,2.6089,3.0602;-.1315,2.3216,2.5516;-.0266,-2.7331,-1.6763;.4503,2.3918,3.9748;-2.8229,2.5055,-.3463;-2.1771,2.3538,-1.0518;3.1221,-2.0426,.8016;3.0553,-1.2785,1.3919;-.0295,-.5881,3.4383;.8377,-.4013,3.042;-.621,.0444,3.0021;-2.4891,-.9603,-1.782;-1.9127,-1.6758,-2.1354;-1.9487,-.1631,-1.9164;3.8386,-.7495,-1.5421;3.0031,-.6238,-2.0146;4.036,.1395,-1.1806;-1.3051,1.2856,1.5561;-1.925,1.8423,1.0246;-.6766,.9301,.878;.5316,-2.4481,.0322;1.4668,-2.48,.3429;-.0399,-2.7319,.7858;-2.9758,-1.0465,.9704;-2.4819,-.2719,1.2932;-2.7112,-1.1234,.0278;2.2372,.6268,1.837;1.6403,.5385,1.0584;1.8933,1.4058,2.3185;-1.14,-2.8788,2.1487;-1.9257,-2.4103,1.8079;-.7364,-2.2337,2.759;3.9105,1.7396,-.2622;3.1233,2.0933,-.7043;3.5664,1.4347,.5955;-4.7413,.4738,-.7901;-4.551,-.0125,.0289;.4043,-.7391,-.2;-4.2726,-.0638,-1.4497; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF55/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 CONF55 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 2138.7449950241 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) -0.0626430620 0.000000 1.428014 0.000000 1.405894 2.321499 0.000000 1.446773 2.314887 2.302394 0.000000 1.442613 2.366921 2.336634 2.374722 0.000000 4.361971 5.430816 4.969440 3.232260 4.376833 0.000000 4.131042 3.735764 4.509016 5.484200 3.579394 7.924761 0.000000 3.706725 2.946498 5.036878 3.841015 3.775077 5.847151 4.705792 0.000000 3.065721 2.091529 4.304398 3.322363 3.427697 5.791648 4.375482 0.967198 0.000000 4.882266 6.127325 4.570656 5.423785 4.024574 5.609708 5.987713 7.713588 7.450212 0.000000 4.358012 5.667821 4.242506 4.713036 3.489554 4.657013 5.969846 7.078921 6.861156 0.980465 0.000000 3.643649 3.029047 4.962425 4.031558 3.364958 5.953852 4.007244 0.979749 1.522395 7.171991 6.590596 0.000000 5.682943 6.898111 5.481548 6.195872 4.686982 6.080114 6.461299 8.248844 8.074028 0.962287 1.539128 7.643751 0.000000 3.926199 5.145679 4.302352 2.931684 3.982972 0.980079 7.561098 6.041171 5.856381 4.870008 3.959176 6.085304 5.422021 0.000000 3.142014 4.310611 3.526614 2.040912 3.478249 1.547631 7.010191 5.442912 5.144315 4.999968 4.143675 5.557967 5.671984 0.968436 0.000000 4.507579 4.305445 4.987907 5.787792 3.653968 7.896928 0.984132 4.897672 4.739692 5.728836 5.717892 4.065876 6.072182 7.572684 7.130548 0.000000 4.380583 4.469784 4.687153 5.676703 3.406662 7.613167 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2.733444 3.122522 3.967198 1.822734 2.986371 2.968595 5.932248 2.930350 2.868629 6.263782 5.425778 3.218197 6.854856 3.217302 2.671076 6.052531 6.101581 5.704063 5.692697 5.098845 0.972388 1.528901 0.000000 3.660688 2.945602 3.761672 5.023743 3.776254 7.939795 1.800124 4.716981 4.066195 6.526053 6.477018 4.346552 7.196159 7.510040 6.786719 2.770967 3.082434 6.308108 5.490056 6.416230 6.335748 5.855584 5.829000 0.000000 2.912406 2.012274 3.206108 4.191870 3.250747 7.200656 2.284460 3.949606 3.213098 6.458561 6.273048 3.707098 7.175209 6.820388 6.052033 3.155659 3.469215 6.239523 5.505258 6.224783 5.507375 5.028564 4.974155 0.968094 0.000000 3.572609 3.177654 3.326564 4.983547 3.715552 7.840764 2.212575 5.370481 4.675768 5.958772 6.004891 5.000220 6.671466 7.303258 6.597065 3.086456 3.096841 6.196119 5.324699 6.260330 6.644350 6.292364 6.037326 0.979812 1.531342 0.000000 3.598217 4.865930 4.040843 3.585062 2.690039 3.164358 5.840586 5.712058 5.633771 2.803433 1.855164 5.313463 3.186718 2.722291 2.950028 5.589830 5.061142 2.946258 3.105693 2.024813 4.193893 4.771399 3.817234 6.340216 5.912381 6.109848 0.000000 3.667905 4.989013 4.067641 3.288001 3.112868 2.286844 6.527452 5.884844 5.769274 3.375249 2.403712 5.642033 3.827164 1.767944 2.153365 6.372940 5.888746 3.914696 4.090931 2.973792 4.006213 4.728928 3.559748 6.820857 6.293167 6.579893 0.988185 0.000000 2.674359 3.903047 3.241237 2.880756 1.701262 3.380975 4.982212 4.912953 4.755704 3.058723 2.243676 4.512898 3.605032 2.930430 2.828910 4.824181 4.366838 3.046058 2.957812 2.302087 3.732914 4.171295 3.259202 5.391204 4.931723 5.202993 0.990553 1.553035 0.000000 3.644471 3.505976 4.781896 4.381294 2.707489 6.020527 3.043416 2.762294 3.012306 5.895589 5.434814 1.819845 6.243037 5.994519 5.618775 2.732613 3.096117 3.921200 3.652687 4.044931 3.824838 3.357000 3.894895 4.037319 3.691316 4.521905 4.431305 5.042508 3.686148 0.000000 3.921670 3.720910 4.854457 4.906810 2.959308 6.748790 2.196941 3.455902 3.548856 5.825706 5.521661 2.524241 6.161077 6.613066 6.212068 1.772463 2.251057 3.924252 3.464405 4.219372 4.740705 4.267337 4.705187 3.489008 3.370993 3.972895 4.830708 5.536370 4.063243 0.986038 0.000000 4.296714 4.364350 5.429731 4.880247 3.176426 5.990861 3.761390 3.376734 3.792672 5.846466 5.353871 2.462206 6.054898 6.037999 5.814573 3.236247 3.472707 3.410464 3.360349 3.599620 3.966247 3.627181 4.188617 4.938772 4.641769 5.359524 4.281876 4.953126 3.718108 0.987451 1.590519 0.000000 4.707522 5.431939 5.802781 4.333284 3.847984 3.384813 6.557060 4.633985 5.041920 5.560495 4.683412 4.306597 5.708449 3.791334 4.036065 6.180957 6.050237 3.870515 4.387522 3.295947 2.796407 3.342417 3.188849 7.268852 6.695915 7.429523 2.927979 3.074463 3.033483 3.891788 4.710126 3.390268 0.000000 4.273679 5.200689 5.210628 3.992351 3.333205 3.065388 6.260264 4.949901 5.195625 4.611686 3.719440 4.571998 4.783725 3.243234 3.533656 5.897530 5.628784 3.273412 3.754268 2.546290 3.151282 3.748298 3.255376 6.943699 6.414800 6.983620 1.969735 2.202762 2.208255 3.925117 4.622860 3.503138 0.973718 0.000000 4.111126 4.692149 5.321885 3.652930 3.458467 3.211878 6.208772 3.764239 4.161233 5.870619 4.989291 3.563982 6.158824 3.649924 3.680011 5.955774 5.927730 4.371446 4.711897 3.818372 1.830656 2.371075 2.298598 6.745722 6.088875 6.969942 3.180652 3.226060 3.013307 3.502944 4.404085 3.209042 0.982025 1.542368 0.000000 3.743292 4.473813 3.673067 4.895785 2.727705 6.416828 3.213010 6.040369 5.725725 2.815187 2.998935 5.362568 3.298238 5.822423 5.551003 2.996783 2.120793 3.029501 2.113683 3.140974 6.160659 6.188997 5.677491 3.984611 4.121356 3.546735 3.613971 4.411426 3.082474 3.952413 3.532461 4.191736 5.543088 4.834540 5.551897 0.000000 2.796262 3.587879 2.920319 3.938034 1.747830 5.630909 3.072758 5.185790 4.844872 3.043506 2.923778 4.578254 3.654655 5.075654 4.724477 2.987236 2.327031 3.117926 2.337174 3.022553 5.231247 5.265669 4.714091 3.640581 3.556854 3.303250 3.079192 3.796319 2.356662 3.346970 3.107029 3.686828 4.881411 4.207635 4.770762 0.985064 0.000000 4.081288 5.036855 3.841723 5.061972 3.117110 6.199515 4.185165 6.696305 6.380840 1.878495 2.234495 6.064242 2.407872 5.527504 5.369008 3.962571 3.068277 2.987723 2.214341 2.939774 6.451205 6.619627 5.929365 4.830507 4.911906 4.294013 3.290243 4.055110 2.984231 4.683379 4.380007 4.817303 5.615973 4.796682 5.731177 0.978203 1.550545 0.000000 5.488983 5.856666 6.556302 5.834024 4.220762 6.018571 5.246658 4.785703 5.311684 5.845685 5.312617 3.986432 5.800283 6.168324 6.220897 4.547484 4.553549 2.853724 3.293553 3.089164 4.577234 4.516358 4.955207 6.553057 6.291547 6.854633 4.209636 4.916131 4.041983 2.731183 3.196191 1.757646 2.848782 3.054208 3.169896 4.877724 4.538429 5.252406 0.000000 5.267894 5.746541 6.383730 5.378111 4.092383 5.197451 5.753732 4.638339 5.177154 5.781518 5.114983 3.981250 5.779354 5.441565 5.562194 5.160238 5.124909 3.094207 3.632557 3.025565 3.912431 4.011090 4.349780 6.870787 6.488134 7.139640 3.756097 4.324083 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3.149696 3.224061 7.979059 7.952890 6.493866 6.812062 5.758892 2.023647 2.939039 2.372386 8.140688 7.319054 8.315413 4.434124 3.907256 4.397440 5.564275 6.480193 5.480177 2.916186 3.282260 2.396576 7.325061 6.451014 7.374113 5.539445 4.650311 5.909813 8.463159 7.740048 8.238853 0.971442 1.505392 4.887902 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:.4801,-1.2052,-1.2703;1.0216,-2.3893,-.6839;1.2542,-.8202,-2.3789;-.844,-1.532,-1.753;.4177,-.1317,-.3086;-3.6107,.1207,-2.0012;3.425,-.6267,1.5684;-.5194,-3.1899,1.6965;.033,-3.3115,.9119;.7275,3.6576,-1.6286;-.0762,3.1111,-1.4991;-.1274,-2.3975,2.1188;.5466,4.4762,-1.1562;-2.848,.4703,-2.5078;-2.2238,-.2677,-2.5674;3.0957,.0806,2.1683;3.0511,.868,1.6074;.031,3.1164,1.5425;.8878,2.7657,1.2478;-.5683,2.8991,.812;-2.5795,-1.9142,.395;-2.0185,-2.476,.9771;-2.0377,-1.8286,-.4079;3.7537,-1.8099,.2522;2.9059,-2.2012,-.0033;3.9675,-1.2131,-.4949;-1.2849,1.8938,-.7929;-1.9159,1.5642,-1.4783;-.6786,1.1238,-.6495;.4814,-.6966,2.3385;1.425,-.436,2.4573;-.0701,-.0405,2.8288;-2.9878,.7091,1.2734;-2.4795,1.2271,.6243;-2.7509,-.2229,1.0743;2.2593,1.8682,-.0868;1.6398,1.1152,-.2262;1.9348,2.5641,-.6929;-1.1318,1.2536,3.3649;-1.9237,1.0858,2.8192;-.7065,2.012,2.9229;3.8795,.1315,-1.7612;3.0824,-.1662,-2.2262;3.558,.8744,-1.221;-4.7924,-.4847,-.6877;-4.5821,.153,.0141;.3595,-.4216,.6355;-4.3466,-1.2849,-.3643; 0.2502227 0.1888203 0.1782207 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= 7.68D-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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39303551436 -1471.39303551 1 1.466802678558e+03 -7.782591228304e+03 2.705713162270e+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. PT36931.200S Tue Nov 5 22:26:59 2024 -24.55964 -24.55875 -24.55206 -19.05328 -19.04683 -19.04515 -19.04104 -19.04036 -19.03782 -19.03774 -19.03744 -19.03071 -19.02894 -19.02810 -19.02784 -19.02336 -19.02220 -19.02178 -6.76909 -1.11014 -1.06862 -1.06636 -0.95212 -0.94267 -0.93716 -0.93524 -0.93289 -0.93031 -0.92551 -0.92428 -0.92264 -0.91885 -0.91466 -0.91206 -0.90833 -0.90483 -0.89815 -0.49247 -0.46811 -0.46148 -0.45709 -0.45505 -0.45151 -0.44853 -0.44731 -0.44427 -0.44358 -0.43787 -0.43721 -0.43531 -0.43092 -0.43029 -0.42506 -0.41335 -0.40746 -0.36633 -0.35077 -0.34832 -0.34064 -0.33601 -0.33022 -0.32766 -0.32609 -0.32084 -0.31788 -0.31479 -0.31450 -0.30826 -0.30305 -0.30054 -0.29869 -0.29331 -0.28372 -0.28228 -0.28131 -0.26679 -0.25343 -0.24856 -0.24314 -0.24138 -0.24003 -0.23808 -0.23627 -0.23373 -0.23306 -0.22822 -0.22701 -0.22228 -0.22059 -0.21637 -0.21335 0.07403 0.09802 0.10462 0.11395 0.12858 0.14189 0.14295 0.15243 0.15519 0.17057 0.18314 0.18479 0.18843 0.19522 0.19656 0.20010 0.20201 0.21393 0.21783 0.22799 0.22867 0.23210 0.23383 0.23609 0.24171 0.24363 0.25035 0.25242 0.25405 0.25873 0.26085 0.26968 0.27203 0.27692 0.27840 0.28147 0.28414 0.28602 0.29168 0.29393 0.29859 0.30016 0.30247 0.30486 0.30773 0.31039 0.31203 0.31452 0.31992 0.32405 0.32789 0.32892 0.33194 0.33520 0.33579 0.33952 0.34243 0.34453 0.34715 0.34858 0.35024 0.35403 0.35475 0.35744 0.36318 0.36446 0.36685 0.36894 0.37551 0.37614 0.38095 0.38698 0.39127 0.39458 0.39711 0.41031 0.42072 0.42958 0.43801 0.44349 0.45110 0.45322 0.46033 0.47127 0.47966 0.48190 0.49559 0.50289 0.51457 0.52144 0.53349 0.53560 0.54600 0.54926 0.56015 0.56296 0.57160 0.57753 0.58332 0.58706 0.59380 0.59779 0.60433 0.61014 0.61566 0.61684 0.61963 0.62135 0.62966 0.63682 0.63961 0.64775 0.65383 0.65926 0.66553 0.66716 0.67476 0.68022 0.68346 0.68750 0.69903 0.70574 0.70858 0.71236 0.72103 0.72439 0.73125 0.73858 0.73930 0.74356 0.74884 0.75056 0.76362 0.77118 0.78320 0.78987 0.79487 0.80817 0.81726 0.84134 0.86950 0.92508 1.02766 1.03517 1.04193 1.04983 1.05089 1.06333 1.06508 1.06663 1.06742 1.07531 1.08357 1.09079 1.09338 1.10027 1.10495 1.11140 1.11478 1.12161 1.12702 1.12882 1.13511 1.13736 1.14179 1.15132 1.15797 1.16304 1.16556 1.17078 1.17468 1.18028 1.18595 1.19198 1.19577 1.20558 1.20769 1.21493 1.22854 1.23454 1.24125 1.24812 1.26077 1.27915 1.28684 1.30364 1.30649 1.32203 1.32909 1.33759 1.36093 1.36593 1.36881 1.38002 1.38378 1.38761 1.39593 1.39993 1.40272 1.41442 1.41872 1.41999 1.42812 1.43876 1.45084 1.45913 1.46290 1.46664 1.47203 1.47508 1.48243 1.48506 1.49187 1.50500 1.50832 1.51574 1.52491 1.52598 1.52999 1.53411 1.54024 1.54414 1.54931 1.55202 1.56613 1.57430 1.58716 1.58986 1.59654 1.59976 1.60880 1.61697 1.61844 1.62952 1.63861 1.65086 1.65306 1.66182 1.66640 1.67353 1.67842 1.68817 1.69761 1.70120 1.71261 1.72569 1.72826 1.73382 1.74281 1.74826 1.76388 1.77172 1.78124 1.79215 1.79552 1.80494 1.80780 1.81982 1.83219 1.83888 1.85016 1.85990 1.86471 1.87159 1.87725 1.88596 1.89383 1.89586 1.90529 1.93147 1.95265 1.95488 1.97053 2.03807 2.10317 2.15109 2.18321 2.19534 2.20891 2.22185 2.24116 2.25323 2.26333 2.27576 2.28138 2.28861 2.29920 2.31232 2.33698 2.35324 2.36627 2.36994 2.37392 2.39035 2.39816 2.40435 2.42074 2.42404 2.44374 2.44912 2.45865 2.46898 2.48833 2.48934 2.50995 2.52356 2.54058 2.56780 2.60980 2.64733 2.69580 2.70222 2.71358 2.73142 2.73497 2.74642 2.76889 2.77854 2.78363 2.78899 2.80426 2.81866 2.82039 2.83031 2.83314 2.84867 2.86635 2.87022 2.88109 2.90065 2.90941 2.91863 2.93529 2.94634 2.96202 2.96822 3.01834 3.06582 3.16373 3.16695 3.17454 3.18082 3.18711 3.19151 3.19542 3.20071 3.20663 3.20971 3.21358 3.21483 3.21967 3.22167 3.22970 3.23267 3.23579 3.24062 3.24231 3.24885 3.25066 3.25734 3.26418 3.27158 3.27796 3.28204 3.28394 3.29258 3.30267 3.31741 3.32442 3.38960 3.40707 3.40877 3.41955 3.42181 3.43841 3.44521 3.45179 3.45678 3.46503 3.46571 3.48095 3.49303 3.50839 3.66637 3.76655 3.77771 3.78446 3.79506 3.80194 3.80886 3.81331 3.81895 3.83091 3.83781 3.85476 3.88165 3.88695 3.89865 3.90533 3.92254 3.92470 3.93124 3.94654 3.95826 3.97618 3.98252 3.98709 4.00292 4.00701 4.00833 4.01986 4.02526 4.02752 4.02778 4.04010 4.04443 4.05068 4.06148 4.07727 4.08856 4.09804 4.13640 4.18516 4.31526 4.32337 4.48800 4.75121 4.76033 5.09959 5.10991 5.11887 5.12145 5.12473 5.12966 5.14421 5.15786 5.16342 5.16656 5.21131 5.23307 5.24843 5.28293 5.34854 5.45630 5.46443 5.46803 5.48425 5.49423 5.50953 5.51632 5.52708 5.53643 5.55625 5.57134 5.58605 5.59366 5.59691 5.63683 5.69951 5.71960 5.73396 5.75268 5.75773 5.76169 5.77069 5.77272 5.78769 5.79555 5.80300 5.81335 5.82010 5.85776 5.87958 6.47045 6.50028 6.52940 6.54454 6.56060 6.57262 6.64377 6.74286 6.79457 14.68485 49.96292 49.99276 49.99403 50.00504 50.01149 50.01492 50.01965 50.02496 50.02588 50.03851 50.04216 50.05030 50.05867 50.05963 50.10033 66.95247 66.96098 66.96731 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 1.089463 -0.471404 -0.416368 -0.421951 -1.091677 0.396051 0.368818 -0.592057 0.260637 -0.641452 0.363426 0.345004 0.252689 -0.672356 0.278646 -0.652773 0.301213 -0.572958 0.292371 0.297657 -0.766566 0.432846 0.256187 -0.648524 0.275941 0.353884 -0.947626 0.472241 0.412470 -0.953940 0.437115 0.452583 -0.733374 0.350022 0.366253 -0.923601 0.425972 0.470540 -0.687468 0.363361 0.335377 -0.630316 0.286079 0.349009 -0.589426 0.296033 0.529759 0.302188 -1.00000 -1.3720 2.4159 -1.2717 3.0556 -185.2840 -144.6505 -168.7116 3.6410 -0.8556 1.2480 -19.0687 21.5649 -2.4962 3.6410 -0.8556 1.2480 -4.8577 42.9682 -46.7396 -7.1533 28.1924 24.7766 2.4592 -31.0121 -31.7567 7.8132 -5505.8763 -2613.8003 -2625.8502 66.2573 -115.4661 -10.6175 54.2825 -7.7649 6.4201 -1195.6159 -1316.3353 -965.3697 33.0964 42.5732 25.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF55 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3930355 RMSD=2.184e-09 Dipole=-0.5666952,0.749727,0.7496165 Quadrupole=-14.3079416,-0.8586004,15.166542,1.1778354,1.5378259,4.2245429 PG=C01 [X(B1F3H29O15)] 0 0.5510676423 0.860018819 -1.49688264 0 1.1262341032 -0.0395547573 -2.4451305964 0 1.3153407597 2.0379270034 -1.4264727584 0 -0.762073235 1.2186555714 -1.986977036 0 0.4555741694 0.2488737905 -0.1936113602 0 -3.5757573649 1.9142534486 -0.5563014228 0 3.4730454094 -1.6702509135 -0.0390464007 0 -0.3944305298 -2.5603423504 -2.5678493516 0 0.1625849352 -1.8405144071 -2.8950407402 0 0.6559449628 2.60893763 3.0601786796 0 -0.1315102308 2.3215941958 2.5515933133 0 -0.026628274 -2.7330637833 -1.6763359949 0 0.4502623442 2.3917906472 3.9748036253 0 -2.8228719296 2.5055395412 -0.3463037901 0 -2.1770580293 2.3538464852 -1.05184037 0 3.1220780676 -2.0425811475 0.8016133715 0 3.0553145855 -1.2785229082 1.3918704934 0 -0.0295365081 -0.5880898089 3.4382500114 0 0.8376759832 -0.4013243948 3.0420161188 0 -0.620966058 0.0443650368 3.0021458504 0 -2.4890824193 -0.9602730995 -1.7820184946 0 -1.9127223518 -1.6758094686 -2.1353932569 0 -1.9487200661 -0.1630999159 -1.9164160208 0 3.8386114476 -0.7495303273 -1.542070836 0 3.0030814019 -0.6237951868 -2.0146026272 0 4.0359567695 0.1395470451 -1.1806457447 0 -1.3051170539 1.285618956 1.5560847642 0 -1.9249570633 1.8422702446 1.0246265506 0 -0.6765787344 0.9301427259 0.8780200878 0 0.5315764831 -2.448113119 0.0321857162 0 1.4668319357 -2.480046878 0.342909004 0 -0.0398686426 -2.7318826044 0.7858337112 0 -2.9757612885 -1.046534174 0.9703617245 0 -2.4818573757 -0.2719462989 1.2931619986 0 -2.7112404253 -1.1234487595 0.0277666953 0 2.2371733575 0.626799531 1.8370173354 0 1.6403059918 0.5385060433 1.0583610775 0 1.8933085932 1.4057539064 2.3185433548 0 -1.1400493928 -2.878829391 2.1486717192 0 -1.9257254874 -2.4102870874 1.8078567374 0 -0.7364353624 -2.2337240486 2.7589811381 0 3.9104675604 1.7395667422 -0.2621751377 0 3.1233104947 2.0932900298 -0.7042504257 0 3.5664215514 1.4347035348 0.5955061593 0 -4.7413102619 0.4737851457 -0.7900823201 0 -4.5510026798 -0.0125104406 0.0288779864 0 0.4043379578 -0.7390699694 -0.1999918669 0 -4.2726163222 -0.0637846896 -1.449661322 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:.5511,.86,-1.4969;1.1262,-.0396,-2.4451;1.3153,2.0379,-1.4265;-.7621,1.2187,-1.987;.4556,.2489,-.1936;-3.5758,1.9143,-.5563;3.473,-1.6703,-.039;-.3944,-2.5603,-2.5678;.1626,-1.8405,-2.895;.6559,2.6089,3.0602;-.1315,2.3216,2.5516;-.0266,-2.7331,-1.6763;.4503,2.3918,3.9748;-2.8229,2.5055,-.3463;-2.1771,2.3538,-1.0518;3.1221,-2.0426,.8016;3.0553,-1.2785,1.3919;-.0295,-.5881,3.4383;.8377,-.4013,3.042;-.621,.0444,3.0021;-2.4891,-.9603,-1.782;-1.9127,-1.6758,-2.1354;-1.9487,-.1631,-1.9164;3.8386,-.7495,-1.5421;3.0031,-.6238,-2.0146;4.036,.1395,-1.1806;-1.3051,1.2856,1.5561;-1.925,1.8423,1.0246;-.6766,.9301,.878;.5316,-2.4481,.0322;1.4668,-2.48,.3429;-.0399,-2.7319,.7858;-2.9758,-1.0465,.9704;-2.4819,-.2719,1.2932;-2.7112,-1.1234,.0278;2.2372,.6268,1.837;1.6403,.5385,1.0584;1.8933,1.4058,2.3185;-1.14,-2.8788,2.1487;-1.9257,-2.4103,1.8079;-.7364,-2.2337,2.759;3.9105,1.7396,-.2622;3.1233,2.0933,-.7043;3.5664,1.4347,.5955;-4.7413,.4738,-.7901;-4.551,-.0125,.0289;.4043,-.7391,-.2;-4.2726,-.0638,-1.4497; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF55/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 CONF55 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 2138.7449950241 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) -0.0626430620 0.000000 1.428014 0.000000 1.405894 2.321499 0.000000 1.446773 2.314887 2.302394 0.000000 1.442613 2.366921 2.336634 2.374722 0.000000 4.361971 5.430816 4.969440 3.232260 4.376833 0.000000 4.131042 3.735764 4.509016 5.484200 3.579394 7.924761 0.000000 3.706725 2.946498 5.036878 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2.733444 3.122522 3.967198 1.822734 2.986371 2.968595 5.932248 2.930350 2.868629 6.263782 5.425778 3.218197 6.854856 3.217302 2.671076 6.052531 6.101581 5.704063 5.692697 5.098845 0.972388 1.528901 0.000000 3.660688 2.945602 3.761672 5.023743 3.776254 7.939795 1.800124 4.716981 4.066195 6.526053 6.477018 4.346552 7.196159 7.510040 6.786719 2.770967 3.082434 6.308108 5.490056 6.416230 6.335748 5.855584 5.829000 0.000000 2.912406 2.012274 3.206108 4.191870 3.250747 7.200656 2.284460 3.949606 3.213098 6.458561 6.273048 3.707098 7.175209 6.820388 6.052033 3.155659 3.469215 6.239523 5.505258 6.224783 5.507375 5.028564 4.974155 0.968094 0.000000 3.572609 3.177654 3.326564 4.983547 3.715552 7.840764 2.212575 5.370481 4.675768 5.958772 6.004891 5.000220 6.671466 7.303258 6.597065 3.086456 3.096841 6.196119 5.324699 6.260330 6.644350 6.292364 6.037326 0.979812 1.531342 0.000000 3.598217 4.865930 4.040843 3.585062 2.690039 3.164358 5.840586 5.712058 5.633771 2.803433 1.855164 5.313463 3.186718 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3.149696 3.224061 7.979059 7.952890 6.493866 6.812062 5.758892 2.023647 2.939039 2.372386 8.140688 7.319054 8.315413 4.434124 3.907256 4.397440 5.564275 6.480193 5.480177 2.916186 3.282260 2.396576 7.325061 6.451014 7.374113 5.539445 4.650311 5.909813 8.463159 7.740048 8.238853 0.971442 1.505392 4.887902 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:.4801,-1.2052,-1.2703;1.0216,-2.3893,-.6839;1.2542,-.8202,-2.3789;-.844,-1.532,-1.753;.4177,-.1317,-.3086;-3.6107,.1207,-2.0012;3.425,-.6267,1.5684;-.5194,-3.1899,1.6965;.033,-3.3115,.9119;.7275,3.6576,-1.6286;-.0762,3.1111,-1.4991;-.1274,-2.3975,2.1188;.5466,4.4762,-1.1562;-2.848,.4703,-2.5078;-2.2238,-.2677,-2.5674;3.0957,.0806,2.1683;3.0511,.868,1.6074;.031,3.1164,1.5425;.8878,2.7657,1.2478;-.5683,2.8991,.812;-2.5795,-1.9142,.395;-2.0185,-2.476,.9771;-2.0377,-1.8286,-.4079;3.7537,-1.8099,.2522;2.9059,-2.2012,-.0033;3.9675,-1.2131,-.4949;-1.2849,1.8938,-.7929;-1.9159,1.5642,-1.4783;-.6786,1.1238,-.6495;.4814,-.6966,2.3385;1.425,-.436,2.4573;-.0701,-.0405,2.8288;-2.9878,.7091,1.2734;-2.4795,1.2271,.6243;-2.7509,-.2229,1.0743;2.2593,1.8682,-.0868;1.6398,1.1152,-.2262;1.9348,2.5641,-.6929;-1.1318,1.2536,3.3649;-1.9237,1.0858,2.8192;-.7065,2.012,2.9229;3.8795,.1315,-1.7612;3.0824,-.1662,-2.2262;3.558,.8744,-1.221;-4.7924,-.4847,-.6877;-4.5821,.153,.0141;.3595,-.4216,.6355;-4.3466,-1.2849,-.3643; 0.2502227 0.1888203 0.1782207 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= 1.88D-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= 1094 1094 1094 1094 1094 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40424733035 -1471.46126214253 -0.057014812174 -1471.46161234577 -0.000350203241 -1471.46216221498 -0.000549869208 -1471.46220547289 -0.000043257910 -1471.46220689264 -0.000001419755 -1471.46220704603 -0.000000153393 -1471.46220706585 -0.000000019817 -1471.46220706623 -0.000000000382 -1471.46220706638 -0.000000000149 -1471.46220707 10 1.466593322065e+03 -7.783276002934e+03 2.706538121841e+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. PT7781S Tue Nov 5 22:43:23 2024 -24.55427 -24.55313 -24.54685 -19.05021 -19.04167 -19.04135 -19.03848 -19.03655 -19.03487 -19.03351 -19.03351 -19.02630 -19.02568 -19.02401 -19.02313 -19.02146 -19.01974 -19.01972 -6.75508 -1.10297 -1.06213 -1.05997 -0.94658 -0.93791 -0.93205 -0.93000 -0.92731 -0.92571 -0.92068 -0.91963 -0.91786 -0.91411 -0.91075 -0.90727 -0.90262 -0.90077 -0.89345 -0.48500 -0.46273 -0.45591 -0.45143 -0.44968 -0.44613 -0.44386 -0.44213 -0.43968 -0.43860 -0.43347 -0.43297 -0.43120 -0.42736 -0.42673 -0.42033 -0.40722 -0.40118 -0.36154 -0.34704 -0.34473 -0.33652 -0.33291 -0.32666 -0.32479 -0.32264 -0.31774 -0.31550 -0.31228 -0.31148 -0.30611 -0.30053 -0.29782 -0.29625 -0.29018 -0.28132 -0.27928 -0.27740 -0.26152 -0.25004 -0.24476 -0.24062 -0.23788 -0.23607 -0.23440 -0.23248 -0.23031 -0.22925 -0.22572 -0.22457 -0.22026 -0.21871 -0.21452 -0.21175 0.07617 0.09924 0.10558 0.11450 0.12936 0.14189 0.14377 0.15261 0.15524 0.17065 0.18282 0.18417 0.18810 0.19517 0.19583 0.20023 0.20141 0.21403 0.21776 0.22827 0.22909 0.23202 0.23266 0.23479 0.24125 0.24281 0.24822 0.24972 0.25319 0.25704 0.25997 0.26727 0.27049 0.27438 0.27575 0.28025 0.28285 0.28394 0.28952 0.29188 0.29564 0.29758 0.29934 0.30411 0.30547 0.30864 0.31053 0.31302 0.31667 0.32068 0.32535 0.32701 0.32988 0.33207 0.33358 0.33717 0.33938 0.34241 0.34398 0.34726 0.34821 0.35109 0.35365 0.35562 0.35844 0.35968 0.36349 0.36668 0.36805 0.37042 0.37658 0.38026 0.38472 0.38635 0.38963 0.39917 0.40923 0.41886 0.42371 0.43006 0.43833 0.44646 0.45183 0.45872 0.46935 0.47169 0.47829 0.48828 0.49552 0.49908 0.50154 0.51038 0.51695 0.52225 0.52660 0.53786 0.54174 0.54956 0.55246 0.56280 0.56624 0.57045 0.57265 0.57694 0.58384 0.58945 0.59131 0.59663 0.60324 0.60691 0.60767 0.61064 0.61562 0.62080 0.62227 0.62939 0.63501 0.64080 0.64529 0.65057 0.65324 0.65913 0.66199 0.66399 0.66997 0.67402 0.68210 0.68422 0.68737 0.69249 0.69529 0.70325 0.70723 0.70869 0.71034 0.71549 0.73016 0.73430 0.73613 0.74491 0.74811 0.75550 0.76012 0.76762 0.77328 0.77583 0.78154 0.78390 0.78918 0.79526 0.80622 0.81241 0.81776 0.81935 0.82909 0.83256 0.84002 0.84195 0.84861 0.85692 0.85833 0.86676 0.87184 0.87655 0.87683 0.88504 0.89494 0.90410 0.90562 0.91303 0.91424 0.92655 0.93188 0.93468 0.93928 0.94348 0.95195 0.95643 0.96213 0.96576 0.97367 0.97841 0.98396 0.99242 0.99802 1.00049 1.00445 1.00862 1.01718 1.02561 1.02664 1.03234 1.03371 1.03768 1.04087 1.04992 1.05489 1.05813 1.06218 1.06603 1.07020 1.07671 1.07989 1.08464 1.08746 1.09057 1.09641 1.09747 1.10094 1.10445 1.10861 1.11290 1.11703 1.12216 1.12509 1.12579 1.12912 1.13163 1.13583 1.14164 1.14623 1.15128 1.15257 1.15380 1.15668 1.16511 1.16901 1.17201 1.17588 1.17899 1.18452 1.19060 1.19502 1.19928 1.20377 1.20977 1.21243 1.21516 1.22234 1.23095 1.23235 1.23369 1.23757 1.24442 1.24685 1.25530 1.26263 1.26497 1.27053 1.27620 1.27982 1.28831 1.29173 1.29517 1.29807 1.30477 1.30920 1.31482 1.32065 1.32708 1.33313 1.33900 1.34018 1.34836 1.35874 1.36057 1.36401 1.36864 1.37043 1.37801 1.38311 1.38910 1.39188 1.39711 1.41078 1.41281 1.41328 1.41750 1.42536 1.42800 1.44175 1.44820 1.45004 1.45435 1.46024 1.46151 1.46995 1.48051 1.48479 1.48914 1.49575 1.50071 1.51208 1.51430 1.51748 1.52538 1.53550 1.53640 1.54105 1.54440 1.54704 1.55691 1.56655 1.57570 1.57911 1.59041 1.59329 1.59907 1.60386 1.60660 1.61174 1.61789 1.62485 1.63366 1.63881 1.64724 1.64948 1.65322 1.66316 1.68055 1.68169 1.68220 1.69665 1.69742 1.70334 1.70878 1.73010 1.73356 1.74298 1.75369 1.75720 1.76451 1.77718 1.78193 1.79095 1.80022 1.80750 1.81440 1.81945 1.82383 1.83636 1.84925 1.85507 1.87915 1.89517 1.89585 1.90769 1.92311 1.93409 1.96737 1.97836 1.98148 1.98316 1.99209 2.00046 2.01712 2.03283 2.04556 2.05314 2.06205 2.07542 2.07902 2.09577 2.10213 2.10740 2.11523 2.13396 2.13534 2.14182 2.15592 2.16849 2.17338 2.18006 2.19119 2.21542 2.22531 2.22657 2.23941 2.24490 2.26067 2.26647 2.28109 2.28397 2.29387 2.31173 2.31833 2.32093 2.33629 2.34243 2.35526 2.37007 2.37614 2.38648 2.40244 2.41573 2.43347 2.44398 2.46987 2.48260 2.51508 2.61194 2.65237 2.67963 2.73291 2.76628 2.78893 2.79736 2.80920 2.81710 2.82922 2.83277 2.83415 2.84450 2.86302 2.86532 2.87199 2.88716 2.89564 2.91729 2.92371 2.93148 2.94494 2.96423 2.98077 2.99024 2.99889 3.02515 3.02717 3.03885 3.04963 3.10352 3.11321 3.13106 3.13330 3.15322 3.16442 3.21741 3.22866 3.23305 3.25189 3.27011 3.27595 3.27981 3.28294 3.30256 3.30881 3.31387 3.32090 3.33371 3.33773 3.35028 3.35945 3.36848 3.37870 3.39298 3.39745 3.40040 3.40689 3.41363 3.42158 3.42269 3.43721 3.44969 3.45112 3.45926 3.46685 3.47720 3.48543 3.49069 3.49242 3.50946 3.51164 3.52072 3.52525 3.53368 3.53930 3.54515 3.54754 3.55289 3.55818 3.56208 3.56990 3.57289 3.57557 3.58250 3.58615 3.59613 3.60517 3.61358 3.61746 3.62437 3.63564 3.64317 3.64832 3.65355 3.66011 3.66387 3.66554 3.67563 3.68266 3.68290 3.69444 3.70424 3.71736 3.73635 3.75380 3.76579 3.77142 3.79706 3.83232 3.85099 3.86343 3.87005 3.89270 3.95801 3.97600 3.99353 3.99863 4.00893 4.02031 4.04762 4.05341 4.06918 4.08334 4.10068 4.10213 4.11743 4.13720 4.15320 4.17123 4.18470 4.19952 4.21918 4.22291 4.23230 4.24231 4.25170 4.25282 4.25742 4.26739 4.27512 4.28255 4.30246 4.30557 4.30685 4.31997 4.32222 4.33306 4.34017 4.34783 4.35053 4.35868 4.36995 4.38258 4.38396 4.40565 4.40763 4.41001 4.42287 4.43260 4.43840 4.44814 4.45736 4.46040 4.48132 4.48786 4.49040 4.49895 4.51609 4.52211 4.55429 4.57092 4.60470 4.71800 4.74118 4.75754 4.76434 4.79818 4.80236 4.82087 4.82379 4.83068 4.84135 4.84243 4.85482 4.86040 4.86116 4.86960 4.87635 4.88323 4.89246 4.89854 4.90874 4.91567 4.93459 4.93625 4.94255 4.95085 4.96331 4.96489 4.98026 4.98404 4.98768 4.99726 5.00252 5.00978 5.01721 5.02898 5.04149 5.05620 5.07273 5.08095 5.09535 5.09923 5.10355 5.10650 5.11414 5.11486 5.12268 5.12858 5.13298 5.13656 5.13739 5.14164 5.14659 5.15268 5.16012 5.16438 5.18900 5.20169 5.23490 5.26441 5.26566 5.27109 5.27958 5.30158 5.30668 5.30810 5.31295 5.31807 5.32206 5.33347 5.33918 5.34293 5.34973 5.35575 5.36008 5.36450 5.36731 5.37772 5.38279 5.38565 5.39266 5.39510 5.40232 5.41021 5.41095 5.41612 5.41698 5.42185 5.42733 5.43335 5.44106 5.44824 5.45454 5.45575 5.46977 5.47412 5.48239 5.48283 5.49257 5.49784 5.49895 5.51033 5.51475 5.52212 5.52275 5.53545 5.54316 5.54518 5.55155 5.55356 5.55865 5.56285 5.57180 5.57715 5.58366 5.59561 5.60606 5.61702 5.63330 5.64831 5.65606 5.66653 5.67409 5.67655 5.68296 5.68916 5.68951 5.69071 5.69443 5.70099 5.70462 5.70739 5.71303 5.71639 5.71892 5.73061 5.73571 5.74351 5.74768 5.75978 5.76707 5.77804 5.78048 5.78503 5.78801 5.79323 5.80803 5.81674 5.82217 5.83137 5.83719 5.84926 5.85746 5.87411 5.89306 5.90905 5.91350 5.93141 5.93252 5.94149 5.96073 5.97119 5.98778 6.00766 6.01563 6.02213 6.03331 6.06545 6.08002 6.11209 6.29461 6.61807 6.64109 6.65671 6.67720 6.71421 6.74541 6.75009 6.75512 6.75671 6.76876 6.80169 6.83097 6.85426 6.87793 6.92156 6.95987 6.97234 7.00366 7.04537 7.05292 7.06119 7.06686 7.07730 7.08015 7.08431 7.09389 7.10405 7.11506 7.11759 7.12031 7.12454 7.13156 7.13235 7.13690 7.14304 7.14666 7.16294 7.16834 7.17368 7.18342 7.19099 7.19663 7.20406 7.21178 7.22310 7.22644 7.22895 7.24135 7.25713 7.26466 7.35058 7.45857 7.47977 7.50163 7.56852 7.59263 7.79796 8.15769 8.18138 14.43653 14.45289 14.45478 14.46173 14.46281 14.46847 14.47177 14.47573 14.47715 14.48111 14.48222 14.48388 14.48462 14.48990 14.49057 14.49355 14.49594 14.49774 14.49941 14.50138 14.50971 14.51139 14.51563 14.52444 14.52981 14.53123 14.53913 14.54131 14.54268 14.54952 14.55400 14.55625 14.55902 14.56302 14.56678 14.57367 14.57931 14.58296 14.59094 14.60302 14.60852 14.65217 14.66824 14.69733 14.72928 14.74929 14.75375 14.76967 14.77613 14.77892 14.78253 14.78669 14.78704 14.79406 14.80244 14.81758 14.83538 14.85713 14.87509 14.88533 15.08314 15.14744 15.15735 15.16666 15.17457 15.17789 15.18370 15.18893 15.19095 15.19436 15.19469 15.19915 15.20163 15.21589 15.22169 16.16829 19.46765 19.47054 19.48248 19.49082 19.51558 19.51664 19.52427 19.56826 19.57977 19.59386 19.62869 19.68040 19.71752 19.75546 19.76287 50.09804 50.10639 50.11694 50.13347 50.13631 50.14464 50.14632 50.14957 50.15980 50.16315 50.16945 50.17999 50.20006 50.21277 50.35797 67.10499 67.18016 67.19485 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 1.427230 -0.502035 -0.513202 -0.568339 -1.301752 0.375351 0.386141 -0.622856 0.269175 -0.583460 0.364295 0.354419 0.212172 -0.670099 0.284364 -0.679322 0.277851 -0.548983 0.269761 0.258390 -0.670970 0.372342 0.271453 -0.636102 0.274037 0.344394 -0.999270 0.446885 0.607863 -0.946068 0.435732 0.445058 -0.715316 0.324590 0.383872 -0.920119 0.558859 0.381865 -0.692827 0.334109 0.323244 -0.629572 0.299332 0.326691 -0.545017 0.262581 0.610161 0.263091 -1.00000 -1.3211 2.3774 -1.0984 2.9332 -182.0060 -143.4000 -165.9642 3.6135 -0.5676 0.9286 -18.2159 20.3901 -2.1742 3.6135 -0.5676 0.9286 -4.3817 40.6414 -43.4817 -6.4828 27.8918 23.3770 2.3149 -29.2986 -29.7924 7.7477 -5407.3789 -2597.1626 -2587.8203 59.4231 -105.6900 -5.2562 51.1812 -6.5458 4.8210 -1184.9022 -1296.0459 -952.5490 28.9940 40.2204 24.7077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF55 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4622071 RMSD=3.316e-09 Dipole=-0.5463306,0.6802014,0.7553772 Quadrupole=-13.6747575,-0.5835683,14.2583258,0.9726616,1.6250985,4.1091007 PG=C01 [X(B1F3H29O15)] 0 0.5510676423 0.860018819 -1.49688264 0 1.1262341032 -0.0395547573 -2.4451305964 0 1.3153407597 2.0379270034 -1.4264727584 0 -0.762073235 1.2186555714 -1.986977036 0 0.4555741694 0.2488737905 -0.1936113602 0 -3.5757573649 1.9142534486 -0.5563014228 0 3.4730454094 -1.6702509135 -0.0390464007 0 -0.3944305298 -2.5603423504 -2.5678493516 0 0.1625849352 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