Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OBF3OH CONF13 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:.4541,.8141,-1.2743;1.2039,.1427,-2.2555;1.0381,2.079,-1.0189;-.8398,1.0576,-1.8121;.3809,.0717,-.041;-3.124,2.8492,-.4869;3.6255,-1.7657,-.1295;-.6002,-2.654,-2.54;-.1107,-1.9488,-2.9717;-.6371,3.3082,1.268;-1.3362,3.5463,.6198;-.1168,-2.7853,-1.6996;.1071,3.0896,.6979;-2.4703,3.5173,-.7724;-1.923,3.0414,-1.4043;3.2611,-2.3217,.597;3.1941,-1.7244,1.3458;-.1578,-.8793,3.5709;.7091,-.625,3.2356;-.7679,-.279,3.113;-2.6606,-1.1394,-1.4698;-2.0814,-1.7975,-1.9076;-2.1351,-.332,-1.5224;4.0415,-.6051,-1.3579;3.2257,-.5005,-1.8581;4.1336,.2456,-.8854;-1.6226,.7823,1.7017;-1.3209,1.7181,1.7356;-1.0351,.4098,1.0116;.6433,-2.5268,-.0985;1.5992,-2.6137,.1205;.1242,-2.8558,.689;-3.1637,-2.0173,1.1041;-3.1622,-1.1975,1.6031;-2.9879,-1.747,.1786;2.0277,.6011,1.9726;1.4258,.4191,1.2051;1.6537,1.3727,2.406;-.8067,-3.1628,1.9958;-1.7001,-2.8914,1.7019;-.5592,-2.4937,2.6585;3.8562,1.755,.0924;3.1421,2.1444,-.4224;3.3942,1.3655,.8529;-3.9492,1.3672,.2009;-4.0377,.644,-.4254;.4446,-.9225,-.1334;-3.2159,1.1065,.7881; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521613/Gau-2112462.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521613/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF13/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 CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 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 28 14 30 15 17 31 19 20 41 27 22 23 35 25 26 42 28 29 48 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4057 1.4164 1.4222 1.4413 1.9217 1.7965 1.6629 1.0005 0.9773 1.8304 0.9847 1.7404 0.9608 0.9783 1.8241 0.9826 0.9627 1.793 1.7959 1.7912 0.962 0.9603 1.7534 0.9636 0.9707 1.8973 1.9618 0.9799 0.9647 1.7871 0.9626 0.9775 1.8197 0.9837 0.9799 1.8651 0.9845 0.9989 1.6169 1.6336 0.9598 0.98 1.8065 0.9922 0.9608 1.925 0.9788 0.9737 0.9625 0.9713 0.9609 0.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 29 29 37 14 9 9 12 11 11 13 10 8 6 6 11 7 7 17 19 19 20 18 22 22 23 8 7 7 25 20 20 20 28 28 29 10 5 12 12 12 31 31 32 34 34 35 37 37 38 32 32 40 18 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 6 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 29 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 41 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 45 12 22 22 13 28 28 14 30 11 15 15 17 31 31 20 41 41 27 23 35 35 21 25 26 26 28 29 48 29 48 48 27 27 31 32 47 32 47 47 35 40 40 38 44 44 40 41 41 39 43 44 44 42 46 48 48 109.4164 107.6461 112.226 106.8837 109.0668 111.4444 115.6191 116.3833 120.1086 115.4462 90.967 106.9324 103.6995 164.7515 103.459 102.9949 99.582 102.3795 96.6358 104.3553 163.0839 163.3691 101.9412 103.5505 99.0847 104.4754 104.1399 104.439 103.774 104.3349 99.5777 161.3923 102.4539 106.9762 115.7653 161.8365 103.6847 105.1697 103.6802 110.8702 92.2793 144.9458 101.6561 96.5173 103.4895 162.0934 163.0917 126.7333 115.8918 94.1135 107.4679 102.2217 106.2565 104.7858 103.8838 107.4955 105.0759 93.0649 102.6933 103.1642 105.6907 104.2349 164.9602 99.2835 99.2387 103.1848 162.2285 113.9506 95.9545 105.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 16 4 24 16 30 21 5 33 5 27 16 4 24 16 30 21 5 33 5 27 7 23 26 31 32 35 37 40 47 48 7 23 26 31 32 35 37 40 47 48 24 21 42 30 39 33 36 39 30 45 24 21 42 30 39 33 36 39 30 45 4 8 1 2 6 5 7 1 7 4 4 8 1 2 6 5 7 1 7 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.7617 166.6804 170.42 171.7378 177.9975 180.4123 168.0958 176.5172 171.2744 175.8473 181.3665 173.7441 191.8561 182.5213 176.4145 182.3372 173.8992 173.0891 185.4126 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 37 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 45 45 14 14 17 17 31 31 9 22 9 12 13 28 11 13 10 10 8 8 8 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 23 23 7 7 25 25 20 29 48 20 28 48 20 20 28 28 29 29 12 12 31 31 47 47 34 34 35 35 37 38 32 40 26 43 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 6 6 6 6 16 16 16 16 8 8 8 8 10 10 10 10 11 11 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 36 36 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 29 29 29 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 14 14 45 45 24 24 24 24 12 12 22 22 11 11 28 28 14 14 30 30 30 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 42 42 42 42 28 28 28 29 29 29 45 45 45 45 45 45 39 39 39 39 39 39 39 39 39 39 44 44 41 41 44 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 27 27 27 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 11 15 46 48 25 26 25 26 30 30 21 21 14 14 27 27 6 15 31 32 47 12 32 47 12 32 47 27 27 39 39 28 29 48 8 8 34 40 34 40 43 44 43 44 10 10 10 5 5 5 6 46 6 46 6 46 40 41 40 41 40 41 32 41 32 41 42 42 18 18 36 36 89.2166 -153.3248 -34.2472 -154.9509 97.0247 -28.3626 83.6368 -24.3875 -149.7749 -34.132 -142.1563 92.4563 -55.4221 57.1054 -92.6435 31.9966 136.636 -32.8266 96.5799 -152.0199 101.0549 -129.5386 -18.1384 -165.2001 -35.7935 75.6067 80.0957 -24.3552 -41.4071 -145.8581 -148.9139 106.6352 -41.346 61.1855 -88.57 20.8866 -104.5028 2.7009 2.5755 109.7792 58.9855 -46.9698 -47.6355 58.6966 50.7828 -55.5421 66.7806 -37.8486 73.5895 -32.4526 -118.5334 100.3358 -9.9612 41.4735 -164.5982 -56.3556 148.8789 -57.1928 51.0498 42.95 -64.5009 -74.817 32.181 -98.0237 5.3657 122.959 26.1472 -96.0518 142.7161 33.41 29.2381 -80.068 -117.3678 -13.3475 -11.9822 92.038 124.3951 27.3811 -77.8845 -77.7308 34.1237 133.834 169.4312 -75.7341 26.1549 140.9896 -76.6497 38.185 -36.8171 -144.6965 170.7444 62.865 63.3886 -44.4907 -103.5034 3.9488 5.2264 112.6786 14.8773 -91.3266 51.079 -57.3009 -78.224 23.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2130.2264195036 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= 5.91D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 31 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00184 0.00317 0.00371 0.00425 0.00531 0.00549 0.00589 0.00674 0.00721 0.00771 0.00824 0.00833 0.00931 0.00968 0.01103 0.01135 0.01302 0.01384 0.01527 0.01748 0.01773 0.02079 0.02177 0.02342 0.02444 0.02588 0.02834 0.02984 0.03238 0.03396 0.03573 0.03926 0.03990 0.04107 0.04238 0.04466 0.04564 0.04678 0.04791 0.04982 0.05041 0.05071 0.05228 0.05377 0.05451 0.05524 0.05602 0.05679 0.05889 0.05966 0.06001 0.06150 0.06291 0.06380 0.06461 0.06548 0.06638 0.06780 0.06988 0.07089 0.07217 0.07413 0.07538 0.07715 0.07741 0.07823 0.08089 0.08257 0.08407 0.08453 0.08717 0.08995 0.09084 0.09372 0.09471 0.09580 0.09730 0.09763 0.10137 0.10282 0.10902 0.11118 0.11254 0.11294 0.11697 0.12121 0.12430 0.12787 0.13725 0.14335 0.14755 0.15277 0.15865 0.16932 0.17937 0.18662 0.19114 0.19308 0.19605 0.20809 0.22089 0.30787 0.33919 0.38869 0.39914 0.41791 0.43070 0.44124 0.46402 0.47455 0.48954 0.49026 0.49369 0.49633 0.49695 0.50146 0.50343 0.51063 0.51148 0.51519 0.51895 0.52175 0.52451 0.52634 0.53529 0.54435 0.54915 0.54962 0.55110 0.55264 0.55301 0.55438 0.55560 0.55672 0.56281 0.59220 1.32474 -2.66088936e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 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1.67882 -1.01661 0.94174 -1.61841 0.49970 2.33975 -0.59767 1.66535 -2.69627 1.81556 -2.20460 -0.28304 -2.81053 -0.54751 1.37405 1.43799 -0.34700 -0.71733 -2.50232 -2.62182 1.87637 -0.72850 1.02728 -1.53366 0.39240 -1.64308 0.21042 0.25486 2.10836 1.05464 -0.86023 -0.70718 1.17780 0.88788 -1.02766 1.28964 -0.55664 1.31430 -0.52117 -1.93273 1.69670 -0.18927 0.36024 -2.99387 -1.10685 2.23825 -1.11586 0.77117 0.87294 -1.07035 -1.33052 0.57264 -1.84283 -0.06848 1.91723 0.46900 -1.68724 2.36810 0.47620 0.39020 -1.50170 -1.99407 -0.19292 -0.14872 1.65243 2.00163 0.35952 -1.44774 -1.27080 0.67208 2.37973 3.13079 -1.11921 0.50099 2.53418 -1.27177 0.76142 -0.59828 -2.44416 2.83204 0.98616 1.00872 -0.83716 -1.70258 0.11260 0.17725 1.99244 0.22840 -1.63562 0.91787 -0.93758 -1.41314 0.35637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.001511 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.284440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 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 28 14 30 15 17 31 19 20 41 27 22 23 35 25 26 42 28 29 48 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4194 1.4328 1.4332 1.4372 1.8689 1.7748 1.6842 0.9941 0.9789 1.8519 0.9843 1.7914 0.9658 0.9788 1.8728 0.9833 0.968 1.8462 1.8327 1.8312 0.9676 0.9657 1.7986 0.9684 0.975 1.9147 1.9592 0.9806 0.9704 1.8412 0.9684 0.978 1.8695 0.9835 0.9842 1.9433 0.9832 0.9927 1.686 1.7126 0.9659 0.9797 1.8415 0.9943 0.9634 1.9899 0.9795 0.9759 0.9688 0.9723 0.9666 0.9751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 29 29 37 14 9 9 12 11 11 13 10 8 6 6 11 7 7 17 19 19 20 18 22 22 23 8 7 7 25 20 20 20 28 28 29 10 5 12 12 12 31 31 32 34 34 35 37 37 38 32 32 40 18 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 6 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 29 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 41 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 45 12 22 22 13 28 28 14 30 11 15 15 17 31 31 20 41 41 27 23 35 35 21 25 26 26 28 29 48 29 48 48 27 27 31 32 47 32 47 47 35 40 40 38 44 44 40 41 41 39 43 44 44 42 46 48 48 109.7112 107.7199 112.0874 106.7652 108.6833 111.728 113.8755 117.8333 116.1946 115.4958 92.2497 108.1213 103.9006 162.677 103.3621 105.6423 102.7215 102.371 98.314 107.2026 160.4708 160.9258 103.3202 102.965 97.0566 104.6354 103.1123 106.4955 103.9475 107.0038 102.5538 162.2357 101.7385 107.185 117.2009 156.7282 105.2083 101.9673 103.3088 110.9277 89.8362 148.6706 100.9359 95.2044 102.234 157.0599 165.1847 129.2918 118.9645 86.3926 106.9494 99.9372 107.5156 103.7988 103.2371 110.1452 105.92 93.2862 99.935 102.3623 103.1399 103.2777 161.8442 98.8942 99.2786 102.6812 158.1982 115.3931 98.3432 104.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 4 24 16 30 21 5 33 5 27 16 4 24 16 30 21 5 33 5 7 23 26 31 32 35 37 40 47 48 7 23 26 31 32 35 37 40 47 24 21 42 30 39 33 36 39 30 45 24 21 42 30 39 33 36 39 30 4 8 1 2 6 5 7 1 7 4 4 8 1 2 6 5 7 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.2364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9612 163.0664 167.0141 170.4959 176.0112 176.5004 165.5513 175.2082 168.0924 176.6542 179.5009 169.0485 192.2509 184.3453 174.7336 184.6335 171.2894 171.4386 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 37 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 45 45 14 14 17 17 31 31 9 22 9 12 13 28 11 13 10 10 8 8 8 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 23 23 7 7 25 25 20 29 48 20 28 48 20 20 28 28 29 29 12 12 31 31 47 47 34 34 35 35 37 38 32 40 26 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 6 6 6 6 16 16 16 16 8 8 8 8 10 10 10 10 11 11 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 36 36 39 39 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 29 29 29 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 14 14 45 45 24 24 24 24 12 12 22 22 11 11 28 28 14 14 30 30 30 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 42 42 42 42 28 28 28 29 29 29 45 45 45 45 45 45 39 39 39 39 39 39 39 39 39 39 44 44 41 41 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 27 27 27 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 11 15 46 48 25 26 25 26 30 30 21 21 14 14 27 27 6 15 31 32 47 12 32 47 12 32 47 27 27 39 39 28 29 48 8 8 34 40 34 40 43 44 43 44 10 10 10 5 5 5 6 46 6 46 6 46 40 41 40 41 40 41 32 41 32 41 42 42 18 18 36 90.9924 -151.2291 -32.5307 -154.7146 97.2738 -24.8142 83.8549 -24.1566 -146.2446 -33.6965 -141.7081 96.2039 -58.2568 53.9401 -92.5584 28.7937 134.2098 -34.2628 95.4092 -154.4821 104.0267 -126.3014 -16.1927 -161.0288 -31.3569 78.7518 82.3934 -19.8759 -41.1178 -143.3872 -150.2318 107.4989 -41.7461 58.8601 -87.8722 22.4853 -94.1308 12.0643 14.6197 120.8148 60.484 -49.2548 -40.5203 67.4933 50.8341 -58.9239 73.9177 -31.8595 75.3546 -29.8119 -110.775 97.1653 -10.8806 20.6231 -171.5379 -63.4188 128.2282 -63.9327 44.1863 50.0045 -61.3418 -76.26 32.7856 -105.5524 -3.8975 109.8588 26.88 -96.6901 135.7144 27.3019 22.38 -86.0325 -114.2521 -11.0504 -8.5269 94.6748 114.6589 20.6006 -82.9508 -72.9742 38.3254 136.1667 179.3821 -64.1099 28.6848 145.1928 -72.8899 43.6182 -34.2804 -140.0453 162.2487 56.4838 57.7693 -47.9956 -97.5538 6.438 10.1581 114.1499 13.0663 -93.731 52.6511 -53.6672 -80.9528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0609456873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.499397 4.712379 4.245790 6.382467 6.522806 5.633826 5.810324 5.032335 0.000000 3.694612 3.831265 5.054524 3.114855 3.611212 4.969570 5.977557 1.824119 2.244743 6.183692 5.958050 2.208740 5.954975 5.448494 4.867507 5.923671 6.198430 5.878489 5.967708 5.407128 0.979907 0.000000 2.842336 3.451308 4.016941 1.921654 2.947514 3.488626 6.097496 2.963507 2.968545 4.825115 4.502065 3.181660 4.654568 3.935988 3.382123 6.129362 6.210080 5.490990 5.551013 4.833136 0.964739 1.516139 0.000000 3.858889 3.068660 4.042199 5.176721 3.948700 8.002213 1.740428 5.209710 4.653097 6.640713 7.075701 4.707660 5.775531 7.729227 6.991003 2.716130 3.046543 6.480930 5.675028 6.574668 6.724326 6.262138 6.184814 0.000000 3.122712 2.158531 3.484774 4.354158 3.423762 7.308891 2.179097 4.442984 3.803899 6.261048 6.582424 4.051899 5.398897 7.054545 6.265799 3.056991 3.429890 6.408236 5.682848 6.380457 5.933614 5.463538 5.373932 0.962628 0.000000 3.743450 3.235841 3.600127 5.123772 3.850432 7.720767 2.207901 5.792601 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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:-.3859,-1.2642,-.8491;-1.3016,-1.0892,-1.9194;-.7694,-2.4011,-.066;.8953,-1.566,-1.4161;-.3302,-.1122,.0083;3.5411,-2.3053,-.1104;-3.8524,.9057,-.2329;-.0758,1.3785,-3.284;-.4783,.5006,-3.2767;1.2945,-2.5102,2.0526;1.9789,-2.858,1.4381;-.5387,1.8457,-2.5591;.483,-2.6031,1.5331;2.9712,-3.1008,-.0835;2.2715,-2.8881,-.7169;-3.5582,1.6703,.3127;-3.2696,1.2783,1.1467;.0973,2.0847,2.9267;-.7208,1.5875,2.7802;.8002,1.4651,2.6574;2.3395,.7926,-1.9931;1.649,1.149,-2.5913;1.9555,-.06,-1.7342;-4.0672,-.6114,-1.1612;-3.2311,-.7416,-1.6321;-4.0356,-1.2874,-.4551;1.8582,.1771,1.6278;1.7729,-.7277,2.0036;1.1581,.1589,.9364;-1.1545,2.2663,-.8867;-2.0707,2.2259,-.5321;-.6668,2.9455,-.3516;2.736,2.6163,.1169;2.7647,2.0002,.8602;2.6009,2.0371,-.6616;-1.8463,-.1232,2.2125;-1.2681,-.1794,1.4056;-1.3853,-.6124,2.9026;.311,3.8717,.7062;1.2158,3.6024,.4451;.1856,3.4305,1.5676;-3.4136,-2.2673,1.0105;-2.5991,-2.6187,.621;-3.0881,-1.5353,1.5617;4.1421,-.5568,-.0058;4.0364,-.0332,-.8114;-.5924,.7486,-.4141;3.4619,-.2093,.6003; 0.2472914 0.2048322 0.1750570 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= 604 596 600 600 604 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= 5.83D-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= 604 600 600 604 604 MxSgAt= 48 MxSgA2= 48. 1 -1.10791623e-01 -9.15585772e-01 3.26686971e-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 -0.000507115 -0.002150794 0.002668508 0.006284615 -0.006329183 -0.004462108 0.005209483 0.007775460 0.004954231 -0.009691435 0.001585617 -0.001199686 -0.001307522 -0.001876187 0.002294492 -0.002149428 -0.001636145 -0.000376815 0.001549131 0.001071128 -0.000914715 -0.003366264 -0.001265914 -0.000471901 0.002635509 0.002992619 -0.002033939 -0.000965686 -0.000159062 0.003145966 -0.000982270 0.001624766 -0.001107118 0.002154686 -0.000501959 0.002259523 0.004058208 -0.000974815 -0.003593404 -0.000424726 0.003341147 0.002199716 0.002743366 -0.003262681 -0.003481171 -0.000349125 -0.003270192 -0.000597875 0.000186870 0.002518203 0.003335088 -0.001208655 -0.004379646 0.002229335 0.004317429 0.002083729 -0.001453160 -0.002592937 0.003509423 -0.002294455 -0.003931779 -0.001075187 0.002694808 0.000631854 -0.001671067 -0.001570136 0.003585120 0.004932838 -0.001291894 0.002441220 -0.003021833 0.000193598 -0.005033545 0.001397706 -0.003299136 0.000965924 0.002460928 0.000610044 -0.003725917 -0.001812422 0.002698416 0.000304123 0.000839555 0.000645095 0.003082223 -0.000729208 -0.002527561 -0.000215194 -0.002379000 -0.001085357 -0.000353633 -0.001127937 0.000148393 0.001388852 -0.000409907 -0.000828251 0.000132494 -0.004305903 0.001066230 -0.000091526 0.004085776 0.001893591 -0.000535248 0.001633036 -0.002637531 0.003123294 -0.002070582 0.001663736 -0.002569911 0.000031249 -0.002894909 -0.000874086 0.002169765 0.001790952 0.000188648 -0.002881637 0.000359940 -0.002097968 0.000062313 0.000109117 0.000257680 0.001521807 0.002514847 0.004099799 -0.000927046 -0.000803060 -0.004691137 0.002434546 -0.002581007 -0.001943827 -0.001055912 0.003437076 -0.001703931 0.003710677 0.000174629 -0.000782459 -0.003597345 -0.002616034 -0.000116938 0.003110627 -0.001381526 0.002871733 -0.002021352 0.002415418 0.009691435 0.002653399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.38869051989 -1471.38869094596 -0.000000426071 -1471.38869093570 0.000000010261 -1471.38869095933 -0.000000023633 -1471.38869095933 0.000000000005 -1471.38869095935 -0.000000000029 -1471.38869096 6 1.466805479586e+03 -7.804000861838e+03 2.716187450293e+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) PT63547.900S Tue Nov 5 20:48:22 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 1.079760 -0.435992 -0.489802 -0.409884 -1.264005 0.371442 0.399578 -0.623351 0.257147 -0.655129 0.378006 0.366233 0.278580 -0.625172 0.266985 -0.643242 0.252495 -0.621381 0.295532 0.338711 -0.723637 0.410129 0.286494 -0.667432 0.277289 0.378808 -0.872434 0.420816 0.419877 -1.042162 0.460724 0.499647 -0.620532 0.259336 0.360364 -0.792982 0.479031 0.288339 -0.713415 0.371015 0.347587 -0.627084 0.277109 0.369389 -0.644707 0.298757 0.648627 0.334538 -1.00000 -24.56968 -24.56673 -24.56651 -19.06678 -19.04642 -19.04202 -19.04011 -19.03781 -19.03637 -19.03586 -19.03405 -19.03146 -19.03076 -19.03067 -19.02959 -19.02922 -19.02917 -19.01645 -6.77866 -1.12098 -1.07963 -1.07682 -0.95896 -0.94486 -0.93551 -0.93378 -0.93242 -0.92909 -0.92661 -0.92581 -0.92280 -0.92032 -0.91580 -0.91317 -0.91175 -0.90739 -0.89792 -0.50221 -0.48006 -0.46247 -0.45547 -0.45220 -0.44976 -0.44785 -0.44505 -0.44457 -0.44231 -0.44043 -0.43852 -0.43757 -0.43426 -0.42973 -0.42560 -0.42098 -0.41789 -0.37108 -0.35491 -0.34900 -0.34649 -0.34264 -0.33979 -0.33100 -0.32712 -0.32563 -0.32224 -0.32133 -0.31341 -0.31088 -0.30621 -0.30468 -0.29670 -0.29455 -0.29073 -0.28902 -0.28396 -0.27265 -0.25908 -0.24781 -0.24604 -0.24044 -0.23819 -0.23620 -0.23473 -0.23343 -0.23203 -0.22804 -0.22648 -0.22290 -0.22146 -0.22096 -0.21157 0.06400 0.09401 0.10094 0.10585 0.13073 0.13980 0.14179 0.14980 0.15147 0.17540 0.17885 0.18468 0.18861 0.19208 0.19403 0.19779 0.20091 0.21913 0.22089 0.22562 0.22840 0.22893 0.23119 0.23716 0.24005 0.24271 0.24428 0.24973 0.25171 0.25967 0.26354 0.26801 0.26907 0.27262 0.27771 0.27932 0.28136 0.28523 0.29004 0.29168 0.29342 0.29786 0.30131 0.30393 0.30472 0.30909 0.31268 0.31546 0.31787 0.32168 0.32447 0.32742 0.33220 0.33362 0.33572 0.33690 0.33883 0.34190 0.34466 0.34550 0.34657 0.35196 0.35371 0.35656 0.35873 0.35989 0.36179 0.36505 0.36883 0.37432 0.37866 0.38900 0.39194 0.39694 0.39784 0.40752 0.41203 0.41937 0.42460 0.43395 0.44441 0.45414 0.46066 0.46762 0.47524 0.48260 0.49289 0.49800 0.50473 0.51289 0.52107 0.52874 0.53781 0.54291 0.54725 0.55220 0.56079 0.56759 0.58233 0.58966 0.59104 0.59529 0.60029 0.60387 0.61341 0.61585 0.62177 0.62779 0.63102 0.63494 0.64173 0.64685 0.64903 0.65431 0.66148 0.66588 0.67372 0.67770 0.68219 0.69106 0.69838 0.69866 0.70600 0.71123 0.71666 0.71862 0.73045 0.73539 0.74112 0.74679 0.75063 0.75627 0.75948 0.76843 0.77623 0.77882 0.79696 0.80518 0.81332 0.82739 0.86361 0.92462 1.02138 1.03204 1.04243 1.05638 1.05669 1.06330 1.06723 1.06979 1.07607 1.08059 1.08167 1.08511 1.09021 1.09492 1.10391 1.10681 1.10869 1.11203 1.11771 1.12060 1.12528 1.13474 1.14016 1.14437 1.14973 1.15325 1.15643 1.16362 1.17355 1.17864 1.18222 1.18865 1.19544 1.19940 1.20440 1.21252 1.22515 1.22850 1.23668 1.24252 1.24503 1.27204 1.27649 1.28829 1.29426 1.31249 1.34275 1.34579 1.35734 1.36003 1.36720 1.36982 1.38241 1.38669 1.39384 1.40204 1.41272 1.41728 1.42530 1.42734 1.43121 1.43731 1.44173 1.45705 1.45741 1.46414 1.46983 1.47277 1.47806 1.48026 1.48927 1.49570 1.49910 1.50588 1.51740 1.52191 1.52305 1.53321 1.53654 1.54256 1.55430 1.56161 1.56423 1.57204 1.57955 1.58240 1.58839 1.59534 1.60644 1.61669 1.62247 1.62742 1.63755 1.65125 1.65904 1.66033 1.66942 1.67639 1.68155 1.69311 1.70389 1.70698 1.71701 1.72303 1.72913 1.73045 1.74950 1.75901 1.76430 1.77627 1.78121 1.78918 1.79209 1.79516 1.80695 1.82333 1.83576 1.83780 1.84671 1.85291 1.87023 1.87128 1.87875 1.88574 1.88848 1.89131 1.90321 1.92170 1.94732 1.95937 1.97167 2.03660 2.12024 2.15306 2.16324 2.18105 2.19203 2.21799 2.22135 2.23230 2.23927 2.25337 2.26860 2.28717 2.30106 2.31384 2.32225 2.34430 2.35042 2.35724 2.37024 2.38116 2.38872 2.39476 2.40994 2.42028 2.42728 2.43850 2.44433 2.46618 2.48602 2.48860 2.49888 2.51199 2.53855 2.56957 2.61153 2.67176 2.67843 2.69400 2.70302 2.70895 2.71281 2.72977 2.74226 2.75585 2.76470 2.78011 2.79458 2.80933 2.81649 2.82444 2.83549 2.84866 2.85821 2.86421 2.87902 2.88426 2.89528 2.91062 2.92681 2.93859 2.95580 2.98009 3.02371 3.10649 3.16788 3.17490 3.17621 3.18192 3.18421 3.19167 3.19311 3.19422 3.19844 3.20393 3.20888 3.21494 3.21875 3.21991 3.22507 3.22851 3.23052 3.23276 3.23686 3.24167 3.24821 3.25245 3.25810 3.26916 3.26947 3.28358 3.29011 3.29642 3.30502 3.31216 3.32048 3.39469 3.40466 3.41321 3.43059 3.43773 3.44128 3.44257 3.44613 3.45291 3.45619 3.46015 3.46666 3.47444 3.48459 3.65445 3.76061 3.77383 3.78376 3.79629 3.79804 3.80429 3.80991 3.81279 3.81997 3.82102 3.83258 3.86420 3.87977 3.88401 3.89451 3.90629 3.91505 3.93262 3.93891 3.94379 3.97279 3.99183 3.99726 3.99888 4.00798 4.00950 4.01170 4.01794 4.02421 4.02878 4.02939 4.03698 4.04515 4.05536 4.06420 4.07410 4.09271 4.11877 4.17912 4.30065 4.31463 4.47542 4.74266 4.75438 5.10303 5.10786 5.11066 5.11903 5.12457 5.13544 5.14549 5.14819 5.15393 5.17050 5.17607 5.19143 5.22761 5.27067 5.38341 5.45942 5.46115 5.47145 5.48727 5.49655 5.50178 5.51053 5.51517 5.53345 5.54544 5.55787 5.57066 5.58668 5.60703 5.62940 5.71077 5.72489 5.74369 5.74411 5.74769 5.76271 5.76481 5.76636 5.77589 5.78528 5.79082 5.79936 5.80443 5.83098 5.84666 6.48723 6.49661 6.52666 6.55399 6.57812 6.59351 6.65743 6.74814 6.78096 14.68389 49.98229 49.98991 49.99756 50.00467 50.00751 50.00937 50.01449 50.01608 50.02387 50.02607 50.03360 50.04731 50.05518 50.05951 50.10542 66.94268 66.94754 66.96101 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 1.102891 -0.437653 -0.501720 -0.411117 -1.204410 0.363766 0.382471 -0.620822 0.263291 -0.654671 0.367409 0.354711 0.281459 -0.619689 0.265041 -0.645018 0.280604 -0.631216 0.306131 0.333754 -0.747061 0.412240 0.300210 -0.659603 0.286280 0.356176 -0.863166 0.414813 0.415038 -0.956705 0.426823 0.464364 -0.612922 0.274948 0.339809 -0.816478 0.472765 0.303498 -0.684252 0.360544 0.333680 -0.616953 0.284771 0.348349 -0.628740 0.308124 0.591464 0.316771 -1.00000 -1.76532830e-01 -8.81035472e-01 4.86777257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4487 -2.2394 1.2373 2.5975 -184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965 -14.8143 -7.6275 22.4418 3.1291 -5.0445 1.1965 35.3670 -59.7821 9.4637 -29.5855 24.8062 8.4591 -8.3750 -30.7981 -34.6852 2.1031 -5112.3116 -3581.2493 -2230.4379 14.6115 -73.2687 72.9695 -8.5764 -34.9608 42.5834 -1486.7714 -1026.9693 -948.4425 37.3503 6.3807 -1.6632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.388691 6.781E-9 2.185E-5 -8.9297622,-5.2836283,14.2133905,4.8881224,5.2357769,5.4818944 C01 [X(B1F3H29O15)] 0.3731861 0.9407372 0.1417221 0.000039466 0.000032589 -0.000122047 -0.000011140 0.000008558 0.000047478 -0.000000263 -0.000013507 -0.000000132 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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:.471,.8014,-1.2054;1.2148,.1099,-2.1969;1.1232,2.0365,-.8857;-.8012,1.1402,-1.7716;.329,.0306,-.0007;-3.1207,2.7646,-.6611;3.586,-1.6688,-.0651;-.5471,-2.3844,-2.5554;-.009,-1.6484,-2.8739;-.6339,3.2345,1.1727;-1.3195,3.4851,.5138;-.085,-2.6661,-1.7398;.1157,2.9925,.6101;-2.4297,3.3987,-.9418;-1.8527,2.8581,-1.4995;3.2368,-2.1386,.7264;3.1152,-1.4454,1.3876;-.1071,-.9538,3.516;.7583,-.7005,3.1626;-.7263,-.3346,3.0874;-2.6675,-.9512,-1.4182;-2.1188,-1.6111,-1.8926;-2.1221,-.1519,-1.4913;3.9351,-.6148,-1.4709;3.0822,-.4886,-1.9118;4.0966,.249,-1.0416;-1.6733,.7199,1.7347;-1.3985,1.6635,1.7691;-1.0651,.3734,1.0428;.6449,-2.6216,-.061;1.5905,-2.6439,.2076;.119,-2.9786,.7015;-3.1067,-1.8635,1.2104;-2.9478,-1.0433,1.6952;-2.9708,-1.6113,.2736;2.0733,.4758,1.9782;1.4218,.373,1.2342;1.7818,1.2446,2.4804;-.8664,-3.2968,2.0655;-1.7395,-2.9596,1.7767;-.5713,-2.6289,2.7131;3.8177,1.7581,.026;3.0315,2.1113,-.4164;3.4439,1.3265,.8131;-3.982,1.2993,.0741;-4.0576,.5292,-.5051;.3964,-.9548,-.1129;-3.3014,1.0471,.7252; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OBF3OH CONF13 gas EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.471,.8014,-1.2054;1.2148,.1099,-2.1969;1.1232,2.0365,-.8857;-.8012,1.1402,-1.7716;.329,.0306,-.0007;-3.1207,2.7646,-.6611;3.586,-1.6688,-.0651;-.5471,-2.3844,-2.5554;-.009,-1.6484,-2.8739;-.6339,3.2345,1.1727;-1.3195,3.4851,.5138;-.085,-2.6661,-1.7398;.1157,2.9925,.6101;-2.4297,3.3987,-.9418;-1.8527,2.8581,-1.4995;3.2368,-2.1386,.7264;3.1152,-1.4454,1.3876;-.1071,-.9538,3.516;.7583,-.7005,3.1626;-.7263,-.3346,3.0874;-2.6675,-.9512,-1.4182;-2.1188,-1.6111,-1.8926;-2.1221,-.1519,-1.4913;3.9351,-.6148,-1.4709;3.0822,-.4886,-1.9118;4.0966,.249,-1.0416;-1.6733,.7199,1.7347;-1.3985,1.6635,1.7691;-1.0651,.3734,1.0428;.6449,-2.6216,-.061;1.5905,-2.6439,.2076;.119,-2.9786,.7015;-3.1067,-1.8635,1.2104;-2.9478,-1.0433,1.6952;-2.9708,-1.6113,.2736;2.0733,.4758,1.9782;1.4218,.373,1.2342;1.7818,1.2446,2.4804;-.8664,-3.2968,2.0655;-1.7395,-2.9596,1.7768;-.5713,-2.6289,2.7131;3.8177,1.7581,.026;3.0315,2.1113,-.4164;3.4439,1.3265,.8131;-3.982,1.2993,.0741;-4.0576,.5292,-.5051;.3964,-.9548,-.1129;-3.3014,1.0471,.7252; Optimization 14H2OBF3OH CONF13 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/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 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 28 14 30 15 17 31 19 20 41 27 22 23 35 25 26 42 28 29 48 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4194 1.4328 1.4332 1.4372 1.8689 1.7748 1.6842 0.9941 0.9789 1.8519 0.9843 1.7914 0.9658 0.9788 1.8728 0.9833 0.968 1.8462 1.8327 1.8312 0.9676 0.9657 1.7986 0.9684 0.975 1.9147 1.9592 0.9806 0.9704 1.8412 0.9684 0.978 1.8695 0.9835 0.9842 1.9433 0.9832 0.9927 1.686 1.7126 0.9659 0.9797 1.8415 0.9943 0.9634 1.9899 0.9795 0.9759 0.9688 0.9723 0.9666 0.9751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 29 29 37 14 9 9 12 11 11 13 10 8 6 6 11 7 7 17 19 19 20 18 22 22 23 8 7 7 25 20 20 20 28 28 29 10 5 12 12 12 31 31 32 34 34 35 37 37 38 32 32 40 18 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 6 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 29 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 41 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 45 12 22 22 13 28 28 14 30 11 15 15 17 31 31 20 41 41 27 23 35 35 21 25 26 26 28 29 48 29 48 48 27 27 31 32 47 32 47 47 35 40 40 38 44 44 40 41 41 39 43 44 44 42 46 48 48 109.7112 107.7199 112.0874 106.7652 108.6833 111.728 113.8755 117.8333 116.1946 115.4958 92.2497 108.1213 103.9006 162.677 103.3621 105.6423 102.7215 102.371 98.314 107.2026 160.4708 160.9258 103.3202 102.965 97.0566 104.6354 103.1123 106.4955 103.9475 107.0038 102.5538 162.2357 101.7385 107.185 117.2009 156.7282 105.2083 101.9673 103.3088 110.9277 89.8362 148.6706 100.9359 95.2044 102.234 157.0599 165.1847 129.2918 118.9645 86.3926 106.9494 99.9372 107.5156 103.7988 103.2371 110.1452 105.92 93.2862 99.935 102.3623 103.1399 103.2777 161.8442 98.8942 99.2786 102.6812 158.1982 115.3931 98.3432 104.4017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 16 4 24 16 30 21 5 33 5 27 16 4 24 16 30 21 5 33 5 27 7 23 26 31 32 35 37 40 47 48 7 23 26 31 32 35 37 40 47 48 24 21 42 30 39 33 36 39 30 45 24 21 42 30 39 33 36 39 30 45 4 8 1 2 6 5 7 1 7 4 4 8 1 2 6 5 7 1 7 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.2364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9612 163.0664 167.0141 170.4959 176.0112 176.5004 165.5513 175.2082 168.0924 176.6542 179.5009 169.0485 192.2509 184.3453 174.7336 184.6335 171.2894 171.4386 184.7278 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 37 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 45 45 14 14 17 17 31 31 9 22 9 12 13 28 11 13 10 10 8 8 8 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 23 23 7 7 25 25 20 29 48 20 28 48 20 20 28 28 29 29 12 12 31 31 47 47 34 34 35 35 37 38 32 40 26 43 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 6 6 6 6 16 16 16 16 8 8 8 8 10 10 10 10 11 11 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 36 36 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 29 29 29 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 14 14 45 45 24 24 24 24 12 12 22 22 11 11 28 28 14 14 30 30 30 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 42 42 42 42 28 28 28 29 29 29 45 45 45 45 45 45 39 39 39 39 39 39 39 39 39 39 44 44 41 41 44 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 27 27 27 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 11 15 46 48 25 26 25 26 30 30 21 21 14 14 27 27 6 15 31 32 47 12 32 47 12 32 47 27 27 39 39 28 29 48 8 8 34 40 34 40 43 44 43 44 10 10 10 5 5 5 6 46 6 46 6 46 40 41 40 41 40 41 32 41 32 41 42 42 18 18 36 36 90.9924 -151.2291 -32.5307 -154.7146 97.2738 -24.8142 83.8549 -24.1566 -146.2446 -33.6965 -141.7081 96.2039 -58.2568 53.9401 -92.5584 28.7937 134.2098 -34.2628 95.4092 -154.4821 104.0267 -126.3014 -16.1927 -161.0288 -31.3569 78.7518 82.3934 -19.8759 -41.1178 -143.3872 -150.2318 107.4989 -41.7461 58.8601 -87.8722 22.4853 -94.1308 12.0643 14.6197 120.8148 60.484 -49.2548 -40.5203 67.4933 50.8341 -58.9239 73.9177 -31.8595 75.3546 -29.8119 -110.775 97.1653 -10.8806 20.6231 -171.5379 -63.4188 128.2282 -63.9327 44.1863 50.0045 -61.3418 -76.26 32.7856 -105.5524 -3.8975 109.8588 26.88 -96.6901 135.7144 27.3019 22.38 -86.0325 -114.2521 -11.0504 -8.5269 94.6748 114.6589 20.6006 -82.9508 -72.9742 38.3254 136.1667 179.3821 -64.1099 28.6848 145.1928 -72.8899 43.6182 -34.2804 -140.0453 162.2487 56.4838 57.7693 -47.9956 -97.5538 6.438 10.1581 114.1499 13.0663 -93.731 52.6511 -53.6672 -80.9528 20.4286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00046 0.00051 0.00053 0.00059 0.00072 0.00090 0.00108 0.00113 0.00170 0.00217 0.00238 0.00303 0.00330 0.00340 0.00387 0.00424 0.00442 0.00477 0.00514 0.00567 0.00597 0.00618 0.00653 0.00687 0.00719 0.00771 0.00801 0.00899 0.00904 0.00942 0.00983 0.01000 0.01011 0.01046 0.01122 0.01134 0.01153 0.01219 0.01250 0.01296 0.01342 0.01388 0.01434 0.01439 0.01491 0.01633 0.01650 0.01663 0.01693 0.01738 0.01825 0.01873 0.01905 0.01916 0.01942 0.01999 0.02062 0.02115 0.02174 0.02185 0.02254 0.02275 0.02394 0.02429 0.02536 0.02568 0.02727 0.02794 0.02861 0.02899 0.03126 0.03295 0.03353 0.03440 0.03632 0.03903 0.04053 0.04411 0.04494 0.04728 0.05009 0.05348 0.05749 0.06234 0.06536 0.07100 0.07382 0.07690 0.07834 0.08400 0.08656 0.09227 0.09318 0.09527 0.10139 0.10529 0.11295 0.12725 0.14509 0.15742 0.18430 0.21844 0.24104 0.24389 0.27622 0.29492 0.36769 0.38932 0.41584 0.42404 0.44091 0.44137 0.44930 0.44980 0.45390 0.46020 0.47107 0.47257 0.47484 0.47625 0.47748 0.48169 0.48821 0.49579 0.49780 0.50707 0.51000 0.51120 0.51302 0.51358 0.52007 0.52101 0.52207 0.52409 0.52450 0.53345 0.66632 Angle between quadratic step and forces= 80.90 degrees. 1 2 3 0.00099074 0.00001673 0.00000000 0.00000354 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.68227 2.70758 2.70829 2.71582 3.53179 3.35389 3.18268 1.87857 1.84992 3.49958 1.86010 3.38529 1.82517 1.84961 3.53907 1.85822 1.82923 3.48873 3.46339 3.46037 1.82846 1.82492 3.39886 1.83010 1.84241 3.61833 3.70240 1.85311 1.83372 3.47930 1.83002 1.84823 3.53285 1.85845 1.85985 3.67240 1.85799 1.87595 3.18615 3.23628 1.82534 1.85129 3.48001 1.87897 1.82061 3.76039 1.85092 1.84427 1.83078 1.83745 1.82657 1.84267 1.91482 1.88007 1.95629 1.86341 1.89688 1.95002 1.98750 2.05658 2.02798 2.01578 1.61006 1.88707 1.81341 2.83925 1.80401 1.84381 1.79283 1.78671 1.71590 1.87104 2.80074 2.80869 1.80328 1.79708 1.69396 1.82623 1.79965 1.85870 1.81423 1.86757 1.78990 2.83155 1.77567 1.87073 2.04554 2.73542 1.83623 1.77967 1.80308 1.93605 1.56794 2.59479 1.76166 1.66163 1.78432 2.74121 2.88302 2.25657 2.07632 1.50784 1.86662 1.74423 1.87650 1.81163 1.80183 1.92240 1.84865 1.62815 1.74420 1.78656 1.80013 1.80254 2.82471 1.72603 1.73274 1.79213 2.76108 2.01399 1.71641 1.82215 2.95373 2.93148 2.84604 2.91495 2.97572 3.07197 3.08051 2.88941 3.05796 2.93376 3.08320 3.13288 2.95045 3.35541 3.21743 3.04968 3.22246 2.98956 2.99217 3.22411 1.58812 -2.63945 -0.56777 -2.70028 1.69775 -0.43309 1.46354 -0.42161 -2.55245 -0.58812 -2.47327 1.67908 -1.01677 0.94143 -1.61545 0.50255 2.34240 -0.59800 1.66520 -2.69622 1.81561 -2.20437 -0.28262 -2.81048 -0.54728 1.37448 1.43804 -0.34690 -0.71764 -2.50258 -2.62204 1.87621 -0.72861 1.02730 -1.53366 0.39244 -1.64289 0.21056 0.25516 2.10862 1.05564 -0.85966 -0.70721 1.17798 0.88722 -1.02842 1.29011 -0.55605 1.31519 -0.52032 -1.93339 1.69585 -0.18990 0.35994 -2.99390 -1.10687 2.23800 -1.11584 0.77120 0.87274 -1.07062 -1.33099 0.57222 -1.84224 -0.06802 1.91740 0.46914 -1.68756 2.36866 0.47651 0.39061 -1.50155 -1.99407 -0.19287 -0.14882 1.65239 2.00118 0.35955 -1.44776 -1.27364 0.66890 2.37656 3.13081 -1.11893 0.50064 2.53409 -1.27217 0.76128 -0.59831 -2.44425 2.83177 0.98583 1.00826 -0.83768 -1.70263 0.11236 0.17729 1.99229 0.22805 -1.63591 0.91894 -0.93667 -1.41289 0.35655 -0.00004 -0.00001 0.00000 0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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0.2472914 0.2048322 0.1750570 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= 5.83D-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= 604 600 600 604 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38869095943 -1471.38869096 1 1.466805467627e+03 -7.804000840553e+03 2.716187440968e+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= 810000000 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 77.15% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.42D+01 1.11D+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= 5.39D+00 2.73D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.49D-02 1.76D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.51D-04 1.05D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.86D-07 4.56D-05. 100 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.06D-10 1.12D-06. 8 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.51D-13 3.01D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 2.68D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 831 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.001 0.950 149.642 -1.006 -0.240 143.026 179.356 1.099 178.643 -0.543 -0.684 178.312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32833.900S Tue Nov 5 21:57:46 2024 -24.56968 -24.56673 -24.56651 -19.06678 -19.04642 -19.04202 -19.04011 -19.03781 -19.03637 -19.03586 -19.03405 -19.03146 -19.03076 -19.03067 -19.02959 -19.02922 -19.02917 -19.01645 -6.77866 -1.12098 -1.07963 -1.07682 -0.95896 -0.94486 -0.93551 -0.93378 -0.93242 -0.92909 -0.92661 -0.92581 -0.92280 -0.92032 -0.91580 -0.91317 -0.91175 -0.90739 -0.89792 -0.50221 -0.48006 -0.46247 -0.45547 -0.45220 -0.44976 -0.44785 -0.44505 -0.44457 -0.44231 -0.44043 -0.43852 -0.43757 -0.43426 -0.42973 -0.42560 -0.42098 -0.41789 -0.37108 -0.35491 -0.34900 -0.34649 -0.34264 -0.33979 -0.33100 -0.32712 -0.32563 -0.32224 -0.32133 -0.31341 -0.31088 -0.30621 -0.30468 -0.29670 -0.29455 -0.29073 -0.28902 -0.28396 -0.27265 -0.25908 -0.24781 -0.24604 -0.24044 -0.23819 -0.23620 -0.23473 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1.69311 1.70389 1.70698 1.71701 1.72303 1.72913 1.73045 1.74950 1.75901 1.76430 1.77627 1.78121 1.78918 1.79209 1.79516 1.80695 1.82333 1.83576 1.83780 1.84671 1.85291 1.87023 1.87128 1.87875 1.88574 1.88848 1.89131 1.90321 1.92170 1.94732 1.95937 1.97167 2.03660 2.12024 2.15306 2.16324 2.18105 2.19203 2.21799 2.22135 2.23230 2.23927 2.25337 2.26860 2.28717 2.30106 2.31384 2.32225 2.34430 2.35042 2.35724 2.37024 2.38116 2.38872 2.39476 2.40994 2.42028 2.42728 2.43850 2.44433 2.46618 2.48602 2.48860 2.49888 2.51199 2.53855 2.56957 2.61153 2.67176 2.67843 2.69400 2.70302 2.70895 2.71281 2.72977 2.74226 2.75585 2.76470 2.78011 2.79458 2.80933 2.81649 2.82444 2.83549 2.84866 2.85821 2.86421 2.87902 2.88426 2.89528 2.91062 2.92681 2.93859 2.95580 2.98009 3.02371 3.10649 3.16788 3.17490 3.17621 3.18192 3.18421 3.19167 3.19311 3.19422 3.19844 3.20393 3.20888 3.21494 3.21875 3.21991 3.22507 3.22851 3.23052 3.23276 3.23686 3.24167 3.24821 3.25245 3.25810 3.26916 3.26947 3.28358 3.29011 3.29642 3.30502 3.31216 3.32048 3.39469 3.40466 3.41321 3.43059 3.43773 3.44128 3.44257 3.44613 3.45291 3.45619 3.46015 3.46666 3.47444 3.48459 3.65445 3.76061 3.77383 3.78376 3.79629 3.79804 3.80429 3.80991 3.81279 3.81997 3.82102 3.83258 3.86420 3.87977 3.88401 3.89451 3.90629 3.91505 3.93262 3.93891 3.94379 3.97279 3.99183 3.99726 3.99888 4.00798 4.00950 4.01170 4.01794 4.02421 4.02878 4.02939 4.03698 4.04515 4.05536 4.06420 4.07410 4.09271 4.11877 4.17912 4.30065 4.31463 4.47542 4.74266 4.75438 5.10303 5.10786 5.11066 5.11903 5.12457 5.13544 5.14549 5.14819 5.15393 5.17050 5.17607 5.19143 5.22761 5.27067 5.38341 5.45942 5.46115 5.47145 5.48727 5.49655 5.50178 5.51053 5.51517 5.53345 5.54544 5.55787 5.57066 5.58668 5.60703 5.62940 5.71077 5.72489 5.74369 5.74411 5.74769 5.76271 5.76481 5.76636 5.77589 5.78528 5.79082 5.79936 5.80443 5.83098 5.84666 6.48723 6.49661 6.52666 6.55399 6.57812 6.59351 6.65743 6.74814 6.78096 14.68389 49.98229 49.98991 49.99756 50.00467 50.00751 50.00937 50.01449 50.01608 50.02387 50.02607 50.03360 50.04731 50.05518 50.05951 50.10542 66.94268 66.94754 66.96101 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 1.102891 -0.437653 -0.501720 -0.411117 -1.204410 0.363766 0.382472 -0.620822 0.263291 -0.654672 0.367409 0.354711 0.281459 -0.619689 0.265041 -0.645019 0.280604 -0.631216 0.306131 0.333754 -0.747061 0.412240 0.300210 -0.659603 0.286280 0.356176 -0.863166 0.414813 0.415038 -0.956705 0.426823 0.464364 -0.612922 0.274948 0.339809 -0.816477 0.472765 0.303498 -0.684252 0.360544 0.333680 -0.616953 0.284771 0.348349 -0.628740 0.308124 0.591464 0.316772 -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 1.102891 -0.437653 -0.501720 -0.411117 -0.612947 -0.002820 -0.005804 0.009118 0.018057 0.008668 -0.034611 -0.017147 -0.033314 -0.065518 0.001835 -0.040214 0.009972 0.016167 -0.003844 -1.00000 -1.76532427e-01 -8.81035559e-01 4.86776841e-01 1.54001373e+02 9.50496850e-01 1.49641809e+02 -1.00640024e+00 -2.40088953e-01 1.43026099e+02 -4.6587 -0.0002 0.0005 0.0009 0.4725 5.0506 34.7745 47.7350 52.9860 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 34.7695 47.7331 52.9856 59.1932 65.6805 67.8898 68.7669 72.9612 74.1741 75.6528 82.2870 86.6124 89.4367 91.1481 95.4016 96.8966 102.7463 111.6943 114.0840 116.7636 126.2365 134.7850 142.8369 148.9804 157.1389 165.4035 183.5213 187.5546 192.2179 199.0685 211.2994 217.9926 224.4834 227.2761 234.9098 245.5700 247.9776 252.6015 268.7648 270.5913 283.7638 318.1881 343.6354 355.7091 376.5873 387.1360 392.7947 411.2148 417.4389 421.8302 423.8745 442.1636 451.3759 457.1917 473.1356 483.3176 495.7712 508.3525 515.1355 521.1111 530.1801 546.3446 551.2929 563.0128 568.6355 579.7531 602.3997 615.2435 624.5394 632.8673 646.8533 662.6839 686.9715 702.5766 710.0858 719.4827 741.8016 745.8910 764.5228 780.5822 814.5380 845.8257 854.6899 866.5292 893.3906 913.8012 934.2973 947.6631 964.5420 990.8535 1018.7481 1047.9456 1091.1876 1101.7268 1338.3537 1660.3632 1665.3052 1688.7703 1694.5094 1698.2023 1703.5017 1705.4297 1720.4917 1723.0605 1728.4976 1730.6343 1734.5222 1742.9939 1745.1675 3154.3544 3248.9335 3295.1304 3412.0415 3436.2407 3455.5197 3478.8924 3496.8563 3501.2375 3539.7509 3554.2229 3563.9697 3567.7007 3581.1724 3596.4206 3623.0065 3646.0969 3677.2558 3727.2441 3757.3765 3766.0144 3773.1684 3778.5507 3790.2031 3801.9070 3812.8930 3813.6072 3818.3907 3851.4110 7.2658 6.9825 6.9627 6.9453 7.5012 6.8651 6.7937 7.5296 7.2096 7.3564 7.4983 7.4151 6.7338 7.1014 6.3671 6.6551 8.3122 6.0606 6.6549 6.4771 7.6431 6.7081 7.7583 6.6700 8.1316 6.6941 7.1549 7.2419 7.3583 6.8567 6.6287 7.1387 7.4173 6.4940 6.6847 6.8839 7.1857 6.2566 5.8322 6.0782 5.6619 6.4532 1.2482 4.5928 1.0870 3.2379 1.0472 1.0929 1.0552 1.1538 1.0863 1.0987 1.0420 1.0801 1.0566 1.0786 1.2045 3.6644 2.2630 1.7006 1.6526 1.1198 1.1330 1.1335 1.2733 1.0594 1.0688 1.0631 1.0554 1.0779 1.0637 1.0548 1.0589 1.0728 1.0741 1.0575 1.0881 5.9943 1.0833 1.0572 1.0706 1.0496 1.0588 1.0731 1.1619 1.0770 1.5267 1.1349 1.3659 1.8652 1.9584 1.3072 1.2642 2.7585 1.1525 1.0766 1.0710 1.0772 1.0773 1.0754 1.0747 1.0736 1.0701 1.0709 1.0740 1.0656 1.0728 1.0713 1.0680 1.0700 1.0675 1.0717 1.0639 1.0626 1.0653 1.0675 1.0615 1.0642 1.0629 1.0611 1.0585 1.0606 1.0604 1.0620 1.0622 1.0606 1.0551 1.0653 1.0706 1.0700 1.0666 1.0686 1.0669 1.0670 1.0676 1.0693 1.0674 1.0662 0.0052 0.0094 0.0115 0.0143 0.0191 0.0186 0.0189 0.0236 0.0234 0.0248 0.0299 0.0328 0.0317 0.0348 0.0341 0.0368 0.0517 0.0445 0.0510 0.0520 0.0718 0.0718 0.0933 0.0872 0.1183 0.1079 0.1420 0.1501 0.1602 0.1601 0.1744 0.1999 0.2202 0.1976 0.2173 0.2446 0.2603 0.2352 0.2482 0.2622 0.2686 0.3849 0.0868 0.3424 0.0908 0.2859 0.0952 0.1089 0.1083 0.1210 0.1150 0.1266 0.1251 0.1330 0.1394 0.1484 0.1744 0.5579 0.3538 0.2721 0.2737 0.1969 0.2029 0.2117 0.2426 0.2098 0.2285 0.2371 0.2425 0.2544 0.2622 0.2729 0.2944 0.3120 0.3191 0.3225 0.3528 1.9649 0.3731 0.3795 0.4185 0.4424 0.4557 0.4747 0.5464 0.5299 0.7852 0.6005 0.7487 1.0789 1.1975 0.8458 0.8869 1.9728 1.2162 1.7487 1.7500 1.8100 1.8225 1.8273 1.8375 1.8397 1.8663 1.8733 1.8906 1.8804 1.9017 1.9176 1.9165 6.2727 6.6387 6.8560 7.2977 7.3926 7.4948 7.6119 7.6475 7.6866 7.8465 7.8977 7.9214 7.9538 8.0127 8.0928 8.2147 8.3072 8.4064 8.7195 8.9054 8.9413 8.9469 8.9888 9.0303 9.0867 9.1446 9.1630 9.1690 9.3178 1.5883 1.4427 0.2922 1.2532 0.1014 0.6633 0.3018 0.5601 0.4533 0.2550 1.3476 1.5810 0.7605 2.1021 1.0310 0.1119 2.6503 1.1742 0.5856 0.6938 2.9383 0.2410 3.2891 4.2626 2.8856 2.7504 18.0016 10.1628 5.9911 20.9902 27.6414 3.4723 31.7281 9.2893 50.2715 29.3941 28.9720 13.7154 7.1939 1.0505 9.6608 3.4619 43.2106 34.5555 3.9071 44.7035 35.0558 66.5392 11.5858 26.8573 40.2636 4.7005 28.3263 21.9933 9.2036 13.5414 22.4515 22.0792 16.3209 2.3088 50.2972 54.6519 58.0650 4.2857 59.5769 30.4287 197.6373 15.8932 18.8253 79.6302 45.4404 185.0986 124.6268 284.7561 147.8499 153.0032 95.6504 58.7137 171.5944 251.7673 582.8879 51.8595 441.2820 344.6193 157.1953 11.3658 70.2743 214.7208 349.5966 227.5935 172.5803 97.3867 107.2119 391.3920 106.2449 180.1637 53.0723 50.4968 142.4195 88.7974 134.9843 124.5875 123.9571 54.9754 11.2404 116.5386 119.2073 18.8427 81.7940 922.4175 776.7899 953.8300 703.8945 321.2433 376.0097 663.3089 729.3387 668.3513 732.8896 408.7002 362.6522 509.2092 265.8495 362.3102 683.5143 161.9421 301.0043 240.8857 141.9787 78.7411 321.6722 287.5607 186.4791 14.7083 28.8240 364.6880 132.2391 54.8559 -0.01 -0.02 0.12 -0.01 -0.05 0.11 -0.01 0.00 0.15 -0.01 -0.01 0.13 -0.03 0.00 0.09 0.14 0.04 -0.16 -0.06 0.08 -0.14 -0.03 -0.08 0.02 -0.03 -0.08 0.06 0.29 -0.10 -0.08 0.24 -0.06 -0.15 -0.01 -0.06 0.02 0.24 -0.11 0.01 0.19 0.00 -0.19 0.14 0.01 -0.13 -0.07 0.08 -0.14 -0.11 0.08 -0.12 -0.00 -0.05 0.03 -0.02 -0.02 -0.01 -0.01 -0.06 0.04 -0.03 -0.03 0.02 -0.03 -0.05 0.00 -0.03 -0.02 0.05 -0.04 0.06 -0.14 -0.01 0.05 -0.08 -0.08 0.07 -0.13 0.04 -0.04 0.02 0.12 -0.06 -0.02 0.01 -0.04 0.06 0.02 -0.01 0.01 -0.00 0.02 -0.04 0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.01 -0.03 -0.01 0.01 -0.18 0.12 -0.02 -0.11 0.06 0.03 -0.28 0.10 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.00 -0.03 0.04 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF13/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 CONF13 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 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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:-.3859,-1.2642,-.8491;-1.3016,-1.0892,-1.9194;-.7694,-2.4011,-.066;.8953,-1.566,-1.4161;-.3302,-.1122,.0083;3.5411,-2.3053,-.1104;-3.8524,.9057,-.2329;-.0758,1.3785,-3.284;-.4783,.5006,-3.2767;1.2945,-2.5102,2.0526;1.9789,-2.858,1.4381;-.5387,1.8457,-2.5591;.483,-2.6031,1.5331;2.9712,-3.1008,-.0835;2.2715,-2.8881,-.7169;-3.5582,1.6703,.3127;-3.2696,1.2783,1.1467;.0973,2.0847,2.9267;-.7208,1.5875,2.7802;.8002,1.4651,2.6574;2.3395,.7926,-1.9931;1.649,1.149,-2.5913;1.9555,-.06,-1.7342;-4.0672,-.6114,-1.1612;-3.2311,-.7416,-1.6321;-4.0356,-1.2874,-.4551;1.8582,.1771,1.6278;1.7729,-.7277,2.0036;1.1581,.1589,.9364;-1.1545,2.2663,-.8867;-2.0707,2.2259,-.5321;-.6668,2.9455,-.3516;2.736,2.6163,.1169;2.7647,2.0002,.8602;2.6009,2.0371,-.6616;-1.8463,-.1232,2.2125;-1.2681,-.1794,1.4056;-1.3853,-.6124,2.9026;.311,3.8717,.7062;1.2158,3.6024,.4451;.1856,3.4305,1.5676;-3.4136,-2.2673,1.0105;-2.5991,-2.6187,.621;-3.0881,-1.5353,1.5617;4.1421,-.5568,-.0058;4.0364,-.0332,-.8114;-.5924,.7486,-.4141;3.4619,-.2093,.6003; 0.2472914 0.2048322 0.1750570 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= 5.83D-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= 604 600 600 600 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38869095936 -1471.38869096 1 1.466805484176e+03 -7.804000846432e+03 2.716187430298e+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. PT218S Tue Nov 5 21:58:14 2024 -24.56968 -24.56673 -24.56651 -19.06678 -19.04642 -19.04202 -19.04011 -19.03781 -19.03637 -19.03586 -19.03405 -19.03146 -19.03076 -19.03067 -19.02959 -19.02922 -19.02917 -19.01645 -6.77866 -1.12098 -1.07963 -1.07682 -0.95896 -0.94486 -0.93551 -0.93378 -0.93242 -0.92909 -0.92661 -0.92581 -0.92280 -0.92032 -0.91580 -0.91317 -0.91175 -0.90739 -0.89792 -0.50221 -0.48006 -0.46247 -0.45547 -0.45220 -0.44976 -0.44785 -0.44505 -0.44457 -0.44231 -0.44043 -0.43852 -0.43757 -0.43426 -0.42973 -0.42560 -0.42098 -0.41789 -0.37108 -0.35491 -0.34900 -0.34649 -0.34264 -0.33979 -0.33100 -0.32712 -0.32563 -0.32224 -0.32133 -0.31341 -0.31088 -0.30621 -0.30468 -0.29670 -0.29455 -0.29073 -0.28902 -0.28396 -0.27265 -0.25908 -0.24781 -0.24604 -0.24044 -0.23819 -0.23620 -0.23473 -0.23343 -0.23203 -0.22804 -0.22648 -0.22290 -0.22146 -0.22096 -0.21157 0.06400 0.09401 0.10094 0.10585 0.13073 0.13980 0.14179 0.14980 0.15147 0.17540 0.17885 0.18468 0.18861 0.19208 0.19403 0.19779 0.20091 0.21913 0.22089 0.22562 0.22840 0.22893 0.23119 0.23716 0.24005 0.24271 0.24428 0.24973 0.25171 0.25967 0.26354 0.26801 0.26907 0.27262 0.27771 0.27932 0.28136 0.28523 0.29004 0.29168 0.29342 0.29786 0.30131 0.30393 0.30472 0.30909 0.31268 0.31546 0.31787 0.32168 0.32447 0.32742 0.33220 0.33362 0.33572 0.33690 0.33883 0.34190 0.34466 0.34550 0.34657 0.35196 0.35371 0.35656 0.35873 0.35989 0.36179 0.36505 0.36883 0.37432 0.37866 0.38900 0.39194 0.39694 0.39784 0.40752 0.41203 0.41937 0.42460 0.43395 0.44441 0.45414 0.46066 0.46762 0.47524 0.48260 0.49289 0.49800 0.50473 0.51289 0.52107 0.52874 0.53781 0.54291 0.54725 0.55220 0.56079 0.56759 0.58233 0.58966 0.59104 0.59529 0.60029 0.60387 0.61341 0.61585 0.62177 0.62779 0.63102 0.63494 0.64173 0.64685 0.64903 0.65431 0.66148 0.66588 0.67372 0.67770 0.68219 0.69106 0.69838 0.69866 0.70600 0.71123 0.71666 0.71862 0.73045 0.73539 0.74112 0.74679 0.75063 0.75627 0.75948 0.76843 0.77623 0.77882 0.79696 0.80518 0.81332 0.82739 0.86361 0.92462 1.02138 1.03204 1.04243 1.05638 1.05669 1.06330 1.06723 1.06979 1.07607 1.08059 1.08167 1.08511 1.09021 1.09492 1.10391 1.10681 1.10869 1.11203 1.11771 1.12060 1.12528 1.13474 1.14016 1.14437 1.14973 1.15325 1.15643 1.16362 1.17355 1.17864 1.18222 1.18865 1.19544 1.19940 1.20440 1.21252 1.22515 1.22850 1.23668 1.24252 1.24503 1.27204 1.27649 1.28829 1.29426 1.31249 1.34275 1.34579 1.35734 1.36003 1.36720 1.36982 1.38241 1.38669 1.39384 1.40204 1.41272 1.41728 1.42530 1.42734 1.43121 1.43731 1.44173 1.45705 1.45741 1.46414 1.46983 1.47277 1.47806 1.48026 1.48927 1.49570 1.49910 1.50588 1.51740 1.52191 1.52305 1.53321 1.53654 1.54256 1.55430 1.56161 1.56423 1.57204 1.57955 1.58240 1.58839 1.59534 1.60644 1.61669 1.62247 1.62742 1.63755 1.65125 1.65904 1.66033 1.66942 1.67639 1.68155 1.69311 1.70389 1.70698 1.71701 1.72303 1.72913 1.73045 1.74950 1.75901 1.76430 1.77627 1.78121 1.78918 1.79209 1.79516 1.80695 1.82333 1.83576 1.83780 1.84671 1.85291 1.87023 1.87128 1.87875 1.88574 1.88848 1.89131 1.90321 1.92170 1.94732 1.95937 1.97167 2.03660 2.12024 2.15306 2.16324 2.18105 2.19203 2.21799 2.22135 2.23230 2.23927 2.25337 2.26860 2.28717 2.30106 2.31384 2.32225 2.34430 2.35042 2.35724 2.37024 2.38116 2.38872 2.39476 2.40994 2.42028 2.42728 2.43850 2.44433 2.46618 2.48602 2.48860 2.49888 2.51199 2.53855 2.56957 2.61153 2.67176 2.67843 2.69400 2.70302 2.70895 2.71281 2.72977 2.74226 2.75585 2.76470 2.78011 2.79458 2.80933 2.81649 2.82444 2.83549 2.84866 2.85821 2.86421 2.87902 2.88426 2.89528 2.91062 2.92681 2.93859 2.95580 2.98009 3.02371 3.10649 3.16788 3.17490 3.17621 3.18192 3.18421 3.19167 3.19311 3.19422 3.19844 3.20393 3.20888 3.21494 3.21875 3.21991 3.22507 3.22851 3.23052 3.23276 3.23686 3.24167 3.24821 3.25245 3.25810 3.26916 3.26947 3.28358 3.29011 3.29642 3.30502 3.31216 3.32048 3.39469 3.40466 3.41321 3.43059 3.43773 3.44128 3.44257 3.44613 3.45291 3.45619 3.46015 3.46666 3.47444 3.48459 3.65445 3.76061 3.77383 3.78376 3.79629 3.79804 3.80429 3.80991 3.81279 3.81997 3.82102 3.83258 3.86420 3.87977 3.88401 3.89451 3.90629 3.91505 3.93262 3.93891 3.94379 3.97279 3.99183 3.99726 3.99888 4.00798 4.00950 4.01170 4.01793 4.02421 4.02878 4.02939 4.03698 4.04515 4.05536 4.06420 4.07410 4.09271 4.11877 4.17912 4.30065 4.31463 4.47542 4.74266 4.75438 5.10303 5.10786 5.11066 5.11903 5.12457 5.13544 5.14549 5.14819 5.15393 5.17050 5.17607 5.19143 5.22761 5.27067 5.38341 5.45942 5.46115 5.47145 5.48727 5.49655 5.50178 5.51053 5.51517 5.53345 5.54544 5.55787 5.57066 5.58668 5.60703 5.62940 5.71077 5.72489 5.74369 5.74411 5.74769 5.76271 5.76481 5.76636 5.77589 5.78528 5.79082 5.79936 5.80443 5.83098 5.84666 6.48723 6.49661 6.52666 6.55399 6.57812 6.59351 6.65743 6.74814 6.78096 14.68389 49.98229 49.98991 49.99756 50.00467 50.00751 50.00937 50.01449 50.01608 50.02387 50.02607 50.03360 50.04731 50.05518 50.05951 50.10542 66.94268 66.94754 66.96101 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 1.102892 -0.437654 -0.501720 -0.411117 -1.204410 0.363766 0.382471 -0.620822 0.263291 -0.654671 0.367409 0.354711 0.281459 -0.619689 0.265041 -0.645018 0.280604 -0.631216 0.306131 0.333754 -0.747061 0.412240 0.300211 -0.659603 0.286280 0.356176 -0.863166 0.414813 0.415039 -0.956705 0.426823 0.464364 -0.612922 0.274948 0.339809 -0.816478 0.472765 0.303498 -0.684252 0.360544 0.333680 -0.616953 0.284771 0.348349 -0.628740 0.308124 0.591464 0.316771 -1.00000 -0.4487 -2.2394 1.2373 2.5975 -184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965 -14.8143 -7.6275 22.4418 3.1291 -5.0445 1.1965 35.3670 -59.7821 9.4637 -29.5855 24.8062 8.4591 -8.3750 -30.7981 -34.6852 2.1031 -5112.3115 -3581.2492 -2230.4378 14.6115 -73.2687 72.9695 -8.5764 -34.9608 42.5834 -1486.7713 -1026.9693 -948.4424 37.3503 6.3808 -1.6632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF13 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.388691 RMSD=2.706e-09 Dipole=0.3731859,0.9407374,0.1417221 Quadrupole=-8.9297641,-5.2836254,14.2133895,4.8881214,5.2357797,5.4818958 PG=C01 [X(B1F3H29O15)] 0 0.4710276217 0.8014348257 -1.2053513788 0 1.2148228531 0.1098752873 -2.1969128451 0 1.1232363144 2.0364910962 -0.8857370855 0 -0.8012092733 1.1402210851 -1.7715607353 0 0.3289868786 0.030629529 -0.0007406864 0 -3.1206937833 2.7645829007 -0.6610910907 0 3.585951677 -1.6688316003 -0.0650577667 0 -0.5471002471 -2.3844167974 -2.5553570856 0 -0.008955888 -1.6483694609 -2.873921002 0 -0.6338974745 3.2344879208 1.1726729145 0 -1.3194865071 3.4851427624 0.5138311742 0 -0.0849953231 -2.6661264855 -1.7398280796 0 0.1157106066 2.9924718357 0.6100771056 0 -2.4297059728 3.3986515992 -0.9418131299 0 -1.852656122 2.8580597651 -1.4994682962 0 3.2368150183 -2.1385846092 0.7263515485 0 3.1152358353 -1.4454028212 1.3876451852 0 -0.1070562971 -0.9537884212 3.515957916 0 0.7583119089 -0.7005112894 3.1625747731 0 -0.7262914125 -0.3345700757 3.0873896916 0 -2.6674660761 -0.9511876236 -1.4182288368 0 -2.1187727076 -1.6111070069 -1.8926335855 0 -2.122148251 -0.1518825613 -1.4913186162 0 3.9350948488 -0.614825111 -1.470886302 0 3.0821857937 -0.4886470508 -1.9118272917 0 4.0965687799 0.2489894055 -1.041571472 0 -1.6733104558 0.7198785754 1.7346703076 0 -1.3985256119 1.6635322041 1.7691020868 0 -1.065053388 0.3734156169 1.0428452453 0 0.6449238714 -2.6216355827 -0.0610330457 0 1.5904586492 -2.6439217626 0.2075905789 0 0.1189506029 -2.9785735256 0.7014796395 0 -3.106659525 -1.8634950478 1.21040184 0 -2.9478067809 -1.0432741259 1.6951908851 0 -2.9708144315 -1.6112621236 0.2735692018 0 2.0733043832 0.4758486182 1.9782482264 0 1.4218182639 0.3730347166 1.2341758919 0 1.7817621927 1.2446232643 2.4804214955 0 -0.8664354464 -3.2967753267 2.0655302799 0 -1.7395125741 -2.9595977747 1.7767499731 0 -0.571257549 -2.628947701 2.7131023324 0 3.8176705909 1.7581170219 0.026038418 0 3.0314683652 2.1113407231 -0.416351952 0 3.4439138783 1.3264773952 0.8130786704 0 -3.9820150031 1.2992887429 0.0741340337 0 -4.0576329292 0.5292279711 -0.5051421478 0 0.3963859824 -0.9548230453 -0.1128560684 0 -3.3013752243 1.0470771428 0.7252391443 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=checkguess=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:.471,.8014,-1.2054;1.2148,.1099,-2.1969;1.1232,2.0365,-.8857;-.8012,1.1402,-1.7716;.329,.0306,-.0007;-3.1207,2.7646,-.6611;3.586,-1.6688,-.0651;-.5471,-2.3844,-2.5554;-.009,-1.6484,-2.8739;-.6339,3.2345,1.1727;-1.3195,3.4851,.5138;-.085,-2.6661,-1.7398;.1157,2.9925,.6101;-2.4297,3.3987,-.9418;-1.8527,2.8581,-1.4995;3.2368,-2.1386,.7264;3.1152,-1.4454,1.3876;-.1071,-.9538,3.516;.7583,-.7005,3.1626;-.7263,-.3346,3.0874;-2.6675,-.9512,-1.4182;-2.1188,-1.6111,-1.8926;-2.1221,-.1519,-1.4913;3.9351,-.6148,-1.4709;3.0822,-.4886,-1.9118;4.0966,.249,-1.0416;-1.6733,.7199,1.7347;-1.3985,1.6635,1.7691;-1.0651,.3734,1.0428;.6449,-2.6216,-.061;1.5905,-2.6439,.2076;.119,-2.9786,.7015;-3.1067,-1.8635,1.2104;-2.9478,-1.0433,1.6952;-2.9708,-1.6113,.2736;2.0733,.4758,1.9782;1.4218,.373,1.2342;1.7818,1.2446,2.4804;-.8664,-3.2968,2.0655;-1.7395,-2.9596,1.7768;-.5713,-2.6289,2.7131;3.8177,1.7581,.026;3.0315,2.1113,-.4164;3.4439,1.3265,.8131;-3.982,1.2993,.0741;-4.0576,.5292,-.5051;.3964,-.9548,-.1129;-3.3014,1.0471,.7252; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF13/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 CONF13 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 2149.6820663472 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) -0.0628253480 0.000000 1.419394 0.000000 1.432792 2.332256 0.000000 1.433163 2.303676 2.300320 0.000000 1.437151 2.369421 2.331852 2.375782 0.000000 4.129241 5.310643 4.311789 3.041661 4.450939 0.000000 4.135848 3.651145 4.524146 5.481798 3.674252 8.061607 0.000000 3.606765 3.074792 5.012193 3.619666 3.622988 6.060019 4.878091 0.000000 3.002674 2.246642 4.337388 3.101468 3.344908 5.835553 4.562181 0.965841 0.000000 3.577095 4.953290 2.959690 3.616968 3.545244 3.125325 6.586475 6.743725 6.372423 0.000000 3.655656 5.016302 3.166114 3.315160 3.862112 2.268038 7.138760 6.668450 6.288665 0.983327 0.000000 3.552296 3.099135 4.929899 3.873274 3.235475 6.314408 4.156357 0.978769 1.525706 6.603121 6.666413 0.000000 2.867521 4.170924 2.041193 3.153375 3.031682 3.484554 5.850310 6.274570 5.804411 0.967987 1.520453 6.130422 0.000000 3.902466 5.066943 3.805526 2.905338 4.454164 0.978934 7.914305 6.292186 5.921612 2.779016 1.832749 6.551033 3.008736 0.000000 3.117004 4.177125 3.147630 2.032374 3.872998 1.523002 7.220023 5.504810 5.059274 2.960981 2.175058 5.805087 2.888376 0.967577 0.000000 4.474905 4.205889 4.949475 5.770249 3.699948 8.147636 0.984324 5.014784 4.872094 6.637132 7.240950 4.170703 6.006875 8.096494 7.471509 0.000000 4.331714 4.345056 4.610847 5.657259 3.445210 7.797956 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2.777616 3.420783 3.960837 1.868943 2.874578 3.192513 6.075999 2.932092 2.935412 4.558426 4.229993 3.245485 4.394410 3.605945 3.021994 6.130541 6.114885 5.456782 5.500615 4.790236 0.970362 1.513407 0.000000 3.751808 2.907264 3.908763 5.059957 3.947398 7.865133 1.791420 4.939393 4.311874 6.533093 6.954097 4.521205 5.650725 7.543116 6.749801 2.763565 3.087593 6.428258 5.618563 6.525714 6.611333 6.149777 6.074943 0.000000 2.996926 1.981552 3.356586 4.213507 3.391461 7.115024 2.248816 4.144851 3.438857 6.097963 6.406992 3.847342 5.222850 6.814174 5.976885 3.115476 3.435548 6.312565 5.585233 6.286526 5.789307 5.320738 5.232144 0.968403 0.000000 3.671045 3.107833 3.472773 5.031442 3.914803 7.652572 2.211865 5.548877 4.879837 6.016094 6.498124 5.144992 5.108999 7.247247 6.512311 3.092772 3.120108 6.315712 5.451638 6.375644 6.880005 6.543297 6.247833 0.978039 1.526573 0.000000 3.639858 4.916377 4.052243 3.637431 2.737866 3.466325 6.050190 5.413810 5.442223 2.778395 3.043407 5.104891 3.103222 3.861544 3.881190 5.770342 5.266787 2.902981 3.157405 1.959224 3.704265 4.334658 3.371710 6.596305 6.113283 6.420340 0.000000 3.617432 4.997271 3.680564 3.628627 2.963615 3.175534 6.270072 5.984293 5.870031 1.846154 2.213643 5.725722 2.324291 3.379798 3.509513 6.085212 5.494090 3.401436 3.490332 2.486402 4.313473 4.964909 3.801277 6.643489 6.185296 6.332210 0.983450 0.000000 2.756290 3.970305 3.357657 2.928905 1.774802 3.584235 5.199045 4.563001 4.532551 2.896288 3.166613 4.235871 2.905331 3.866937 3.641035 4.991632 4.571849 2.965723 2.995202 2.190015 3.221674 3.696713 2.795599 5.683040 5.164575 5.567999 0.984193 1.517581 0.000000 3.613463 3.513961 4.754689 4.378216 2.671696 6.599341 3.091520 2.774680 3.047482 6.119771 6.440661 1.831151 5.678790 6.817109 6.191451 2.751584 3.095906 4.017717 3.754361 4.125950 3.950228 3.466114 3.975184 4.103681 3.730325 4.595193 4.445726 5.088000 3.621174 0.000000 3.888446 3.675070 4.829071 4.894574 2.964446 7.225060 2.237662 3.502910 3.611781 6.358840 6.791686 2.569062 5.840018 7.348166 6.711251 1.798602 2.270225 4.084532 3.633352 4.358174 4.861950 4.385892 4.783304 3.525881 3.370815 4.026156 4.929433 5.470512 4.105328 0.983205 0.000000 4.248344 4.374944 5.355252 4.891533 3.097181 6.733182 3.784587 3.376926 3.816974 6.276220 6.624496 2.469656 5.971746 7.061520 6.541995 3.229130 3.434991 3.474496 3.413992 3.660294 4.045686 3.688739 4.221501 4.986927 4.670104 5.410807 4.237715 4.999170 3.571306 0.992713 1.587846 0.000000 5.073220 5.846297 6.123374 4.819700 4.105879 4.992173 6.815844 4.582973 5.130667 5.666163 5.682176 4.298666 5.858709 5.725424 5.586502 6.367861 6.238445 3.891115 4.483471 3.395121 2.816895 3.266259 3.346367 7.637721 7.066847 7.837121 3.000528 3.958508 3.033150 4.033076 4.865965 3.450647 0.000000 4.848147 5.814268 5.720099 4.625354 3.842763 4.481264 6.795572 5.062530 5.466239 4.891467 4.955159 4.756963 5.181685 5.191620 5.160001 6.355148 6.084141 3.375361 4.000752 2.715807 3.127372 3.725885 3.410298 7.588277 7.048333 7.667010 2.175915 3.119701 2.444857 4.299216 5.036952 3.760033 0.965928 0.000000 4.455849 5.156079 5.604583 4.057142 3.695909 4.477061 6.565757 3.804600 4.322115 5.454435 5.362644 3.673481 5.552859 5.183550 4.936474 6.246419 6.189401 4.375668 4.804394 3.819085 1.841168 2.327748 2.442305 7.192190 6.532613 7.425499 3.041800 3.928484 2.857036 3.769135 4.677173 3.405774 0.979658 1.531061 0.000000 3.578911 4.278189 3.397153 4.771298 2.675306 6.259555 3.326087 5.966675 5.691367 3.948162 4.765648 5.324881 3.469504 6.111190 5.760435 3.123502 2.263988 3.026943 2.125008 3.118447 6.003948 6.075576 5.480307 4.068459 4.132890 3.642029 3.762446 3.675315 3.276394 3.974084 3.619577 4.169253 5.735342 5.253514 5.718837 0.000000 2.653078 3.447386 2.711138 3.816396 1.684203 5.472290 3.246644 5.083379 4.796837 3.523871 4.209378 4.511284 2.992803 5.359433 4.936633 3.140116 2.489564 3.050319 2.304661 2.923950 5.050848 5.123431 4.501506 3.822275 3.660144 3.514072 3.154460 3.147359 2.494221 3.353980 3.191292 3.635176 5.050717 4.616502 4.914816 0.994308 0.000000 3.936923 4.846290 3.520190 4.976143 3.120978 6.017761 4.268815 6.629676 6.343900 3.391929 4.301761 6.048905 3.054323 5.838492 5.625984 4.079220 3.195083 3.077821 2.301376 3.025326 6.310047 6.518664 5.741556 4.869006 4.897671 4.330595 3.573378 3.285680 3.306053 4.764383 4.508119 4.874933 5.930431 5.312239 5.967685 0.963426 1.562803 0.000000 5.411358 5.839977 6.411903 5.866384 4.095135 7.018277 5.197438 4.720908 5.277375 6.596110 6.971903 3.935622 6.529746 7.504443 7.180797 4.468945 4.443064 2.858319 3.253290 3.136638 4.569690 4.480724 4.911043 6.538638 6.268697 6.845286 4.110234 4.997563 3.815185 2.694864 3.148728 1.712563 2.793589 3.089907 3.237359 4.783553 4.403948 5.273461 0.000000 5.284390 5.825784 6.343900 5.502675 4.047175 6.373145 5.780908 4.529882 5.132532 6.320917 6.580734 3.897419 6.342721 6.949409 6.677690 5.151819 5.100272 3.116573 3.641855 3.104056 3.886219 3.927676 4.325500 6.945953 6.554386 7.231723 3.680312 4.635694 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3.011440 3.213685 7.272989 6.915500 4.689909 5.047349 3.757627 2.998226 3.913790 2.782303 7.742828 7.075480 7.647754 1.943349 2.256214 2.357081 5.445269 6.149916 5.282524 2.957149 2.331391 2.716624 5.548289 4.798115 5.381262 5.156973 4.427023 4.991823 7.188552 6.522330 6.751645 0.975100 1.534253 4.287592 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:-.3859,-1.2642,-.8491;-1.3016,-1.0892,-1.9194;-.7694,-2.4011,-.066;.8953,-1.566,-1.4161;-.3302,-.1122,.0083;3.5411,-2.3053,-.1104;-3.8524,.9057,-.2329;-.0758,1.3785,-3.284;-.4783,.5006,-3.2767;1.2945,-2.5102,2.0526;1.9789,-2.858,1.4381;-.5387,1.8457,-2.5591;.483,-2.6031,1.5331;2.9712,-3.1008,-.0835;2.2715,-2.8881,-.7169;-3.5582,1.6703,.3127;-3.2696,1.2783,1.1467;.0973,2.0847,2.9267;-.7208,1.5875,2.7802;.8002,1.4651,2.6574;2.3395,.7926,-1.9931;1.649,1.149,-2.5913;1.9555,-.06,-1.7342;-4.0672,-.6114,-1.1612;-3.2311,-.7416,-1.6321;-4.0356,-1.2874,-.4551;1.8582,.1771,1.6278;1.7729,-.7277,2.0036;1.1581,.1589,.9364;-1.1545,2.2663,-.8867;-2.0707,2.2259,-.5321;-.6668,2.9455,-.3516;2.736,2.6163,.1169;2.7647,2.0002,.8602;2.6009,2.0371,-.6616;-1.8463,-.1232,2.2125;-1.2681,-.1794,1.4056;-1.3853,-.6124,2.9026;.311,3.8717,.7062;1.2158,3.6024,.4451;.1856,3.4305,1.5676;-3.4136,-2.2673,1.0105;-2.5991,-2.6187,.621;-3.0881,-1.5353,1.5617;4.1421,-.5568,-.0058;4.0364,-.0332,-.8114;-.5924,.7486,-.4141;3.4619,-.2093,.6003; 0.2472914 0.2048322 0.1750570 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= 5.83D-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= 604 600 600 600 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38869095936 -1471.38869096 1 1.466805484176e+03 -7.804000846432e+03 2.716187430298e+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. PT36251.700S Tue Nov 5 23:24:45 2024 -24.56968 -24.56673 -24.56651 -19.06678 -19.04642 -19.04202 -19.04011 -19.03781 -19.03637 -19.03586 -19.03405 -19.03146 -19.03076 -19.03067 -19.02959 -19.02922 -19.02917 -19.01645 -6.77866 -1.12098 -1.07963 -1.07682 -0.95896 -0.94486 -0.93551 -0.93378 -0.93242 -0.92909 -0.92661 -0.92581 -0.92280 -0.92032 -0.91580 -0.91317 -0.91175 -0.90739 -0.89792 -0.50221 -0.48006 -0.46247 -0.45547 -0.45220 -0.44976 -0.44785 -0.44505 -0.44457 -0.44231 -0.44043 -0.43852 -0.43757 -0.43426 -0.42973 -0.42560 -0.42098 -0.41789 -0.37108 -0.35491 -0.34900 -0.34649 -0.34264 -0.33979 -0.33100 -0.32712 -0.32563 -0.32224 -0.32133 -0.31341 -0.31088 -0.30621 -0.30468 -0.29670 -0.29455 -0.29073 -0.28902 -0.28396 -0.27265 -0.25908 -0.24781 -0.24604 -0.24044 -0.23819 -0.23620 -0.23473 -0.23343 -0.23203 -0.22804 -0.22648 -0.22290 -0.22146 -0.22096 -0.21157 0.06400 0.09401 0.10094 0.10585 0.13073 0.13980 0.14179 0.14980 0.15147 0.17540 0.17885 0.18468 0.18861 0.19208 0.19403 0.19779 0.20091 0.21913 0.22089 0.22562 0.22840 0.22893 0.23119 0.23716 0.24005 0.24271 0.24428 0.24973 0.25171 0.25967 0.26354 0.26801 0.26907 0.27262 0.27771 0.27932 0.28136 0.28523 0.29004 0.29168 0.29342 0.29786 0.30131 0.30393 0.30472 0.30909 0.31268 0.31546 0.31787 0.32168 0.32447 0.32742 0.33220 0.33362 0.33572 0.33690 0.33883 0.34190 0.34466 0.34550 0.34657 0.35196 0.35371 0.35656 0.35873 0.35989 0.36179 0.36505 0.36883 0.37432 0.37866 0.38900 0.39194 0.39694 0.39784 0.40752 0.41203 0.41937 0.42460 0.43395 0.44441 0.45414 0.46066 0.46762 0.47524 0.48260 0.49289 0.49800 0.50473 0.51289 0.52107 0.52874 0.53781 0.54291 0.54725 0.55220 0.56079 0.56759 0.58233 0.58966 0.59104 0.59529 0.60029 0.60387 0.61341 0.61585 0.62177 0.62779 0.63102 0.63494 0.64173 0.64685 0.64903 0.65431 0.66148 0.66588 0.67372 0.67770 0.68219 0.69106 0.69838 0.69866 0.70600 0.71123 0.71666 0.71862 0.73045 0.73539 0.74112 0.74679 0.75063 0.75627 0.75948 0.76843 0.77623 0.77882 0.79696 0.80518 0.81332 0.82739 0.86361 0.92462 1.02138 1.03204 1.04243 1.05638 1.05669 1.06330 1.06723 1.06979 1.07607 1.08059 1.08167 1.08511 1.09021 1.09492 1.10391 1.10681 1.10869 1.11203 1.11771 1.12060 1.12528 1.13474 1.14016 1.14437 1.14973 1.15325 1.15643 1.16362 1.17355 1.17864 1.18222 1.18865 1.19544 1.19940 1.20440 1.21252 1.22515 1.22850 1.23668 1.24252 1.24503 1.27204 1.27649 1.28829 1.29426 1.31249 1.34275 1.34579 1.35734 1.36003 1.36720 1.36982 1.38241 1.38669 1.39384 1.40204 1.41272 1.41728 1.42530 1.42734 1.43121 1.43731 1.44173 1.45705 1.45741 1.46414 1.46983 1.47277 1.47806 1.48026 1.48927 1.49570 1.49910 1.50588 1.51740 1.52191 1.52305 1.53321 1.53654 1.54256 1.55430 1.56161 1.56423 1.57204 1.57955 1.58240 1.58839 1.59534 1.60644 1.61669 1.62247 1.62742 1.63755 1.65125 1.65904 1.66033 1.66942 1.67639 1.68155 1.69311 1.70389 1.70698 1.71701 1.72303 1.72913 1.73045 1.74950 1.75901 1.76430 1.77627 1.78121 1.78918 1.79209 1.79516 1.80695 1.82333 1.83576 1.83780 1.84671 1.85291 1.87023 1.87128 1.87875 1.88574 1.88848 1.89131 1.90321 1.92170 1.94732 1.95937 1.97167 2.03660 2.12024 2.15306 2.16324 2.18105 2.19203 2.21799 2.22135 2.23230 2.23927 2.25337 2.26860 2.28717 2.30106 2.31384 2.32225 2.34430 2.35042 2.35724 2.37024 2.38116 2.38872 2.39476 2.40994 2.42028 2.42728 2.43850 2.44433 2.46618 2.48602 2.48860 2.49888 2.51199 2.53855 2.56957 2.61153 2.67176 2.67843 2.69400 2.70302 2.70895 2.71281 2.72977 2.74226 2.75585 2.76470 2.78011 2.79458 2.80933 2.81649 2.82444 2.83549 2.84866 2.85821 2.86421 2.87902 2.88426 2.89528 2.91062 2.92681 2.93859 2.95580 2.98009 3.02371 3.10649 3.16788 3.17490 3.17621 3.18192 3.18421 3.19167 3.19311 3.19422 3.19844 3.20393 3.20888 3.21494 3.21875 3.21991 3.22507 3.22851 3.23052 3.23276 3.23686 3.24167 3.24821 3.25245 3.25810 3.26916 3.26947 3.28358 3.29011 3.29642 3.30502 3.31216 3.32048 3.39469 3.40466 3.41321 3.43059 3.43773 3.44128 3.44257 3.44613 3.45291 3.45619 3.46015 3.46666 3.47444 3.48459 3.65445 3.76061 3.77383 3.78376 3.79629 3.79804 3.80429 3.80991 3.81279 3.81997 3.82102 3.83258 3.86420 3.87977 3.88401 3.89451 3.90629 3.91505 3.93262 3.93891 3.94379 3.97279 3.99183 3.99726 3.99888 4.00798 4.00950 4.01170 4.01793 4.02421 4.02878 4.02939 4.03698 4.04515 4.05536 4.06420 4.07410 4.09271 4.11877 4.17912 4.30065 4.31463 4.47542 4.74266 4.75438 5.10303 5.10786 5.11066 5.11903 5.12457 5.13544 5.14549 5.14819 5.15393 5.17050 5.17607 5.19143 5.22761 5.27067 5.38341 5.45942 5.46115 5.47145 5.48727 5.49655 5.50178 5.51053 5.51517 5.53345 5.54544 5.55787 5.57066 5.58668 5.60703 5.62940 5.71077 5.72489 5.74369 5.74411 5.74769 5.76271 5.76481 5.76636 5.77589 5.78528 5.79082 5.79936 5.80443 5.83098 5.84666 6.48723 6.49661 6.52666 6.55399 6.57812 6.59351 6.65743 6.74814 6.78096 14.68389 49.98229 49.98991 49.99756 50.00467 50.00751 50.00937 50.01449 50.01608 50.02387 50.02607 50.03360 50.04731 50.05518 50.05951 50.10542 66.94268 66.94754 66.96101 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 1.102892 -0.437654 -0.501720 -0.411117 -1.204410 0.363766 0.382471 -0.620822 0.263291 -0.654671 0.367409 0.354711 0.281459 -0.619689 0.265041 -0.645018 0.280604 -0.631216 0.306131 0.333754 -0.747061 0.412240 0.300211 -0.659603 0.286280 0.356176 -0.863166 0.414813 0.415039 -0.956705 0.426823 0.464364 -0.612922 0.274948 0.339809 -0.816478 0.472765 0.303498 -0.684252 0.360544 0.333680 -0.616953 0.284771 0.348349 -0.628740 0.308124 0.591464 0.316771 -1.00000 -0.4487 -2.2394 1.2373 2.5975 -184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965 -14.8143 -7.6275 22.4418 3.1291 -5.0445 1.1965 35.3670 -59.7821 9.4637 -29.5855 24.8062 8.4591 -8.3750 -30.7981 -34.6852 2.1031 -5112.3115 -3581.2492 -2230.4378 14.6115 -73.2687 72.9695 -8.5764 -34.9608 42.5834 -1486.7713 -1026.9693 -948.4424 37.3503 6.3808 -1.6632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF13 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.388691 RMSD=2.706e-09 Dipole=0.3731859,0.9407374,0.1417221 Quadrupole=-8.9297641,-5.2836254,14.2133895,4.8881214,5.2357797,5.4818958 PG=C01 [X(B1F3H29O15)] 0 0.4710276217 0.8014348257 -1.2053513788 0 1.2148228531 0.1098752873 -2.1969128451 0 1.1232363144 2.0364910962 -0.8857370855 0 -0.8012092733 1.1402210851 -1.7715607353 0 0.3289868786 0.030629529 -0.0007406864 0 -3.1206937833 2.7645829007 -0.6610910907 0 3.585951677 -1.6688316003 -0.0650577667 0 -0.5471002471 -2.3844167974 -2.5553570856 0 -0.008955888 -1.6483694609 -2.873921002 0 -0.6338974745 3.2344879208 1.1726729145 0 -1.3194865071 3.4851427624 0.5138311742 0 -0.0849953231 -2.6661264855 -1.7398280796 0 0.1157106066 2.9924718357 0.6100771056 0 -2.4297059728 3.3986515992 -0.9418131299 0 -1.852656122 2.8580597651 -1.4994682962 0 3.2368150183 -2.1385846092 0.7263515485 0 3.1152358353 -1.4454028212 1.3876451852 0 -0.1070562971 -0.9537884212 3.515957916 0 0.7583119089 -0.7005112894 3.1625747731 0 -0.7262914125 -0.3345700757 3.0873896916 0 -2.6674660761 -0.9511876236 -1.4182288368 0 -2.1187727076 -1.6111070069 -1.8926335855 0 -2.122148251 -0.1518825613 -1.4913186162 0 3.9350948488 -0.614825111 -1.470886302 0 3.0821857937 -0.4886470508 -1.9118272917 0 4.0965687799 0.2489894055 -1.041571472 0 -1.6733104558 0.7198785754 1.7346703076 0 -1.3985256119 1.6635322041 1.7691020868 0 -1.065053388 0.3734156169 1.0428452453 0 0.6449238714 -2.6216355827 -0.0610330457 0 1.5904586492 -2.6439217626 0.2075905789 0 0.1189506029 -2.9785735256 0.7014796395 0 -3.106659525 -1.8634950478 1.21040184 0 -2.9478067809 -1.0432741259 1.6951908851 0 -2.9708144315 -1.6112621236 0.2735692018 0 2.0733043832 0.4758486182 1.9782482264 0 1.4218182639 0.3730347166 1.2341758919 0 1.7817621927 1.2446232643 2.4804214955 0 -0.8664354464 -3.2967753267 2.0655302799 0 -1.7395125741 -2.9595977747 1.7767499731 0 -0.571257549 -2.628947701 2.7131023324 0 3.8176705909 1.7581170219 0.026038418 0 3.0314683652 2.1113407231 -0.416351952 0 3.4439138783 1.3264773952 0.8130786704 0 -3.9820150031 1.2992887429 0.0741340337 0 -4.0576329292 0.5292279711 -0.5051421478 0 0.3963859824 -0.9548230453 -0.1128560684 0 -3.3013752243 1.0470771428 0.7252391443 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:.471,.8014,-1.2054;1.2148,.1099,-2.1969;1.1232,2.0365,-.8857;-.8012,1.1402,-1.7716;.329,.0306,-.0007;-3.1207,2.7646,-.6611;3.586,-1.6688,-.0651;-.5471,-2.3844,-2.5554;-.009,-1.6484,-2.8739;-.6339,3.2345,1.1727;-1.3195,3.4851,.5138;-.085,-2.6661,-1.7398;.1157,2.9925,.6101;-2.4297,3.3987,-.9418;-1.8527,2.8581,-1.4995;3.2368,-2.1386,.7264;3.1152,-1.4454,1.3876;-.1071,-.9538,3.516;.7583,-.7005,3.1626;-.7263,-.3346,3.0874;-2.6675,-.9512,-1.4182;-2.1188,-1.6111,-1.8926;-2.1221,-.1519,-1.4913;3.9351,-.6148,-1.4709;3.0822,-.4886,-1.9118;4.0966,.249,-1.0416;-1.6733,.7199,1.7347;-1.3985,1.6635,1.7691;-1.0651,.3734,1.0428;.6449,-2.6216,-.061;1.5905,-2.6439,.2076;.119,-2.9786,.7015;-3.1067,-1.8635,1.2104;-2.9478,-1.0433,1.6952;-2.9708,-1.6113,.2736;2.0733,.4758,1.9782;1.4218,.373,1.2342;1.7818,1.2446,2.4804;-.8664,-3.2968,2.0655;-1.7395,-2.9596,1.7768;-.5713,-2.6289,2.7131;3.8177,1.7581,.026;3.0315,2.1113,-.4164;3.4439,1.3265,.8131;-3.982,1.2993,.0741;-4.0576,.5292,-.5051;.3964,-.9548,-.1129;-3.3014,1.0471,.7252; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF13/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 CONF13 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 2149.6820663472 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) -0.0628253480 0.000000 1.419394 0.000000 1.432792 2.332256 0.000000 1.433163 2.303676 2.300320 0.000000 1.437151 2.369421 2.331852 2.375782 0.000000 4.129241 5.310643 4.311789 3.041661 4.450939 0.000000 4.135848 3.651145 4.524146 5.481798 3.674252 8.061607 0.000000 3.606765 3.074792 5.012193 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2.777616 3.420783 3.960837 1.868943 2.874578 3.192513 6.075999 2.932092 2.935412 4.558426 4.229993 3.245485 4.394410 3.605945 3.021994 6.130541 6.114885 5.456782 5.500615 4.790236 0.970362 1.513407 0.000000 3.751808 2.907264 3.908763 5.059957 3.947398 7.865133 1.791420 4.939393 4.311874 6.533093 6.954097 4.521205 5.650725 7.543116 6.749801 2.763565 3.087593 6.428258 5.618563 6.525714 6.611333 6.149777 6.074943 0.000000 2.996926 1.981552 3.356586 4.213507 3.391461 7.115024 2.248816 4.144851 3.438857 6.097963 6.406992 3.847342 5.222850 6.814174 5.976885 3.115476 3.435548 6.312565 5.585233 6.286526 5.789307 5.320738 5.232144 0.968403 0.000000 3.671045 3.107833 3.472773 5.031442 3.914803 7.652572 2.211865 5.548877 4.879837 6.016094 6.498124 5.144992 5.108999 7.247247 6.512311 3.092772 3.120108 6.315712 5.451638 6.375644 6.880005 6.543297 6.247833 0.978039 1.526573 0.000000 3.639858 4.916377 4.052243 3.637431 2.737866 3.466325 6.050190 5.413810 5.442223 2.778395 3.043407 5.104891 3.103222 3.861544 3.881190 5.770342 5.266787 2.902981 3.157405 1.959224 3.704265 4.334658 3.371710 6.596305 6.113283 6.420340 0.000000 3.617432 4.997271 3.680564 3.628627 2.963615 3.175534 6.270072 5.984293 5.870031 1.846154 2.213643 5.725722 2.324291 3.379798 3.509513 6.085212 5.494090 3.401436 3.490332 2.486402 4.313473 4.964909 3.801277 6.643489 6.185296 6.332210 0.983450 0.000000 2.756290 3.970305 3.357657 2.928905 1.774802 3.584235 5.199045 4.563001 4.532551 2.896288 3.166613 4.235871 2.905331 3.866937 3.641035 4.991632 4.571849 2.965723 2.995202 2.190015 3.221674 3.696713 2.795599 5.683040 5.164575 5.567999 0.984193 1.517581 0.000000 3.613463 3.513961 4.754689 4.378216 2.671696 6.599341 3.091520 2.774680 3.047482 6.119771 6.440661 1.831151 5.678790 6.817109 6.191451 2.751584 3.095906 4.017717 3.754361 4.125950 3.950228 3.466114 3.975184 4.103681 3.730325 4.595193 4.445726 5.088000 3.621174 0.000000 3.888446 3.675070 4.829071 4.894574 2.964446 7.225060 2.237662 3.502910 3.611781 6.358840 6.791686 2.569062 5.840018 7.348166 6.711251 1.798602 2.270225 4.084532 3.633352 4.358174 4.861950 4.385892 4.783304 3.525881 3.370815 4.026156 4.929433 5.470512 4.105328 0.983205 0.000000 4.248344 4.374944 5.355252 4.891533 3.097181 6.733182 3.784587 3.376926 3.816974 6.276220 6.624496 2.469656 5.971746 7.061520 6.541995 3.229130 3.434991 3.474496 3.413992 3.660294 4.045686 3.688739 4.221501 4.986927 4.670104 5.410807 4.237715 4.999170 3.571306 0.992713 1.587846 0.000000 5.073220 5.846297 6.123374 4.819700 4.105879 4.992173 6.815844 4.582973 5.130667 5.666163 5.682176 4.298666 5.858709 5.725424 5.586502 6.367861 6.238445 3.891115 4.483471 3.395121 2.816895 3.266259 3.346367 7.637721 7.066847 7.837121 3.000528 3.958508 3.033150 4.033076 4.865965 3.450647 0.000000 4.848147 5.814268 5.720099 4.625354 3.842763 4.481264 6.795572 5.062530 5.466239 4.891467 4.955159 4.756963 5.181685 5.191620 5.160001 6.355148 6.084141 3.375361 4.000752 2.715807 3.127372 3.725885 3.410298 7.588277 7.048333 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3.011440 3.213685 7.272989 6.915500 4.689909 5.047349 3.757627 2.998226 3.913790 2.782303 7.742828 7.075480 7.647754 1.943349 2.256214 2.357081 5.445269 6.149916 5.282524 2.957149 2.331391 2.716624 5.548289 4.798115 5.381262 5.156973 4.427023 4.991823 7.188552 6.522330 6.751645 0.975100 1.534253 4.287592 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:-.3859,-1.2642,-.8491;-1.3016,-1.0892,-1.9194;-.7694,-2.4011,-.066;.8953,-1.566,-1.4161;-.3302,-.1122,.0083;3.5411,-2.3053,-.1104;-3.8524,.9057,-.2329;-.0758,1.3785,-3.284;-.4783,.5006,-3.2767;1.2945,-2.5102,2.0526;1.9789,-2.858,1.4381;-.5387,1.8457,-2.5591;.483,-2.6031,1.5331;2.9712,-3.1008,-.0835;2.2715,-2.8881,-.7169;-3.5582,1.6703,.3127;-3.2696,1.2783,1.1467;.0973,2.0847,2.9267;-.7208,1.5875,2.7802;.8002,1.4651,2.6574;2.3395,.7926,-1.9931;1.649,1.149,-2.5913;1.9555,-.06,-1.7342;-4.0672,-.6114,-1.1612;-3.2311,-.7416,-1.6321;-4.0356,-1.2874,-.4551;1.8582,.1771,1.6278;1.7729,-.7277,2.0036;1.1581,.1589,.9364;-1.1545,2.2663,-.8867;-2.0707,2.2259,-.5321;-.6668,2.9455,-.3516;2.736,2.6163,.1169;2.7647,2.0002,.8602;2.6009,2.0371,-.6616;-1.8463,-.1232,2.2125;-1.2681,-.1794,1.4056;-1.3853,-.6124,2.9026;.311,3.8717,.7062;1.2158,3.6024,.4451;.1856,3.4305,1.5676;-3.4136,-2.2673,1.0105;-2.5991,-2.6187,.621;-3.0881,-1.5353,1.5617;4.1421,-.5568,-.0058;4.0364,-.0332,-.8114;-.5924,.7486,-.4141;3.4619,-.2093,.6003; 0.2472914 0.2048322 0.1750570 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= 1.40D-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= 1091 1087 1087 1087 1091 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39994411717 -1471.45668346828 -0.056739351108 -1471.45701637234 -0.000332904054 -1471.45759362592 -0.000577253581 -1471.45763702678 -0.000043400862 -1471.45763850121 -0.000001474431 -1471.45763865024 -0.000000149030 -1471.45763867142 -0.000000021180 -1471.45763867175 -0.000000000332 -1471.45763867213 -0.000000000380 -1471.45763867 10 1.466594881506e+03 -7.804714623937e+03 2.717042862760e+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. PT8496.200S Tue Nov 5 23:42:36 2024 -24.56329 -24.56071 -24.56027 -19.06158 -19.04117 -19.03883 -19.03711 -19.03473 -19.03217 -19.03020 -19.02949 -19.02843 -19.02840 -19.02812 -19.02661 -19.02659 -19.02569 -19.01467 -6.76405 -1.11303 -1.07240 -1.06965 -0.95225 -0.93899 -0.93073 -0.92895 -0.92745 -0.92427 -0.92199 -0.92063 -0.91813 -0.91614 -0.91005 -0.90900 -0.90727 -0.90251 -0.89396 -0.49409 -0.47328 -0.45587 -0.44941 -0.44744 -0.44470 -0.44331 -0.44026 -0.44003 -0.43723 -0.43658 -0.43429 -0.43342 -0.42979 -0.42474 -0.42241 -0.41452 -0.41109 -0.36562 -0.35085 -0.34459 -0.34182 -0.33884 -0.33575 -0.32800 -0.32404 -0.32209 -0.31909 -0.31820 -0.31037 -0.30777 -0.30414 -0.30182 -0.29440 -0.29206 -0.28785 -0.28492 -0.28108 -0.26756 -0.25482 -0.24332 -0.24059 -0.23698 -0.23552 -0.23320 -0.23198 -0.23066 -0.22868 -0.22569 -0.22444 -0.22071 -0.21970 -0.21871 -0.21013 0.06694 0.09560 0.10216 0.10678 0.13202 0.14047 0.14271 0.15036 0.15189 0.17581 0.17892 0.18441 0.18966 0.19164 0.19384 0.19727 0.20149 0.21844 0.22019 0.22643 0.22832 0.22854 0.23069 0.23677 0.23934 0.24042 0.24308 0.24709 0.24944 0.25860 0.26276 0.26759 0.26869 0.27106 0.27514 0.27780 0.28041 0.28311 0.28837 0.28904 0.29146 0.29493 0.29823 0.30155 0.30241 0.30683 0.31122 0.31388 0.31623 0.31856 0.32289 0.32332 0.32973 0.33119 0.33320 0.33474 0.33720 0.33936 0.34161 0.34222 0.34570 0.35012 0.35109 0.35359 0.35732 0.35763 0.35873 0.36050 0.36336 0.37162 0.37574 0.38258 0.38350 0.38688 0.39290 0.39874 0.40862 0.41197 0.41385 0.42634 0.43179 0.44134 0.45400 0.45718 0.46083 0.46691 0.47333 0.48093 0.48790 0.49356 0.50322 0.50955 0.51370 0.52086 0.52506 0.53378 0.53550 0.54371 0.55246 0.55606 0.56371 0.57260 0.57457 0.57918 0.58401 0.58594 0.59080 0.59380 0.59662 0.60230 0.60552 0.61312 0.61346 0.61845 0.62471 0.63149 0.63404 0.64081 0.64258 0.64674 0.64941 0.65152 0.65556 0.66632 0.66977 0.67089 0.67453 0.67728 0.68273 0.68937 0.69096 0.69307 0.70155 0.70611 0.71377 0.71737 0.72127 0.72500 0.73202 0.73605 0.74050 0.75064 0.75136 0.76171 0.76925 0.77154 0.77411 0.78436 0.78500 0.78861 0.80503 0.80634 0.81289 0.82138 0.82371 0.82931 0.83472 0.84043 0.84555 0.85321 0.85832 0.86407 0.86899 0.87981 0.88508 0.88685 0.88969 0.90097 0.90730 0.91167 0.92089 0.92244 0.93231 0.93641 0.94136 0.94635 0.95267 0.95755 0.97185 0.97556 0.98146 0.98235 0.99025 0.99287 0.99802 0.99874 1.00365 1.00908 1.01472 1.01760 1.01961 1.02027 1.02226 1.03028 1.03479 1.04202 1.04305 1.04818 1.05291 1.05814 1.06101 1.06267 1.06814 1.07590 1.07708 1.08249 1.08663 1.09649 1.10140 1.10339 1.10878 1.11201 1.11597 1.12023 1.12114 1.12629 1.12909 1.13272 1.13487 1.14047 1.14251 1.14752 1.14997 1.15495 1.15599 1.16067 1.16495 1.16743 1.17308 1.17760 1.18429 1.18599 1.19013 1.19369 1.19698 1.19992 1.20363 1.20623 1.21372 1.21688 1.22207 1.22848 1.23616 1.24554 1.24818 1.25750 1.26140 1.26534 1.26904 1.27144 1.28125 1.28301 1.29126 1.29240 1.29958 1.30392 1.30597 1.31417 1.31777 1.31988 1.32103 1.32965 1.33585 1.33915 1.34897 1.35793 1.36115 1.36567 1.36965 1.37625 1.38325 1.38550 1.39984 1.40305 1.40391 1.40754 1.41405 1.41564 1.42643 1.42657 1.43593 1.43895 1.44921 1.45397 1.46175 1.46526 1.46750 1.47332 1.48325 1.48893 1.49141 1.49606 1.50606 1.51299 1.51513 1.52031 1.52773 1.53580 1.54132 1.54576 1.54747 1.55986 1.56482 1.57156 1.57974 1.58557 1.58666 1.58926 1.59500 1.60295 1.61400 1.61928 1.62352 1.63295 1.63678 1.64184 1.64645 1.65916 1.66943 1.67141 1.67541 1.68162 1.69603 1.69895 1.70947 1.71447 1.71816 1.72325 1.72875 1.73646 1.74153 1.74723 1.75294 1.75829 1.77665 1.78238 1.78369 1.78452 1.79937 1.81567 1.82366 1.83357 1.84241 1.84892 1.85911 1.87648 1.89040 1.90962 1.93022 1.93107 1.94473 1.96584 1.96730 1.97756 1.98541 1.99855 2.01088 2.01896 2.03695 2.05028 2.06276 2.07699 2.07799 2.10560 2.11399 2.12393 2.12898 2.13451 2.14348 2.15178 2.16528 2.17135 2.18071 2.18515 2.21185 2.21662 2.21981 2.23406 2.23943 2.25132 2.25313 2.26253 2.26473 2.27907 2.29187 2.29753 2.30420 2.32202 2.33247 2.34455 2.36440 2.37252 2.39179 2.40749 2.42198 2.42879 2.45776 2.47097 2.48166 2.51359 2.56816 2.64485 2.66444 2.71918 2.77989 2.78126 2.78833 2.80349 2.80680 2.81059 2.83032 2.83946 2.84298 2.85026 2.85616 2.87136 2.88098 2.89249 2.89886 2.92356 2.92799 2.93626 2.94064 2.95311 2.98028 2.99287 3.00804 3.01065 3.01670 3.02649 3.07237 3.10919 3.12192 3.13220 3.14194 3.17074 3.20022 3.22866 3.24111 3.25193 3.25879 3.27116 3.27297 3.28404 3.29216 3.30632 3.30748 3.31536 3.32082 3.32758 3.34056 3.35153 3.36222 3.37362 3.38075 3.38390 3.39294 3.39963 3.40585 3.41682 3.42126 3.42927 3.43764 3.44637 3.45900 3.46839 3.47603 3.47801 3.48539 3.50097 3.51136 3.51491 3.51933 3.52850 3.53117 3.53565 3.54164 3.54272 3.54861 3.55650 3.55995 3.56361 3.56576 3.57540 3.58379 3.59018 3.59881 3.60242 3.61030 3.61440 3.62707 3.63130 3.63214 3.64138 3.64579 3.65313 3.65648 3.66726 3.67578 3.68165 3.68645 3.68695 3.70129 3.70731 3.72504 3.74037 3.75496 3.77126 3.78000 3.79786 3.83502 3.89044 3.90390 3.93665 3.96513 3.97849 3.99160 3.99983 4.00292 4.01156 4.03194 4.03227 4.05044 4.05847 4.08612 4.11245 4.13007 4.13393 4.15712 4.16317 4.19091 4.19730 4.20641 4.21701 4.22120 4.22606 4.23868 4.24360 4.24718 4.26031 4.26244 4.27785 4.29266 4.29979 4.31108 4.31809 4.32108 4.32380 4.32795 4.33897 4.34554 4.35150 4.35921 4.36771 4.37702 4.38775 4.38948 4.40095 4.40610 4.41748 4.42707 4.44829 4.45628 4.47018 4.47472 4.48528 4.49043 4.49999 4.51345 4.52177 4.53990 4.58177 4.59871 4.72745 4.75498 4.76514 4.77415 4.79625 4.79819 4.80275 4.80660 4.81947 4.82745 4.83362 4.84277 4.84740 4.85299 4.86152 4.86724 4.87229 4.88461 4.88972 4.89605 4.91921 4.92544 4.93012 4.94081 4.95211 4.95953 4.96850 4.97685 4.98845 4.98923 4.99753 5.00114 5.00801 5.01985 5.03240 5.05076 5.05268 5.07077 5.07382 5.09214 5.09603 5.10093 5.10208 5.11217 5.11512 5.11902 5.12302 5.12798 5.12958 5.14114 5.14285 5.14921 5.15282 5.15765 5.15986 5.21669 5.22769 5.25319 5.25907 5.26866 5.27276 5.27601 5.28535 5.29404 5.30323 5.30579 5.31159 5.31653 5.31996 5.32969 5.33188 5.33953 5.34620 5.35652 5.36089 5.36694 5.37212 5.38126 5.39020 5.39201 5.39515 5.39776 5.39955 5.40505 5.40882 5.41125 5.41623 5.41822 5.42257 5.42442 5.43219 5.43458 5.43934 5.44801 5.45134 5.46104 5.46615 5.47924 5.49518 5.50410 5.50790 5.51351 5.52227 5.52878 5.53397 5.53615 5.54265 5.54712 5.54795 5.55058 5.55399 5.56660 5.56710 5.57917 5.58196 5.59020 5.60793 5.62066 5.63527 5.64434 5.66032 5.66704 5.67410 5.67726 5.68161 5.68656 5.68851 5.69382 5.69570 5.69923 5.69935 5.70286 5.70909 5.71594 5.71769 5.72748 5.73035 5.74426 5.74752 5.75237 5.76220 5.77053 5.77310 5.78868 5.79180 5.79533 5.80683 5.81173 5.82523 5.83089 5.84443 5.85437 5.86310 5.87174 5.89592 5.90294 5.90647 5.91901 5.93267 5.94855 5.95733 5.96710 5.99151 5.99417 6.01279 6.03104 6.06480 6.08658 6.13926 6.27778 6.63148 6.64708 6.65682 6.70424 6.70941 6.72850 6.74039 6.74968 6.75620 6.76893 6.81256 6.84002 6.84619 6.87522 6.91475 6.94545 6.96304 6.99569 7.03536 7.05391 7.06356 7.06514 7.07375 7.08138 7.09043 7.09757 7.10438 7.10625 7.11223 7.12019 7.12214 7.12944 7.13117 7.13780 7.14525 7.15140 7.16257 7.17295 7.17883 7.18329 7.18813 7.19596 7.20046 7.21173 7.21420 7.22338 7.23616 7.24625 7.25533 7.25888 7.33801 7.44260 7.48191 7.49573 7.56153 7.58962 7.78024 8.15563 8.18787 14.44451 14.44780 14.45706 14.46256 14.46744 14.46905 14.47110 14.47257 14.47300 14.47770 14.47913 14.48042 14.48284 14.48570 14.48691 14.49136 14.49409 14.49546 14.49922 14.50073 14.50563 14.50614 14.51056 14.51647 14.52232 14.53106 14.53587 14.53842 14.54100 14.54608 14.54961 14.55146 14.55442 14.55779 14.56397 14.57026 14.57180 14.57467 14.57989 14.58902 14.61210 14.64169 14.67816 14.70775 14.73484 14.76110 14.76261 14.76827 14.77217 14.77463 14.77682 14.77945 14.78231 14.78840 14.79034 14.79418 14.81581 14.82852 14.84479 14.86311 15.07852 15.14819 15.15744 15.17588 15.18169 15.18284 15.18561 15.18871 15.18951 15.19173 15.19279 15.19293 15.19634 15.21423 15.23819 16.18032 19.45976 19.47461 19.49199 19.49506 19.51531 19.52404 19.53249 19.56252 19.57350 19.59744 19.62013 19.67514 19.70345 19.73443 19.76138 50.11409 50.11739 50.12015 50.12944 50.13159 50.13687 50.13963 50.14980 50.15431 50.15694 50.16473 50.18108 50.18831 50.22631 50.35550 67.09599 67.17438 67.17906 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 1.328790 -0.494842 -0.491468 -0.560149 -1.249442 0.353159 0.399222 -0.623275 0.266532 -0.618439 0.342809 0.356393 0.269129 -0.632400 0.273759 -0.667683 0.259113 -0.613056 0.293443 0.322359 -0.697930 0.341732 0.324279 -0.640384 0.289797 0.330967 -0.828517 0.339393 0.487618 -0.984581 0.418466 0.477825 -0.608045 0.243618 0.347207 -0.832579 0.585526 0.246548 -0.711114 0.356094 0.319900 -0.613025 0.284867 0.330404 -0.609089 0.268219 0.696503 0.322346 -1.00000 -0.4491 -1.9760 1.2258 2.3683 -180.8780 -174.0404 -145.2549 2.7150 -4.8010 0.9552 -14.1535 -7.3160 21.4695 2.7150 -4.8010 0.9552 32.8175 -55.6380 9.3088 -28.2786 23.6637 8.8390 -7.6826 -28.7017 -33.4530 1.3013 -5024.2054 -3527.4483 -2202.8817 10.7123 -67.1104 66.6759 -8.3427 -33.7243 39.8282 -1459.8644 -1018.7770 -937.1658 31.9280 4.9932 -1.1063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF13 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4576387 RMSD=3.739e-09 Dipole=0.3559465,0.8434646,0.1733186 Quadrupole=-8.5946747,-4.9041191,13.4987938,4.5077903,5.0798963,5.3550841 PG=C01 [X(B1F3H29O15)] 0 0.4710276217 0.8014348257 -1.2053513788 0 1.2148228531 0.1098752873 -2.1969128451 0 1.1232363144 2.0364910962 -0.8857370855 0 -0.8012092733 1.1402210851 -1.7715607353 0 0.3289868786 0.030629529 -0.0007406864 0 -3.1206937833 2.7645829007 -0.6610910907 0 3.585951677 -1.6688316003 -0.0650577667 0 -0.5471002471 -2.3844167974 -2.5553570856 0 -0.008955888 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