Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF12 water EM64L-G16RevC.01 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2426,-.1763,-1.9153;1.3023,.8641,-2.8612;1.0939,-1.3947,-2.6015;2.4924,-.2191,-1.2396;.1442,.0776,-1.0134;-4.0226,-1.2501,1.7746;3.5125,1.467,-.4269;-2.0521,1.4693,2.1943;-1.2909,1.8076,1.6618;1.1242,-3.7277,-.2475;1.3371,-3.4363,-1.1399;-2.1211,2.0641,2.9482;.3352,-3.1915,-.0123;-4.6992,-1.0949,1.1079;-4.5498,-.162,.8317;3.6692,2.3723,-.1344;2.9733,2.8795,-.599;-4.0767,1.4478,.3128;-3.3964,1.5576,1.0063;-3.5617,1.2271,-.4831;-1.2693,-1.1239,2.8593;-1.5903,-.2201,2.6684;-.3052,-1.016,2.9118;-2.4672,.5495,-1.8705;-2.4797,.9007,-2.766;-1.5213,.4649,-1.6347;.0019,2.2862,.6642;.0975,1.4823,.11;.7805,2.2768,1.2652;-.9319,-2.0624,.2911;-1.7959,-2.1345,-.1817;-1.1344,-1.7745,1.2085;-3.2742,-2.0518,-1.0568;-3.8546,-1.787,-.3118;-3.0683,-1.2073,-1.4956;1.5122,-.5484,2.3132;2.0939,-1.2767,1.9878;1.0744,-.2436,1.5112;3.0396,-2.4895,1.2243;2.3594,-2.9696,.6961;3.5086,-1.9581,.573;2.2751,2.2151,2.2545;2.8584,2.2763,1.4693;2.2016,1.2612,2.4232;1.4878,3.593,-1.4056;1.4011,2.9114,-2.0821;-.1576,-.7126,-.508;.8821,3.2913,-.7052; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521631/Gau-2925156.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521631/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 13 14 14 15 16 16 17 18 18 20 21 21 21 24 24 24 27 27 27 29 30 30 30 31 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 26 28 47 14 16 9 12 19 22 27 11 13 40 30 15 34 18 17 43 45 19 20 24 22 23 32 25 26 35 28 29 48 42 31 32 47 33 34 35 37 38 44 39 40 41 43 44 46 48 1.4074 1.4063 1.4213 1.4437 1.8193 1.7993 0.9853 0.9624 0.9642 0.9886 0.9627 1.7962 1.8144 1.7016 0.9626 0.9826 1.7294 1.7241 0.9843 1.7911 1.7562 0.9784 1.7995 1.8347 0.9777 0.9733 1.8927 0.978 0.9715 1.7794 0.962 0.9785 1.8943 0.9811 0.9837 1.9132 1.7934 0.9875 0.9826 1.7494 1.7199 0.9808 0.9737 0.9872 0.9633 1.9396 1.717 0.9859 0.9626 0.9801 0.9715 0.9642 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 26 26 28 9 9 9 12 12 19 11 11 13 6 6 15 7 7 17 15 15 19 22 22 23 20 20 20 25 25 26 9 9 9 28 28 29 13 13 13 31 31 32 31 31 34 24 37 37 38 37 37 40 29 29 43 36 17 17 46 27 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 35 36 36 36 39 39 39 42 42 42 44 45 45 45 48 3 4 5 4 5 5 26 28 47 28 47 47 12 19 22 19 22 22 13 40 40 15 34 34 17 43 43 19 20 20 23 32 32 25 26 35 26 35 35 28 29 48 29 48 48 31 32 47 32 47 47 34 35 35 33 38 44 44 40 41 41 43 44 44 42 46 48 48 45 108.483 107.7264 108.7878 107.3913 112.1302 112.1691 121.3748 123.1659 114.3572 91.3327 93.755 107.3276 105.3977 101.7222 105.2731 115.716 112.8866 114.1441 103.5446 102.4269 101.7547 103.9186 98.9361 94.1459 103.1281 98.4581 97.4915 94.6351 100.1543 103.7282 103.5101 100.467 90.8882 122.9679 114.4191 90.1938 105.5768 121.2395 100.3029 100.07 103.9161 156.4799 105.0774 88.9261 94.4821 120.7258 120.5067 95.7134 106.7483 102.9968 106.9535 97.7675 95.1233 103.4891 163.8719 103.1067 119.8381 85.0386 101.6631 100.3263 104.0342 92.976 93.8119 104.2071 158.931 96.108 93.8423 103.2787 164.5022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 8 10 14 16 8 18 8 5 5 27 30 21 14 36 10 16 5 8 10 14 16 8 18 8 5 5 27 30 21 14 36 10 16 5 9 13 15 17 19 20 22 26 28 29 31 32 34 37 40 43 47 9 13 15 17 19 20 22 26 28 29 31 32 34 37 40 43 47 27 30 18 45 18 24 21 24 27 42 33 30 33 39 39 42 30 27 30 18 45 18 24 21 24 27 42 33 30 33 39 39 42 30 10 1 1 1 1 9 1 6 6 4 2 7 9 1 1 5 8 10 1 1 1 1 9 1 6 6 4 2 7 9 1 1 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8756 173.1951 171.9716 173.2056 176.0172 174.5486 171.0913 178.9927 175.8842 174.2287 171.5846 170.2117 172.8501 177.2139 171.4131 177.4892 177.4716 181.2733 181.8656 174.7755 172.2932 171.3472 178.3745 184.0064 185.7828 178.4548 184.4958 178.4404 180.0688 180.6394 178.4641 184.7447 171.7139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 2 3 3 3 4 4 4 1 1 1 28 28 28 47 47 47 1 1 1 26 26 26 47 47 47 1 1 1 26 26 26 28 28 28 9 9 12 12 22 22 9 9 12 12 19 19 12 12 12 19 19 19 22 22 22 11 11 11 40 40 40 11 11 13 13 6 6 34 34 6 6 15 15 7 7 17 17 7 7 43 43 15 15 15 19 19 19 22 22 22 23 23 23 20 25 26 9 9 28 28 48 48 9 28 29 13 13 32 32 47 47 31 34 38 38 44 44 37 38 29 43 17 46 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 36 36 42 42 45 45 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 39 39 39 39 18 18 18 18 33 33 33 33 42 42 42 42 45 45 45 45 24 24 24 24 24 24 30 30 30 30 30 30 35 35 35 42 42 42 42 42 42 48 48 48 33 33 33 33 33 33 35 35 39 39 39 39 44 44 44 44 48 48 26 28 47 26 28 47 26 28 47 20 25 35 20 25 35 20 25 35 9 29 48 9 29 48 9 29 48 13 31 32 13 31 32 13 31 32 15 20 15 20 15 20 23 32 23 32 23 32 28 29 48 28 29 48 28 29 48 31 32 47 31 32 47 37 41 37 41 19 20 19 20 31 35 31 35 29 44 29 44 46 48 46 48 25 26 35 25 26 35 13 31 47 13 31 47 33 33 33 43 44 43 44 43 44 45 45 45 34 35 34 35 34 35 24 24 40 41 40 41 42 42 36 36 27 27 50.3511 -65.1842 161.4678 -69.6385 174.8262 41.4782 169.4223 53.887 -79.461 -166.9691 -25.0816 100.9637 -34.2065 107.681 -126.2738 73.1466 -144.9659 -18.9206 -167.8059 -59.3896 34.6031 63.888 172.3044 -93.703 -29.8773 78.5391 172.5317 15.028 -108.2545 140.553 139.844 16.5615 -94.631 -129.3201 107.3974 -3.7951 133.9122 33.571 -111.0478 148.611 22.4536 -77.8876 31.3387 -61.1272 -82.5309 -174.9968 141.0241 48.5582 165.4934 57.3753 -87.198 -72.8493 179.0326 34.4593 45.371 -62.7471 152.6795 67.8769 -151.0731 -39.2307 172.3231 -46.6268 65.2156 107.1371 3.9163 0.6013 -102.6195 -6.7202 97.6833 -106.0712 -1.6677 -11.0352 -106.8165 93.2246 -2.5567 -74.5927 18.5031 29.2991 122.3949 -23.7476 79.6879 -122.9751 -19.5396 133.4487 -94.7023 5.5498 -130.8418 1.0072 101.2593 147.443 -65.7915 43.7413 44.0591 -169.1755 -59.6426 -58.4439 171.8756 56.4413 166.1393 61.7987 61.4697 -42.8708 -28.0406 -132.3812 -156.3831 -43.1076 61.9327 144.2761 -111.7315 -2.0988 101.8937 -112.8342 -8.8418 -39.5742 59.6939 -49.5368 56.5228 -138.6621 -32.6025 120.4967 18.2213 4.8081 -89.2371 -37.669 59.5362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2081.6838165227 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 8.24D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00126 0.00160 0.00241 0.00318 0.00339 0.00389 0.00414 0.00441 0.00459 0.00503 0.00553 0.00583 0.00689 0.00738 0.00784 0.00886 0.01008 0.01097 0.01165 0.01237 0.01338 0.01416 0.01697 0.01750 0.02042 0.02350 0.02388 0.02635 0.02846 0.02866 0.03094 0.03163 0.03323 0.03572 0.03657 0.03770 0.03860 0.04005 0.04098 0.04166 0.04409 0.04427 0.04540 0.04787 0.04864 0.04982 0.05113 0.05173 0.05291 0.05311 0.05431 0.05530 0.05565 0.05644 0.05756 0.05886 0.05991 0.06044 0.06103 0.06207 0.06251 0.06313 0.06396 0.06465 0.06516 0.06561 0.06587 0.06766 0.06848 0.06911 0.07014 0.07019 0.07109 0.07171 0.07386 0.07537 0.07650 0.07749 0.07912 0.08113 0.08189 0.08259 0.08484 0.08611 0.08700 0.09126 0.09201 0.09358 0.09576 0.09902 0.10061 0.10545 0.11869 0.12582 0.13085 0.13697 0.15114 0.17659 0.18874 0.21582 0.26113 0.26472 0.27898 0.33676 0.34880 0.36585 0.41320 0.43140 0.44233 0.45221 0.46556 0.46760 0.47979 0.48679 0.49029 0.49284 0.49675 0.49758 0.50231 0.50595 0.50785 0.50965 0.51470 0.51561 0.52115 0.52627 0.53493 0.54626 0.54808 0.54843 0.54927 0.55055 0.55287 0.55383 0.56721 0.59315 0.69226 -9.68412226e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.69279 2.68374 2.73175 2.71275 3.48125 3.48662 1.86495 1.82519 1.83512 1.86724 1.82421 3.40720 3.47514 3.30361 1.83164 1.85274 3.47166 3.38527 1.86461 3.49438 3.34317 1.85070 3.48090 3.55879 1.85204 1.84841 3.48409 1.85060 1.84861 3.42726 1.82363 1.85327 3.52516 1.85161 1.85917 3.57190 3.44963 1.85868 1.85687 3.32936 3.38680 1.85148 1.84735 1.85345 1.84128 3.51214 3.51608 1.85534 1.83313 1.85364 1.84887 1.83527 1.84833 1.89529 1.86197 1.92036 1.86875 1.96461 1.94890 1.91695 2.14225 1.99186 1.37570 1.59605 2.13449 1.85088 1.72550 1.78960 2.09675 2.06786 1.87328 1.78988 1.63704 1.79694 1.82497 1.78047 1.58280 1.79784 1.70719 1.70794 1.69868 1.78789 1.81911 1.81075 1.90678 1.58094 2.13152 1.99381 1.50303 1.84854 2.16149 1.79443 1.74313 1.81203 2.71679 1.81724 1.56576 1.66345 2.14945 2.22515 1.49849 1.87258 1.76612 1.72260 1.63489 1.64561 1.81848 2.91152 1.78801 2.02027 1.59617 1.73077 1.56175 1.79442 1.62775 1.57051 1.81829 2.82959 1.59066 1.64363 1.79758 2.84409 3.00843 2.93600 3.04699 2.91745 2.99821 3.11479 3.01848 2.96127 3.19763 2.98450 3.02089 2.91049 2.92749 2.79142 2.94064 2.98167 2.97567 3.05237 3.09195 3.09355 3.05396 3.03306 3.02957 3.09583 3.21771 3.10159 3.17796 3.20178 3.03465 3.09205 3.12408 3.17836 3.21289 3.11124 0.69506 -0.86264 2.45797 -1.42136 -2.97906 0.34155 2.75921 1.20151 -1.76107 -2.93143 -0.46795 1.81216 -0.81123 1.65225 -2.35084 1.34169 -2.47801 -0.19791 -3.10535 -1.23754 0.42331 1.30652 -3.10885 -1.44800 -0.17993 1.68788 -2.93446 0.45536 -1.70169 2.68259 2.41319 0.25614 -1.64277 -2.53088 1.59525 -0.30366 2.34576 0.54271 -1.92240 2.55774 0.51005 -1.29300 0.43310 -1.20007 -1.57595 3.07407 2.22556 0.59239 2.85663 0.99373 -1.60356 -1.23413 -3.09703 0.58886 0.66103 -1.20187 2.48403 1.07932 -2.28494 -0.63372 2.73620 -0.62806 1.02316 1.79153 0.21698 -0.00373 -1.57828 -0.25518 1.59626 -2.02885 -0.17742 -0.15254 -1.79257 1.67031 0.03028 -1.36960 0.18985 0.44083 2.00028 -0.30840 1.48841 -2.02401 -0.22720 2.45426 -1.54665 0.22614 -2.08984 0.19243 1.96522 2.45987 -0.84976 0.95358 0.66215 -2.64748 -0.84413 -1.23707 2.83649 0.75237 2.96686 1.14938 1.17217 -0.64531 -0.40465 -2.22213 -2.52206 -0.53435 1.28350 2.66351 -1.79827 -0.29477 1.52664 -2.06023 -0.23883 -0.45426 1.20185 -1.10013 0.68295 -2.69433 -0.91125 2.20885 0.38372 0.22663 -1.40284 -0.89784 0.71024 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 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0.00026 -0.00008 0.00004 -0.00008 -0.00001 0.00017 -0.00001 0.00017 -0.00019 0.00009 -0.00003 0.00015 -0.00008 -0.00015 -0.00009 -0.00000 0.00016 -0.00001 -0.00036 0.00007 0.00010 -0.00015 0.00000 -0.00008 0.00007 0.00002 0.00018 0.00021 -0.00000 0.00001 -0.00004 -0.00004 0.00010 0.00001 -0.00022 0.00005 -0.00009 0.00005 -0.00003 0.00005 -0.00009 0.00001 0.00000 -0.00019 -0.00012 -0.00002 -0.00009 0.00008 -0.00012 -0.00003 0.00002 0.00012 -0.00016 -0.00008 -0.00008 0.00009 0.00016 0.00030 0.00015 0.00005 -0.00004 0.00028 -0.00004 -0.00000 0.00009 -0.00012 -0.00010 -0.00028 -0.00010 -0.00008 -0.00026 -0.00009 -0.00007 -0.00025 -0.00002 0.00017 0.00027 -0.00011 0.00008 0.00018 -0.00001 0.00018 0.00028 -0.00002 0.00003 0.00004 0.00005 0.00010 0.00011 0.00023 0.00028 0.00029 0.00025 0.00005 0.00006 0.00015 -0.00005 -0.00004 0.00016 -0.00004 -0.00003 -0.00008 -0.00019 0.00011 -0.00001 -0.00006 -0.00017 0.00018 -0.00002 0.00015 -0.00005 0.00029 0.00009 -0.00010 -0.00007 0.00002 -0.00001 0.00001 0.00010 -0.00024 -0.00022 -0.00012 0.00001 -0.00025 -0.00024 0.00006 -0.00019 -0.00018 0.00028 0.00042 0.00026 0.00041 -0.00035 -0.00033 -0.00038 -0.00036 0.00030 0.00042 0.00026 0.00038 -0.00004 0.00001 -0.00006 -0.00001 0.00008 0.00010 0.00005 0.00006 0.00014 0.00023 0.00038 0.00018 0.00027 0.00041 0.00003 -0.00013 -0.00001 -0.00002 -0.00018 -0.00006 -0.00201 -0.00190 -0.00213 0.00017 0.00015 0.00032 0.00030 0.00013 0.00012 -0.00029 -0.00017 -0.00017 -0.00035 -0.00037 -0.00018 -0.00020 -0.00011 -0.00013 0.00187 0.00170 0.00004 0.00003 0.00002 0.00001 0.00084 0.00087 -0.00085 -0.00079 0.00014 0.00036 -0.00001 0.00002 -0.00003 0.00003 -0.00009 -0.00006 0.00004 0.00000 -0.00000 -0.00001 0.00000 -0.00007 0.00008 0.00006 0.00002 0.00001 -0.00000 -0.00005 -0.00000 -0.00004 0.00008 -0.00001 0.00012 0.00018 0.00001 0.00002 -0.00013 -0.00000 -0.00000 -0.00021 -0.00000 0.00001 -0.00015 0.00001 0.00001 -0.00019 -0.00007 -0.00001 0.00001 -0.00005 0.00006 0.00001 -0.00000 -0.00000 0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00004 -0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00004 -0.00004 0.00010 0.00008 -0.00003 0.00002 -0.00008 -0.00006 0.00001 0.00004 0.00003 -0.00003 -0.00010 -0.00010 -0.00002 -0.00004 -0.00009 0.00003 -0.00007 -0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00006 -0.00004 0.00003 0.00008 0.00007 -0.00008 0.00001 -0.00009 0.00001 0.00002 -0.00001 -0.00007 0.00001 -0.00007 0.00009 -0.00004 -0.00006 -0.00000 0.00001 0.00005 -0.00005 0.00004 0.00022 -0.00012 -0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00012 0.00008 -0.00012 -0.00009 0.00022 0.00012 -0.00010 -0.00012 0.00005 0.00014 -0.00011 0.00012 0.00011 -0.00016 -0.00013 0.00003 0.00011 -0.00024 -0.00013 0.00004 0.00005 0.00011 0.00016 -0.00015 -0.00003 0.00006 -0.00011 0.00002 0.00005 0.00028 -0.00010 0.00006 -0.00016 0.00016 0.00003 0.00023 0.00021 0.00008 0.00028 0.00018 0.00005 0.00025 -0.00010 -0.00010 -0.00005 -0.00003 -0.00003 0.00002 -0.00009 -0.00009 -0.00004 0.00004 0.00012 0.00013 0.00001 0.00009 0.00010 -0.00018 -0.00009 -0.00008 -0.00008 -0.00008 -0.00009 -0.00011 -0.00011 -0.00012 0.00000 0.00001 -0.00001 0.00007 0.00005 0.00002 0.00000 0.00016 0.00014 0.00003 -0.00001 -0.00002 -0.00006 -0.00006 -0.00010 0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 0.00007 0.00001 0.00002 0.00018 0.00030 0.00033 0.00004 0.00016 0.00019 -0.00053 -0.00040 -0.00046 -0.00033 -0.00009 -0.00008 -0.00003 -0.00001 -0.00024 -0.00018 -0.00027 -0.00021 0.00006 0.00009 0.00007 0.00010 -0.00011 -0.00010 -0.00004 -0.00003 -0.00015 -0.00004 -0.00003 -0.00011 -0.00000 0.00000 -0.00013 0.00002 -0.00006 -0.00014 0.00000 -0.00007 -0.00017 -0.00013 -0.00021 0.00002 0.00003 -0.00008 -0.00007 -0.00000 0.00001 0.00009 0.00002 0.00002 0.00003 0.00003 0.00008 0.00007 -0.00003 -0.00004 0.00034 0.00029 0.00019 0.00014 0.00009 0.00005 -0.00013 -0.00020 0.00005 0.00001 -0.00005 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0.00015 0.00021 -0.00004 0.00002 -0.00005 -0.00005 -0.00002 0.00009 -0.00034 -0.00004 0.00013 0.00018 -0.00014 -0.00007 -0.00004 0.00016 -0.00011 -0.00008 -0.00002 -0.00017 -0.00022 0.00011 -0.00001 -0.00027 -0.00011 0.00016 -0.00011 0.00003 0.00008 -0.00006 0.00013 0.00036 0.00004 0.00007 0.00001 0.00057 -0.00013 0.00006 -0.00006 0.00004 -0.00007 -0.00005 0.00011 -0.00001 0.00002 0.00009 -0.00003 -0.00000 -0.00012 0.00008 0.00023 -0.00014 0.00005 0.00020 -0.00010 0.00009 0.00024 0.00002 0.00016 0.00017 0.00005 0.00019 0.00021 0.00005 0.00019 0.00021 0.00017 -0.00003 -0.00003 0.00004 -0.00016 -0.00016 0.00016 -0.00004 -0.00004 -0.00001 -0.00015 0.00013 -0.00001 0.00011 -0.00003 0.00021 -0.00002 0.00013 -0.00011 0.00023 -0.00000 -0.00004 -0.00007 0.00003 0.00004 0.00001 0.00011 -0.00018 -0.00020 -0.00011 0.00019 0.00005 0.00009 0.00011 -0.00004 0.00000 -0.00025 0.00003 -0.00020 0.00007 -0.00045 -0.00041 -0.00041 -0.00037 0.00006 0.00024 -0.00001 0.00017 0.00001 0.00010 0.00001 0.00009 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00019 0.00034 0.00007 0.00026 0.00042 -0.00009 -0.00011 -0.00007 -0.00016 -0.00017 -0.00014 -0.00218 -0.00203 -0.00234 0.00019 0.00018 0.00024 0.00023 0.00013 0.00012 -0.00020 -0.00016 -0.00014 -0.00032 -0.00034 -0.00010 -0.00012 -0.00015 -0.00017 0.00221 0.00198 0.00023 0.00017 0.00011 0.00006 0.00070 0.00066 -0.00080 -0.00078 0.00009 0.00030 2.69279 2.68378 2.73167 2.71277 3.48121 3.48657 1.86501 1.82520 1.83511 1.86722 1.82420 3.40706 3.47516 3.30380 1.83165 1.85276 3.47180 3.38505 1.86460 3.49444 3.34326 1.85067 3.48127 3.55920 1.85205 1.84841 3.48419 1.85059 1.84859 3.42724 1.82362 1.85327 3.52484 1.85163 1.85917 3.57162 3.44964 1.85867 1.85687 3.32892 3.38697 1.85148 1.84735 1.85345 1.84134 3.51186 3.51604 1.85534 1.83313 1.85361 1.84888 1.83527 1.84835 1.89523 1.86202 1.92038 1.86879 1.96461 1.94885 1.91687 2.14218 1.99189 1.37585 1.59600 2.13453 1.85092 1.72558 1.78952 2.09677 2.06801 1.87307 1.78986 1.63697 1.79690 1.82494 1.78050 1.58256 1.79785 1.70717 1.70791 1.69870 1.78804 1.81911 1.81077 1.90681 1.58110 2.13167 1.99373 1.50264 1.84861 2.16142 1.79472 1.74313 1.81214 2.71663 1.81725 1.56584 1.66344 2.14964 2.22495 1.49852 1.87257 1.76619 1.72260 1.63471 1.64546 1.81848 2.91169 1.78805 2.01987 1.59628 1.73109 1.56148 1.79440 1.62770 1.57063 1.81830 2.82975 1.59087 1.64359 1.79760 2.84404 3.00838 2.93598 3.04708 2.91711 2.99817 3.11492 3.01866 2.96113 3.19756 2.98446 3.02104 2.91037 2.92741 2.79140 2.94047 2.98145 2.97577 3.05236 3.09168 3.09343 3.05412 3.03295 3.02960 3.09592 3.21765 3.10172 3.17833 3.20182 3.03472 3.09207 3.12465 3.17823 3.21294 3.11118 0.69510 -0.86272 2.45792 -1.42125 -2.97907 0.34157 2.75929 1.20148 -1.76107 -2.93154 -0.46787 1.81238 -0.81138 1.65230 -2.35064 1.34159 -2.47792 -0.19767 -3.10533 -1.23738 0.42348 1.30658 -3.10865 -1.44780 -0.17988 1.68808 -2.93425 0.45554 -1.70171 2.68256 2.41323 0.25598 -1.64294 -2.53072 1.59521 -0.30370 2.34575 0.54257 -1.92227 2.55773 0.51016 -1.29303 0.43331 -1.20009 -1.57582 3.07396 2.22579 0.59238 2.85659 0.99366 -1.60354 -1.23409 -3.09702 0.58897 0.66086 -1.20207 2.48392 1.07951 -2.28489 -0.63363 2.73630 -0.62810 1.02316 1.79129 0.21701 -0.00393 -1.57821 -0.25562 1.59585 -2.02926 -0.17779 -0.15248 -1.79233 1.67031 0.03045 -1.36958 0.18995 0.44084 2.00038 -0.30843 1.48840 -2.02400 -0.22717 2.45425 -1.54646 0.22648 -2.08978 0.19270 1.96564 2.45977 -0.84987 0.95351 0.66199 -2.64765 -0.84427 -1.23925 2.83445 0.75003 2.96705 1.14956 1.17241 -0.64508 -0.40452 -2.22200 -2.52226 -0.53450 1.28336 2.66320 -1.79861 -0.29487 1.52651 -2.06038 -0.23900 -0.45204 1.20384 -1.09991 0.68312 -2.69422 -0.91119 2.20955 0.38438 0.22583 -1.40362 -0.89774 0.71055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000966 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.827445e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 13 14 14 15 16 16 17 18 18 20 21 21 21 24 24 24 27 27 27 29 30 30 30 31 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 26 28 47 14 16 9 12 19 22 27 11 13 40 30 15 34 18 17 43 45 19 20 24 22 23 32 25 26 35 28 29 48 42 31 32 47 33 34 35 37 38 44 39 40 41 43 44 46 48 1.425 1.4202 1.4456 1.4355 1.8422 1.845 0.9869 0.9659 0.9711 0.9881 0.9653 1.803 1.839 1.7482 0.9693 0.9804 1.8371 1.7914 0.9867 1.8491 1.7691 0.9793 1.842 1.8832 0.9801 0.9781 1.8437 0.9793 0.9782 1.8136 0.965 0.9807 1.8654 0.9798 0.9838 1.8902 1.8255 0.9836 0.9826 1.7618 1.7922 0.9798 0.9776 0.9808 0.9744 1.8585 1.8606 0.9818 0.9701 0.9809 0.9784 0.9712 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 26 26 28 9 9 9 12 12 19 11 11 13 6 6 15 7 7 17 15 15 19 22 22 23 20 20 20 25 25 26 9 9 9 28 28 29 13 13 13 31 31 32 31 31 34 24 37 37 38 37 37 40 29 29 43 36 17 17 46 27 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 35 36 36 36 39 39 39 42 42 42 44 45 45 45 48 3 4 5 4 5 5 26 28 47 28 47 47 12 19 22 19 22 22 13 40 40 15 34 34 17 43 43 19 20 20 23 32 32 25 26 35 26 35 35 28 29 48 29 48 48 31 32 47 32 47 47 34 35 35 33 38 44 44 40 41 41 43 44 44 42 46 48 48 45 108.5918 106.6831 110.0286 107.0712 112.5638 111.6638 109.8334 122.7417 114.1253 78.8216 91.4466 122.2975 106.0479 98.8641 102.5366 120.135 118.4796 107.3308 102.5524 93.7957 102.9568 104.5628 102.0136 90.6878 103.0086 97.8149 97.8576 97.3272 102.4388 104.2276 103.7486 109.2503 90.581 122.1272 114.2369 86.1172 105.9137 123.8443 102.8132 99.8741 103.8216 155.6604 104.1205 89.7112 95.3085 123.1544 127.492 85.8574 107.2912 101.191 98.6978 93.6725 94.2863 104.1913 166.8177 102.4456 115.753 91.454 99.166 89.4819 102.8128 93.2631 89.9837 104.1806 162.1238 91.1381 94.1728 102.9937 162.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 8 10 14 16 8 18 8 5 5 27 30 21 14 36 10 16 5 8 10 14 16 8 18 8 5 5 27 30 21 14 36 10 16 9 13 15 17 19 20 22 26 28 29 31 32 34 37 40 43 47 9 13 15 17 19 20 22 26 28 29 31 32 34 37 40 43 27 30 18 45 18 24 21 24 27 42 33 30 33 39 39 42 30 27 30 18 45 18 24 21 24 27 42 33 30 33 39 39 42 10 1 1 1 1 9 1 6 6 4 2 7 9 1 1 5 8 10 1 1 1 1 9 1 6 6 4 2 7 9 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.2205 174.5798 167.1578 171.7846 178.4642 172.9462 169.668 183.2106 170.9993 173.084 166.7586 167.7327 159.9365 168.4865 170.8373 170.4932 174.8877 177.1558 177.2471 174.9787 173.7814 173.5814 177.3781 184.3615 177.7079 182.0839 183.4486 173.8726 177.1615 178.9967 182.1069 184.0848 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 2 3 3 3 4 4 4 1 1 1 28 28 28 47 47 47 1 1 1 26 26 26 47 47 47 1 1 1 26 26 26 28 28 28 9 9 12 12 22 22 9 9 12 12 19 19 12 12 12 19 19 19 22 22 22 11 11 11 40 40 40 11 11 13 13 6 6 34 34 6 6 15 15 7 7 17 17 7 7 43 43 15 15 15 19 19 19 22 22 22 23 23 23 20 25 26 9 9 28 28 48 48 9 28 29 13 13 32 32 47 47 31 34 38 38 44 44 37 38 29 43 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 36 36 42 42 45 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 39 39 39 39 18 18 18 18 33 33 33 33 42 42 42 42 45 45 45 45 24 24 24 24 24 24 30 30 30 30 30 30 35 35 35 42 42 42 42 42 42 48 48 48 33 33 33 33 33 33 35 35 39 39 39 39 44 44 44 44 48 26 28 47 26 28 47 26 28 47 20 25 35 20 25 35 20 25 35 9 29 48 9 29 48 9 29 48 13 31 32 13 31 32 13 31 32 15 20 15 20 15 20 23 32 23 32 23 32 28 29 48 28 29 48 28 29 48 31 32 47 31 32 47 37 41 37 41 19 20 19 20 31 35 31 35 29 44 29 44 46 48 46 48 25 26 35 25 26 35 13 31 47 13 31 47 33 33 33 43 44 43 44 43 44 45 45 45 34 35 34 35 34 35 24 24 40 41 40 41 42 42 36 36 27 39.8238 -49.4258 140.8314 -81.4379 -170.6875 19.5696 158.0908 68.8412 -100.9016 -167.9584 -26.8113 103.8289 -46.4803 94.6668 -134.693 76.8734 -141.9795 -11.3393 -177.9234 -70.9056 24.2538 74.8583 -178.1238 -82.9644 -10.3092 96.7086 -168.132 26.0904 -97.4994 153.7008 138.2658 14.6759 -94.1238 -145.009 91.4011 -17.3986 134.4021 31.0953 -110.1455 146.5477 29.2236 -74.0833 24.8149 -68.759 -90.295 176.1311 127.515 33.9412 163.6727 56.9364 -91.8774 -70.7106 -177.4469 33.7394 37.8744 -68.8619 142.3244 61.8405 -130.9173 -36.3093 156.7726 -35.9852 58.6228 102.6472 12.432 -0.2135 -90.4288 -14.6206 91.4588 -116.2447 -10.1653 -8.7398 -102.7069 95.7019 1.7349 -78.4721 10.8779 25.2578 114.6077 -17.6699 85.2794 -115.9672 -13.0179 140.6189 -88.6163 12.957 -119.7392 11.0256 112.5989 140.9399 -48.6877 54.6363 37.9384 -151.6892 -48.3652 -70.8789 162.5187 43.1078 169.9885 65.8547 67.1603 -36.9736 -23.1845 -127.3184 -144.5033 -30.6159 73.5392 152.6081 -103.0331 -16.8889 87.4699 -118.0428 -13.684 -26.0269 68.8611 -63.033 39.1301 -154.3737 -52.2106 126.5578 21.9855 12.9851 -80.3765 -51.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0580172159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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1.860631 2.957579 0.000000 3.575662 4.959404 3.389802 3.098900 3.719616 6.835827 4.544681 6.695052 6.321563 1.837121 2.133129 7.408585 2.268028 7.429972 7.473974 5.414293 5.883889 7.735897 7.368100 7.183849 4.753388 5.402860 4.056900 6.259526 6.803913 5.390309 5.827750 5.035701 5.609102 3.611479 4.477436 3.964174 6.123928 6.568622 6.128943 3.081714 2.237828 3.086954 0.981802 0.000000 2.986095 4.190793 3.247957 1.974682 3.422182 7.495304 3.134694 6.622745 6.051572 3.052096 2.903419 7.279047 3.391200 8.034264 7.894528 4.002496 4.568695 7.813749 7.388842 7.206814 5.224461 5.664953 4.390309 6.190152 6.600907 5.233904 5.190486 4.484238 4.844867 4.378716 5.194352 4.657550 6.721782 7.192215 6.506219 2.859412 2.090528 2.759901 0.970050 1.525567 0.000000 4.679062 5.117930 5.960662 4.084900 4.177186 7.374926 3.071853 4.463321 3.691088 6.596119 6.497975 4.608827 6.289105 7.890157 7.358719 2.813136 3.063698 6.602198 5.821750 6.333709 4.832985 4.581064 4.063393 6.181504 6.590838 5.380364 2.800997 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4625,.8392,-1.3045;-1.7345,.0192,-2.4377;-1.2133,2.1634,-1.7532;-2.6759,.8784,-.5197;-.3647,.2955,-.5562;4.4859,.3599,1.1264;-3.6859,-.6952,-.1857;2.0749,-2.3917,1.5726;1.1949,-2.4862,1.1333;-.4534,3.8741,.4564;-.828,3.5775,-.3869;2.1624,-3.1518,2.1612;.3068,3.2669,.5771;4.953,.1492,.3077;4.5149,-.6703,-.024;-4.0014,-1.6064,-.0708;-3.4725,-2.107,-.7256;3.6105,-2.0285,-.7076;3.1079,-2.2632,.1004;2.9542,-1.5793,-1.277;1.8042,.1919,2.6513;1.9712,-.7134,2.3172;.8293,.2391,2.7174;1.7297,-.572,-2.2179;1.4235,-.8261,-3.097;.924,-.3395,-1.7093;-.2986,-2.4162,.2273;-.2796,-1.4784,-.0558;-.9958,-2.4435,.9209;1.5265,1.9559,.5264;2.2269,1.8991,-.1619;1.7842,1.3502,1.256;3.3764,1.6118,-1.5065;4.0351,1.1686,-.9324;2.8587,.8762,-1.8893;-1.0048,.2331,2.3382;-1.5246,1.0634,2.3867;-.84,.144,1.382;-2.504,2.5465,1.8362;-1.7743,3.0851,1.4603;-2.8176,2.0434,1.0684;-2.351,-2.2193,2.1233;-3.0132,-2.0268,1.4257;-1.9929,-1.3409,2.3627;-2.1487,-2.7487,-1.9013;-2.0088,-1.8575,-2.2611;.255,.9748,-.1979;-1.4632,-2.8157,-1.2069; 0.2546624 0.1827422 0.1628282 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= 608 607 607 607 608 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= 6.89D-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= 606 605 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 7.29184348e-01 -1.24605732e+00 3.68735896e-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 -0.006789032 0.001096405 0.006883578 0.000388454 0.010874023 -0.006117140 -0.001416428 -0.011070986 -0.003974627 0.008442982 0.000678225 0.006574305 -0.001963246 0.002065352 0.002956146 0.002160746 -0.001142275 0.003260771 -0.000976198 -0.005436364 -0.002161381 -0.001795091 -0.002124431 -0.000162482 0.001547583 0.000904557 -0.000973416 0.000946822 -0.003042384 0.001515790 0.001213550 0.001168121 -0.004267515 -0.000738766 0.001515337 0.002533194 -0.002621595 0.002010714 0.000757459 -0.002640685 -0.001671051 -0.000879280 -0.000069551 0.002072182 -0.000395678 0.002385733 0.001620797 0.001762322 -0.001385253 0.001989970 -0.001458202 -0.002819587 0.000701469 -0.000600175 0.001979002 0.000562212 0.002577949 0.001761603 -0.000945588 -0.003399437 -0.001378157 -0.002104678 0.000412171 -0.001563951 0.002970480 -0.000154710 0.003552446 -0.000203048 0.000553370 -0.003843056 -0.000700198 0.001886618 -0.000563083 0.001256651 -0.002871261 0.005106267 -0.000665653 0.001035414 0.000269551 0.001682062 0.000087452 0.000175039 -0.002817790 -0.003053139 0.000396040 0.000673099 0.000496538 0.000518776 -0.000749327 0.000594513 0.000394659 -0.000228518 0.000266599 -0.000508909 -0.000178689 0.000566938 -0.000790246 -0.002336361 -0.001722021 -0.001310595 -0.000389804 0.000928934 0.000781227 0.003082612 -0.001655837 -0.000497373 0.001347374 0.003234188 0.000486334 -0.000562129 0.000317521 -0.002517062 0.001612609 -0.003774512 0.001256009 -0.001255984 0.002438190 -0.000950026 -0.001217937 -0.000772088 0.002262740 0.001988567 -0.002252952 -0.000463290 0.001801525 0.001544907 0.001352238 0.000755918 -0.001343543 -0.000600689 -0.003468528 0.001153603 0.001664248 0.002705049 -0.000066267 -0.000175667 -0.003681669 -0.003855497 0.001728796 -0.000226113 -0.001612115 -0.002393307 -0.000915806 0.003184808 0.011070986 0.002625506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49776774567 -1471.49776821623 -0.000000470569 -1471.49776821438 0.000000001855 -1471.49776822250 -0.000000008118 -1471.49776822255 -0.000000000057 -1471.49776822 5 1.466664349088e+03 -7.732363752009e+03 2.678926243321e+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) PT97008.300S Wed Nov 6 03:32:10 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 1.090117 -0.463692 -0.460932 -0.497323 -1.062674 0.311676 0.309182 -0.761301 0.443243 -0.686304 0.294150 0.332666 0.402613 -0.720746 0.396093 -0.693841 0.379221 -0.728039 0.368845 0.366534 -0.756964 0.393045 0.351605 -0.730602 0.341655 0.384890 -0.902393 0.428140 0.460997 -0.965159 0.465278 0.438820 -0.774113 0.400865 0.368219 -0.784578 0.456335 0.357584 -0.734958 0.416009 0.307885 -0.815587 0.412512 0.373873 -0.668258 0.302034 0.489389 0.363988 -1.00000 -24.64518 -24.64306 -24.64285 -19.13114 -19.12846 -19.12307 -19.12186 -19.11957 -19.11837 -19.11778 -19.11759 -19.11744 -19.11717 -19.11379 -19.11319 -19.11307 -19.11197 -19.11176 -6.85463 -1.19708 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1.09442 1.10078 1.10507 1.11188 1.11878 1.12167 1.12710 1.12903 1.13780 1.14638 1.15492 1.16517 1.17129 1.18765 1.20166 1.20513 1.21915 1.22593 1.23599 1.25954 1.27328 1.28474 1.29040 1.30082 1.30271 1.30949 1.31566 1.31861 1.32830 1.33553 1.34365 1.34640 1.34891 1.35872 1.36584 1.37085 1.37340 1.37927 1.38939 1.39063 1.39831 1.40128 1.40424 1.40675 1.41545 1.41902 1.42444 1.42682 1.43832 1.44260 1.45169 1.45349 1.46442 1.46602 1.47566 1.48356 1.48935 1.49391 1.50142 1.50366 1.51273 1.51648 1.52684 1.52828 1.53555 1.54350 1.54550 1.55529 1.56137 1.57785 1.58616 1.59173 1.59466 1.60853 1.61402 1.62235 1.62520 1.63634 1.63786 1.64974 1.66742 1.67305 1.68009 1.68909 1.69583 1.70680 1.71954 1.73090 1.73634 1.74104 1.74827 1.75895 1.76987 1.77899 1.78214 1.78957 1.80358 1.80701 1.81240 1.82518 1.85211 1.86458 1.88253 1.91437 2.03430 2.04649 2.07122 2.07913 2.10833 2.13937 2.17941 2.19371 2.19718 2.21283 2.23019 2.24778 2.25290 2.27298 2.28137 2.28903 2.30562 2.31343 2.32326 2.33930 2.34292 2.35487 2.37788 2.38030 2.38948 2.40190 2.41087 2.41779 2.43035 2.45332 2.45926 2.48425 2.49391 2.52225 2.56535 2.58591 2.59286 2.63613 2.64024 2.66214 2.67935 2.68412 2.69929 2.70292 2.71040 2.72138 2.72887 2.73431 2.74581 2.75009 2.75619 2.76514 2.77160 2.78584 2.79789 2.80712 2.81973 2.82415 2.85207 2.86056 2.88584 2.88658 2.90727 2.97993 3.05324 3.07614 3.09238 3.09383 3.09600 3.10060 3.10648 3.10866 3.11596 3.12099 3.13078 3.13257 3.13704 3.13851 3.14625 3.15098 3.15323 3.15512 3.15644 3.15925 3.16390 3.16993 3.17247 3.17658 3.17931 3.18829 3.19170 3.21141 3.22394 3.22838 3.24701 3.31677 3.32598 3.32934 3.33193 3.33691 3.34236 3.35554 3.36154 3.36598 3.36972 3.38188 3.38497 3.40070 3.40527 3.59346 3.67523 3.68835 3.70440 3.71322 3.73122 3.73957 3.74731 3.75056 3.75688 3.76103 3.77295 3.78047 3.79981 3.81236 3.82371 3.83088 3.83790 3.85105 3.85376 3.86677 3.89413 3.91244 3.91674 3.92083 3.92710 3.92869 3.93529 3.93807 3.94358 3.94893 3.95378 3.96162 3.96274 3.96700 3.97634 3.99564 4.00798 4.02479 4.10718 4.22031 4.22766 4.39033 4.65658 4.67174 5.02787 5.03188 5.03526 5.04789 5.04873 5.05608 5.06040 5.06219 5.06874 5.07257 5.08442 5.11666 5.15266 5.22619 5.25444 5.34538 5.35823 5.37443 5.38951 5.41893 5.42720 5.43066 5.44214 5.45310 5.47349 5.48571 5.50877 5.53717 5.55011 5.56334 5.64338 5.67251 5.68207 5.69153 5.69359 5.69791 5.70048 5.70644 5.72482 5.73903 5.74268 5.75663 5.78606 5.79424 5.84584 6.36567 6.38751 6.42115 6.43742 6.47473 6.50531 6.57659 6.64682 6.68714 14.59568 49.90061 49.90685 49.91031 49.91485 49.92404 49.92822 49.92973 49.93764 49.94232 49.94916 49.96049 49.96584 49.97851 49.98969 50.01010 66.84993 66.87091 66.87960 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 1.316755 -0.490017 -0.489177 -0.537172 -1.263704 0.311393 0.315247 -0.748676 0.411919 -0.673546 0.296852 0.342787 0.384657 -0.720210 0.401444 -0.705201 0.366139 -0.744796 0.367373 0.373217 -0.749421 0.380432 0.360880 -0.713358 0.347295 0.377945 -0.838288 0.420605 0.423516 -0.910259 0.433114 0.414856 -0.766248 0.382332 0.377511 -0.800900 0.410359 0.413965 -0.716272 0.374337 0.320094 -0.806217 0.405550 0.377436 -0.689737 0.309466 0.580439 0.365284 -1.00000 1.19125495e+00 -1.72543220e+00 7.20526752e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0279 -4.3856 0.1831 5.3325 -211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719 -31.4724 2.9741 28.4984 -15.6078 10.1455 -8.2719 -105.7478 -80.4385 -62.1561 54.1494 37.5868 21.9302 48.1520 -22.8610 19.6285 2.3860 -6514.9010 -3424.9050 -2081.4806 -184.1545 233.7143 -139.2083 -253.3562 -1.9797 -9.8711 -1593.7353 -1281.3418 -930.0326 -55.5583 183.2704 -123.9774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4977682 7.379E-9 1.124E-5 -20.7451237,-3.9771262,24.7222499,-13.5656832,-3.3455105,2.4758172 C01 [X(B1F3H29O15)] -1.4162759 1.4258076 0.602189 0.000030509 -0.000009873 -0.000033880 -0.000003016 -0.000002338 0.000005351 -0.000009562 0.000001049 -0.000004132 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3139,-.3006,-1.6087;1.2458,.7467,-2.5726;1.2006,-1.545,-2.2835;2.6389,-.2491,-1.0329;.2959,-.1192,-.6129;-4.1033,-1.4066,1.7009;3.4311,1.4012,-.5266;-2.1164,1.6268,2.3597;-1.3553,1.9644,1.8276;1.1281,-3.7386,-.3943;1.2942,-3.2292,-1.202;-2.216,2.2377,3.1005;.3156,-3.3188,-.0409;-4.7367,-1.1445,1.0204;-4.5,-.2105,.8077;3.6143,2.3199,-.2706;2.9044,2.8205,-.7229;-3.9583,1.3953,.2999;-3.3627,1.5717,1.058;-3.352,1.1891,-.4394;-1.2527,-1.0095,2.8241;-1.6175,-.1074,2.7141;-.2867,-.8818,2.7374;-2.1723,.6193,-1.7366;-2.0724,1.0812,-2.578;-1.2622,.4564,-1.4096;-.0561,2.344,.7212;.0228,1.4863,.2541;.7408,2.3778,1.2972;-1.0849,-2.2763,.36;-1.8972,-2.2305,-.1928;-1.3002,-1.8722,1.2294;-3.2995,-1.9294,-1.2674;-3.9063,-1.7304,-.5244;-2.9813,-1.0521,-1.5586;1.4256,-.459,2.1073;2.0701,-1.1702,1.9057;1.0805,-.232,1.2249;3.1569,-2.3162,.9219;2.4659,-2.907,.5511;3.2446,-1.6327,.2392;2.3074,2.2024,2.2178;2.8561,2.2682,1.4073;2.1411,1.2434,2.3174;1.3072,3.4001,-1.535;1.2476,2.5783,-2.0491;-.1345,-.9572,-.3189;.7551,3.2093,-.7505; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF12 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3139,-.3006,-1.6087;1.2458,.7467,-2.5726;1.2006,-1.545,-2.2835;2.6389,-.2491,-1.0329;.2959,-.1192,-.6129;-4.1033,-1.4066,1.7009;3.4311,1.4012,-.5266;-2.1164,1.6268,2.3597;-1.3553,1.9644,1.8276;1.1281,-3.7386,-.3943;1.2942,-3.2292,-1.202;-2.216,2.2377,3.1005;.3156,-3.3188,-.0409;-4.7367,-1.1445,1.0204;-4.5,-.2105,.8077;3.6143,2.3199,-.2706;2.9044,2.8205,-.7229;-3.9583,1.3953,.2999;-3.3627,1.5717,1.0579;-3.352,1.1891,-.4394;-1.2527,-1.0095,2.8241;-1.6175,-.1074,2.7141;-.2867,-.8818,2.7374;-2.1723,.6193,-1.7366;-2.0724,1.0812,-2.578;-1.2622,.4564,-1.4096;-.0561,2.344,.7212;.0228,1.4863,.2541;.7408,2.3778,1.2972;-1.0849,-2.2763,.36;-1.8972,-2.2305,-.1928;-1.3002,-1.8722,1.2294;-3.2995,-1.9294,-1.2674;-3.9063,-1.7304,-.5244;-2.9813,-1.0521,-1.5586;1.4256,-.459,2.1073;2.0701,-1.1702,1.9057;1.0805,-.232,1.2249;3.1569,-2.3162,.9219;2.4659,-2.907,.5511;3.2446,-1.6327,.2392;2.3074,2.2024,2.2178;2.8561,2.2682,1.4073;2.1411,1.2434,2.3174;1.3072,3.4001,-1.535;1.2476,2.5783,-2.0491;-.1345,-.9572,-.3189;.7551,3.2093,-.7505; Optimization 14H2OBF3OH CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 5 5 5 6 7 8 8 8 8 9 10 10 10 13 14 14 15 16 16 17 18 18 20 21 21 21 24 24 24 27 27 27 29 30 30 30 31 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 26 28 47 14 16 9 12 19 22 27 11 13 40 30 15 34 18 17 43 45 19 20 24 22 23 32 25 26 35 28 29 48 42 31 32 47 33 34 35 37 38 44 39 40 41 43 44 46 48 1.425 1.4202 1.4456 1.4355 1.8422 1.845 0.9869 0.9659 0.9711 0.9881 0.9653 1.803 1.839 1.7482 0.9693 0.9804 1.8371 1.7914 0.9867 1.8491 1.7691 0.9793 1.842 1.8832 0.9801 0.9781 1.8437 0.9793 0.9782 1.8136 0.965 0.9807 1.8654 0.9798 0.9838 1.8902 1.8255 0.9836 0.9826 1.7618 1.7922 0.9798 0.9776 0.9808 0.9744 1.8585 1.8606 0.9818 0.9701 0.9809 0.9784 0.9712 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 26 26 28 9 9 9 12 12 19 11 11 13 6 6 15 7 7 17 15 15 19 22 22 23 20 20 20 25 25 26 9 9 9 28 28 29 13 13 13 31 31 32 31 31 34 24 37 37 38 37 37 40 29 29 43 36 17 17 46 27 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 35 36 36 36 39 39 39 42 42 42 44 45 45 45 48 3 4 5 4 5 5 26 28 47 28 47 47 12 19 22 19 22 22 13 40 40 15 34 34 17 43 43 19 20 20 23 32 32 25 26 35 26 35 35 28 29 48 29 48 48 31 32 47 32 47 47 34 35 35 33 38 44 44 40 41 41 43 44 44 42 46 48 48 45 108.5918 106.6831 110.0286 107.0712 112.5638 111.6638 109.8334 122.7417 114.1253 78.8216 91.4466 122.2975 106.0479 98.8641 102.5366 120.135 118.4796 107.3308 102.5524 93.7957 102.9568 104.5628 102.0136 90.6878 103.0086 97.8149 97.8576 97.3272 102.4388 104.2276 103.7486 109.2503 90.581 122.1272 114.2369 86.1172 105.9137 123.8443 102.8132 99.8741 103.8216 155.6604 104.1205 89.7112 95.3085 123.1544 127.492 85.8574 107.2912 101.191 98.6978 93.6725 94.2863 104.1913 166.8177 102.4456 115.753 91.454 99.166 89.4819 102.8128 93.2631 89.9837 104.1806 162.1238 91.1381 94.1728 102.9937 162.9544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 8 10 14 16 8 18 8 5 5 27 30 21 14 36 10 16 5 8 10 14 16 8 18 8 5 5 27 30 21 14 36 10 16 5 9 13 15 17 19 20 22 26 28 29 31 32 34 37 40 43 47 9 13 15 17 19 20 22 26 28 29 31 32 34 37 40 43 47 27 30 18 45 18 24 21 24 27 42 33 30 33 39 39 42 30 27 30 18 45 18 24 21 24 27 42 33 30 33 39 39 42 30 10 1 1 1 1 9 1 6 6 4 2 7 9 1 1 5 8 10 1 1 1 1 9 1 6 6 4 2 7 9 1 1 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.3703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.2205 174.5798 167.1578 171.7846 178.4642 172.9462 169.668 183.2106 170.9993 173.084 166.7586 167.7327 159.9365 168.4865 170.8373 170.4932 174.8877 177.1558 177.2471 174.9787 173.7814 173.5814 177.3781 184.3615 177.7079 182.0839 183.4486 173.8726 177.1615 178.9967 182.1069 184.0848 178.261 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 2 3 3 3 4 4 4 1 1 1 28 28 28 47 47 47 1 1 1 26 26 26 47 47 47 1 1 1 26 26 26 28 28 28 9 9 12 12 22 22 9 9 12 12 19 19 12 12 12 19 19 19 22 22 22 11 11 11 40 40 40 11 11 13 13 6 6 34 34 6 6 15 15 7 7 17 17 7 7 43 43 15 15 15 19 19 19 22 22 22 23 23 23 20 25 26 9 9 28 28 48 48 9 28 29 13 13 32 32 47 47 31 34 38 38 44 44 37 38 29 43 17 46 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 36 36 42 42 45 45 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 39 39 39 39 18 18 18 18 33 33 33 33 42 42 42 42 45 45 45 45 24 24 24 24 24 24 30 30 30 30 30 30 35 35 35 42 42 42 42 42 42 48 48 48 33 33 33 33 33 33 35 35 39 39 39 39 44 44 44 44 48 48 26 28 47 26 28 47 26 28 47 20 25 35 20 25 35 20 25 35 9 29 48 9 29 48 9 29 48 13 31 32 13 31 32 13 31 32 15 20 15 20 15 20 23 32 23 32 23 32 28 29 48 28 29 48 28 29 48 31 32 47 31 32 47 37 41 37 41 19 20 19 20 31 35 31 35 29 44 29 44 46 48 46 48 25 26 35 25 26 35 13 31 47 13 31 47 33 33 33 43 44 43 44 43 44 45 45 45 34 35 34 35 34 35 24 24 40 41 40 41 42 42 36 36 27 27 39.8238 -49.4258 140.8314 -81.4379 -170.6875 19.5696 158.0908 68.8412 -100.9016 -167.9584 -26.8113 103.8289 -46.4803 94.6668 -134.693 76.8734 -141.9795 -11.3393 -177.9234 -70.9056 24.2538 74.8583 -178.1238 -82.9644 -10.3092 96.7086 -168.132 26.0904 -97.4994 153.7008 138.2658 14.6759 -94.1238 -145.009 91.4011 -17.3986 134.4021 31.0953 -110.1455 146.5477 29.2236 -74.0833 24.8149 -68.759 -90.295 176.1311 127.515 33.9412 163.6727 56.9364 -91.8774 -70.7106 -177.4469 33.7394 37.8744 -68.8619 142.3244 61.8405 -130.9173 -36.3093 156.7726 -35.9852 58.6228 102.6472 12.432 -0.2135 -90.4288 -14.6206 91.4588 -116.2447 -10.1653 -8.7398 -102.7069 95.7019 1.7349 -78.4721 10.8779 25.2578 114.6077 -17.6699 85.2794 -115.9672 -13.0179 140.6189 -88.6163 12.957 -119.7392 11.0256 112.5989 140.9399 -48.6877 54.6363 37.9384 -151.6892 -48.3652 -70.8789 162.5187 43.1078 169.9885 65.8547 67.1603 -36.9736 -23.1845 -127.3184 -144.5033 -30.6159 73.5392 152.6081 -103.0331 -16.8889 87.4699 -118.0428 -13.684 -26.0269 68.8611 -63.033 39.1301 -154.3737 -52.2106 126.5578 21.9855 12.9851 -80.3765 -51.4422 40.6939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00037 0.00050 0.00063 0.00075 0.00092 0.00121 0.00131 0.00149 0.00178 0.00189 0.00219 0.00268 0.00277 0.00293 0.00327 0.00352 0.00365 0.00379 0.00414 0.00463 0.00479 0.00514 0.00538 0.00545 0.00560 0.00597 0.00611 0.00633 0.00675 0.00693 0.00743 0.00753 0.00785 0.00808 0.00863 0.00868 0.00904 0.00941 0.00973 0.00986 0.01021 0.01040 0.01061 0.01081 0.01126 0.01159 0.01180 0.01225 0.01249 0.01274 0.01318 0.01328 0.01381 0.01404 0.01423 0.01447 0.01499 0.01544 0.01582 0.01607 0.01631 0.01649 0.01681 0.01707 0.01764 0.01790 0.01856 0.01929 0.01946 0.01993 0.02076 0.02192 0.02240 0.02464 0.02592 0.02736 0.02964 0.03301 0.03524 0.03709 0.03929 0.03966 0.04210 0.04280 0.05062 0.05220 0.05545 0.05873 0.06285 0.06397 0.06580 0.06919 0.07341 0.07414 0.08292 0.09740 0.10140 0.11798 0.13980 0.16649 0.18249 0.18905 0.19573 0.23622 0.25306 0.28892 0.35499 0.37944 0.38245 0.38877 0.40744 0.42079 0.42842 0.43445 0.44113 0.44473 0.44607 0.45154 0.45276 0.45978 0.46250 0.46453 0.46849 0.47195 0.47358 0.47612 0.47700 0.48469 0.48951 0.49557 0.49685 0.50376 0.50585 0.52448 0.52691 0.52736 0.56641 Angle between quadratic step and forces= 81.15 degrees. 1 2 3 0.00087273 0.00000393 0.00000000 0.00000331 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.69279 2.68374 2.73175 2.71275 3.48125 3.48662 1.86495 1.82519 1.83512 1.86724 1.82421 3.40720 3.47514 3.30361 1.83164 1.85274 3.47166 3.38527 1.86461 3.49438 3.34317 1.85070 3.48090 3.55879 1.85204 1.84841 3.48409 1.85060 1.84861 3.42726 1.82363 1.85327 3.52516 1.85161 1.85917 3.57190 3.44963 1.85868 1.85687 3.32936 3.38680 1.85148 1.84735 1.85345 1.84128 3.51214 3.51608 1.85534 1.83313 1.85364 1.84887 1.83527 1.84833 1.89529 1.86197 1.92036 1.86875 1.96461 1.94890 1.91695 2.14225 1.99186 1.37570 1.59605 2.13449 1.85088 1.72550 1.78960 2.09675 2.06786 1.87328 1.78988 1.63704 1.79694 1.82497 1.78047 1.58280 1.79784 1.70719 1.70794 1.69868 1.78789 1.81911 1.81075 1.90678 1.58094 2.13152 1.99381 1.50303 1.84854 2.16149 1.79443 1.74313 1.81203 2.71679 1.81724 1.56576 1.66345 2.14945 2.22515 1.49849 1.87258 1.76612 1.72260 1.63489 1.64561 1.81848 2.91152 1.78801 2.02027 1.59617 1.73077 1.56175 1.79442 1.62775 1.57051 1.81829 2.82959 1.59066 1.64363 1.79758 2.84409 3.00843 2.93600 3.04699 2.91745 2.99821 3.11479 3.01848 2.96127 3.19763 2.98450 3.02089 2.91049 2.92749 2.79142 2.94064 2.98167 2.97567 3.05237 3.09195 3.09355 3.05396 3.03306 3.02957 3.09583 3.21771 3.10159 3.17796 3.20178 3.03465 3.09205 3.12408 3.17836 3.21289 3.11124 0.69506 -0.86264 2.45797 -1.42136 -2.97906 0.34155 2.75921 1.20151 -1.76107 -2.93143 -0.46795 1.81216 -0.81123 1.65225 -2.35084 1.34169 -2.47801 -0.19791 -3.10535 -1.23754 0.42331 1.30652 -3.10885 -1.44800 -0.17993 1.68788 -2.93446 0.45536 -1.70169 2.68259 2.41319 0.25614 -1.64277 -2.53088 1.59525 -0.30366 2.34576 0.54271 -1.92240 2.55774 0.51005 -1.29300 0.43310 -1.20007 -1.57595 3.07407 2.22556 0.59239 2.85663 0.99373 -1.60356 -1.23413 -3.09703 0.58886 0.66103 -1.20187 2.48403 1.07932 -2.28494 -0.63372 2.73620 -0.62806 1.02316 1.79153 0.21698 -0.00373 -1.57828 -0.25518 1.59626 -2.02885 -0.17742 -0.15254 -1.79257 1.67031 0.03028 -1.36960 0.18985 0.44083 2.00028 -0.30840 1.48841 -2.02401 -0.22720 2.45426 -1.54665 0.22614 -2.08984 0.19243 1.96522 2.45987 -0.84976 0.95358 0.66215 -2.64748 -0.84413 -1.23707 2.83649 0.75237 2.96686 1.14938 1.17217 -0.64531 -0.40465 -2.22213 -2.52206 -0.53435 1.28350 2.66351 -1.79827 -0.29477 1.52664 -2.06023 -0.23883 -0.45426 1.20185 -1.10013 0.68295 -2.69433 -0.91125 2.20885 0.38372 0.22663 -1.40284 -0.89784 0.71024 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00007 0.00011 -0.00067 -0.00049 0.00008 0.00001 -0.00001 0.00001 -0.00000 -0.00030 0.00057 -0.00003 0.00003 0.00005 0.00002 -0.00026 0.00001 0.00079 0.00003 -0.00006 0.00085 0.00096 0.00003 -0.00000 0.00024 -0.00002 0.00001 -0.00122 -0.00001 0.00003 -0.00150 0.00003 0.00004 -0.00052 -0.00060 0.00001 0.00010 -0.00055 -0.00015 -0.00003 0.00006 0.00000 0.00004 -0.00008 -0.00024 0.00001 0.00001 -0.00005 -0.00003 -0.00000 0.00006 -0.00002 0.00010 -0.00005 0.00010 -0.00000 -0.00012 0.00009 0.00043 -0.00006 0.00042 0.00020 -0.00052 0.00001 0.00000 -0.00055 0.00008 0.00080 -0.00056 0.00000 -0.00048 -0.00043 -0.00002 -0.00075 -0.00133 0.00011 -0.00045 -0.00040 0.00044 0.00106 0.00004 0.00003 -0.00003 0.00026 0.00127 0.00050 -0.00296 0.00024 -0.00049 0.00111 0.00049 0.00056 -0.00063 0.00005 -0.00050 0.00007 0.00045 -0.00055 0.00010 0.00003 -0.00017 0.00028 0.00038 0.00018 -0.00005 0.00084 0.00006 0.00046 0.00019 0.00116 -0.00048 -0.00003 0.00038 0.00010 -0.00005 -0.00040 -0.00027 -0.00005 0.00007 0.00010 0.00003 0.00001 0.00027 -0.00007 0.00041 -0.00028 0.00003 -0.00053 -0.00024 0.00019 0.00058 0.00016 -0.00119 -0.00003 -0.00038 -0.00035 0.00002 0.00035 -0.00019 -0.00005 0.00022 0.00005 0.00043 0.00009 -0.00058 -0.00001 -0.00003 -0.00076 0.00075 0.00073 0.00047 -0.00053 0.00025 -0.00046 0.00063 -0.00010 0.00088 0.00069 -0.00004 0.00094 0.00064 -0.00008 0.00090 -0.00121 0.00124 0.00158 -0.00065 0.00180 0.00214 -0.00126 0.00119 0.00154 0.00024 0.00096 0.00096 -0.00010 0.00063 0.00062 -0.00073 -0.00001 -0.00001 -0.00074 -0.00120 -0.00125 -0.00068 -0.00114 -0.00119 -0.00017 -0.00063 -0.00067 0.00044 -0.00078 0.00049 -0.00073 0.00110 -0.00012 0.00026 -0.00004 0.00025 -0.00005 -0.00008 -0.00038 0.00088 0.00056 0.00047 0.00099 0.00067 0.00059 0.00035 0.00003 -0.00005 0.00078 0.00045 0.00093 0.00024 -0.00009 0.00039 -0.00075 -0.00031 -0.00061 -0.00017 -0.00128 -0.00091 -0.00019 0.00018 -0.00029 -0.00055 -0.00062 -0.00087 0.00014 0.00027 0.00012 0.00025 -0.00066 -0.00060 -0.00018 -0.00012 -0.00205 0.00023 0.00027 -0.00125 0.00103 0.00107 0.00089 0.00081 0.00066 0.00071 0.00064 0.00048 -0.01696 -0.01605 -0.01706 0.00012 0.00018 -0.00056 -0.00050 -0.00008 -0.00002 0.00041 -0.00012 -0.00011 -0.00238 -0.00236 -0.00160 -0.00158 -0.00206 -0.00204 0.01699 0.01743 0.00062 0.00047 0.00040 0.00024 0.00030 0.00006 -0.00003 -0.00045 0.00005 -0.00024 -0.00006 0.00000 -0.00007 0.00011 -0.00067 -0.00049 0.00008 0.00001 -0.00001 0.00001 -0.00000 -0.00030 0.00057 -0.00003 0.00003 0.00005 0.00002 -0.00026 0.00001 0.00080 0.00003 -0.00006 0.00085 0.00096 0.00003 -0.00000 0.00024 -0.00002 0.00001 -0.00122 -0.00001 0.00003 -0.00150 0.00003 0.00004 -0.00052 -0.00060 0.00001 0.00010 -0.00055 -0.00015 -0.00003 0.00006 0.00000 0.00004 -0.00008 -0.00024 0.00001 0.00001 -0.00005 -0.00003 -0.00000 0.00006 -0.00002 0.00010 -0.00005 0.00010 -0.00000 -0.00012 0.00009 0.00043 -0.00006 0.00042 0.00020 -0.00052 0.00001 0.00000 -0.00055 0.00008 0.00080 -0.00056 0.00000 -0.00048 -0.00043 -0.00002 -0.00075 -0.00133 0.00011 -0.00045 -0.00040 0.00044 0.00106 0.00004 0.00003 -0.00003 0.00026 0.00127 0.00050 -0.00296 0.00024 -0.00048 0.00110 0.00049 0.00056 -0.00063 0.00005 -0.00050 0.00007 0.00045 -0.00055 0.00010 0.00003 -0.00017 0.00028 0.00038 0.00017 -0.00004 0.00082 0.00006 0.00046 0.00019 0.00116 -0.00048 -0.00003 0.00038 0.00010 -0.00005 -0.00040 -0.00027 -0.00005 0.00007 0.00010 0.00003 0.00001 0.00027 -0.00007 0.00041 -0.00028 0.00004 -0.00053 -0.00024 0.00019 0.00057 0.00016 -0.00119 -0.00003 -0.00038 -0.00035 0.00002 0.00035 -0.00019 -0.00005 0.00022 0.00005 0.00043 0.00009 -0.00058 -0.00001 -0.00003 -0.00076 0.00075 0.00073 0.00047 -0.00053 0.00025 -0.00046 0.00063 -0.00010 0.00088 0.00069 -0.00004 0.00094 0.00064 -0.00008 0.00090 -0.00121 0.00124 0.00158 -0.00065 0.00180 0.00214 -0.00126 0.00119 0.00154 0.00024 0.00096 0.00096 -0.00010 0.00063 0.00062 -0.00073 -0.00001 -0.00001 -0.00074 -0.00120 -0.00125 -0.00068 -0.00114 -0.00118 -0.00017 -0.00063 -0.00067 0.00044 -0.00078 0.00048 -0.00073 0.00110 -0.00012 0.00026 -0.00004 0.00025 -0.00005 -0.00008 -0.00038 0.00088 0.00056 0.00047 0.00099 0.00067 0.00059 0.00035 0.00003 -0.00005 0.00078 0.00045 0.00093 0.00024 -0.00009 0.00039 -0.00075 -0.00031 -0.00061 -0.00017 -0.00128 -0.00091 -0.00019 0.00018 -0.00030 -0.00055 -0.00062 -0.00086 0.00014 0.00027 0.00012 0.00025 -0.00066 -0.00060 -0.00018 -0.00012 -0.00205 0.00023 0.00027 -0.00125 0.00103 0.00107 0.00089 0.00081 0.00065 0.00071 0.00064 0.00048 -0.01696 -0.01605 -0.01706 0.00012 0.00018 -0.00056 -0.00050 -0.00008 -0.00002 0.00041 -0.00012 -0.00011 -0.00238 -0.00236 -0.00161 -0.00158 -0.00206 -0.00204 0.01699 0.01743 0.00062 0.00047 0.00040 0.00024 0.00030 0.00006 -0.00003 -0.00045 0.00005 -0.00024 2.69273 2.68374 2.73168 2.71286 3.48058 3.48613 1.86503 1.82520 1.83511 1.86725 1.82420 3.40690 3.47571 3.30358 1.83167 1.85278 3.47168 3.38501 1.86461 3.49518 3.34319 1.85064 3.48175 3.55976 1.85207 1.84841 3.48432 1.85057 1.84863 3.42604 1.82361 1.85330 3.52366 1.85164 1.85921 3.57138 3.44903 1.85869 1.85697 3.32882 3.38664 1.85145 1.84741 1.85345 1.84133 3.51206 3.51585 1.85535 1.83314 1.85359 1.84885 1.83527 1.84838 1.89527 1.86207 1.92031 1.86884 1.96461 1.94878 1.91704 2.14268 1.99180 1.37611 1.59624 2.13397 1.85089 1.72550 1.78905 2.09683 2.06866 1.87271 1.78988 1.63657 1.79650 1.82494 1.77972 1.58147 1.79794 1.70674 1.70754 1.69912 1.78895 1.81915 1.81078 1.90675 1.58120 2.13279 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-3.09636 0.58945 0.66139 -1.20183 2.48398 1.08009 -2.28449 -0.63279 2.73644 -0.62815 1.02355 1.79078 0.21667 -0.00433 -1.57845 -0.25645 1.59535 -2.02905 -0.17724 -0.15284 -1.79312 1.66970 0.02942 -1.36945 0.19012 0.44095 2.00053 -0.30906 1.48781 -2.02419 -0.22732 2.45221 -1.54642 0.22641 -2.09109 0.19346 1.96629 2.46076 -0.84895 0.95424 0.66286 -2.64684 -0.84365 -1.25403 2.82043 0.73531 2.96698 1.14956 1.17161 -0.64581 -0.40473 -2.22215 -2.52164 -0.53446 1.28339 2.66113 -1.80063 -0.29637 1.52506 -2.06230 -0.24087 -0.43726 1.21928 -1.09951 0.68341 -2.69393 -0.91100 2.20915 0.38378 0.22660 -1.40329 -0.89779 0.71001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.004607 0.000876 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.728177e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2115.3231546396 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) -0.0611641558 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424963 0.000000 1.420175 2.310373 0.000000 1.445582 2.302810 2.304767 0.000000 1.435526 2.343593 2.375327 2.383817 0.000000 6.443857 7.177253 6.635254 7.366846 5.134642 0.000000 2.923960 3.064259 4.091719 1.899381 3.485504 8.343486 0.000000 5.588342 6.033746 6.528556 6.135198 4.207635 3.685567 6.257496 0.000000 4.905420 5.254557 5.979162 5.388455 3.608945 4.351052 5.363704 0.988102 0.000000 3.650925 4.987662 2.895848 3.855705 3.720214 6.098856 5.633750 6.848226 6.605192 0.000000 2.956789 4.205789 2.003665 3.273779 3.318927 6.393877 5.144282 6.920827 6.570537 0.969264 0.000000 6.409284 6.811049 7.414111 6.843825 5.064971 4.336079 6.763504 0.965328 1.560630 7.688417 7.792228 0.000000 3.544646 4.878877 2.993121 3.975502 3.250386 5.120313 5.676394 6.011363 5.847752 0.980426 1.521107 6.866717 0.000000 6.650893 7.230288 6.806481 7.708212 5.389456 0.965850 8.694093 4.042237 4.663787 6.567090 6.756948 4.703151 5.601778 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3.570225 4.462720 2.739720 3.415435 5.891064 4.505146 4.495605 2.757684 3.001326 5.400454 1.791406 3.879765 4.016235 6.603393 6.562376 4.662674 4.525767 4.217549 2.775663 3.244916 2.869486 3.736660 4.569419 3.260393 4.747213 3.923693 5.086458 0.000000 4.005061 4.940227 3.799639 5.020669 3.073047 3.021935 6.456902 4.630539 4.687565 3.386308 3.492899 5.559836 2.470583 3.273272 3.443223 7.147608 6.989224 4.199737 4.262552 3.724442 3.317759 3.610533 3.605407 3.252800 4.085033 3.017144 5.015127 4.207256 5.515048 0.983569 0.000000 4.166336 5.272190 4.324546 4.823722 3.002426 2.880397 6.015318 3.766452 3.883329 3.466507 3.805797 4.607604 2.513451 3.518914 3.630064 6.631395 6.596337 4.313458 4.017930 4.045534 1.813629 2.327960 2.069345 3.970568 4.880077 3.519635 4.425181 3.739115 4.715134 0.982615 1.583498 0.000000 4.904371 5.433678 4.629367 6.175928 4.078217 3.119366 7.546035 5.215560 5.340513 4.861991 4.774420 6.133260 4.062464 2.813533 2.949854 8.176189 7.832397 3.734208 4.203496 3.227027 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3.557852 4.412431 3.193391 5.989771 6.080462 5.762966 0.000000 3.698481 4.940506 4.294806 3.131564 3.255099 6.181400 3.792182 5.055326 4.643894 3.574017 3.807762 5.604649 3.388807 6.864208 6.729992 4.393340 4.850935 6.745578 6.144320 6.361238 3.451124 3.921980 2.515869 5.870845 6.506350 4.974036 4.274748 3.738489 3.837424 3.683294 4.611621 3.508433 6.283109 6.475893 6.126359 0.980804 0.000000 2.843965 3.924991 3.747930 2.743381 2.001408 5.336495 3.355681 3.868150 3.334729 3.862668 3.862464 4.525874 3.422846 5.891845 5.596033 3.894695 4.054429 5.375221 4.798212 4.943267 2.933499 3.084218 2.139896 4.480556 5.111415 3.591946 2.860249 2.239071 2.632784 3.100952 3.856171 2.890971 5.317563 5.493013 4.991824 0.974365 1.524231 0.000000 3.723355 5.024462 3.833566 2.891789 3.920141 7.358305 3.999139 6.739537 6.285201 2.805594 2.968892 7.372325 3.163070 7.980653 7.941898 4.808856 5.399589 8.049117 7.592053 7.517041 4.976880 5.557456 4.148677 6.639663 7.151009 5.714127 5.664006 4.972671 5.292639 4.279010 5.176189 4.489654 6.828400 7.233512 6.740047 2.802091 1.860631 2.957579 0.000000 3.575662 4.959404 3.389802 3.098900 3.719616 6.835827 4.544681 6.695052 6.321563 1.837121 2.133129 7.408585 2.268028 7.429972 7.473974 5.414293 5.883889 7.735897 7.368100 7.183849 4.753388 5.402860 4.056900 6.259526 6.803913 5.390309 5.827750 5.035701 5.609102 3.611479 4.477436 3.964174 6.123928 6.568622 6.128943 3.081714 2.237828 3.086954 0.981802 0.000000 2.986095 4.190793 3.247957 1.974682 3.422182 7.495304 3.134694 6.622745 6.051572 3.052096 2.903419 7.279047 3.391200 8.034264 7.894528 4.002496 4.568695 7.813749 7.388842 7.206814 5.224461 5.664953 4.390309 6.190152 6.600907 5.233904 5.190486 4.484238 4.844867 4.378716 5.194352 4.657550 6.721782 7.192215 6.506219 2.859412 2.090528 2.759901 0.970050 1.525567 0.000000 4.679062 5.117930 5.960662 4.084900 4.177186 7.374926 3.071853 4.463321 3.691088 6.596119 6.497975 4.608827 6.289105 7.890157 7.358719 2.813136 3.063698 6.602198 5.821750 6.333709 4.832985 4.581064 4.063393 6.181504 6.590838 5.380364 2.800997 3.096440 1.825467 5.917548 6.568084 5.531132 7.788148 7.848349 7.267966 2.805812 3.395331 2.901275 4.776890 5.376704 4.416032 0.000000 4.251261 4.554920 5.559088 3.512649 4.041743 7.875508 2.196021 5.103282 4.243156 6.504866 6.282490 5.347256 6.306064 8.333439 7.785548 1.842014 2.201225 6.958762 6.267367 6.566174 5.443525 5.231038 4.644154 6.155291 6.448372 5.308277 2.992802 3.157280 2.120932 6.105766 6.737358 5.869299 7.916108 8.090125 7.341407 3.158111 3.562145 3.071965 4.619870 5.260069 4.090594 0.980905 0.000000 4.299127 4.996021 5.461529 3.701318 3.721367 6.811469 3.126907 4.274945 3.603439 5.761928 5.753946 4.537192 5.450534 7.395191 6.964011 3.166521 3.509081 6.426270 5.655630 6.146331 4.104877 4.013634 3.253753 5.952345 6.461064 5.108098 2.930324 2.967060 2.070879 5.160123 5.888721 4.767928 7.246929 7.313767 6.821474 1.858545 2.449533 2.120255 3.956012 4.522317 3.716025 0.978382 1.545839 0.000000 3.701398 2.849661 5.002586 3.916930 3.776059 7.927748 3.085997 5.480349 4.522982 7.231463 6.637652 5.937321 6.954108 7.981986 7.228259 2.843990 1.883232 5.925548 5.645708 5.272257 6.708116 6.237891 6.255279 4.458713 4.229250 3.909343 2.839804 2.917726 3.063913 6.444713 6.616135 6.499016 7.049559 7.384003 6.181732 5.307825 5.771328 4.567301 6.491093 6.743455 5.677212 4.064294 3.512502 4.493129 0.000000 2.913065 1.904872 4.130221 3.310952 3.200727 7.653345 2.910494 5.626607 4.709623 6.531081 5.869077 6.215309 6.298967 7.687156 6.998041 2.971683 2.135982 5.832581 5.649888 5.067241 6.547554 6.173265 6.102147 3.953567 3.680106 3.348191 3.070666 2.827900 3.390390 5.900051 6.038177 6.086532 6.450242 6.888507 5.594971 5.150910 5.510673 4.317852 6.035571 6.191394 5.191968 4.412530 3.824918 4.652581 0.971185 0.000000 2.047632 3.144510 2.447017 2.950062 0.986889 4.475808 4.280103 4.216565 3.825405 3.055485 2.825413 5.121675 2.420158 4.796741 4.569851 4.979496 4.865160 4.531967 4.325766 3.869548 3.336305 3.481440 3.061024 2.940727 3.607492 2.111741 3.462099 2.514746 3.807941 1.761822 2.178086 2.143161 3.444082 3.855699 3.106462 2.927230 3.139187 2.094105 3.770912 3.364663 3.490864 4.730827 4.725124 4.119643 4.748016 4.171731 0.000000 3.656208 3.102414 5.015201 3.948267 3.362876 7.135860 3.237284 4.519197 3.556723 6.966993 6.476764 4.959989 6.581274 7.228545 6.460581 3.032486 2.184329 5.158577 4.786277 4.587630 5.882749 5.350994 5.476097 4.031167 3.982906 3.476011 1.890168 2.124650 2.210147 5.891548 6.077606 5.827998 6.566063 6.795625 5.724828 4.698157 5.288150 3.981220 6.252730 6.483064 5.533719 3.497708 3.155264 3.898437 0.978092 1.525460 4.282238 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4625,.8392,-1.3045;-1.7345,.0192,-2.4377;-1.2133,2.1634,-1.7532;-2.6759,.8784,-.5197;-.3647,.2955,-.5562;4.4859,.3599,1.1264;-3.6859,-.6952,-.1857;2.0749,-2.3917,1.5726;1.1949,-2.4862,1.1333;-.4534,3.8741,.4564;-.828,3.5775,-.3869;2.1624,-3.1518,2.1612;.3068,3.2669,.5771;4.953,.1492,.3077;4.5149,-.6703,-.024;-4.0014,-1.6064,-.0708;-3.4725,-2.107,-.7256;3.6105,-2.0285,-.7076;3.1079,-2.2632,.1004;2.9542,-1.5793,-1.277;1.8042,.1919,2.6513;1.9712,-.7134,2.3172;.8293,.2391,2.7174;1.7297,-.572,-2.2179;1.4235,-.8261,-3.097;.924,-.3395,-1.7093;-.2986,-2.4162,.2273;-.2796,-1.4784,-.0558;-.9958,-2.4435,.9209;1.5265,1.9559,.5264;2.2269,1.8991,-.1619;1.7842,1.3502,1.256;3.3764,1.6118,-1.5065;4.0351,1.1686,-.9324;2.8587,.8762,-1.8893;-1.0048,.2331,2.3382;-1.5246,1.0634,2.3867;-.84,.144,1.382;-2.504,2.5465,1.8362;-1.7743,3.0851,1.4603;-2.8176,2.0434,1.0684;-2.351,-2.2193,2.1233;-3.0132,-2.0268,1.4257;-1.9929,-1.3409,2.3627;-2.1487,-2.7487,-1.9013;-2.0088,-1.8575,-2.2611;.255,.9748,-.1979;-1.4632,-2.8157,-1.2069; 0.2546624 0.1827422 0.1628282 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= 6.89D-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= 606 605 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49776822261 -1471.49776822 1 1.466664372291e+03 -7.732363714017e+03 2.678926182126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.26D+01 1.18D+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= 3.21D+00 1.82D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.77D-02 1.64D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.61D-04 8.27D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.30D-07 4.19D-05. 93 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.72D-10 1.28D-06. 8 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 4.00D-13 3.73D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.38D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 824 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.383 -0.187 187.599 1.154 0.321 188.780 176.112 -0.042 175.255 1.586 0.572 177.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32889.500S Wed Nov 6 04:44:04 2024 -24.64518 -24.64306 -24.64285 -19.13113 -19.12846 -19.12307 -19.12186 -19.11957 -19.11837 -19.11778 -19.11759 -19.11745 -19.11717 -19.11379 -19.11319 -19.11307 -19.11197 -19.11176 -6.85463 -1.19708 -1.15393 -1.15307 -1.02847 -1.02230 -1.02015 -1.01690 -1.01316 -1.01169 -1.00983 -1.00716 -1.00323 -0.99981 -0.99766 -0.99525 -0.99363 -0.98972 -0.98623 -0.57697 -0.54240 -0.53963 -0.53785 -0.53653 -0.53079 -0.52863 -0.52697 -0.52610 -0.52492 -0.52330 -0.52240 -0.52032 -0.51893 -0.51404 -0.51302 -0.49682 -0.49438 -0.44435 -0.43269 -0.43003 -0.42645 -0.42061 -0.41846 -0.41432 -0.40893 -0.40607 -0.40407 -0.40261 -0.40103 -0.39586 -0.39296 -0.38851 -0.38441 -0.38026 -0.37558 -0.37394 -0.36850 -0.35389 -0.32963 -0.32770 -0.32481 -0.32281 -0.32222 -0.32001 -0.31928 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49.93764 49.94232 49.94916 49.96049 49.96584 49.97851 49.98969 50.01010 66.84993 66.87091 66.87960 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 1.316755 -0.490017 -0.489177 -0.537172 -1.263705 0.311393 0.315248 -0.748677 0.411919 -0.673546 0.296852 0.342787 0.384658 -0.720210 0.401444 -0.705201 0.366139 -0.744797 0.367374 0.373218 -0.749422 0.380433 0.360881 -0.713357 0.347294 0.377944 -0.838287 0.420605 0.423516 -0.910259 0.433113 0.414856 -0.766249 0.382332 0.377511 -0.800899 0.410359 0.413965 -0.716272 0.374337 0.320094 -0.806217 0.405550 0.377436 -0.689737 0.309466 0.580439 0.365284 -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 1.316755 -0.490017 -0.489177 -0.537172 -0.683265 0.006029 0.007963 -0.007373 -0.023814 -0.004205 -0.008108 0.011882 0.005833 -0.062289 -0.006405 0.023424 -0.021842 -0.023231 -0.014987 -1.00000 1.19125418e+00 -1.72543291e+00 7.20523317e-02 1.90383287e+02 -1.87403932e-01 1.87598503e+02 1.15424061e+00 3.21119531e-01 1.88780261e+02 -5.2203 -2.3784 -0.0011 -0.0006 -0.0003 7.8741 23.2453 32.3523 36.0988 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 23.0668 32.2972 36.0725 40.8392 43.4009 52.3498 56.3804 59.7443 60.7715 63.9552 69.9370 72.6734 76.1758 84.1033 90.8320 96.9034 105.2888 108.3255 122.7455 139.8400 142.6591 149.3329 151.3434 154.5729 162.7785 166.9825 169.0736 182.4169 189.3679 197.2077 201.7917 204.3634 206.4906 207.4704 216.5116 218.0546 220.5561 233.4728 238.4142 240.8072 242.4786 267.9612 279.4267 298.1814 306.4963 340.3028 348.9970 359.5739 387.6858 395.4308 408.5613 425.7568 427.3066 433.2140 461.3837 474.0287 486.7626 499.2382 503.8870 510.8700 513.6747 521.9508 525.8659 556.1299 565.4983 577.8896 590.8596 591.9496 605.6942 618.3271 635.0826 639.1026 660.3526 663.2260 685.1655 688.8199 696.1517 710.5204 722.1757 731.5131 741.4624 762.2651 772.7856 794.5098 798.2688 804.7681 816.4678 836.2551 838.7651 895.4273 901.1521 939.3233 968.9929 1052.1124 1252.2368 1607.7236 1617.4058 1623.6700 1631.7310 1647.6522 1650.1279 1651.3780 1652.4271 1653.3317 1657.6486 1658.5904 1660.1600 1664.2128 1699.9317 3307.8243 3316.8164 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Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3139,-.3006,-1.6087;1.2458,.7467,-2.5726;1.2006,-1.545,-2.2835;2.6389,-.2491,-1.0329;.2959,-.1192,-.6129;-4.1033,-1.4066,1.7009;3.4311,1.4012,-.5266;-2.1164,1.6268,2.3597;-1.3553,1.9644,1.8276;1.1281,-3.7386,-.3943;1.2942,-3.2292,-1.202;-2.216,2.2377,3.1005;.3156,-3.3188,-.0409;-4.7367,-1.1445,1.0204;-4.5,-.2105,.8077;3.6143,2.3199,-.2706;2.9044,2.8205,-.7229;-3.9583,1.3953,.2999;-3.3627,1.5717,1.0579;-3.352,1.1891,-.4394;-1.2527,-1.0095,2.8241;-1.6175,-.1074,2.7141;-.2867,-.8818,2.7374;-2.1723,.6193,-1.7366;-2.0724,1.0812,-2.578;-1.2622,.4564,-1.4096;-.0561,2.344,.7212;.0228,1.4863,.2541;.7408,2.3778,1.2972;-1.0849,-2.2763,.36;-1.8972,-2.2305,-.1928;-1.3002,-1.8722,1.2294;-3.2995,-1.9294,-1.2674;-3.9063,-1.7304,-.5244;-2.9813,-1.0521,-1.5586;1.4256,-.459,2.1073;2.0701,-1.1702,1.9057;1.0805,-.232,1.2249;3.1569,-2.3162,.9219;2.4659,-2.907,.5511;3.2446,-1.6327,.2392;2.3074,2.2024,2.2178;2.8561,2.2682,1.4073;2.1411,1.2434,2.3174;1.3072,3.4001,-1.535;1.2476,2.5783,-2.0491;-.1345,-.9572,-.3189;.7551,3.2093,-.7505; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2115.3231546396 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) -0.0611641558 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424963 0.000000 1.420175 2.310373 0.000000 1.445582 2.302810 2.304767 0.000000 1.435526 2.343593 2.375327 2.383817 0.000000 6.443857 7.177253 6.635254 7.366846 5.134642 0.000000 2.923960 3.064259 4.091719 1.899381 3.485504 8.343486 0.000000 5.588342 6.033746 6.528556 6.135198 4.207635 3.685567 6.257496 0.000000 4.905420 5.254557 5.979162 5.388455 3.608945 4.351052 5.363704 0.988102 0.000000 3.650925 4.987662 2.895848 3.855705 3.720214 6.098856 5.633750 6.848226 6.605192 0.000000 2.956789 4.205789 2.003665 3.273779 3.318927 6.393877 5.144282 6.920827 6.570537 0.969264 0.000000 6.409284 6.811049 7.414111 6.843825 5.064971 4.336079 6.763504 0.965328 1.560630 7.688417 7.792228 0.000000 3.544646 4.878877 2.993121 3.975502 3.250386 5.120313 5.676394 6.011363 5.847752 0.980426 1.521107 6.866717 0.000000 6.650893 7.230288 6.806481 7.708212 5.389456 0.965850 8.694093 4.042237 4.663787 6.567090 6.756948 4.703151 5.601778 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3.089598 6.243101 2.812755 3.138092 4.844964 5.255707 3.398295 4.000059 3.925540 3.905016 6.659485 6.673181 4.413036 3.772824 4.459955 0.000000 5.226575 6.072654 5.914786 5.672427 3.838032 2.982286 6.186009 1.838964 2.268696 5.512366 5.793052 2.450845 4.651933 3.697786 3.457426 6.493966 6.390111 3.683178 2.933947 3.825433 0.979294 0.000000 4.667804 5.761648 5.278407 4.813936 3.485074 3.989603 5.448667 3.127827 3.173405 4.468860 4.850632 3.685758 3.744495 4.777025 4.682566 5.875048 5.988654 4.960601 4.278120 4.876167 0.978243 1.539912 0.000000 3.607798 3.521177 4.044769 4.939300 2.810733 4.432797 5.785643 4.218747 3.896239 5.629011 5.207016 5.100823 4.957223 4.157939 3.546831 6.206900 5.625469 2.817745 3.183354 1.843700 4.929345 4.543661 5.081922 0.000000 3.783624 3.335034 4.206712 5.133518 3.303245 5.350039 5.882095 4.967953 4.550170 6.184007 5.639701 5.796837 5.612445 5.000105 4.361711 6.260720 5.588840 3.455169 3.889187 2.494567 5.850234 5.442998 5.941038 0.965021 0.000000 2.692385 2.779763 3.291636 3.982195 1.842201 4.606275 4.868218 4.038179 3.572458 4.933758 4.490134 4.941994 4.314493 4.532092 3.980456 5.343222 4.839567 3.327653 3.427074 2.417752 4.480233 4.177187 4.465419 0.980706 1.553073 0.000000 3.781434 3.885285 5.072716 4.130841 2.823392 5.604224 3.821824 2.728341 1.748194 6.296406 6.048357 3.215165 5.725987 5.845310 5.126547 3.802060 3.328224 4.037998 3.412267 3.680217 4.135178 3.524053 3.811014 3.673439 4.067606 3.091671 0.000000 2.886161 3.167473 4.125023 3.392889 1.845042 5.242846 3.497594 3.004889 2.145633 5.379751 5.096335 3.698445 4.823101 5.491954 4.862240 3.724063 3.322385 3.982480 3.480685 3.458137 3.802699 3.358885 3.445350 3.087607 3.546129 2.340942 0.979832 0.000000 3.993309 4.229753 5.331202 3.991574 3.175201 6.160402 3.393788 3.139494 2.201337 6.357791 6.163670 3.466114 5.867128 6.518164 5.865576 3.273864 2.993024 4.903273 4.188766 4.602162 4.216507 3.707469 3.708727 4.558816 4.961138 3.876967 0.983830 1.548659 0.000000 3.678797 4.813618 3.570225 4.462720 2.739720 3.415435 5.891064 4.505146 4.495605 2.757684 3.001326 5.400454 1.791406 3.879765 4.016235 6.603393 6.562376 4.662674 4.525767 4.217549 2.775663 3.244916 2.869486 3.736660 4.569419 3.260393 4.747213 3.923693 5.086458 0.000000 4.005061 4.940227 3.799639 5.020669 3.073047 3.021935 6.456902 4.630539 4.687565 3.386308 3.492899 5.559836 2.470583 3.273272 3.443223 7.147608 6.989224 4.199737 4.262552 3.724442 3.317759 3.610533 3.605407 3.252800 4.085033 3.017144 5.015127 4.207256 5.515048 0.983569 0.000000 4.166336 5.272190 4.324546 4.823722 3.002426 2.880397 6.015318 3.766452 3.883329 3.466507 3.805797 4.607604 2.513451 3.518914 3.630064 6.631395 6.596337 4.313458 4.017930 4.045534 1.813629 2.327960 2.069345 3.970568 4.880077 3.519635 4.425181 3.739115 4.715134 0.982615 1.583498 0.000000 4.904371 5.433678 4.629367 6.175928 4.078217 3.119366 7.546035 5.215560 5.340513 4.861991 4.774420 6.133260 4.062464 2.813533 2.949854 8.176189 7.832397 3.734208 4.203496 3.227027 4.666462 4.690570 5.119907 2.826054 3.505283 3.140469 5.721592 5.001992 6.438435 2.770044 1.792215 3.199171 0.000000 5.520039 6.072530 5.404595 6.729933 4.501378 2.257366 7.977776 4.774146 5.068673 5.421753 5.454407 5.634042 4.536706 1.849147 2.106357 8.545671 8.193667 3.232956 3.701811 2.972880 4.332893 4.284973 4.945892 3.161838 3.935146 3.543541 5.742547 5.137263 6.464634 3.006763 2.096883 3.144531 0.979760 0.000000 4.360770 4.704544 4.272836 5.701541 3.536216 3.465396 6.942847 4.824690 4.817683 5.045807 4.811078 5.754598 4.279152 3.121113 2.934922 7.518726 7.094891 3.224681 3.725110 2.532446 4.711458 4.583525 5.074069 1.865433 2.533039 2.291957 5.028772 4.330648 5.811581 2.962438 2.104657 3.357357 0.977574 1.544411 0.000000 3.721047 4.836034 4.528709 3.372928 2.965012 5.624278 3.797367 4.118215 3.699255 4.135502 4.317755 4.638892 3.745103 6.294864 6.071504 4.262255 4.577356 5.974263 5.305918 5.659274 2.826641 3.122870 1.872881 5.374324 6.046508 4.520027 3.460238 3.030883 3.028606 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4.279010 5.176189 4.489654 6.828400 7.233512 6.740047 2.802091 1.860631 2.957579 0.000000 3.575662 4.959404 3.389802 3.098900 3.719616 6.835827 4.544681 6.695052 6.321563 1.837121 2.133129 7.408585 2.268028 7.429972 7.473974 5.414293 5.883889 7.735897 7.368100 7.183849 4.753388 5.402860 4.056900 6.259526 6.803913 5.390309 5.827750 5.035701 5.609102 3.611479 4.477436 3.964174 6.123928 6.568622 6.128943 3.081714 2.237828 3.086954 0.981802 0.000000 2.986095 4.190793 3.247957 1.974682 3.422182 7.495304 3.134694 6.622745 6.051572 3.052096 2.903419 7.279047 3.391200 8.034264 7.894528 4.002496 4.568695 7.813749 7.388842 7.206814 5.224461 5.664953 4.390309 6.190152 6.600907 5.233904 5.190486 4.484238 4.844867 4.378716 5.194352 4.657550 6.721782 7.192215 6.506219 2.859412 2.090528 2.759901 0.970050 1.525567 0.000000 4.679062 5.117930 5.960662 4.084900 4.177186 7.374926 3.071853 4.463321 3.691088 6.596119 6.497975 4.608827 6.289105 7.890157 7.358719 2.813136 3.063698 6.602198 5.821750 6.333709 4.832985 4.581064 4.063393 6.181504 6.590838 5.380364 2.800997 3.096440 1.825467 5.917548 6.568084 5.531132 7.788148 7.848349 7.267966 2.805812 3.395331 2.901275 4.776890 5.376704 4.416032 0.000000 4.251261 4.554920 5.559088 3.512649 4.041743 7.875508 2.196021 5.103282 4.243156 6.504866 6.282490 5.347256 6.306064 8.333439 7.785548 1.842014 2.201225 6.958762 6.267367 6.566174 5.443525 5.231038 4.644154 6.155291 6.448372 5.308277 2.992802 3.157280 2.120932 6.105766 6.737358 5.869299 7.916108 8.090125 7.341407 3.158111 3.562145 3.071965 4.619870 5.260069 4.090594 0.980905 0.000000 4.299127 4.996021 5.461529 3.701318 3.721367 6.811469 3.126907 4.274945 3.603439 5.761928 5.753946 4.537192 5.450534 7.395191 6.964011 3.166521 3.509081 6.426270 5.655630 6.146331 4.104877 4.013634 3.253753 5.952345 6.461064 5.108098 2.930324 2.967060 2.070879 5.160123 5.888721 4.767928 7.246929 7.313767 6.821474 1.858545 2.449533 2.120255 3.956012 4.522317 3.716025 0.978382 1.545839 0.000000 3.701398 2.849661 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3.061024 2.940727 3.607492 2.111741 3.462099 2.514746 3.807941 1.761822 2.178086 2.143161 3.444082 3.855699 3.106462 2.927230 3.139187 2.094105 3.770912 3.364663 3.490864 4.730827 4.725124 4.119643 4.748016 4.171731 0.000000 3.656208 3.102414 5.015201 3.948267 3.362876 7.135860 3.237284 4.519197 3.556723 6.966993 6.476764 4.959989 6.581274 7.228545 6.460581 3.032486 2.184329 5.158577 4.786277 4.587630 5.882749 5.350994 5.476097 4.031167 3.982906 3.476011 1.890168 2.124650 2.210147 5.891548 6.077606 5.827998 6.566063 6.795625 5.724828 4.698157 5.288150 3.981220 6.252730 6.483064 5.533719 3.497708 3.155264 3.898437 0.978092 1.525460 4.282238 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4625,.8392,-1.3045;-1.7345,.0192,-2.4377;-1.2133,2.1634,-1.7532;-2.6759,.8784,-.5197;-.3647,.2955,-.5562;4.4859,.3599,1.1264;-3.6859,-.6952,-.1857;2.0749,-2.3917,1.5726;1.1949,-2.4862,1.1333;-.4534,3.8741,.4564;-.828,3.5775,-.3869;2.1624,-3.1518,2.1612;.3068,3.2669,.5771;4.953,.1492,.3077;4.5149,-.6703,-.024;-4.0014,-1.6064,-.0708;-3.4725,-2.107,-.7256;3.6105,-2.0285,-.7076;3.1079,-2.2632,.1004;2.9542,-1.5793,-1.277;1.8042,.1919,2.6513;1.9712,-.7134,2.3172;.8293,.2391,2.7174;1.7297,-.572,-2.2179;1.4235,-.8261,-3.097;.924,-.3395,-1.7093;-.2986,-2.4162,.2273;-.2796,-1.4784,-.0558;-.9958,-2.4435,.9209;1.5265,1.9559,.5264;2.2269,1.8991,-.1619;1.7842,1.3502,1.256;3.3764,1.6118,-1.5065;4.0351,1.1686,-.9324;2.8587,.8762,-1.8893;-1.0048,.2331,2.3382;-1.5246,1.0634,2.3867;-.84,.144,1.382;-2.504,2.5465,1.8362;-1.7743,3.0851,1.4603;-2.8176,2.0434,1.0684;-2.351,-2.2193,2.1233;-3.0132,-2.0268,1.4257;-1.9929,-1.3409,2.3627;-2.1487,-2.7487,-1.9013;-2.0088,-1.8575,-2.2611;.255,.9748,-.1979;-1.4632,-2.8157,-1.2069; 0.2546624 0.1827422 0.1628282 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= 6.89D-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= 606 605 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49776822269 -1471.49776822 1 1.466664338648e+03 -7.732363704595e+03 2.678926206348e+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. PT285.500S Wed Nov 6 04:44:41 2024 -24.64518 -24.64307 -24.64285 -19.13114 -19.12846 -19.12307 -19.12186 -19.11957 -19.11837 -19.11778 -19.11759 -19.11744 -19.11717 -19.11379 -19.11319 -19.11307 -19.11197 -19.11176 -6.85463 -1.19708 -1.15393 -1.15307 -1.02847 -1.02230 -1.02015 -1.01690 -1.01316 -1.01169 -1.00983 -1.00716 -1.00323 -0.99981 -0.99766 -0.99525 -0.99363 -0.98972 -0.98623 -0.57697 -0.54240 -0.53963 -0.53785 -0.53653 -0.53079 -0.52863 -0.52697 -0.52610 -0.52492 -0.52330 -0.52240 -0.52032 -0.51893 -0.51404 -0.51302 -0.49682 -0.49438 -0.44435 -0.43269 -0.43002 -0.42645 -0.42061 -0.41846 -0.41432 -0.40893 -0.40607 -0.40407 -0.40261 -0.40103 -0.39586 -0.39296 -0.38851 -0.38441 -0.38026 -0.37558 -0.37394 -0.36850 -0.35389 -0.32963 -0.32770 -0.32481 -0.32281 -0.32222 -0.32001 -0.31928 -0.31863 -0.31743 -0.31661 -0.31467 -0.31417 -0.31279 -0.31174 -0.31109 -0.00547 0.01905 0.02344 0.02547 0.04892 0.05225 0.06432 0.07027 0.07478 0.09051 0.09449 0.09854 0.10102 0.10876 0.11072 0.11794 0.11971 0.13183 0.13480 0.13752 0.14049 0.14662 0.14810 0.15131 0.15501 0.15563 0.16077 0.16678 0.16921 0.17184 0.17649 0.18209 0.18623 0.18803 0.19325 0.19664 0.20064 0.20143 0.20481 0.21113 0.21189 0.21601 0.21741 0.22230 0.22421 0.23161 0.23442 0.23770 0.24229 0.24352 0.24793 0.24931 0.25072 0.25456 0.25769 0.25859 0.26183 0.26451 0.26703 0.27223 0.27372 0.27758 0.27813 0.28220 0.28301 0.28451 0.28820 0.28993 0.29149 0.29491 0.29744 0.29996 0.30278 0.30384 0.31226 0.31672 0.32323 0.32910 0.33354 0.33717 0.34629 0.35206 0.36258 0.36849 0.37260 0.37747 0.39928 0.40995 0.41151 0.42646 0.43446 0.44732 0.45137 0.46458 0.46818 0.47889 0.48193 0.48719 0.49623 0.50664 0.51286 0.51373 0.52291 0.52619 0.52898 0.53292 0.53946 0.54154 0.54531 0.55240 0.55831 0.56109 0.56930 0.57350 0.57635 0.58544 0.59116 0.59853 0.60442 0.60839 0.61013 0.61760 0.62140 0.62737 0.62947 0.64042 0.64479 0.65217 0.66084 0.66370 0.66757 0.67235 0.67795 0.69293 0.69413 0.70859 0.73215 0.74159 0.75386 0.76396 0.78819 0.86268 0.94751 0.95551 0.96504 0.96708 0.96860 0.97868 0.98658 0.98692 0.99559 1.00428 1.01149 1.01483 1.01859 1.01997 1.03117 1.03310 1.03715 1.04229 1.04721 1.05317 1.05766 1.06134 1.07205 1.07591 1.07837 1.08429 1.08694 1.08930 1.09442 1.10078 1.10507 1.11188 1.11878 1.12167 1.12710 1.12903 1.13780 1.14638 1.15492 1.16517 1.17129 1.18765 1.20166 1.20513 1.21915 1.22593 1.23599 1.25954 1.27328 1.28474 1.29040 1.30082 1.30271 1.30949 1.31566 1.31861 1.32830 1.33553 1.34365 1.34640 1.34891 1.35872 1.36584 1.37085 1.37340 1.37927 1.38939 1.39063 1.39831 1.40128 1.40424 1.40675 1.41545 1.41902 1.42444 1.42682 1.43832 1.44260 1.45169 1.45349 1.46442 1.46602 1.47566 1.48356 1.48935 1.49391 1.50142 1.50366 1.51273 1.51648 1.52684 1.52828 1.53555 1.54350 1.54550 1.55529 1.56137 1.57785 1.58616 1.59173 1.59466 1.60853 1.61402 1.62235 1.62520 1.63634 1.63786 1.64974 1.66742 1.67305 1.68009 1.68909 1.69583 1.70680 1.71954 1.73090 1.73634 1.74104 1.74827 1.75895 1.76987 1.77899 1.78214 1.78957 1.80358 1.80701 1.81240 1.82518 1.85211 1.86458 1.88253 1.91437 2.03430 2.04649 2.07122 2.07913 2.10833 2.13937 2.17941 2.19371 2.19718 2.21283 2.23019 2.24778 2.25290 2.27298 2.28137 2.28903 2.30562 2.31343 2.32326 2.33930 2.34292 2.35487 2.37788 2.38030 2.38948 2.40190 2.41087 2.41779 2.43035 2.45332 2.45926 2.48425 2.49391 2.52225 2.56535 2.58591 2.59286 2.63613 2.64024 2.66214 2.67935 2.68412 2.69929 2.70292 2.71040 2.72138 2.72887 2.73431 2.74581 2.75009 2.75619 2.76514 2.77160 2.78584 2.79789 2.80712 2.81973 2.82415 2.85207 2.86056 2.88584 2.88658 2.90727 2.97993 3.05324 3.07614 3.09238 3.09383 3.09600 3.10060 3.10648 3.10866 3.11596 3.12099 3.13078 3.13257 3.13705 3.13851 3.14625 3.15098 3.15323 3.15512 3.15644 3.15925 3.16390 3.16993 3.17247 3.17658 3.17931 3.18829 3.19170 3.21141 3.22394 3.22838 3.24701 3.31677 3.32598 3.32934 3.33193 3.33691 3.34236 3.35554 3.36154 3.36598 3.36972 3.38188 3.38497 3.40070 3.40527 3.59346 3.67523 3.68835 3.70440 3.71322 3.73122 3.73957 3.74731 3.75056 3.75688 3.76103 3.77295 3.78047 3.79981 3.81236 3.82371 3.83088 3.83790 3.85105 3.85376 3.86677 3.89413 3.91244 3.91674 3.92083 3.92710 3.92869 3.93529 3.93807 3.94358 3.94893 3.95378 3.96162 3.96274 3.96700 3.97634 3.99564 4.00798 4.02479 4.10718 4.22031 4.22766 4.39033 4.65658 4.67174 5.02787 5.03188 5.03526 5.04789 5.04873 5.05608 5.06040 5.06219 5.06874 5.07257 5.08442 5.11666 5.15266 5.22619 5.25444 5.34538 5.35823 5.37443 5.38951 5.41893 5.42720 5.43066 5.44214 5.45310 5.47349 5.48571 5.50877 5.53717 5.55011 5.56334 5.64338 5.67251 5.68207 5.69153 5.69359 5.69791 5.70049 5.70644 5.72482 5.73903 5.74268 5.75663 5.78606 5.79424 5.84584 6.36567 6.38751 6.42115 6.43742 6.47473 6.50531 6.57659 6.64682 6.68714 14.59568 49.90061 49.90685 49.91031 49.91485 49.92404 49.92822 49.92973 49.93764 49.94232 49.94916 49.96049 49.96584 49.97851 49.98969 50.01010 66.84993 66.87091 66.87960 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 1.316755 -0.490018 -0.489178 -0.537172 -1.263703 0.311393 0.315247 -0.748676 0.411919 -0.673545 0.296851 0.342787 0.384657 -0.720210 0.401444 -0.705200 0.366139 -0.744795 0.367373 0.373217 -0.749420 0.380432 0.360880 -0.713358 0.347295 0.377945 -0.838288 0.420605 0.423516 -0.910259 0.433114 0.414857 -0.766247 0.382332 0.377511 -0.800900 0.410359 0.413965 -0.716272 0.374337 0.320094 -0.806217 0.405550 0.377436 -0.689737 0.309466 0.580439 0.365284 -1.00000 3.0279 -4.3856 0.1831 5.3325 -211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719 -31.4724 2.9740 28.4984 -15.6078 10.1455 -8.2719 -105.7478 -80.4384 -62.1561 54.1494 37.5868 21.9302 48.1520 -22.8610 19.6285 2.3860 -6514.9014 -3424.9051 -2081.4808 -184.1545 233.7142 -139.2083 -253.3562 -1.9797 -9.8711 -1593.7354 -1281.3419 -930.0327 -55.5583 183.2704 -123.9774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4977682 RMSD=5.989e-09 Dipole=-1.4162761,1.4258072,0.6021894 Quadrupole=-20.7451169,-3.9771259,24.7222427,-13.5656811,-3.3455103,2.4758126 PG=C01 [X(B1F3H29O15)] 0 1.3139166006 -0.3005699603 -1.6086859734 0 1.2458411002 0.7467259184 -2.5725615032 0 1.2006364169 -1.5450443705 -2.2834804628 0 2.638862399 -0.2491298457 -1.0328550339 0 0.2959216799 -0.1192427893 -0.6129244101 0 -4.1033411522 -1.4065950678 1.7008943922 0 3.4311141314 1.4012370692 -0.5266193219 0 -2.1163710926 1.6267759383 2.3596932211 0 -1.3552868852 1.9644265748 1.8276326507 0 1.1281086867 -3.7385876615 -0.394288788 0 1.2941527438 -3.2291920451 -1.2020123783 0 -2.2159690439 2.2376565147 3.100478687 0 0.3156018216 -3.3188391329 -0.040906635 0 -4.7366963344 -1.1444963824 1.0204298952 0 -4.4999555873 -0.210539563 0.8076658905 0 3.6142772072 2.3199007746 -0.2705951577 0 2.9044176399 2.8205247955 -0.7229233184 0 -3.9583414256 1.395289311 0.2999475063 0 -3.3626829951 1.5717480339 1.0579500407 0 -3.3519932126 1.1891394646 -0.4393715531 0 -1.2526501052 -1.0094987841 2.8240546694 0 -1.6174914944 -0.1073786833 2.7141157049 0 -0.2866584619 -0.8817621361 2.7374348205 0 -2.1722931694 0.6193108057 -1.7366119351 0 -2.0723748666 1.0811834218 -2.5780133273 0 -1.2621938939 0.4563626829 -1.4095779928 0 -0.0560531269 2.3440155787 0.7212477021 0 0.0228347205 1.4863197553 0.254122653 0 0.7408246961 2.3778040248 1.297238586 0 -1.0849110676 -2.2762658723 0.3600194984 0 -1.8971542298 -2.2305243622 -0.1927709833 0 -1.3001885026 -1.8721559495 1.2294349021 0 -3.2994675197 -1.9293983383 -1.2674228868 0 -3.9063231094 -1.7303635167 -0.5244278369 0 -2.9813135132 -1.0521075896 -1.5586088482 0 1.4256133441 -0.4589726756 2.1073097414 0 2.0701435736 -1.1702334533 1.9056518356 0 1.0804641731 -0.2319766879 1.2248513673 0 3.1568548779 -2.3162322364 0.9219380851 0 2.4659234228 -2.907017434 0.5510981685 0 3.2445735627 -1.6327453319 0.2391875843 0 2.307402018 2.2023856468 2.217777736 0 2.8560598271 2.2682096029 1.4073354511 0 2.1411387711 1.2433977004 2.3174266469 0 1.3071839109 3.4000884701 -1.5350285399 0 1.2475919965 2.5782518019 -2.0490651682 0 -0.1345322836 -0.9572135734 -0.3188755078 0 0.7551400761 3.2092902827 -0.7504856622 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3139,-.3006,-1.6087;1.2458,.7467,-2.5726;1.2006,-1.545,-2.2835;2.6389,-.2491,-1.0329;.2959,-.1192,-.6129;-4.1033,-1.4066,1.7009;3.4311,1.4012,-.5266;-2.1164,1.6268,2.3597;-1.3553,1.9644,1.8276;1.1281,-3.7386,-.3943;1.2942,-3.2292,-1.202;-2.216,2.2377,3.1005;.3156,-3.3188,-.0409;-4.7367,-1.1445,1.0204;-4.5,-.2105,.8077;3.6143,2.3199,-.2706;2.9044,2.8205,-.7229;-3.9583,1.3953,.2999;-3.3627,1.5717,1.0579;-3.352,1.1891,-.4394;-1.2527,-1.0095,2.8241;-1.6175,-.1074,2.7141;-.2867,-.8818,2.7374;-2.1723,.6193,-1.7366;-2.0724,1.0812,-2.578;-1.2622,.4564,-1.4096;-.0561,2.344,.7212;.0228,1.4863,.2541;.7408,2.3778,1.2972;-1.0849,-2.2763,.36;-1.8972,-2.2305,-.1928;-1.3002,-1.8722,1.2294;-3.2995,-1.9294,-1.2674;-3.9063,-1.7304,-.5244;-2.9813,-1.0521,-1.5586;1.4256,-.459,2.1073;2.0701,-1.1702,1.9057;1.0805,-.232,1.2249;3.1569,-2.3162,.9219;2.4659,-2.907,.5511;3.2446,-1.6327,.2392;2.3074,2.2024,2.2178;2.8561,2.2682,1.4073;2.1411,1.2434,2.3174;1.3072,3.4001,-1.535;1.2476,2.5783,-2.0491;-.1345,-.9572,-.3189;.7551,3.2093,-.7505; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2115.3231546396 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) -0.0611641558 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424963 0.000000 1.420175 2.310373 0.000000 1.445582 2.302810 2.304767 0.000000 1.435526 2.343593 2.375327 2.383817 0.000000 6.443857 7.177253 6.635254 7.366846 5.134642 0.000000 2.923960 3.064259 4.091719 1.899381 3.485504 8.343486 0.000000 5.588342 6.033746 6.528556 6.135198 4.207635 3.685567 6.257496 0.000000 4.905420 5.254557 5.979162 5.388455 3.608945 4.351052 5.363704 0.988102 0.000000 3.650925 4.987662 2.895848 3.855705 3.720214 6.098856 5.633750 6.848226 6.605192 0.000000 2.956789 4.205789 2.003665 3.273779 3.318927 6.393877 5.144282 6.920827 6.570537 0.969264 0.000000 6.409284 6.811049 7.414111 6.843825 5.064971 4.336079 6.763504 0.965328 1.560630 7.688417 7.792228 0.000000 3.544646 4.878877 2.993121 3.975502 3.250386 5.120313 5.676394 6.011363 5.847752 0.980426 1.521107 6.866717 0.000000 6.650893 7.230288 6.806481 7.708212 5.389456 0.965850 8.694093 4.042237 4.663787 6.567090 6.756948 4.703151 5.601778 0.000000 6.296664 6.734722 6.620637 7.372362 5.002684 1.544574 8.202439 3.386147 3.957240 6.750328 6.835405 4.057986 5.794065 0.986707 0.000000 3.734838 3.658335 4.981483 2.851735 4.132565 8.794042 0.971103 6.343435 5.406060 6.549933 6.086292 6.735182 6.536773 9.132774 8.567762 0.000000 3.613240 3.236152 4.939272 3.096669 3.931741 8.535345 1.526539 6.011313 5.038186 6.803325 6.278659 6.416892 6.697679 8.783353 8.145845 0.979350 0.000000 5.857945 5.979587 6.475702 6.928461 4.607157 3.135958 7.435543 2.772903 3.071422 7.260209 7.157542 3.404177 6.372266 2.752352 1.769127 7.650162 7.083433 0.000000 5.699746 5.924506 6.457820 6.611022 4.363102 3.135678 6.978224 1.803013 2.185463 7.104637 7.059927 2.435223 6.217323 3.044225 2.128986 7.141620 6.633815 0.980058 0.000000 5.035598 5.087859 5.621649 6.189604 3.879339 3.447187 6.786983 3.090801 3.118848 6.660018 6.456775 3.862704 5.825109 3.081279 2.198186 7.059464 6.471823 0.978135 1.545469 0.000000 5.170980 6.200827 5.691427 5.531526 3.873429 3.089598 6.243101 2.812755 3.138092 4.844964 5.255707 3.398295 4.000059 3.925540 3.905016 6.659485 6.673181 4.413036 3.772824 4.459955 0.000000 5.226575 6.072654 5.914786 5.672427 3.838032 2.982286 6.186009 1.838964 2.268696 5.512366 5.793052 2.450845 4.651933 3.697786 3.457426 6.493966 6.390111 3.683178 2.933947 3.825433 0.979294 0.000000 4.667804 5.761648 5.278407 4.813936 3.485074 3.989603 5.448667 3.127827 3.173405 4.468860 4.850632 3.685758 3.744495 4.777025 4.682566 5.875048 5.988654 4.960601 4.278120 4.876167 0.978243 1.539912 0.000000 3.607798 3.521177 4.044769 4.939300 2.810733 4.432797 5.785643 4.218747 3.896239 5.629011 5.207016 5.100823 4.957223 4.157939 3.546831 6.206900 5.625469 2.817745 3.183354 1.843700 4.929345 4.543661 5.081922 0.000000 3.783624 3.335034 4.206712 5.133518 3.303245 5.350039 5.882095 4.967953 4.550170 6.184007 5.639701 5.796837 5.612445 5.000105 4.361711 6.260720 5.588840 3.455169 3.889187 2.494567 5.850234 5.442998 5.941038 0.965021 0.000000 2.692385 2.779763 3.291636 3.982195 1.842201 4.606275 4.868218 4.038179 3.572458 4.933758 4.490134 4.941994 4.314493 4.532092 3.980456 5.343222 4.839567 3.327653 3.427074 2.417752 4.480233 4.177187 4.465419 0.980706 1.553073 0.000000 3.781434 3.885285 5.072716 4.130841 2.823392 5.604224 3.821824 2.728341 1.748194 6.296406 6.048357 3.215165 5.725987 5.845310 5.126547 3.802060 3.328224 4.037998 3.412267 3.680217 4.135178 3.524053 3.811014 3.673439 4.067606 3.091671 0.000000 2.886161 3.167473 4.125023 3.392889 1.845042 5.242846 3.497594 3.004889 2.145633 5.379751 5.096335 3.698445 4.823101 5.491954 4.862240 3.724063 3.322385 3.982480 3.480685 3.458137 3.802699 3.358885 3.445350 3.087607 3.546129 2.340942 0.979832 0.000000 3.993309 4.229753 5.331202 3.991574 3.175201 6.160402 3.393788 3.139494 2.201337 6.357791 6.163670 3.466114 5.867128 6.518164 5.865576 3.273864 2.993024 4.903273 4.188766 4.602162 4.216507 3.707469 3.708727 4.558816 4.961138 3.876967 0.983830 1.548659 0.000000 3.678797 4.813618 3.570225 4.462720 2.739720 3.415435 5.891064 4.505146 4.495605 2.757684 3.001326 5.400454 1.791406 3.879765 4.016235 6.603393 6.562376 4.662674 4.525767 4.217549 2.775663 3.244916 2.869486 3.736660 4.569419 3.260393 4.747213 3.923693 5.086458 0.000000 4.005061 4.940227 3.799639 5.020669 3.073047 3.021935 6.456902 4.630539 4.687565 3.386308 3.492899 5.559836 2.470583 3.273272 3.443223 7.147608 6.989224 4.199737 4.262552 3.724442 3.317759 3.610533 3.605407 3.252800 4.085033 3.017144 5.015127 4.207256 5.515048 0.983569 0.000000 4.166336 5.272190 4.324546 4.823722 3.002426 2.880397 6.015318 3.766452 3.883329 3.466507 3.805797 4.607604 2.513451 3.518914 3.630064 6.631395 6.596337 4.313458 4.017930 4.045534 1.813629 2.327960 2.069345 3.970568 4.880077 3.519635 4.425181 3.739115 4.715134 0.982615 1.583498 0.000000 4.904371 5.433678 4.629367 6.175928 4.078217 3.119366 7.546035 5.215560 5.340513 4.861991 4.774420 6.133260 4.062464 2.813533 2.949854 8.176189 7.832397 3.734208 4.203496 3.227027 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4625,.8392,-1.3045;-1.7345,.0192,-2.4377;-1.2133,2.1634,-1.7532;-2.6759,.8784,-.5197;-.3647,.2955,-.5562;4.4859,.3599,1.1264;-3.6859,-.6952,-.1857;2.0749,-2.3917,1.5726;1.1949,-2.4862,1.1333;-.4534,3.8741,.4564;-.828,3.5775,-.3869;2.1624,-3.1518,2.1612;.3068,3.2669,.5771;4.953,.1492,.3077;4.5149,-.6703,-.024;-4.0014,-1.6064,-.0708;-3.4725,-2.107,-.7256;3.6105,-2.0285,-.7076;3.1079,-2.2632,.1004;2.9542,-1.5793,-1.277;1.8042,.1919,2.6513;1.9712,-.7134,2.3172;.8293,.2391,2.7174;1.7297,-.572,-2.2179;1.4235,-.8261,-3.097;.924,-.3395,-1.7093;-.2986,-2.4162,.2273;-.2796,-1.4784,-.0558;-.9958,-2.4435,.9209;1.5265,1.9559,.5264;2.2269,1.8991,-.1619;1.7842,1.3502,1.256;3.3764,1.6118,-1.5065;4.0351,1.1686,-.9324;2.8587,.8762,-1.8893;-1.0048,.2331,2.3382;-1.5246,1.0634,2.3867;-.84,.144,1.382;-2.504,2.5465,1.8362;-1.7743,3.0851,1.4603;-2.8176,2.0434,1.0684;-2.351,-2.2193,2.1233;-3.0132,-2.0268,1.4257;-1.9929,-1.3409,2.3627;-2.1487,-2.7487,-1.9013;-2.0088,-1.8575,-2.2611;.255,.9748,-.1979;-1.4632,-2.8157,-1.2069; 0.2546624 0.1827422 0.1628282 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= 6.89D-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= 606 605 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49776822269 -1471.49776822 1 1.466664338648e+03 -7.732363704595e+03 2.678926206348e+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. PT32416.100S Wed Nov 6 06:01:58 2024 -24.64518 -24.64307 -24.64285 -19.13114 -19.12846 -19.12307 -19.12186 -19.11957 -19.11837 -19.11778 -19.11759 -19.11744 -19.11717 -19.11379 -19.11319 -19.11307 -19.11197 -19.11176 -6.85463 -1.19708 -1.15393 -1.15307 -1.02847 -1.02230 -1.02015 -1.01690 -1.01316 -1.01169 -1.00983 -1.00716 -1.00323 -0.99981 -0.99766 -0.99525 -0.99363 -0.98972 -0.98623 -0.57697 -0.54240 -0.53963 -0.53785 -0.53653 -0.53079 -0.52863 -0.52697 -0.52610 -0.52492 -0.52330 -0.52240 -0.52032 -0.51893 -0.51404 -0.51302 -0.49682 -0.49438 -0.44435 -0.43269 -0.43002 -0.42645 -0.42061 -0.41846 -0.41432 -0.40893 -0.40607 -0.40407 -0.40261 -0.40103 -0.39586 -0.39296 -0.38851 -0.38441 -0.38026 -0.37558 -0.37394 -0.36850 -0.35389 -0.32963 -0.32770 -0.32481 -0.32281 -0.32222 -0.32001 -0.31928 -0.31863 -0.31743 -0.31661 -0.31467 -0.31417 -0.31279 -0.31174 -0.31109 -0.00547 0.01905 0.02344 0.02547 0.04892 0.05225 0.06432 0.07027 0.07478 0.09051 0.09449 0.09854 0.10102 0.10876 0.11072 0.11794 0.11971 0.13183 0.13480 0.13752 0.14049 0.14662 0.14810 0.15131 0.15501 0.15563 0.16077 0.16678 0.16921 0.17184 0.17649 0.18209 0.18623 0.18803 0.19325 0.19664 0.20064 0.20143 0.20481 0.21113 0.21189 0.21601 0.21741 0.22230 0.22421 0.23161 0.23442 0.23770 0.24229 0.24352 0.24793 0.24931 0.25072 0.25456 0.25769 0.25859 0.26183 0.26451 0.26703 0.27223 0.27372 0.27758 0.27813 0.28220 0.28301 0.28451 0.28820 0.28993 0.29149 0.29491 0.29744 0.29996 0.30278 0.30384 0.31226 0.31672 0.32323 0.32910 0.33354 0.33717 0.34629 0.35206 0.36258 0.36849 0.37260 0.37747 0.39928 0.40995 0.41151 0.42646 0.43446 0.44732 0.45137 0.46458 0.46818 0.47889 0.48193 0.48719 0.49623 0.50664 0.51286 0.51373 0.52291 0.52619 0.52898 0.53292 0.53946 0.54154 0.54531 0.55240 0.55831 0.56109 0.56930 0.57350 0.57635 0.58544 0.59116 0.59853 0.60442 0.60839 0.61013 0.61760 0.62140 0.62737 0.62947 0.64042 0.64479 0.65217 0.66084 0.66370 0.66757 0.67235 0.67795 0.69293 0.69413 0.70859 0.73215 0.74159 0.75386 0.76396 0.78819 0.86268 0.94751 0.95551 0.96504 0.96708 0.96860 0.97868 0.98658 0.98692 0.99559 1.00428 1.01149 1.01483 1.01859 1.01997 1.03117 1.03310 1.03715 1.04229 1.04721 1.05317 1.05766 1.06134 1.07205 1.07591 1.07837 1.08429 1.08694 1.08930 1.09442 1.10078 1.10507 1.11188 1.11878 1.12167 1.12710 1.12903 1.13780 1.14638 1.15492 1.16517 1.17129 1.18765 1.20166 1.20513 1.21915 1.22593 1.23599 1.25954 1.27328 1.28474 1.29040 1.30082 1.30271 1.30949 1.31566 1.31861 1.32830 1.33553 1.34365 1.34640 1.34891 1.35872 1.36584 1.37085 1.37340 1.37927 1.38939 1.39063 1.39831 1.40128 1.40424 1.40675 1.41545 1.41902 1.42444 1.42682 1.43832 1.44260 1.45169 1.45349 1.46442 1.46602 1.47566 1.48356 1.48935 1.49391 1.50142 1.50366 1.51273 1.51648 1.52684 1.52828 1.53555 1.54350 1.54550 1.55529 1.56137 1.57785 1.58616 1.59173 1.59466 1.60853 1.61402 1.62235 1.62520 1.63634 1.63786 1.64974 1.66742 1.67305 1.68009 1.68909 1.69583 1.70680 1.71954 1.73090 1.73634 1.74104 1.74827 1.75895 1.76987 1.77899 1.78214 1.78957 1.80358 1.80701 1.81240 1.82518 1.85211 1.86458 1.88253 1.91437 2.03430 2.04649 2.07122 2.07913 2.10833 2.13937 2.17941 2.19371 2.19718 2.21283 2.23019 2.24778 2.25290 2.27298 2.28137 2.28903 2.30562 2.31343 2.32326 2.33930 2.34292 2.35487 2.37788 2.38030 2.38948 2.40190 2.41087 2.41779 2.43035 2.45332 2.45926 2.48425 2.49391 2.52225 2.56535 2.58591 2.59286 2.63613 2.64024 2.66214 2.67935 2.68412 2.69929 2.70292 2.71040 2.72138 2.72887 2.73431 2.74581 2.75009 2.75619 2.76514 2.77160 2.78584 2.79789 2.80712 2.81973 2.82415 2.85207 2.86056 2.88584 2.88658 2.90727 2.97993 3.05324 3.07614 3.09238 3.09383 3.09600 3.10060 3.10648 3.10866 3.11596 3.12099 3.13078 3.13257 3.13705 3.13851 3.14625 3.15098 3.15323 3.15512 3.15644 3.15925 3.16390 3.16993 3.17247 3.17658 3.17931 3.18829 3.19170 3.21141 3.22394 3.22838 3.24701 3.31677 3.32598 3.32934 3.33193 3.33691 3.34236 3.35554 3.36154 3.36598 3.36972 3.38188 3.38497 3.40070 3.40527 3.59346 3.67523 3.68835 3.70440 3.71322 3.73122 3.73957 3.74731 3.75056 3.75688 3.76103 3.77295 3.78047 3.79981 3.81236 3.82371 3.83088 3.83790 3.85105 3.85376 3.86677 3.89413 3.91244 3.91674 3.92083 3.92710 3.92869 3.93529 3.93807 3.94358 3.94893 3.95378 3.96162 3.96274 3.96700 3.97634 3.99564 4.00798 4.02479 4.10718 4.22031 4.22766 4.39033 4.65658 4.67174 5.02787 5.03188 5.03526 5.04789 5.04873 5.05608 5.06040 5.06219 5.06874 5.07257 5.08442 5.11666 5.15266 5.22619 5.25444 5.34538 5.35823 5.37443 5.38951 5.41893 5.42720 5.43066 5.44214 5.45310 5.47349 5.48571 5.50877 5.53717 5.55011 5.56334 5.64338 5.67251 5.68207 5.69153 5.69359 5.69791 5.70049 5.70644 5.72482 5.73903 5.74268 5.75663 5.78606 5.79424 5.84584 6.36567 6.38751 6.42115 6.43742 6.47473 6.50531 6.57659 6.64682 6.68714 14.59568 49.90061 49.90685 49.91031 49.91485 49.92404 49.92822 49.92973 49.93764 49.94232 49.94916 49.96049 49.96584 49.97851 49.98969 50.01010 66.84993 66.87091 66.87960 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 1.316755 -0.490018 -0.489178 -0.537172 -1.263703 0.311393 0.315247 -0.748676 0.411919 -0.673545 0.296851 0.342787 0.384657 -0.720210 0.401444 -0.705200 0.366139 -0.744795 0.367373 0.373217 -0.749420 0.380432 0.360880 -0.713358 0.347295 0.377945 -0.838288 0.420605 0.423516 -0.910259 0.433114 0.414857 -0.766247 0.382332 0.377511 -0.800900 0.410359 0.413965 -0.716272 0.374337 0.320094 -0.806217 0.405550 0.377436 -0.689737 0.309466 0.580439 0.365284 -1.00000 3.0279 -4.3856 0.1831 5.3325 -211.9564 -177.5099 -151.9856 -15.6078 10.1455 -8.2719 -31.4724 2.9740 28.4984 -15.6078 10.1455 -8.2719 -105.7478 -80.4384 -62.1561 54.1494 37.5868 21.9302 48.1520 -22.8610 19.6285 2.3860 -6514.9014 -3424.9051 -2081.4808 -184.1545 233.7142 -139.2083 -253.3562 -1.9797 -9.8711 -1593.7354 -1281.3419 -930.0327 -55.5583 183.2704 -123.9774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4977682 RMSD=5.989e-09 Dipole=-1.4162761,1.4258072,0.6021894 Quadrupole=-20.7451169,-3.9771259,24.7222427,-13.5656811,-3.3455103,2.4758126 PG=C01 [X(B1F3H29O15)] 0 1.3139166006 -0.3005699603 -1.6086859734 0 1.2458411002 0.7467259184 -2.5725615032 0 1.2006364169 -1.5450443705 -2.2834804628 0 2.638862399 -0.2491298457 -1.0328550339 0 0.2959216799 -0.1192427893 -0.6129244101 0 -4.1033411522 -1.4065950678 1.7008943922 0 3.4311141314 1.4012370692 -0.5266193219 0 -2.1163710926 1.6267759383 2.3596932211 0 -1.3552868852 1.9644265748 1.8276326507 0 1.1281086867 -3.7385876615 -0.394288788 0 1.2941527438 -3.2291920451 -1.2020123783 0 -2.2159690439 2.2376565147 3.100478687 0 0.3156018216 -3.3188391329 -0.040906635 0 -4.7366963344 -1.1444963824 1.0204298952 0 -4.4999555873 -0.210539563 0.8076658905 0 3.6142772072 2.3199007746 -0.2705951577 0 2.9044176399 2.8205247955 -0.7229233184 0 -3.9583414256 1.395289311 0.2999475063 0 -3.3626829951 1.5717480339 1.0579500407 0 -3.3519932126 1.1891394646 -0.4393715531 0 -1.2526501052 -1.0094987841 2.8240546694 0 -1.6174914944 -0.1073786833 2.7141157049 0 -0.2866584619 -0.8817621361 2.7374348205 0 -2.1722931694 0.6193108057 -1.7366119351 0 -2.0723748666 1.0811834218 -2.5780133273 0 -1.2621938939 0.4563626829 -1.4095779928 0 -0.0560531269 2.3440155787 0.7212477021 0 0.0228347205 1.4863197553 0.254122653 0 0.7408246961 2.3778040248 1.297238586 0 -1.0849110676 -2.2762658723 0.3600194984 0 -1.8971542298 -2.2305243622 -0.1927709833 0 -1.3001885026 -1.8721559495 1.2294349021 0 -3.2994675197 -1.9293983383 -1.2674228868 0 -3.9063231094 -1.7303635167 -0.5244278369 0 -2.9813135132 -1.0521075896 -1.5586088482 0 1.4256133441 -0.4589726756 2.1073097414 0 2.0701435736 -1.1702334533 1.9056518356 0 1.0804641731 -0.2319766879 1.2248513673 0 3.1568548779 -2.3162322364 0.9219380851 0 2.4659234228 -2.907017434 0.5510981685 0 3.2445735627 -1.6327453319 0.2391875843 0 2.307402018 2.2023856468 2.217777736 0 2.8560598271 2.2682096029 1.4073354511 0 2.1411387711 1.2433977004 2.3174266469 0 1.3071839109 3.4000884701 -1.5350285399 0 1.2475919965 2.5782518019 -2.0490651682 0 -0.1345322836 -0.9572135734 -0.3188755078 0 0.7551400761 3.2092902827 -0.7504856622 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3139,-.3006,-1.6087;1.2458,.7467,-2.5726;1.2006,-1.545,-2.2835;2.6389,-.2491,-1.0329;.2959,-.1192,-.6129;-4.1033,-1.4066,1.7009;3.4311,1.4012,-.5266;-2.1164,1.6268,2.3597;-1.3553,1.9644,1.8276;1.1281,-3.7386,-.3943;1.2942,-3.2292,-1.202;-2.216,2.2377,3.1005;.3156,-3.3188,-.0409;-4.7367,-1.1445,1.0204;-4.5,-.2105,.8077;3.6143,2.3199,-.2706;2.9044,2.8205,-.7229;-3.9583,1.3953,.2999;-3.3627,1.5717,1.0579;-3.352,1.1891,-.4394;-1.2527,-1.0095,2.8241;-1.6175,-.1074,2.7141;-.2867,-.8818,2.7374;-2.1723,.6193,-1.7366;-2.0724,1.0812,-2.578;-1.2622,.4564,-1.4096;-.0561,2.344,.7212;.0228,1.4863,.2541;.7408,2.3778,1.2972;-1.0849,-2.2763,.36;-1.8972,-2.2305,-.1928;-1.3002,-1.8722,1.2294;-3.2995,-1.9294,-1.2674;-3.9063,-1.7304,-.5244;-2.9813,-1.0521,-1.5586;1.4256,-.459,2.1073;2.0701,-1.1702,1.9057;1.0805,-.232,1.2249;3.1569,-2.3162,.9219;2.4659,-2.907,.5511;3.2446,-1.6327,.2392;2.3074,2.2024,2.2178;2.8561,2.2682,1.4073;2.1411,1.2434,2.3174;1.3072,3.4001,-1.535;1.2476,2.5783,-2.0491;-.1345,-.9572,-.3189;.7551,3.2093,-.7505; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2115.3231546396 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) -0.0611641558 PCM SMD-Coulomb. 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3.061024 2.940727 3.607492 2.111741 3.462099 2.514746 3.807941 1.761822 2.178086 2.143161 3.444082 3.855699 3.106462 2.927230 3.139187 2.094105 3.770912 3.364663 3.490864 4.730827 4.725124 4.119643 4.748016 4.171731 0.000000 3.656208 3.102414 5.015201 3.948267 3.362876 7.135860 3.237284 4.519197 3.556723 6.966993 6.476764 4.959989 6.581274 7.228545 6.460581 3.032486 2.184329 5.158577 4.786277 4.587630 5.882749 5.350994 5.476097 4.031167 3.982906 3.476011 1.890168 2.124650 2.210147 5.891548 6.077606 5.827998 6.566063 6.795625 5.724828 4.698157 5.288150 3.981220 6.252730 6.483064 5.533719 3.497708 3.155264 3.898437 0.978092 1.525460 4.282238 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4625,.8392,-1.3045;-1.7345,.0192,-2.4377;-1.2133,2.1634,-1.7532;-2.6759,.8784,-.5197;-.3647,.2955,-.5562;4.4859,.3599,1.1264;-3.6859,-.6952,-.1857;2.0749,-2.3917,1.5726;1.1949,-2.4862,1.1333;-.4534,3.8741,.4564;-.828,3.5775,-.3869;2.1624,-3.1518,2.1612;.3068,3.2669,.5771;4.953,.1492,.3077;4.5149,-.6703,-.024;-4.0014,-1.6064,-.0708;-3.4725,-2.107,-.7256;3.6105,-2.0285,-.7076;3.1079,-2.2632,.1004;2.9542,-1.5793,-1.277;1.8042,.1919,2.6513;1.9712,-.7134,2.3172;.8293,.2391,2.7174;1.7297,-.572,-2.2179;1.4235,-.8261,-3.097;.924,-.3395,-1.7093;-.2986,-2.4162,.2273;-.2796,-1.4784,-.0558;-.9958,-2.4435,.9209;1.5265,1.9559,.5264;2.2269,1.8991,-.1619;1.7842,1.3502,1.256;3.3764,1.6118,-1.5065;4.0351,1.1686,-.9324;2.8587,.8762,-1.8893;-1.0048,.2331,2.3382;-1.5246,1.0634,2.3867;-.84,.144,1.382;-2.504,2.5465,1.8362;-1.7743,3.0851,1.4603;-2.8176,2.0434,1.0684;-2.351,-2.2193,2.1233;-3.0132,-2.0268,1.4257;-1.9929,-1.3409,2.3627;-2.1487,-2.7487,-1.9013;-2.0088,-1.8575,-2.2611;.255,.9748,-.1979;-1.4632,-2.8157,-1.2069; 0.2546624 0.1827422 0.1628282 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= 1.83D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1096 1089 1090 1090 1096 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50881903017 -1471.55945121559 -0.050632185424 -1471.55967998333 -0.000228767741 -1471.55984010517 -0.000160121838 -1471.55985437102 -0.000014265850 -1471.55985548985 -0.000001118826 -1471.55985552619 -0.000000036342 -1471.55985554113 -0.000000014938 -1471.55985554112 0.000000000005 -1471.55985554 9 1.466488530524e+03 -7.733204290254e+03 2.679880512811e+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. PT7079S Wed Nov 6 06:16:46 2024 -24.64322 -24.64102 -24.64096 -19.13080 -19.12808 -19.12252 -19.12133 -19.11926 -19.11800 -19.11737 -19.11724 -19.11689 -19.11687 -19.11297 -19.11290 -19.11189 -19.11156 -19.11144 -6.84474 -1.19339 -1.15090 -1.15027 -1.02716 -1.02113 -1.01889 -1.01564 -1.01190 -1.01031 -1.00849 -1.00576 -1.00179 -0.99831 -0.99592 -0.99396 -0.99232 -0.98831 -0.98457 -0.57359 -0.54111 -0.53828 -0.53564 -0.53517 -0.52931 -0.52707 -0.52545 -0.52470 -0.52367 -0.52206 -0.52100 -0.51906 -0.51766 -0.51265 -0.51101 -0.49419 -0.49157 -0.44329 -0.43258 -0.42942 -0.42574 -0.42034 -0.41775 -0.41397 -0.40886 -0.40586 -0.40399 -0.40278 -0.40075 -0.39533 -0.39282 -0.38839 -0.38397 -0.37982 -0.37557 -0.37354 -0.36759 -0.35273 -0.32978 -0.32774 -0.32468 -0.32257 -0.32211 -0.31996 -0.31924 -0.31850 -0.31734 -0.31661 -0.31469 -0.31431 -0.31287 -0.31186 -0.31111 -0.00589 0.01857 0.02266 0.02479 0.04796 0.05115 0.06317 0.06950 0.07333 0.08902 0.09311 0.09721 0.09937 0.10729 0.10915 0.11653 0.11819 0.13021 0.13241 0.13598 0.13793 0.14432 0.14595 0.14932 0.15285 0.15370 0.15856 0.16276 0.16622 0.16813 0.17357 0.17965 0.18300 0.18364 0.19017 0.19380 0.19628 0.19777 0.19987 0.20697 0.20800 0.21267 0.21335 0.21714 0.21988 0.22814 0.22973 0.23253 0.23725 0.23897 0.24310 0.24410 0.24503 0.24644 0.25245 0.25401 0.25721 0.25817 0.26232 0.26310 0.26715 0.27029 0.27418 0.27621 0.27807 0.28131 0.28215 0.28355 0.28431 0.28673 0.29013 0.29167 0.29489 0.29865 0.30375 0.30617 0.31135 0.31522 0.31876 0.32398 0.33174 0.33473 0.34809 0.35467 0.36000 0.36527 0.37732 0.38848 0.39020 0.39818 0.41052 0.41464 0.42964 0.43322 0.43622 0.44111 0.45599 0.46055 0.46186 0.46552 0.47966 0.48449 0.48812 0.49286 0.49940 0.50679 0.50967 0.51484 0.51682 0.52096 0.52366 0.52732 0.53451 0.53795 0.54170 0.54437 0.55120 0.55279 0.55822 0.56170 0.56598 0.56761 0.57112 0.57549 0.57678 0.58360 0.58974 0.59403 0.60193 0.60412 0.60861 0.61191 0.61901 0.62118 0.62493 0.63136 0.63663 0.64265 0.65097 0.65236 0.65971 0.66535 0.67292 0.67682 0.68496 0.68957 0.69742 0.70389 0.71072 0.71905 0.72074 0.72274 0.72810 0.73159 0.73633 0.74219 0.75038 0.75533 0.76022 0.76340 0.76733 0.77665 0.77985 0.79045 0.79564 0.79769 0.80056 0.80776 0.81571 0.82875 0.83398 0.84138 0.84697 0.85126 0.85621 0.86567 0.87373 0.87785 0.88039 0.88877 0.88981 0.89445 0.89793 0.90027 0.90902 0.91376 0.91572 0.91954 0.92051 0.92625 0.92925 0.93368 0.94046 0.94640 0.94806 0.95435 0.96143 0.96609 0.96913 0.97392 0.98156 0.98228 0.98617 0.98895 0.99119 0.99906 1.00029 1.00722 1.00950 1.01550 1.01757 1.01886 1.02621 1.02769 1.02912 1.03341 1.03622 1.03819 1.04331 1.04577 1.05091 1.05196 1.06179 1.06337 1.06791 1.07123 1.07609 1.08264 1.08649 1.09184 1.09467 1.10219 1.10295 1.10817 1.11489 1.11891 1.12147 1.13466 1.13612 1.13974 1.13991 1.14752 1.15457 1.15626 1.16100 1.16578 1.17180 1.18037 1.18226 1.18616 1.19109 1.19416 1.20399 1.20675 1.21170 1.21655 1.21994 1.22473 1.22995 1.24112 1.24695 1.25053 1.25264 1.26022 1.26575 1.27279 1.27936 1.28251 1.28598 1.29196 1.29534 1.30095 1.30297 1.30781 1.31355 1.32115 1.32591 1.33600 1.33652 1.34484 1.34837 1.35642 1.36173 1.36930 1.37744 1.38609 1.38958 1.39484 1.39820 1.40899 1.41235 1.41663 1.42072 1.42437 1.43216 1.43894 1.44092 1.45016 1.45454 1.45804 1.46692 1.47395 1.47717 1.48132 1.48402 1.48799 1.49867 1.50575 1.51472 1.52010 1.53345 1.53426 1.54001 1.54303 1.54975 1.55708 1.56204 1.57111 1.57682 1.58393 1.59961 1.60459 1.60668 1.61400 1.62178 1.62365 1.63051 1.63936 1.64174 1.65676 1.66698 1.67489 1.68214 1.69367 1.70704 1.71567 1.72649 1.73316 1.73898 1.74882 1.75265 1.76396 1.76993 1.77238 1.78919 1.79952 1.80886 1.82513 1.83867 1.85130 1.87196 1.87428 1.88629 1.89740 1.90954 1.94249 1.94690 1.95835 1.97134 1.97901 1.99275 2.00419 2.01936 2.03158 2.04994 2.05848 2.06605 2.08211 2.08937 2.11283 2.11735 2.12623 2.13421 2.15488 2.17299 2.17394 2.17967 2.19504 2.20456 2.21804 2.22490 2.23159 2.23865 2.25184 2.25562 2.27026 2.28187 2.29702 2.30832 2.31664 2.32098 2.32669 2.34278 2.34819 2.35782 2.37183 2.38176 2.42383 2.42532 2.43489 2.49446 2.54646 2.55633 2.65514 2.69542 2.70895 2.72632 2.73084 2.73722 2.75153 2.76025 2.76512 2.77621 2.78162 2.79556 2.80201 2.80970 2.81018 2.82153 2.82590 2.84608 2.85213 2.87182 2.87606 2.88686 2.90039 2.91611 2.92019 2.94627 2.95449 2.97483 2.97889 3.00868 3.02490 3.04106 3.04978 3.12831 3.14125 3.15348 3.15557 3.16652 3.18264 3.19260 3.20290 3.20549 3.21940 3.23414 3.24151 3.24623 3.25467 3.25779 3.26371 3.27286 3.28173 3.29921 3.30785 3.30892 3.31789 3.32197 3.33575 3.34595 3.34989 3.35547 3.36255 3.37162 3.37668 3.38033 3.39066 3.39860 3.41624 3.42390 3.43015 3.43468 3.44075 3.44494 3.45492 3.45972 3.46055 3.46718 3.47122 3.48051 3.48224 3.48516 3.48729 3.49452 3.49679 3.50625 3.51580 3.51861 3.53105 3.53389 3.54424 3.54729 3.55848 3.56226 3.57168 3.57760 3.59344 3.59577 3.60179 3.60892 3.61258 3.61713 3.63189 3.63228 3.63982 3.64685 3.65441 3.70031 3.74029 3.76687 3.80530 3.82334 3.85469 3.87477 3.89471 3.91677 3.92386 3.93118 3.94222 3.94772 3.94983 3.96126 3.96629 3.98127 3.99531 3.99933 4.01801 4.04443 4.07420 4.07547 4.08968 4.10306 4.10744 4.12410 4.13646 4.13692 4.15337 4.15952 4.17334 4.17829 4.18314 4.19230 4.19711 4.20483 4.20867 4.21599 4.22482 4.23337 4.24077 4.24788 4.25572 4.26959 4.27376 4.28762 4.30959 4.31690 4.31898 4.33597 4.34607 4.35585 4.36521 4.37296 4.38555 4.39477 4.39896 4.41801 4.42201 4.43071 4.46410 4.47763 4.48322 4.51834 4.65913 4.66492 4.68000 4.68583 4.69915 4.71219 4.72084 4.72470 4.73209 4.73568 4.74635 4.75006 4.76788 4.77122 4.78782 4.78855 4.79168 4.79469 4.80728 4.81209 4.81975 4.82849 4.85340 4.86839 4.86969 4.87946 4.88524 4.89278 4.90153 4.90726 4.91395 4.92546 4.92922 4.93443 4.94123 4.94449 4.97190 4.97468 4.98381 4.98922 5.01855 5.02105 5.02360 5.03033 5.03246 5.03823 5.03889 5.04239 5.06001 5.06485 5.06964 5.07480 5.08966 5.10313 5.12815 5.14751 5.17505 5.17889 5.18878 5.19142 5.19652 5.20016 5.20718 5.21386 5.21516 5.22313 5.23579 5.24041 5.25217 5.25967 5.26290 5.26474 5.26955 5.27250 5.27714 5.27976 5.28758 5.29480 5.30145 5.30525 5.31153 5.31583 5.32282 5.32786 5.33327 5.33559 5.34387 5.35130 5.35381 5.35966 5.36082 5.37429 5.38754 5.38847 5.39287 5.40026 5.40774 5.41128 5.41882 5.42264 5.42443 5.43136 5.43683 5.44429 5.44789 5.45198 5.45684 5.46125 5.46496 5.47938 5.48066 5.48972 5.50907 5.52566 5.53472 5.56307 5.56351 5.57397 5.58026 5.58311 5.58499 5.59359 5.59967 5.60207 5.60660 5.60816 5.61034 5.61599 5.62027 5.62553 5.62910 5.63231 5.64211 5.64332 5.64837 5.65098 5.65804 5.66277 5.67193 5.67844 5.68003 5.69037 5.69581 5.71393 5.72057 5.73027 5.73962 5.75439 5.77049 5.77779 5.78653 5.80040 5.81554 5.82667 5.84459 5.85712 5.85934 5.89098 5.89289 5.91521 5.92239 5.92707 5.93397 5.94727 5.97023 5.97900 5.99672 6.02619 6.07315 6.19853 6.51484 6.53027 6.55642 6.59099 6.61686 6.64267 6.65660 6.65955 6.66051 6.67222 6.70259 6.73742 6.76162 6.78005 6.82987 6.86860 6.87216 6.92266 6.94960 6.96367 6.96745 6.97840 6.98345 6.98712 7.00466 7.00759 7.01178 7.01454 7.01804 7.02498 7.03427 7.04152 7.04385 7.04509 7.04642 7.05981 7.06943 7.08196 7.08875 7.09166 7.10098 7.10498 7.11330 7.11962 7.13313 7.13932 7.14169 7.15122 7.16804 7.18088 7.26772 7.33559 7.40167 7.40810 7.46356 7.47734 7.69801 8.07386 8.08887 14.36506 14.37115 14.37403 14.37613 14.37793 14.38021 14.38270 14.38412 14.38778 14.38857 14.38964 14.39141 14.39452 14.39675 14.39799 14.40104 14.40309 14.40592 14.40751 14.41044 14.41383 14.42646 14.43505 14.43835 14.44035 14.44670 14.44913 14.45024 14.45397 14.45911 14.46129 14.46559 14.47151 14.48019 14.48110 14.48732 14.49638 14.50777 14.51629 14.52189 14.53363 14.56221 14.62283 14.64512 14.67833 14.68919 14.69267 14.69427 14.69806 14.69931 14.70330 14.70831 14.71295 14.71345 14.72153 14.72857 14.73104 14.74610 14.75950 14.80690 14.99790 15.06053 15.07194 15.07947 15.08182 15.08623 15.08799 15.08829 15.09164 15.09325 15.09805 15.09927 15.10157 15.10473 15.10746 16.08058 19.36317 19.37146 19.38552 19.40353 19.40657 19.42123 19.42957 19.43773 19.48753 19.51054 19.54054 19.58334 19.62765 19.65685 19.67224 50.03076 50.04220 50.05110 50.05337 50.05423 50.06045 50.06258 50.06727 50.07911 50.08402 50.09164 50.10558 50.11750 50.13022 50.26557 67.02800 67.07706 67.09146 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 1.461618 -0.537402 -0.550250 -0.559351 -1.364913 0.291366 0.332245 -0.780341 0.496949 -0.745455 0.322676 0.303483 0.411170 -0.767648 0.472491 -0.734252 0.378398 -0.846055 0.422492 0.401618 -0.820501 0.411339 0.395621 -0.739227 0.310360 0.471025 -0.905054 0.504156 0.423231 -0.936368 0.455281 0.426283 -0.842957 0.416400 0.396466 -0.869680 0.389135 0.497431 -0.779077 0.408143 0.350111 -0.878521 0.425736 0.418383 -0.723661 0.336938 0.690240 0.359927 -1.00000 3.1761 -4.3292 0.3295 5.3794 -207.8535 -174.4270 -150.0801 -14.6466 9.4708 -7.7329 -30.4000 3.0266 27.3734 -14.6466 9.4708 -7.7329 -97.6636 -79.2645 -59.1992 52.2019 35.4153 21.7778 47.0771 -22.0448 20.4234 1.7055 -6384.3640 -3371.2496 -2060.8660 -170.7580 221.3311 -128.9611 -243.0571 -4.0441 -6.9813 -1564.6834 -1265.4342 -914.5443 -51.9407 175.7352 -120.0793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5598555 RMSD=6.502e-09 Dipole=-1.4591123,1.3829247,0.6616657 Quadrupole=-20.0410312,-3.5719431,23.6129744,-12.9005511,-2.9376309,2.2827484 PG=C01 [X(B1F3H29O15)] 0 1.3139166006 -0.3005699603 -1.6086859734 0 1.2458411002 0.7467259184 -2.5725615032 0 1.2006364169 -1.5450443705 -2.2834804628 0 2.638862399 -0.2491298457 -1.0328550339 0 0.2959216799 -0.1192427893 -0.6129244101 0 -4.1033411522 -1.4065950678 1.7008943922 0 3.4311141314 1.4012370692 -0.5266193219 0 -2.1163710926 1.6267759383 2.3596932211 0 -1.3552868852 1.9644265748 1.8276326507 0 1.1281086867 -3.7385876615 -0.394288788 0 1.2941527438 -3.2291920451 -1.2020123783 0 -2.2159690439 2.2376565147 3.100478687 0 0.3156018216 -3.3188391329 -0.040906635 0 -4.7366963344 -1.1444963824 1.0204298952 0 -4.4999555873 -0.210539563 0.8076658905 0 3.6142772072 2.3199007746 -0.2705951577 0 2.9044176399 2.8205247955 -0.7229233184 0 -3.9583414256 1.395289311 0.2999475063 0 -3.3626829951 1.5717480339 1.0579500407 0 -3.3519932126 1.1891394646 -0.4393715531 0 -1.2526501052 -1.0094987841 2.8240546694 0 -1.6174914944 -0.1073786833 2.7141157049 0 -0.2866584619 -0.8817621361 2.7374348205 0 -2.1722931694 0.6193108057 -1.7366119351 0 -2.0723748666 1.0811834218 -2.5780133273 0 -1.2621938939 0.4563626829 -1.4095779928 0 -0.0560531269 2.3440155787 0.7212477021 0 0.0228347205 1.4863197553 0.254122653 0 0.7408246961 2.3778040248 1.297238586 0 -1.0849110676 -2.2762658723 0.3600194984 0 -1.8971542298 -2.2305243622 -0.1927709833 0 -1.3001885026 -1.8721559495 1.2294349021 0 -3.2994675197 -1.9293983383 -1.2674228868 0 -3.9063231094 -1.7303635167 -0.5244278369 0 -2.9813135132 -1.0521075896 -1.5586088482 0 1.4256133441 -0.4589726756 2.1073097414 0 2.0701435736 -1.1702334533 1.9056518356 0 1.0804641731 -0.2319766879 1.2248513673 0 3.1568548779 -2.3162322364 0.9219380851 0 2.4659234228 -2.907017434 0.5510981685 0 3.2445735627 -1.6327453319 0.2391875843 0 2.307402018 2.2023856468 2.217777736 0 2.8560598271 2.2682096029 1.4073354511 0 2.1411387711 1.2433977004 2.3174266469 0 1.3071839109 3.4000884701 -1.5350285399 0 1.2475919965 2.5782518019 -2.0490651682 0 -0.1345322836 -0.9572135734 -0.3188755078 0 0.7551400761 3.2092902827 -0.7504856622