Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF90 gas EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 307.7972096 0 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1308,-1.7503,-1.3111;.386,-.7692,-2.2083;-1.3302,-2.2407,-1.7849;.8216,-2.8087,-1.2738;-.3155,-1.1795,.0142;.1759,3.8747,-3.9569;-1.4392,2.0848,1.3492;.0911,4.8922,-.8743;-.0851,4.6655,-1.8164;-2.8153,-.2947,.6447;-3.2661,-.1014,-.2233;-.5013,5.6163,-.665;-2.4846,.7548,1.3503;-.5416,3.9997,-3.3338;-.8623,3.1038,-3.1108;-2.0496,1.5747,1.9648;-1.4871,1.1151,2.6791;2.1081,.2203,3.1808;2.7974,.59,3.7356;2.2727,-.7677,3.1131;3.2875,-.1802,-1.1281;2.6999,-.3518,-1.8705;3.4274,-1.0515,-.7226;-3.6281,.1489,-1.8197;-3.4424,-.6998,-2.2322;-2.8926,.7267,-2.1014;2.3306,-2.3402,2.8628;2.6661,-2.5188,1.9674;1.392,-2.592,2.834;-.662,.2114,3.6334;-.7602,-.7208,3.3768;.3008,.3593,3.6232;-.447,-2.3967,2.4126;-1.1196,-3.0802,2.4412;-.4133,-2.0773,1.4815;3.0426,-2.7309,.1432;3.5798,-3.4922,-.0862;2.1933,-2.8439,-.3302;-1.2558,1.553,-2.2504;-1.036,1.8589,-1.342;-.6634,.8027,-2.4059;-.4499,2.5385,.1794;-.2311,3.4703,-.0874;.3916,2.0436,.3197;1.4971,.7995,.6082;1.8283,.6946,1.5247;.3319,-.4713,.2294;2.2316,.5663,-.0089;-1.962,-.7115,.3883; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372162/Gau-317030.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372162/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF90/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF90 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 24 24 26 27 27 28 29 30 30 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 41 38 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 25 26 39 28 29 36 33 31 32 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4264 1.3796 1.4243 1.4548 1.9003 1.6653 1.723 0.9833 1.7521 0.9584 1.0059 1.5978 0.9849 0.9587 1.6567 1.7188 0.9969 1.3071 0.9837 1.656 1.1131 0.9774 1.8166 1.0187 1.5519 0.9589 1.0039 1.8659 1.7453 1.5933 0.9622 0.9712 1.7102 0.9617 0.9768 1.8396 0.9728 0.9722 1.8746 1.8968 0.9719 0.9741 0.9593 0.9849 0.9596 0.979 0.9834 0.9686 1.7663 0.9936 0.9862 1.6892 0.98 1.7653 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 1 35 35 47 9 9 12 11 11 13 6 6 9 14 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 24 20 20 28 27 17 17 31 18 29 29 34 28 28 37 15 15 15 26 26 40 2 7 7 7 40 40 43 42 44 44 44 46 46 47 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 15 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 29 30 30 30 32 33 33 33 36 36 36 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 41 38 35 47 49 47 49 49 12 43 43 13 49 49 9 15 15 39 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 39 28 29 29 33 31 32 32 30 34 35 35 37 38 38 26 40 41 40 41 41 39 40 43 44 43 44 44 45 46 47 48 47 48 48 110.0875 106.575 110.4337 109.0372 109.9937 110.6502 115.7397 125.543 125.3477 113.4757 114.7466 103.0781 84.4911 112.3127 105.7906 102.8248 115.1124 115.388 104.3261 105.1628 115.1934 105.9242 103.9286 164.0885 105.8358 108.835 105.701 107.4907 122.0284 124.0181 104.3682 103.2843 92.8338 104.4806 101.8739 101.9625 103.761 101.6979 104.6536 163.5433 109.7768 103.0195 104.9532 156.3385 110.0268 115.5092 104.0467 161.5389 126.8549 102.1395 106.4504 115.7786 108.0214 106.1694 127.9232 97.0977 116.9201 105.2914 102.0781 104.6295 164.1256 108.4153 126.8113 106.3597 101.6883 102.2773 108.7141 162.2263 117.365 93.5323 123.6452 110.2912 107.9283 100.7717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 8 10 10 16 18 27 5 4 39 8 18 5 21 5 16 8 10 10 16 18 27 5 4 39 8 18 5 21 5 7 9 11 13 17 20 28 35 38 40 43 46 47 48 49 7 9 11 13 17 20 28 35 38 40 43 46 47 48 49 42 14 24 16 30 27 36 33 36 42 42 45 45 45 10 42 14 24 16 30 27 36 33 36 42 42 45 45 45 10 1 1 1 6 1 1 5 16 7 1 15 13 2 1 6 1 1 1 6 1 1 5 16 7 1 15 13 2 1 6 -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 -2 165.5083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.3704 165.9194 179.1859 172.1809 171.8686 170.3257 169.2877 176.4506 182.7093 167.3449 169.5272 179.746 167.0612 174.1284 178.3301 174.2407 184.1182 188.7733 184.6466 183.8561 179.7398 186.8434 189.275 171.8431 178.1115 189.6385 180.0568 175.4452 188.6136 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 47 47 49 49 1 1 1 35 35 35 49 49 49 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 7 7 13 13 13 13 13 17 17 17 6 9 14 14 14 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 22 22 22 23 23 23 11 25 24 24 24 20 20 29 29 20 28 27 27 17 31 15 15 15 26 26 26 41 41 41 15 26 40 7 40 43 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 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 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 14 14 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 26 26 26 27 27 27 27 27 27 29 29 30 30 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 44 44 44 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 41 36 36 10 10 10 10 10 10 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 30 30 30 30 42 42 42 42 42 42 15 15 39 39 39 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 26 26 39 39 39 36 36 36 36 29 29 33 33 32 32 42 42 42 42 42 42 42 42 42 41 41 41 44 44 44 45 45 45 41 41 41 38 38 38 35 47 49 35 47 49 35 47 49 39 28 37 11 13 11 13 11 13 29 34 29 34 29 34 44 46 48 44 46 48 44 46 48 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 31 32 31 32 40 43 44 40 43 44 39 39 26 40 41 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 44 46 47 44 46 47 39 39 15 40 41 37 38 37 38 33 33 34 35 18 18 7 43 44 7 43 44 7 43 44 2 2 2 45 45 45 46 47 48 63.9961 -177.8908 -57.6558 83.1275 -158.0708 -36.9679 -158.8123 -31.1864 99.8064 79.4804 -152.8937 -21.9009 -41.0543 86.5716 -142.4356 32.6239 59.7334 -171.9158 -23.4746 -143.2175 -151.1144 89.1428 106.6147 -13.1282 83.3452 -54.8615 -48.1875 173.6058 -159.7937 61.9995 102.0955 -136.9586 -23.1166 -119.4668 1.4791 115.3211 -30.0305 90.9154 -155.2426 131.7291 -114.3798 -109.4977 4.3934 -125.9616 -6.6294 97.8104 -13.4376 105.8946 -149.6655 -56.2862 -169.6447 56.7879 -56.5705 156.541 49.8307 46.5506 -60.1596 -108.7482 6.7837 2.3947 117.9265 16.2723 137.1018 -90.5702 125.6649 -113.5056 18.8224 111.0858 -10.7058 127.3279 11.6112 -98.7951 -105.2388 144.9628 122.9581 13.1597 28.2039 -81.5945 -165.3978 -43.6483 60.8395 -89.2324 170.4832 63.7408 147.7539 47.4694 -59.2729 43.2338 -57.0506 -163.7929 -51.5067 157.0883 44.553 -157.8257 50.7692 -61.766 28.8651 -78.9066 -164.3816 -52.3321 56.7104 146.5003 -95.0443 -106.3049 12.1505 37.9674 -76.9437 165.6932 44.1429 -90.8269 29.8724 139.3226 3.4926 -107.9124 6.8192 -129.0107 119.5843 -102.04 122.13 10.725 145.2102 -70.3452 39.2025 47.6883 -65.9411 -172.9562 -97.9214 17.1141 122.5414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 924 617 2121.0074567383 49 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= 598 RedAO= T EigKep= 7.17D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 31 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00147 0.00224 0.00277 0.00326 0.00436 0.00454 0.00482 0.00568 0.00603 0.00658 0.00732 0.00781 0.00812 0.00834 0.01016 0.01159 0.01169 0.01376 0.01489 0.01522 0.01592 0.01782 0.01882 0.02128 0.02227 0.02360 0.02451 0.02551 0.02706 0.02779 0.02915 0.03007 0.03100 0.03179 0.03294 0.03422 0.03541 0.03637 0.03812 0.03879 0.04084 0.04110 0.04311 0.04536 0.04599 0.04652 0.04773 0.05019 0.05063 0.05190 0.05300 0.05410 0.05579 0.05644 0.05812 0.05839 0.05919 0.06030 0.06148 0.06261 0.06356 0.06414 0.06492 0.06598 0.06800 0.06809 0.07032 0.07149 0.07219 0.07318 0.07402 0.07489 0.07648 0.07766 0.07985 0.08075 0.08303 0.08505 0.08625 0.08890 0.08995 0.09126 0.09366 0.09567 0.10028 0.10092 0.10697 0.10936 0.11459 0.11514 0.12023 0.12221 0.12962 0.13325 0.13759 0.14357 0.14625 0.15008 0.15548 0.16088 0.16376 0.17398 0.17661 0.19255 0.24322 0.27351 0.31604 0.35976 0.38119 0.39684 0.40974 0.42437 0.42797 0.43705 0.46489 0.46868 0.47270 0.47329 0.47506 0.48413 0.48752 0.49095 0.49671 0.50198 0.50305 0.51020 0.51166 0.51353 0.51855 0.52135 0.53127 0.53831 0.54733 0.55237 0.55527 0.55666 0.55697 0.55776 0.55900 0.59695 -1.83427061e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.73167 2.63620 2.69883 2.74423 3.51338 3.23573 3.23108 1.85622 3.32734 1.81631 1.90771 3.01349 1.86043 1.81654 3.22585 3.30843 1.87454 2.59593 1.86027 3.26617 2.04924 1.85426 3.41583 1.92541 2.96019 1.81756 1.89009 3.51983 3.39763 3.10460 1.83063 1.83846 3.26676 1.82846 1.84458 3.60238 1.84293 1.84235 3.54958 3.55926 1.84623 1.84575 1.81885 1.87151 1.81929 1.85195 1.85478 1.83788 3.44686 1.86907 1.86367 3.25611 1.84903 3.40965 1.86910 1.91000 1.86837 1.91528 1.90982 1.92085 1.93868 2.01474 2.20557 2.16410 1.97463 1.95791 1.82546 1.51332 1.98425 1.86270 1.83870 2.15513 2.05993 1.80575 1.80707 2.17371 1.86403 1.86398 2.83176 1.84245 1.88875 1.84725 1.88133 2.16639 2.22990 1.81529 1.74193 1.55454 1.82050 1.74299 1.85083 1.74178 1.80014 1.81011 2.78068 2.02107 1.83976 1.84089 2.76684 1.96910 2.06383 1.82419 2.83162 2.19357 1.75288 1.86883 2.05190 1.86677 1.85746 2.19953 1.71204 2.09518 1.84582 1.74231 1.82548 2.84902 1.91916 2.19984 1.86271 1.77117 1.75125 1.90857 2.77850 2.05035 1.65727 2.14247 1.96547 1.87707 1.72297 2.91025 2.91226 2.79362 3.13071 3.01459 2.95082 2.98574 2.93972 2.95336 3.19577 2.89240 2.93642 3.12881 2.85888 3.04467 3.12957 3.06158 3.18567 3.31271 3.20539 3.24451 3.15519 3.34212 3.25388 3.00839 3.12686 3.35281 3.12493 3.10366 3.30170 1.00281 3.07094 -1.10663 1.23559 -2.97935 -0.85508 -2.70046 -0.46271 1.81047 1.47985 -2.56559 -0.29240 -0.63796 1.59979 -2.41021 0.58561 1.10000 -2.91468 -0.38333 -2.50717 -2.59339 1.56594 1.86299 -0.26085 1.43616 -0.93593 -0.83868 3.07242 -2.81918 1.09191 1.75986 -2.38557 -0.40714 -2.11352 0.02423 2.00266 -0.48965 1.64811 -2.65665 1.87764 -2.27000 -2.13434 0.00121 -2.17289 -0.08121 1.69889 -0.08475 2.00692 -2.49616 -0.90932 -2.87042 1.04230 -0.91880 2.50560 0.67724 0.64969 -1.17868 -1.89420 0.20678 0.03985 2.14083 0.19481 2.32114 -1.64716 2.10610 -2.05075 0.26414 2.50642 0.14629 1.91772 -0.11152 -2.06802 -1.84623 2.45858 2.09738 0.11901 0.53062 -1.44775 -2.85515 -0.70258 1.04056 -1.50520 2.98532 1.15963 2.64420 0.85155 -0.97415 0.83635 -0.95631 -2.78200 -0.94731 2.69423 0.70795 -2.80006 0.84148 -1.14480 0.76659 -1.04329 -3.02050 -1.05337 0.83740 2.44834 -1.75949 -1.87010 0.20526 0.64751 -1.49937 2.98221 0.88805 -1.62971 0.57704 2.43483 0.06585 -1.88165 0.14646 -2.22252 2.11317 -1.71273 2.20147 0.25398 2.59513 -1.20692 0.70007 0.82917 -1.17193 -3.02497 -1.79917 0.27240 2.08216 0.00002 0.00003 -0.00001 -0.00004 0.00000 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0.00027 0.00006 0.00001 0.00000 0.00023 -0.00019 -0.00021 0.00000 0.00005 0.00017 0.00002 0.00027 -0.00013 -0.00007 -0.00012 -0.00007 -0.00004 0.00002 0.00001 0.00003 -0.00002 -0.00000 -0.00005 0.00006 0.00028 -0.00001 -0.00001 -0.00003 0.00014 0.00016 0.00013 -0.00006 -0.00029 -0.00009 0.00003 -0.00007 -0.00003 0.00034 -0.00006 0.00002 -0.00028 -0.00009 0.00003 -0.00025 0.00001 0.00027 0.00018 -0.00017 0.00004 0.00004 -0.00005 0.00004 0.00017 0.00005 -0.00022 -0.00006 0.00019 0.00005 -0.00015 0.00028 -0.00015 0.00001 -0.00018 0.00008 -0.00046 0.00005 0.00009 0.00005 0.00005 -0.00004 -0.00003 0.00034 0.00015 0.00002 0.00006 0.00011 0.00003 0.00013 0.00007 0.00018 -0.00013 0.00011 0.00007 0.00031 -0.00036 0.00002 0.00003 0.00014 0.00018 0.00005 0.00021 0.00014 0.00028 -0.00023 -0.00018 -0.00019 0.00014 0.00022 0.00017 -0.00009 0.00042 0.00014 -0.00011 0.00040 0.00011 -0.00011 0.00040 0.00012 0.00099 0.00013 -0.00029 -0.00028 -0.00006 -0.00018 0.00004 -0.00045 -0.00024 0.00012 -0.00029 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-0.00006 -0.00006 -0.00004 -0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00006 -0.00008 -0.00004 0.00012 0.00006 0.00000 -0.00005 0.00018 0.00013 0.00009 -0.00008 -0.00034 -0.00004 0.00005 -0.00002 -0.00001 0.00040 -0.00006 0.00003 -0.00017 -0.00011 0.00004 -0.00029 0.00003 0.00026 0.00022 -0.00017 0.00005 0.00001 0.00004 0.00006 0.00005 0.00002 -0.00025 0.00000 0.00015 0.00001 -0.00010 0.00021 -0.00007 0.00005 -0.00022 0.00021 -0.00036 0.00010 0.00020 -0.00021 -0.00002 -0.00001 -0.00007 0.00029 0.00021 0.00009 -0.00000 0.00008 0.00024 0.00005 -0.00025 0.00017 -0.00003 0.00005 -0.00020 0.00012 -0.00017 -0.00006 0.00027 0.00023 0.00015 0.00002 0.00025 0.00010 0.00032 -0.00016 -0.00013 -0.00018 0.00021 0.00023 0.00021 0.00006 0.00050 0.00021 0.00000 0.00045 0.00016 -0.00003 0.00042 0.00013 0.00115 0.00010 -0.00010 -0.00019 0.00006 -0.00022 0.00004 -0.00038 -0.00012 0.00009 -0.00042 -0.00034 -0.00084 -0.00031 -0.00081 -0.00015 -0.00019 -0.00032 0.00008 0.00004 -0.00008 0.00019 0.00015 0.00002 -0.00056 -0.00030 -0.00055 -0.00029 0.00033 0.00043 0.00019 0.00045 0.00055 0.00032 -0.00025 -0.00015 -0.00034 -0.00024 0.00035 0.00038 0.00034 0.00037 0.00048 0.00038 0.00031 0.00022 -0.00015 -0.00013 0.00006 -0.00017 -0.00015 0.00004 0.00114 0.00071 -0.00060 -0.00077 -0.00095 -0.00028 -0.00028 -0.00024 -0.00024 -0.00030 -0.00030 -0.00017 -0.00023 -0.00023 -0.00014 0.00004 0.00033 -0.00002 0.00015 0.00044 -0.00004 0.00014 0.00043 0.00043 0.00017 0.00027 0.00048 0.00022 0.00032 -0.00108 -0.00113 0.00093 0.00099 0.00104 0.00013 0.00003 0.00024 0.00014 0.00019 0.00004 0.00020 -0.00003 -0.00002 -0.00005 -0.00014 -0.00021 -0.00017 0.00015 0.00009 0.00013 0.00019 0.00013 0.00017 -0.00093 -0.00132 -0.00113 -0.00051 -0.00047 -0.00038 0.00062 0.00047 0.00019 2.73162 2.63619 2.69874 2.74431 3.51363 3.23537 3.23092 1.85616 3.32808 1.81630 1.90778 3.01318 1.86041 1.81653 3.22559 3.30835 1.87453 2.59663 1.86021 3.26621 2.04894 1.85425 3.41568 1.92541 2.96022 1.81755 1.89005 3.51969 3.39769 3.10472 1.83065 1.83847 3.26652 1.82844 1.84457 3.60249 1.84293 1.84233 3.54943 3.55928 1.84626 1.84577 1.81884 1.87151 1.81928 1.85198 1.85480 1.83786 3.44665 1.86908 1.86370 3.25563 1.84903 3.40979 1.86913 1.91003 1.86829 1.91533 1.90987 1.92083 1.93865 2.01450 2.20527 2.16418 1.97472 1.95756 1.82562 1.51337 1.98421 1.86272 1.83884 2.15506 2.05972 1.80569 1.80711 2.17394 1.86400 1.86420 2.83163 1.84239 1.88869 1.84721 1.88126 2.16642 2.22989 1.81530 1.74192 1.55461 1.82043 1.74295 1.85096 1.74184 1.80014 1.81006 2.78086 2.02120 1.83984 1.84080 2.76650 1.96906 2.06388 1.82417 2.83161 2.19397 1.75281 1.86885 2.05173 1.86666 1.85750 2.19924 1.71206 2.09544 1.84603 1.74213 1.82553 2.84903 1.91921 2.19990 1.86276 1.77119 1.75100 1.90857 2.77865 2.05036 1.65717 2.14268 1.96540 1.87712 1.72275 2.91046 2.91189 2.79372 3.13090 3.01438 2.95081 2.98573 2.93965 2.95365 3.19597 2.89249 2.93642 3.12889 2.85912 3.04471 3.12933 3.06176 3.18564 3.31276 3.20519 3.24463 3.15502 3.34206 3.25415 3.00861 3.12701 3.35284 3.12518 3.10376 3.30202 1.00265 3.07081 -1.10681 1.23580 -2.97912 -0.85487 -2.70041 -0.46221 1.81068 1.47986 -2.56514 -0.29224 -0.63799 1.60020 -2.41009 0.58677 1.10010 -2.91477 -0.38352 -2.50711 -2.59361 1.56598 1.86262 -0.26097 1.43626 -0.93634 -0.83901 3.07157 -2.81949 1.09110 1.75971 -2.38576 -0.40746 -2.11344 0.02427 2.00258 -0.48945 1.64826 -2.65662 1.87708 -2.27030 -2.13489 0.00092 -2.17256 -0.08079 1.69909 -0.08430 2.00747 -2.49584 -0.90958 -2.87057 1.04196 -0.91904 2.50595 0.67762 0.65002 -1.17831 -1.89373 0.20716 0.04016 2.14105 0.19466 2.32101 -1.64709 2.10593 -2.05090 0.26418 2.50756 0.14700 1.91711 -0.11228 -2.06897 -1.84651 2.45830 2.09714 0.11876 0.53032 -1.44805 -2.85533 -0.70281 1.04032 -1.50534 2.98536 1.15996 2.64418 0.85170 -0.97370 0.83631 -0.95617 -2.78157 -0.94688 2.69440 0.70823 -2.79958 0.84170 -1.14447 0.76551 -1.04442 -3.01957 -1.05239 0.83845 2.44846 -1.75946 -1.86987 0.20540 0.64769 -1.49933 2.98241 0.88802 -1.62973 0.57699 2.43469 0.06564 -1.88182 0.14661 -2.22244 2.11329 -1.71254 2.20160 0.25414 2.59420 -1.20823 0.69894 0.82866 -1.17240 -3.02535 -1.79855 0.27287 2.08235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001665 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.993660e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 24 24 26 27 27 28 29 30 30 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 41 38 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 25 26 39 28 29 36 33 31 32 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4455 1.395 1.4282 1.4522 1.8592 1.7123 1.7098 0.9823 1.7608 0.9611 1.0095 1.5947 0.9845 0.9613 1.707 1.7507 0.992 1.3737 0.9844 1.7284 1.0844 0.9812 1.8076 1.0189 1.5665 0.9618 1.0002 1.8626 1.7979 1.6429 0.9687 0.9729 1.7287 0.9676 0.9761 1.9063 0.9752 0.9749 1.8784 1.8835 0.977 0.9767 0.9625 0.9904 0.9627 0.98 0.9815 0.9726 1.824 0.9891 0.9862 1.7231 0.9785 1.8043 0.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 1 35 35 47 9 9 12 11 11 13 6 6 9 14 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 24 20 20 28 27 17 17 31 18 29 29 34 28 28 37 15 15 15 26 26 40 2 7 7 7 40 40 43 42 44 44 44 46 46 47 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 15 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 29 30 30 30 32 33 33 33 36 36 36 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 41 38 35 47 49 47 49 49 12 43 43 13 49 49 9 15 15 39 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 39 28 29 29 33 31 32 32 30 34 35 35 37 38 38 26 40 41 40 41 41 39 40 43 44 43 44 44 45 46 47 48 47 48 48 109.4351 107.0497 109.7376 109.4247 110.0568 111.0781 115.4363 126.37 123.9936 113.1381 112.1799 104.5914 86.7067 113.689 106.7248 105.3498 123.48 118.0252 103.4619 103.5372 124.5446 106.8013 106.798 162.2481 105.5645 108.2172 105.8394 107.792 124.1252 127.764 104.0084 99.8055 89.0688 104.307 99.8661 106.045 99.7966 103.1403 103.7117 159.3213 115.7988 105.4103 105.4751 158.5281 112.8209 118.2485 104.5181 162.2397 125.6824 100.4324 107.076 117.5651 106.9578 106.4247 126.0238 98.0925 120.0447 105.7575 99.8268 104.5922 163.2368 109.96 126.0413 106.7254 101.4804 100.3393 109.3529 159.1965 117.4764 94.9548 122.7543 112.613 107.5481 98.7189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 16 8 10 10 16 18 27 5 4 39 8 18 5 21 5 16 8 10 10 16 18 27 5 4 39 8 18 5 21 7 9 11 13 17 20 28 35 38 40 43 46 47 48 49 7 9 11 13 17 20 28 35 38 40 43 46 47 48 42 14 24 16 30 27 36 33 36 42 42 45 45 45 10 42 14 24 16 30 27 36 33 36 42 42 45 45 45 1 1 1 6 1 1 5 16 7 1 15 13 2 1 6 1 1 1 6 1 1 5 16 7 1 15 13 2 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 -2 166.7448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.86 160.0627 179.3764 172.7235 169.0698 171.0701 168.4337 169.2149 183.104 165.7223 168.2443 179.2678 163.802 174.4466 179.3114 175.4157 182.5254 189.8042 183.6555 185.8966 180.779 191.4893 186.4339 172.368 179.1558 192.1019 179.0453 177.8266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 47 47 49 49 1 1 1 35 35 35 49 49 49 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 7 7 13 13 13 13 13 17 17 17 6 9 14 14 14 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 22 22 22 23 23 23 11 25 24 24 24 20 20 29 29 20 28 27 27 17 31 15 15 15 26 26 26 41 41 41 15 26 40 7 40 43 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 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 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 14 14 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 26 26 26 27 27 27 27 27 27 29 29 30 30 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 44 44 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 41 36 36 10 10 10 10 10 10 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 30 30 30 30 42 42 42 42 42 42 15 15 39 39 39 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 26 26 39 39 39 36 36 36 36 29 29 33 33 32 32 42 42 42 42 42 42 42 42 42 41 41 41 44 44 44 45 45 41 41 41 38 38 38 35 47 49 35 47 49 35 47 49 39 28 37 11 13 11 13 11 13 29 34 29 34 29 34 44 46 48 44 46 48 44 46 48 6 15 6 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-55.8144 47.9191 -54.7925 -159.397 -54.2769 154.3679 40.5627 -160.4316 48.2133 -65.592 43.9225 -59.7759 -173.0621 -60.3538 47.9797 140.2793 -100.8114 -107.149 11.7603 37.0993 -85.9074 170.8682 50.8813 -93.3755 33.062 139.5056 3.7728 -107.8104 8.3915 -127.3413 121.0756 -98.1322 126.135 14.5518 148.6903 -69.1511 40.1109 47.508 -67.1467 -173.3182 -103.0846 15.6074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0593937770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.312474 2.335562 4.423934 0.000000 BF3H30O15 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 0 307.7972096 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0.2444123 0.1716643 0.1584867 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= 606 601 605 606 606 MxSgAt= 49 MxSgA2= 49. 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 603 603 603 604 MxSgAt= 49 MxSgA2= 49. 1 7.43865900e-01 5.47794690e-01 -1.14995632e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 -0.000319550 0.000103117 0.002442885 0.003226381 0.007908937 -0.002601265 -0.008931609 -0.000630846 -0.001868676 0.004903593 -0.005513329 0.001254920 -0.000889313 0.001435188 0.003759252 0.002081063 -0.000226778 -0.003428265 -0.000359939 -0.000516800 0.000597751 0.000933731 -0.000966358 0.001296160 -0.000515259 0.000816587 -0.001883556 -0.003037506 -0.001739509 -0.000397650 -0.000354868 -0.000168292 0.000736754 -0.001125474 0.003798245 0.000754160 0.000992708 0.000961420 0.000980812 -0.000671291 0.002837460 0.001864154 -0.000860251 -0.003788711 -0.000149545 -0.000668436 0.001579697 0.001676633 -0.001161875 0.001451870 -0.001263101 -0.002520026 0.001541794 -0.000146591 0.002224376 0.001365202 0.001966630 0.001130104 -0.000484673 0.000719168 0.000792315 0.002471101 0.001402855 -0.002935409 -0.001065444 -0.003872949 0.001057096 -0.003175882 0.001046588 -0.002198780 0.000733467 0.001261848 0.000493195 -0.003319051 -0.002191379 0.001914757 0.001625357 -0.001477692 0.000739338 0.000531049 0.001531538 0.001244311 -0.001372760 -0.002985447 -0.002845378 -0.001352476 -0.000202906 -0.001144462 0.001034755 0.001067828 0.000321916 -0.003760056 -0.000728948 0.003001521 0.000114148 0.000156596 0.002135373 0.002127619 0.004454111 -0.002090813 -0.002634425 0.000235358 -0.000576372 0.000931635 -0.004427477 0.001417110 0.003724416 0.003126963 0.001856561 -0.002673107 -0.000800000 -0.002086948 -0.001190903 -0.002163461 -0.002892427 0.002189366 -0.001012752 0.000969705 0.000232166 0.001145612 0.002751844 -0.004127731 -0.000620425 -0.000949548 0.001285903 -0.000266172 0.000511460 -0.001118886 0.000878847 0.001126772 -0.000379566 0.000246483 -0.001618752 0.000296217 -0.000090716 0.000941391 0.000329503 0.000609860 0.000001759 -0.000571168 -0.001364234 0.001298361 0.000468437 0.000169547 0.002687545 -0.001117903 -0.001440106 0.008931609 0.002125464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88205993324 -1471.88206166869 -0.000001735445 -1471.88206165109 0.000000017599 -1471.88206169967 -0.000000048587 -1471.88206170039 -0.000000000711 -1471.88206170026 0.000000000129 -1471.88206170 6 1.467282424666e+03 -7.726128011510e+03 2.667334029116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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) PT56626.800S Fri Jul 19 01:40:57 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 49 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 H 1.120852 -0.451319 -0.402098 -0.420725 -1.072995 0.266211 0.406558 -0.670235 0.416328 -0.758072 0.467261 0.266221 0.477043 -0.648647 0.382048 -0.617147 0.429237 -0.784247 0.318848 0.400338 -0.585827 0.271881 0.333562 -0.593754 0.264660 0.337683 -0.609371 0.354126 0.320714 -0.603979 0.314037 0.346821 -0.706538 0.300109 0.366915 -0.674971 0.303193 0.311878 -0.684935 0.378165 0.298408 -0.921966 0.530833 0.416682 -0.903483 0.426088 0.458767 0.454331 0.370511 -0.00000 -24.65650 -24.65046 -24.64159 -19.18106 -19.16415 -19.15620 -19.15497 -19.14510 -19.14153 -19.14046 -19.14022 -19.13931 -19.13814 -19.13743 -19.13456 -19.13296 -19.12947 -19.12273 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2.23182 2.24113 2.25116 2.25698 2.27328 2.29136 2.29989 2.30449 2.30978 2.32142 2.32440 2.34765 2.35214 2.36864 2.37653 2.38545 2.40920 2.42153 2.43924 2.44983 2.47661 2.48161 2.49379 2.50284 2.51394 2.53879 2.56343 2.59327 2.63117 2.64053 2.65184 2.67209 2.68261 2.68462 2.68671 2.70962 2.71395 2.72018 2.72354 2.75518 2.76259 2.76556 2.77746 2.79016 2.80564 2.81591 2.83505 2.84474 2.86094 2.90321 2.91762 2.97232 3.04525 3.05974 3.06882 3.07907 3.08303 3.08901 3.09425 3.09967 3.10540 3.11710 3.12152 3.12347 3.12893 3.13209 3.14032 3.14372 3.15058 3.15683 3.16343 3.16728 3.17071 3.17900 3.18473 3.18830 3.19279 3.20915 3.21772 3.23368 3.24109 3.27991 3.28531 3.28995 3.29194 3.29698 3.30183 3.30671 3.31030 3.32524 3.32862 3.33881 3.34583 3.35266 3.35836 3.36720 3.55839 3.56154 3.66748 3.67247 3.68660 3.69639 3.69974 3.71104 3.71601 3.72169 3.73145 3.73448 3.75746 3.75829 3.77965 3.78876 3.80879 3.81953 3.82735 3.84185 3.85304 3.85988 3.87233 3.87808 3.88268 3.88993 3.89628 3.89998 3.90795 3.91470 3.91767 3.92254 3.93032 3.93673 3.94824 3.95789 3.96821 3.97285 3.98076 3.99507 4.08717 4.22757 4.23181 4.38718 4.65421 4.66957 4.96092 4.96904 4.98518 4.99155 4.99871 5.01103 5.01396 5.02850 5.03802 5.04045 5.09275 5.12700 5.15553 5.19004 5.23614 5.34431 5.36444 5.36914 5.37414 5.39257 5.40456 5.41601 5.42549 5.43480 5.43989 5.45187 5.47520 5.49895 5.51546 5.63534 5.63728 5.64099 5.64353 5.65162 5.65579 5.66109 5.66404 5.66991 5.68951 5.71309 5.72109 5.72373 5.73167 5.75652 5.82081 6.35023 6.36434 6.41634 6.43150 6.46130 6.49455 6.57464 6.61829 6.70247 14.59271 49.85959 49.86789 49.87937 49.88813 49.89537 49.90886 49.90977 49.91928 49.92547 49.92664 49.93395 49.94789 49.95843 49.96212 49.99437 66.84766 66.86481 66.87570 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 49 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 H 1.165141 -0.467357 -0.431848 -0.417767 -1.055108 0.279577 0.410421 -0.678113 0.410940 -0.752512 0.440762 0.277163 0.476724 -0.671432 0.386024 -0.588098 0.424667 -0.768942 0.323465 0.388749 -0.581527 0.275314 0.323967 -0.578029 0.272465 0.322166 -0.611997 0.354632 0.315977 -0.625872 0.326746 0.355581 -0.706271 0.303900 0.360456 -0.658360 0.302460 0.293733 -0.700348 0.379400 0.304889 -0.888569 0.521047 0.402204 -0.873118 0.413686 0.441229 0.437633 0.364146 -0.00000 8.51507642e-01 8.43333252e-01 -1.26424822e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1643 2.1435 -3.2134 4.4277 -106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029 12.3231 -2.5368 -9.7862 -7.6645 6.7038 2.4029 -4.7450 36.9506 -8.8149 3.9314 -6.5263 -66.6304 44.6431 -17.3486 -61.9085 -20.7064 -4422.0631 -2464.8066 -2330.9178 -405.1983 202.7225 2.5877 -103.1172 133.4085 23.7512 -927.3032 -914.1763 -783.9145 122.9793 -82.5229 -1.0632 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1783,-1.7387,-1.2248;.4589,-.7674,-2.085;-1.4139,-2.0967,-1.7644;.6727,-2.8849,-1.1849;-.3585,-1.1756,.1016;.0209,4.0421,-4.1228;-1.4585,2.1049,1.3663;-.0236,4.9944,-.8687;-.1737,4.7837,-1.8186;-2.8852,-.2682,.62;-3.2952,-.1006,-.2676;-.5123,5.8013,-.6838;-2.5195,.8178,1.3776;-.555,4.0325,-3.3533;-.7612,3.0918,-3.1651;-2.0658,1.591,1.9877;-1.4857,1.1032,2.6687;2.1769,.2575,3.2878;2.8513,.5965,3.8839;2.3538,-.7171,3.1489;3.1199,-.2471,-1.1668;2.416,-.4411,-1.8034;3.3537,-1.1152,-.795;-3.4672,-.0092,-1.9849;-3.0735,-.8569,-2.2352;-2.7897,.6452,-2.2413;2.3405,-2.3094,2.7445;2.6734,-2.5238,1.8533;1.4005,-2.5678,2.7402;-.615,.176,3.583;-.6924,-.769,3.3476;.3469,.3399,3.6252;-.4574,-2.4173,2.4699;-1.0958,-3.1335,2.5468;-.4774,-2.1098,1.5287;3.0526,-2.8444,.0418;3.6061,-3.6031,-.1701;2.1947,-2.9931,-.4079;-1.1111,1.547,-2.2942;-.9502,1.8646,-1.3795;-.5162,.7845,-2.397;-.4599,2.5889,.2211;-.2785,3.527,-.0346;.3945,2.1205,.3731;1.4888,.8269,.6863;1.8566,.7556,1.5902;.298,-.4774,.3169;2.2012,.5633,.0528;-2.026,-.6947,.3987; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF90 gas EM64L-G16RevC.01 141 C1[X(BF3H30O15)] 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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1783,-1.7387,-1.2248;.4589,-.7674,-2.085;-1.4139,-2.0967,-1.7644;.6727,-2.8849,-1.1849;-.3585,-1.1756,.1016;.0209,4.0421,-4.1228;-1.4585,2.1049,1.3663;-.0236,4.9944,-.8687;-.1737,4.7837,-1.8186;-2.8852,-.2682,.62;-3.2952,-.1006,-.2676;-.5123,5.8013,-.6838;-2.5195,.8178,1.3776;-.555,4.0325,-3.3533;-.7612,3.0918,-3.1651;-2.0658,1.591,1.9877;-1.4857,1.1032,2.6687;2.1769,.2575,3.2878;2.8513,.5965,3.8839;2.3538,-.7171,3.1489;3.1199,-.2471,-1.1668;2.416,-.4411,-1.8034;3.3537,-1.1152,-.795;-3.4672,-.0092,-1.9849;-3.0735,-.8569,-2.2352;-2.7897,.6452,-2.2413;2.3405,-2.3094,2.7445;2.6734,-2.5238,1.8533;1.4005,-2.5678,2.7402;-.615,.176,3.583;-.6924,-.769,3.3476;.3469,.3399,3.6252;-.4574,-2.4173,2.4699;-1.0958,-3.1335,2.5468;-.4774,-2.1098,1.5287;3.0526,-2.8444,.0418;3.6061,-3.6031,-.1701;2.1947,-2.9931,-.4079;-1.1111,1.547,-2.2942;-.9502,1.8646,-1.3795;-.5162,.7845,-2.397;-.4599,2.5889,.2211;-.2785,3.527,-.0346;.3945,2.1205,.3731;1.4888,.8269,.6863;1.8566,.7556,1.5902;.298,-.4774,.3169;2.2012,.5633,.0528;-2.026,-.6947,.3987; Optimization 15-agua-BF3/ CONF90 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF90/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 24 24 26 27 27 28 29 30 30 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 41 38 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 25 26 39 28 29 36 33 31 32 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4455 1.395 1.4282 1.4522 1.8592 1.7123 1.7098 0.9823 1.7608 0.9611 1.0095 1.5947 0.9845 0.9613 1.707 1.7507 0.992 1.3737 0.9844 1.7284 1.0844 0.9812 1.8076 1.0189 1.5665 0.9618 1.0002 1.8626 1.7979 1.6429 0.9687 0.9729 1.7287 0.9676 0.9761 1.9063 0.9752 0.9749 1.8784 1.8835 0.977 0.9767 0.9625 0.9904 0.9627 0.98 0.9815 0.9726 1.824 0.9891 0.9862 1.7231 0.9785 1.8043 0.9891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 1 35 35 47 9 9 12 11 11 13 6 6 9 14 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 24 20 20 28 27 17 17 31 18 29 29 34 28 28 37 15 15 15 26 26 40 2 7 7 7 40 40 43 42 44 44 44 46 46 47 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 15 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 29 30 30 30 32 33 33 33 36 36 36 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 41 38 35 47 49 47 49 49 12 43 43 13 49 49 9 15 15 39 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 39 28 29 29 33 31 32 32 30 34 35 35 37 38 38 26 40 41 40 41 41 39 40 43 44 43 44 44 45 46 47 48 47 48 48 109.4351 107.0497 109.7376 109.4247 110.0568 111.0781 115.4363 126.37 123.9936 113.1381 112.1799 104.5914 86.7067 113.689 106.7248 105.3498 123.48 118.0252 103.4619 103.5372 124.5446 106.8013 106.798 162.2481 105.5645 108.2172 105.8394 107.792 124.1252 127.764 104.0084 99.8055 89.0688 104.307 99.8661 106.045 99.7966 103.1403 103.7117 159.3213 115.7988 105.4103 105.4751 158.5281 112.8209 118.2485 104.5181 162.2397 125.6824 100.4324 107.076 117.5651 106.9578 106.4247 126.0238 98.0925 120.0447 105.7575 99.8268 104.5922 163.2368 109.96 126.0413 106.7254 101.4804 100.3393 109.3529 159.1965 117.4764 94.9548 122.7543 112.613 107.5481 98.7189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 8 10 10 16 18 27 5 4 39 8 18 5 21 5 16 8 10 10 16 18 27 5 4 39 8 18 5 21 5 7 9 11 13 17 20 28 35 38 40 43 46 47 48 49 7 9 11 13 17 20 28 35 38 40 43 46 47 48 49 42 14 24 16 30 27 36 33 36 42 42 45 45 45 10 42 14 24 16 30 27 36 33 36 42 42 45 45 45 10 1 1 1 6 1 1 5 16 7 1 15 13 2 1 6 1 1 1 6 1 1 5 16 7 1 15 13 2 1 6 -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 -2 166.7448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.86 160.0627 179.3764 172.7235 169.0698 171.0701 168.4337 169.2149 183.104 165.7223 168.2443 179.2678 163.802 174.4466 179.3114 175.4157 182.5254 189.8042 183.6555 185.8966 180.779 191.4893 186.4339 172.368 179.1558 192.1019 179.0453 177.8266 189.1732 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 47 47 49 49 1 1 1 35 35 35 49 49 49 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 7 7 13 13 13 13 13 17 17 17 6 9 14 14 14 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 22 22 22 23 23 23 11 25 24 24 24 20 20 29 29 20 28 27 27 17 31 15 15 15 26 26 26 41 41 41 15 26 40 7 40 43 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 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 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 14 14 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 26 26 26 27 27 27 27 27 27 29 29 30 30 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 44 44 44 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 41 36 36 10 10 10 10 10 10 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 30 30 30 30 42 42 42 42 42 42 15 15 39 39 39 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 26 26 39 39 39 36 36 36 36 29 29 33 33 32 32 42 42 42 42 42 42 42 42 42 41 41 41 44 44 44 45 45 45 41 41 41 38 38 38 35 47 49 35 47 49 35 47 49 39 28 37 11 13 11 13 11 13 29 34 29 34 29 34 44 46 48 44 46 48 44 46 48 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 31 32 31 32 40 43 44 40 43 44 39 39 26 40 41 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 44 46 47 44 46 47 39 39 15 40 41 37 38 37 38 33 33 34 35 18 18 7 43 44 7 43 44 7 43 44 2 2 2 45 45 45 46 47 48 57.457 175.9521 -63.4049 70.794 -170.7042 -48.9926 -154.7251 -26.5115 103.7325 84.7892 -146.9972 -16.7532 -36.5526 91.6609 -138.0951 33.5531 63.0256 -166.9987 -21.9629 -143.6504 -148.5905 89.722 106.7417 -14.9458 82.2861 -53.6247 -48.0526 176.0366 -161.5273 62.5619 100.8326 -136.683 -23.3276 -121.096 1.3885 114.7439 -28.0547 94.4298 -152.2148 107.5808 -130.0615 -122.2886 0.0692 -124.4972 -4.6532 97.3395 -4.8559 114.9881 -143.0192 -52.1003 -164.4632 59.7195 -52.6433 143.5604 38.8028 37.2244 -67.5332 -108.5299 11.8475 2.2831 122.6605 11.1618 132.9917 -94.3751 120.6709 -117.4992 15.134 143.6074 8.3819 109.877 -6.3895 -118.4887 -105.7814 140.8661 120.171 6.8185 30.4026 -82.95 -163.5883 -40.255 59.6195 -86.2419 171.0465 66.442 151.5017 48.7901 -55.8144 47.9191 -54.7925 -159.397 -54.2769 154.3679 40.5627 -160.4316 48.2133 -65.592 43.9225 -59.7759 -173.0621 -60.3538 47.9797 140.2793 -100.8114 -107.149 11.7603 37.0993 -85.9074 170.8682 50.8813 -93.3755 33.062 139.5056 3.7728 -107.8104 8.3915 -127.3413 121.0756 -98.1322 126.135 14.5518 148.6903 -69.1511 40.1109 47.508 -67.1467 -173.3182 -103.0846 15.6074 119.2989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00036 0.00049 0.00062 0.00073 0.00075 0.00078 0.00154 0.00187 0.00221 0.00242 0.00260 0.00271 0.00280 0.00308 0.00317 0.00338 0.00367 0.00390 0.00424 0.00450 0.00518 0.00534 0.00583 0.00600 0.00651 0.00673 0.00686 0.00736 0.00739 0.00817 0.00824 0.00856 0.00860 0.00910 0.00926 0.00969 0.01011 0.01026 0.01049 0.01071 0.01129 0.01195 0.01239 0.01266 0.01299 0.01338 0.01368 0.01391 0.01428 0.01465 0.01524 0.01557 0.01578 0.01608 0.01693 0.01714 0.01758 0.01804 0.01928 0.01985 0.02026 0.02042 0.02073 0.02170 0.02240 0.02324 0.02396 0.02429 0.02481 0.02541 0.02570 0.02688 0.02752 0.02879 0.02975 0.02991 0.03253 0.03611 0.03690 0.03967 0.04076 0.04160 0.04296 0.04344 0.04874 0.05208 0.05378 0.05559 0.05622 0.05979 0.06006 0.06284 0.06553 0.06684 0.06834 0.07154 0.07469 0.07924 0.08393 0.09212 0.09454 0.10496 0.10750 0.12777 0.18982 0.20452 0.22823 0.24329 0.25330 0.31977 0.33516 0.34360 0.37384 0.37799 0.39002 0.40964 0.41835 0.42193 0.42468 0.42721 0.44192 0.44733 0.45597 0.46304 0.46508 0.46701 0.46833 0.47255 0.47673 0.47984 0.48417 0.48804 0.49691 0.51120 0.51780 0.53862 0.53916 0.54105 0.54250 0.54307 Angle between quadratic step and forces= 72.16 degrees. 1 2 3 0.00097689 0.00000197 0.00000000 0.00000272 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.73167 2.63620 2.69883 2.74423 3.51338 3.23573 3.23108 1.85622 3.32734 1.81631 1.90771 3.01349 1.86043 1.81654 3.22585 3.30843 1.87454 2.59593 1.86027 3.26617 2.04924 1.85426 3.41583 1.92541 2.96019 1.81756 1.89009 3.51983 3.39763 3.10460 1.83063 1.83846 3.26676 1.82846 1.84458 3.60238 1.84293 1.84235 3.54958 3.55926 1.84623 1.84575 1.81885 1.87151 1.81929 1.85195 1.85478 1.83788 3.44686 1.86907 1.86367 3.25611 1.84903 3.40965 1.86910 1.91000 1.86837 1.91528 1.90982 1.92085 1.93868 2.01474 2.20557 2.16410 1.97463 1.95791 1.82546 1.51332 1.98425 1.86270 1.83870 2.15513 2.05993 1.80575 1.80707 2.17371 1.86403 1.86398 2.83176 1.84245 1.88875 1.84725 1.88133 2.16639 2.22990 1.81529 1.74193 1.55454 1.82050 1.74299 1.85083 1.74178 1.80014 1.81011 2.78068 2.02107 1.83976 1.84089 2.76684 1.96910 2.06383 1.82419 2.83162 2.19357 1.75288 1.86883 2.05190 1.86677 1.85746 2.19953 1.71204 2.09518 1.84582 1.74231 1.82548 2.84902 1.91916 2.19984 1.86271 1.77117 1.75125 1.90857 2.77850 2.05035 1.65727 2.14247 1.96547 1.87707 1.72297 2.91025 2.91226 2.79362 3.13071 3.01459 2.95082 2.98574 2.93972 2.95336 3.19577 2.89240 2.93642 3.12881 2.85888 3.04467 3.12957 3.06158 3.18567 3.31271 3.20539 3.24451 3.15519 3.34212 3.25388 3.00839 3.12686 3.35281 3.12493 3.10366 3.30170 1.00281 3.07094 -1.10663 1.23559 -2.97935 -0.85508 -2.70046 -0.46271 1.81047 1.47985 -2.56559 -0.29240 -0.63796 1.59979 -2.41021 0.58561 1.10000 -2.91468 -0.38333 -2.50717 -2.59339 1.56594 1.86299 -0.26085 1.43616 -0.93593 -0.83868 3.07242 -2.81918 1.09191 1.75986 -2.38557 -0.40714 -2.11352 0.02423 2.00266 -0.48965 1.64811 -2.65665 1.87764 -2.27000 -2.13434 0.00121 -2.17289 -0.08121 1.69889 -0.08475 2.00692 -2.49616 -0.90932 -2.87042 1.04230 -0.91880 2.50560 0.67724 0.64969 -1.17868 -1.89420 0.20678 0.03985 2.14083 0.19481 2.32114 -1.64716 2.10610 -2.05075 0.26414 2.50642 0.14629 1.91772 -0.11152 -2.06802 -1.84623 2.45858 2.09738 0.11901 0.53062 -1.44775 -2.85515 -0.70258 1.04056 -1.50520 2.98532 1.15963 2.64420 0.85155 -0.97415 0.83635 -0.95631 -2.78200 -0.94731 2.69423 0.70795 -2.80006 0.84148 -1.14480 0.76659 -1.04329 -3.02050 -1.05337 0.83740 2.44834 -1.75949 -1.87010 0.20526 0.64751 -1.49937 2.98221 0.88805 -1.62971 0.57704 2.43483 0.06585 -1.88165 0.14646 -2.22252 2.11317 -1.71273 2.20147 0.25398 2.59513 -1.20692 0.70007 0.82917 -1.17193 -3.02497 -1.79917 0.27240 2.08216 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00022 0.00004 0.00008 -0.00028 0.00031 -0.00089 -0.00056 -0.00008 0.00315 -0.00000 0.00037 -0.00180 -0.00001 -0.00002 -0.00046 -0.00027 -0.00011 0.00324 -0.00026 0.00084 -0.00155 0.00001 -0.00028 0.00032 -0.00138 0.00000 0.00013 -0.00135 0.00008 -0.00087 0.00005 0.00002 -0.00005 -0.00005 0.00001 -0.00062 0.00005 -0.00008 -0.00076 0.00129 0.00009 0.00008 -0.00001 0.00005 -0.00001 0.00010 0.00006 -0.00001 -0.00097 0.00002 0.00014 -0.00131 -0.00001 0.00026 0.00005 -0.00008 -0.00028 0.00012 0.00007 0.00017 -0.00000 -0.00120 -0.00116 0.00117 0.00011 -0.00067 -0.00008 -0.00051 -0.00013 0.00007 0.00000 0.00116 -0.00015 -0.00014 -0.00002 0.00056 -0.00013 0.00008 -0.00018 -0.00015 0.00017 0.00005 -0.00005 0.00028 -0.00032 -0.00025 -0.00018 0.00045 -0.00016 -0.00075 -0.00075 0.00046 -0.00032 -0.00015 0.00122 0.00021 0.00073 -0.00011 -0.00183 -0.00032 -0.00020 -0.00003 -0.00010 0.00176 -0.00027 -0.00006 0.00060 0.00031 -0.00000 -0.00074 0.00022 0.00076 0.00068 -0.00078 0.00018 -0.00058 0.00057 -0.00038 -0.00015 0.00004 -0.00021 0.00018 0.00026 0.00026 -0.00035 -0.00023 0.00039 0.00013 -0.00030 0.00048 -0.00014 -0.00011 0.00005 0.00047 0.00027 0.00038 0.00023 0.00072 0.00079 0.00014 -0.00043 -0.00003 0.00061 0.00006 -0.00035 0.00018 0.00010 0.00032 -0.00005 -0.00014 -0.00013 -0.00061 0.00055 0.00111 0.00018 0.00050 0.00035 -0.00015 0.00102 -0.00205 -0.00217 -0.00228 0.00102 0.00080 0.00105 0.00007 0.00132 0.00063 -0.00001 0.00124 0.00054 -0.00020 0.00104 0.00035 0.01044 -0.00086 0.00024 0.00034 0.00066 -0.00051 -0.00019 -0.00016 0.00016 0.00034 -0.00156 -0.00090 -0.00280 -0.00069 -0.00258 -0.00110 -0.00080 -0.00073 0.00039 0.00069 0.00076 -0.00024 0.00006 0.00013 -0.00187 -0.00160 -0.00034 -0.00007 0.00014 0.00079 0.00066 0.00101 0.00166 0.00153 -0.00022 -0.00028 -0.00048 -0.00055 0.00063 0.00073 0.00086 0.00096 0.00131 0.00097 0.00135 0.00101 -0.00084 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1.04006 -1.50632 2.98455 1.15911 2.64361 0.85129 -0.97415 0.83596 -0.95636 -2.78180 -0.94643 2.69517 0.70845 -2.79873 0.84288 -1.14385 0.76467 -1.04556 -3.01870 -1.05110 0.83978 2.44797 -1.75919 -1.86942 0.20661 0.64907 -1.49836 2.98184 0.88691 -1.62898 0.57717 2.43409 0.06541 -1.88232 0.14645 -2.22223 2.11323 -1.71237 2.20214 0.25441 2.58698 -1.21635 0.69115 0.82805 -1.17354 -3.02659 -1.79779 0.27412 2.08322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004999 0.000977 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.199439e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2119.6887962631 49 49 49 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) -0.0593002357 0.000000 1.445539 0.000000 1.395016 2.318969 0.000000 1.428160 2.310806 2.304530 0.000000 1.452182 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0 0 0 0 0 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5976,-2.0688,.3057;-.3181,-2.1368,-.8108;.084,-2.806,1.3728;1.8279,-2.6519,-.1258;.7863,-.6845,.7017;-5.1694,-.958,-2.4078;-1.477,2.1903,1.1315;-4.2215,2.2139,-1.674;-4.6154,1.3157,-1.7592;-.6592,.0802,2.8931;-1.4116,-.5634,2.9536;-4.9324,2.8035,-1.4073;-.9355,1.3583,2.472;-4.9992,-.3891,-1.652;-4.2782,-.8102,-1.1366;-1.0167,2.3395,2.0175;-.0609,2.6405,1.8331;2.3898,2.9099,-1.0711;2.718,3.6392,-1.6053;3.1235,2.2347,-.9919;.8508,-.8935,-3.1091;.3804,-1.5717,-2.602;1.7916,-1.0915,-2.9605;-2.4385,-1.9004,2.5726;-1.7694,-2.5737,2.3848;-2.787,-1.6683,1.6908;4.1071,.9667,-.6403;3.9434,.1494,-1.1465;3.9158,.7402,.2884;1.4648,2.8904,1.5807;2.0226,2.1363,1.854;1.7557,3.093,.6706;2.9049,.4738,1.8551;3.2232,.064,2.6658;2.1787,-.1011,1.5044;3.4026,-1.4659,-1.9381;4.0898,-2.0438,-2.2856;2.932,-1.9788,-1.2482;-2.8082,-1.0517,-.1129;-2.5086,-.1177,-.0788;-2.0449,-1.5412,-.4646;-2.026,1.6322,-.2578;-2.7901,1.9957,-.7699;-1.2464,1.5406,-.8548;.3354,1.1078,-1.3837;1.0065,1.8184,-1.4287;.64,-.0494,-.0333;.4968,.4965,-2.1443;-.1023,-.2857,2.1685; 0.2444123 0.1716643 0.1584867 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 603 603 603 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88206170045 -1471.88206170 1 1.467282413816e+03 -7.726127977867e+03 2.667334006324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.53% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.09D+01 1.19D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 4.03D+00 1.93D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.99D-02 1.47D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.39D-04 1.12D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.15D-07 3.82D-05. 94 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 1.81D-10 9.01D-07. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.46D-13 3.25D-08. 2 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.38D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 839 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.134 0.812 146.722 0.623 -1.006 141.088 176.147 -1.084 176.800 0.430 -2.054 171.933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28366.600S Fri Jul 19 02:11:57 2024 -24.65650 -24.65046 -24.64159 -19.18106 -19.16415 -19.15620 -19.15497 -19.14510 -19.14153 -19.14046 -19.14022 -19.13931 -19.13814 -19.13743 -19.13456 -19.13296 -19.12947 -19.12273 -6.86288 -1.20430 -1.16353 -1.15881 -1.08902 -1.05447 -1.05041 -1.04551 -1.04332 -1.03631 -1.03529 -1.02919 -1.02811 -1.02560 -1.01991 -1.01657 -1.01351 -1.01093 -1.00614 -0.59236 -0.59141 -0.58146 -0.57694 -0.57528 -0.57028 -0.56828 -0.56157 -0.55742 -0.55286 -0.55010 -0.54892 -0.54650 -0.54473 -0.54311 -0.53271 -0.52814 -0.50981 -0.50101 -0.46727 -0.46305 -0.45578 -0.44317 -0.44075 -0.43530 -0.42865 -0.42467 -0.42328 -0.41814 -0.41673 -0.41426 -0.40730 -0.40360 -0.40151 -0.39380 -0.38988 -0.38374 -0.38180 -0.37556 -0.36986 -0.35641 -0.35428 -0.35206 -0.35063 -0.34681 -0.34339 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49.85959 49.86789 49.87937 49.88813 49.89537 49.90886 49.90977 49.91928 49.92547 49.92664 49.93395 49.94789 49.95843 49.96212 49.99437 66.84766 66.86481 66.87570 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 49 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 H 1.165140 -0.467356 -0.431848 -0.417767 -1.055108 0.279577 0.410421 -0.678114 0.410940 -0.752511 0.440763 0.277164 0.476724 -0.671432 0.386024 -0.588098 0.424667 -0.768943 0.323466 0.388749 -0.581527 0.275314 0.323967 -0.578029 0.272465 0.322166 -0.611997 0.354632 0.315977 -0.625871 0.326746 0.355581 -0.706271 0.303900 0.360456 -0.658360 0.302460 0.293734 -0.700348 0.379400 0.304889 -0.888568 0.521047 0.402204 -0.873118 0.413686 0.441229 0.437633 0.364145 -0.00000 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 1.165140 -0.467356 -0.431848 -0.417767 -0.613879 0.009990 0.052397 -0.005830 0.723714 -0.056728 0.017754 0.016602 0.058612 0.056456 -0.041915 -0.062166 -0.016059 0.034683 -0.021800 0.00000 8.51507793e-01 8.43333733e-01 -1.26424780e+00 1.55133905e+02 8.12255783e-01 1.46721702e+02 6.22525117e-01 -1.00646760e+00 1.41088070e+02 -4.0162 -1.6908 0.0004 0.0008 0.0009 4.6452 25.7094 39.0566 43.0073 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7081 39.0556 43.0068 49.8880 55.1416 61.3681 65.8857 68.8193 73.1875 77.9887 78.3322 80.9315 87.3187 92.5787 96.2676 101.2942 103.7809 107.5144 132.8715 137.4694 151.7997 160.7679 175.6687 179.4853 186.5686 187.5912 193.0707 200.6588 206.3420 221.0244 222.7121 223.5263 240.9943 241.5713 249.9182 256.0769 270.0342 273.2563 279.2476 311.9817 328.5034 332.8786 336.0369 339.5711 355.0480 360.1561 364.0408 379.0274 391.5449 403.0721 437.3186 450.2750 462.2225 467.2481 470.6535 507.0352 509.9939 521.9613 526.0359 536.5812 540.4019 576.0485 583.8054 610.0900 634.4705 660.3800 670.9305 683.1327 690.0172 715.3485 723.0432 739.5716 750.3614 757.8174 758.8346 766.6763 768.9054 789.6146 821.8065 829.8017 845.5516 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF90/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF90 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5976,-2.0688,.3057;-.3181,-2.1368,-.8108;.084,-2.806,1.3728;1.8279,-2.6519,-.1258;.7863,-.6845,.7017;-5.1694,-.958,-2.4078;-1.477,2.1903,1.1315;-4.2215,2.2139,-1.674;-4.6154,1.3157,-1.7592;-.6592,.0802,2.8931;-1.4116,-.5634,2.9536;-4.9324,2.8035,-1.4073;-.9355,1.3583,2.472;-4.9992,-.3891,-1.652;-4.2782,-.8102,-1.1366;-1.0167,2.3395,2.0175;-.0609,2.6405,1.8331;2.3898,2.9099,-1.0711;2.718,3.6392,-1.6053;3.1235,2.2347,-.9919;.8508,-.8935,-3.1091;.3804,-1.5717,-2.602;1.7916,-1.0915,-2.9605;-2.4385,-1.9004,2.5726;-1.7694,-2.5737,2.3848;-2.787,-1.6683,1.6908;4.1071,.9667,-.6403;3.9434,.1494,-1.1465;3.9158,.7402,.2884;1.4648,2.8904,1.5807;2.0226,2.1363,1.854;1.7557,3.093,.6706;2.9049,.4738,1.8551;3.2232,.064,2.6658;2.1787,-.1011,1.5044;3.4026,-1.4659,-1.9381;4.0898,-2.0438,-2.2856;2.932,-1.9788,-1.2482;-2.8082,-1.0517,-.1129;-2.5086,-.1177,-.0788;-2.0449,-1.5412,-.4646;-2.026,1.6322,-.2578;-2.7901,1.9957,-.7699;-1.2464,1.5406,-.8548;.3354,1.1078,-1.3837;1.0065,1.8184,-1.4287;.64,-.0494,-.0333;.4968,.4965,-2.1443;-.1023,-.2857,2.1685; 0.2444123 0.1716643 0.1584867 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 603 603 603 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88206170043 -1471.88206170 1 1.467282429996e+03 -7.726127990913e+03 2.667334003189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT217.900S Fri Jul 19 02:12:11 2024 -24.65650 -24.65046 -24.64159 -19.18106 -19.16415 -19.15620 -19.15497 -19.14510 -19.14153 -19.14046 -19.14022 -19.13931 -19.13814 -19.13743 -19.13456 -19.13296 -19.12947 -19.12273 -6.86288 -1.20430 -1.16353 -1.15881 -1.08902 -1.05447 -1.05041 -1.04551 -1.04332 -1.03631 -1.03529 -1.02920 -1.02811 -1.02560 -1.01991 -1.01657 -1.01351 -1.01093 -1.00614 -0.59236 -0.59141 -0.58146 -0.57694 -0.57528 -0.57028 -0.56828 -0.56157 -0.55742 -0.55286 -0.55010 -0.54892 -0.54650 -0.54473 -0.54311 -0.53271 -0.52814 -0.50981 -0.50101 -0.46727 -0.46305 -0.45578 -0.44317 -0.44075 -0.43530 -0.42865 -0.42467 -0.42328 -0.41814 -0.41673 -0.41426 -0.40730 -0.40360 -0.40151 -0.39380 -0.38988 -0.38374 -0.38180 -0.37556 -0.36986 -0.35641 -0.35428 -0.35206 -0.35063 -0.34681 -0.34339 -0.34066 -0.33935 -0.33551 -0.33299 -0.33070 -0.33033 -0.32804 -0.31593 -0.02327 -0.00174 0.00473 0.01085 0.02580 0.03624 0.04285 0.05008 0.05865 0.06554 0.07647 0.07784 0.08106 0.09020 0.09818 0.10279 0.10378 0.10995 0.11491 0.12132 0.12565 0.13044 0.13480 0.13702 0.14032 0.14292 0.14526 0.14915 0.15448 0.15918 0.16310 0.16564 0.16870 0.17255 0.17553 0.17971 0.18178 0.18446 0.18800 0.18932 0.19359 0.19936 0.20091 0.20892 0.20948 0.21578 0.21955 0.22178 0.22316 0.22492 0.22818 0.23273 0.23554 0.23733 0.23963 0.24431 0.24744 0.25086 0.25373 0.25615 0.25725 0.25884 0.26320 0.26460 0.26846 0.27133 0.27422 0.27621 0.27877 0.28132 0.28373 0.28656 0.29651 0.29792 0.29886 0.30376 0.30612 0.31140 0.31546 0.32026 0.32708 0.33587 0.34589 0.35262 0.35550 0.36299 0.37094 0.37141 0.38296 0.39315 0.40384 0.41313 0.41683 0.41849 0.42483 0.42897 0.43585 0.44758 0.45236 0.46036 0.46982 0.47736 0.48155 0.48612 0.48840 0.50253 0.50636 0.50835 0.51712 0.52522 0.53196 0.53710 0.54836 0.54899 0.55676 0.55960 0.56532 0.57067 0.57579 0.57814 0.58480 0.59107 0.59583 0.60121 0.60486 0.61138 0.62041 0.62522 0.63525 0.63767 0.64534 0.65390 0.66061 0.66100 0.66692 0.67247 0.67990 0.68770 0.70022 0.71667 0.71998 0.73698 0.75128 0.83757 0.92056 0.92772 0.93417 0.93657 0.94417 0.95499 0.96312 0.96898 0.97543 0.97895 0.98471 0.98867 0.99493 0.99943 1.00250 1.01262 1.01757 1.02078 1.02206 1.03524 1.03740 1.04040 1.04242 1.04980 1.05763 1.06126 1.06404 1.06899 1.07497 1.07912 1.08543 1.09630 1.10466 1.10701 1.10804 1.11970 1.12547 1.13517 1.14146 1.14752 1.16154 1.17004 1.17942 1.18777 1.20625 1.21886 1.23361 1.24425 1.25167 1.26768 1.26902 1.28114 1.28372 1.28759 1.29531 1.30316 1.30686 1.31173 1.31348 1.31954 1.32699 1.33562 1.33708 1.35021 1.35208 1.35766 1.36169 1.36552 1.37475 1.38005 1.38586 1.39036 1.39445 1.40119 1.40746 1.41476 1.42120 1.42845 1.42978 1.43409 1.43820 1.44412 1.45132 1.45993 1.47726 1.48002 1.48832 1.49577 1.49928 1.50594 1.51919 1.52023 1.52970 1.53692 1.54276 1.55019 1.55918 1.56623 1.57002 1.57231 1.58013 1.58593 1.59690 1.60047 1.60989 1.62125 1.63228 1.64256 1.65360 1.66763 1.67100 1.68150 1.68633 1.70000 1.71090 1.71374 1.71690 1.72430 1.73298 1.74329 1.75170 1.75897 1.77528 1.78584 1.79968 1.80869 1.81346 1.83022 1.83541 1.84643 1.86112 1.88597 1.91324 1.98425 2.00979 2.01127 2.01545 2.02958 2.04252 2.06734 2.09427 2.12481 2.16285 2.17656 2.18791 2.20184 2.21831 2.22268 2.23182 2.24113 2.25116 2.25698 2.27328 2.29136 2.29989 2.30449 2.30978 2.32141 2.32440 2.34765 2.35214 2.36864 2.37653 2.38545 2.40920 2.42153 2.43924 2.44983 2.47661 2.48161 2.49379 2.50284 2.51394 2.53879 2.56343 2.59327 2.63117 2.64053 2.65184 2.67209 2.68261 2.68462 2.68671 2.70962 2.71395 2.72018 2.72354 2.75518 2.76259 2.76556 2.77746 2.79016 2.80564 2.81591 2.83505 2.84474 2.86094 2.90321 2.91762 2.97232 3.04525 3.05974 3.06882 3.07907 3.08303 3.08901 3.09425 3.09967 3.10540 3.11710 3.12152 3.12347 3.12893 3.13209 3.14032 3.14372 3.15058 3.15683 3.16343 3.16728 3.17071 3.17900 3.18473 3.18830 3.19279 3.20915 3.21772 3.23368 3.24109 3.27991 3.28531 3.28995 3.29194 3.29698 3.30183 3.30671 3.31030 3.32524 3.32862 3.33881 3.34583 3.35266 3.35836 3.36720 3.55839 3.56154 3.66748 3.67247 3.68660 3.69639 3.69974 3.71104 3.71601 3.72169 3.73145 3.73448 3.75746 3.75829 3.77965 3.78876 3.80879 3.81953 3.82735 3.84185 3.85304 3.85988 3.87233 3.87808 3.88268 3.88993 3.89628 3.89998 3.90795 3.91470 3.91767 3.92254 3.93032 3.93673 3.94824 3.95789 3.96821 3.97285 3.98076 3.99507 4.08717 4.22757 4.23181 4.38718 4.65421 4.66957 4.96092 4.96904 4.98518 4.99155 4.99871 5.01103 5.01396 5.02850 5.03802 5.04045 5.09275 5.12700 5.15553 5.19004 5.23614 5.34431 5.36444 5.36914 5.37414 5.39257 5.40456 5.41601 5.42549 5.43480 5.43989 5.45187 5.47520 5.49895 5.51546 5.63534 5.63728 5.64099 5.64353 5.65162 5.65579 5.66109 5.66404 5.66991 5.68951 5.71309 5.72109 5.72373 5.73167 5.75652 5.82081 6.35023 6.36434 6.41634 6.43150 6.46130 6.49455 6.57464 6.61829 6.70247 14.59271 49.85959 49.86789 49.87937 49.88813 49.89537 49.90886 49.90977 49.91928 49.92547 49.92664 49.93395 49.94789 49.95843 49.96212 49.99437 66.84766 66.86481 66.87570 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 49 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 H 1.165141 -0.467357 -0.431848 -0.417767 -1.055108 0.279577 0.410421 -0.678113 0.410940 -0.752512 0.440763 0.277163 0.476725 -0.671432 0.386024 -0.588098 0.424667 -0.768942 0.323465 0.388749 -0.581527 0.275314 0.323967 -0.578029 0.272465 0.322166 -0.611997 0.354632 0.315977 -0.625872 0.326746 0.355582 -0.706271 0.303900 0.360456 -0.658360 0.302460 0.293734 -0.700348 0.379400 0.304889 -0.888569 0.521048 0.402204 -0.873118 0.413686 0.441229 0.437633 0.364146 -0.00000 2.1643 2.1435 -3.2134 4.4277 -106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029 12.3231 -2.5368 -9.7862 -7.6645 6.7038 2.4029 -4.7451 36.9506 -8.8149 3.9314 -6.5263 -66.6304 44.6430 -17.3486 -61.9085 -20.7064 -4422.0632 -2464.8065 -2330.9177 -405.1984 202.7226 2.5876 -103.1172 133.4086 23.7512 -927.3032 -914.1763 -783.9145 122.9793 -82.5228 -1.0632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8820617 RMSD=3.847e-09 Dipole=1.5606704,0.2236263,0.7408775 Quadrupole=-8.7997232,10.5513261,-1.7516029,-4.0396424,-1.3003171,-4.0982103 PG=C01 [X(B1F3H30O15)] 0 -0.1783317965 -1.7386899817 -1.2247806469 0 0.4589468427 -0.767395416 -2.0850400652 0 -1.4139218239 -2.0967440725 -1.7643945014 0 0.6726639284 -2.8849265704 -1.1849218561 0 -0.3584866426 -1.175601422 0.1016087985 0 0.0208980598 4.0420511688 -4.122825684 0 -1.4585466343 2.1049458455 1.3663268829 0 -0.023604866 4.9944016463 -0.8687055731 0 -0.1736668738 4.7836977833 -1.8186104382 0 -2.8852353123 -0.2682313841 0.6200120016 0 -3.2952313984 -0.1005893425 -0.2675653918 0 -0.5122581223 5.8012887402 -0.6837856127 0 -2.5195192362 0.8177895023 1.3775622388 0 -0.5549537203 4.0324651381 -3.3533380447 0 -0.7612118588 3.0917998191 -3.1651373904 0 -2.0658315857 1.5909630257 1.9877405014 0 -1.485721281 1.1032086637 2.6686884321 0 2.1768666593 0.2574502926 3.2878144809 0 2.851265881 0.596496865 3.8838935555 0 2.3537520332 -0.7171212836 3.1488805018 0 3.1199055205 -0.2471377215 -1.1668091926 0 2.415988334 -0.4411212933 -1.8034447249 0 3.3536950606 -1.1152179876 -0.7949782752 0 -3.4671663445 -0.0091673676 -1.9849448755 0 -3.0735245128 -0.856894892 -2.2351711675 0 -2.7897058228 0.6451556051 -2.2412640694 0 2.3405162895 -2.3094148645 2.7445296805 0 2.6734123851 -2.5237782946 1.8532890906 0 1.4004592659 -2.5677973194 2.7401914507 0 -0.6150288545 0.1760239793 3.5830399219 0 -0.6923521266 -0.7689951905 3.347560265 0 0.3469244779 0.3399395887 3.6252170859 0 -0.4574382666 -2.4173077122 2.4698886873 0 -1.0957924745 -3.1335332675 2.5468321637 0 -0.4773966332 -2.1098314037 1.5286825837 0 3.0526184283 -2.8443505817 0.0417559663 0 3.606075434 -3.603071419 -0.1700655509 0 2.1946519082 -2.9930556573 -0.4079058231 0 -1.1110710656 1.547018727 -2.2941638817 0 -0.9501824189 1.8646094915 -1.3795034549 0 -0.5161590367 0.7845339055 -2.3969885636 0 -0.4599311596 2.5889283821 0.2211161584 0 -0.2785448314 3.5269910986 -0.0346065357 0 0.3945488105 2.1205378424 0.3730611783 0 1.4887724039 0.8269021322 0.6863032048 0 1.8565753646 0.7555726876 1.590199503 0 0.2979685685 -0.4773506951 0.3169308804 0 2.2011575422 0.5633090038 0.0528084191 0 -2.0260231659 -0.6946625657 0.3986981983 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1783,-1.7387,-1.2248;.4589,-.7674,-2.085;-1.4139,-2.0967,-1.7644;.6727,-2.8849,-1.1849;-.3585,-1.1756,.1016;.0209,4.0421,-4.1228;-1.4585,2.1049,1.3663;-.0236,4.9944,-.8687;-.1737,4.7837,-1.8186;-2.8852,-.2682,.62;-3.2952,-.1006,-.2676;-.5123,5.8013,-.6838;-2.5195,.8178,1.3776;-.555,4.0325,-3.3533;-.7612,3.0918,-3.1651;-2.0658,1.591,1.9877;-1.4857,1.1032,2.6687;2.1769,.2575,3.2878;2.8513,.5965,3.8839;2.3538,-.7171,3.1489;3.1199,-.2471,-1.1668;2.416,-.4411,-1.8034;3.3537,-1.1152,-.795;-3.4672,-.0092,-1.9849;-3.0735,-.8569,-2.2352;-2.7897,.6452,-2.2413;2.3405,-2.3094,2.7445;2.6734,-2.5238,1.8533;1.4005,-2.5678,2.7402;-.615,.176,3.583;-.6924,-.769,3.3476;.3469,.3399,3.6252;-.4574,-2.4173,2.4699;-1.0958,-3.1335,2.5468;-.4774,-2.1098,1.5287;3.0526,-2.8444,.0418;3.6061,-3.6031,-.1701;2.1947,-2.9931,-.4079;-1.1111,1.547,-2.2942;-.9502,1.8646,-1.3795;-.5162,.7845,-2.397;-.4599,2.5889,.2211;-.2785,3.527,-.0346;.3945,2.1205,.3731;1.4888,.8269,.6863;1.8566,.7556,1.5902;.298,-.4774,.3169;2.2012,.5633,.0528;-2.026,-.6947,.3987; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF90/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF90 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2119.6887962631 49 49 49 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) -0.0593002357 0.000000 1.445539 0.000000 1.395016 2.318969 0.000000 1.428160 2.310806 2.304530 0.000000 1.452182 2.369866 2.333327 2.374916 0.000000 6.469569 5.241682 6.730952 7.552423 6.724112 0.000000 4.808984 4.882526 5.240001 5.995811 3.683970 6.005991 0.000000 6.744276 5.908522 7.281455 7.916350 6.254806 3.390907 3.924714 0.000000 6.549366 5.593373 6.991541 7.741165 6.263757 2.428436 4.355508 0.984497 0.000000 3.590659 4.330130 3.345686 4.771114 2.734323 7.036949 2.867821 6.172561 6.230688 0.000000 3.648931 4.223944 3.124813 4.933383 3.149033 6.559056 3.302635 6.084722 6.000514 0.991965 0.000000 7.566734 6.786337 8.022446 8.780975 7.022641 3.899509 4.331440 0.961272 1.561398 6.646050 6.538375 0.000000 4.334620 4.834634 4.425917 5.519644 3.204953 6.863225 1.668101 5.359048 5.607760 1.373707 2.037546 5.754435 0.000000 6.162697 5.067074 6.389818 7.352509 6.252936 0.961150 5.177552 2.716809 1.750748 6.301882 5.840655 3.202666 6.047733 0.000000 5.238164 4.189127 5.413788 6.457438 5.389298 1.559436 4.689811 3.072061 2.240728 5.488956 5.000853 3.682447 5.375769 0.981230 0.000000 4.996953 5.340777 5.301197 6.131780 3.758510 6.906612 1.009519 4.890130 5.316216 2.449226 3.075578 5.222785 1.084411 6.063894 5.523287 0.000000 4.994473 5.466153 5.467822 5.950980 3.612967 7.551911 1.643278 5.458234 5.950070 2.834883 3.653087 5.853091 1.678454 6.761041 6.205879 1.018883 0.000000 5.467637 5.733160 6.630295 5.669438 4.316661 8.595871 4.507947 6.675136 7.217167 5.746163 6.535501 7.330699 5.100891 8.112859 7.635865 4.633458 3.809616 0.000000 6.382015 6.573550 7.572881 6.523765 5.267687 9.164627 5.214216 7.084747 7.694246 6.656435 7.449830 7.698496 5.930936 8.705500 8.304539 5.363041 4.532432 0.961809 0.000000 5.155964 5.566573 6.343422 5.129062 4.105156 8.998313 5.067068 7.376606 7.830889 5.834695 6.630477 8.086595 5.407614 8.561424 8.004855 5.119396 4.276183 1.000190 1.585357 0.000000 3.620284 2.862607 4.932924 3.598229 3.817085 6.061272 5.736837 6.119171 6.048287 6.265372 6.479514 7.071732 6.277819 6.049835 5.495898 6.342055 6.143800 4.581223 5.127717 4.408294 0.000000 2.957877 2.003937 4.172628 3.064953 3.444764 5.587023 5.616220 6.030776 5.831405 5.831467 5.923928 6.985410 6.005239 5.589422 4.942706 6.212018 6.132558 5.144522 5.797580 4.960401 0.968728 0.000000 3.612293 3.188229 4.963198 3.236024 3.819399 6.984234 6.180483 6.981335 6.948907 6.453204 6.746544 7.924394 6.553709 6.951358 6.344219 6.666199 6.351248 4.465237 5.007419 4.088079 0.972872 1.533201 0.000000 3.792826 3.999912 2.936398 5.103746 3.921500 5.757560 4.442415 6.175744 5.817763 2.681708 1.728384 6.647247 3.590034 5.166070 4.281477 4.506261 5.178784 7.728401 8.644807 7.793616 6.641949 5.901782 7.011670 0.000000 3.190704 3.536793 2.124415 4.387467 3.596324 6.094125 4.934718 6.738465 6.356019 2.921309 2.119581 7.300568 4.020365 5.612427 4.669456 4.984018 5.514614 7.701412 8.640512 7.646102 6.314410 5.522138 6.591664 0.967579 0.000000 3.679026 3.545906 3.104545 5.056218 3.836018 4.793607 4.113111 5.333964 4.914247 3.005046 2.169603 5.847924 3.633002 4.207694 3.309743 4.393521 5.100767 7.442303 8.327093 7.573943 6.072409 5.335816 6.552254 0.976110 1.528642 0.000000 4.735583 5.407668 5.871238 4.307381 3.944006 9.637547 5.984890 8.484708 8.800887 5.999040 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5976,-2.0688,.3057;-.3181,-2.1368,-.8108;.084,-2.806,1.3728;1.8279,-2.6519,-.1258;.7863,-.6845,.7017;-5.1694,-.958,-2.4078;-1.477,2.1903,1.1315;-4.2215,2.2139,-1.674;-4.6154,1.3157,-1.7592;-.6592,.0802,2.8931;-1.4116,-.5634,2.9536;-4.9324,2.8035,-1.4073;-.9355,1.3583,2.472;-4.9992,-.3891,-1.652;-4.2782,-.8102,-1.1366;-1.0167,2.3395,2.0175;-.0609,2.6405,1.8331;2.3898,2.9099,-1.0711;2.718,3.6392,-1.6053;3.1235,2.2347,-.9919;.8508,-.8935,-3.1091;.3804,-1.5717,-2.602;1.7916,-1.0915,-2.9605;-2.4385,-1.9004,2.5726;-1.7694,-2.5737,2.3848;-2.787,-1.6683,1.6908;4.1071,.9667,-.6403;3.9434,.1494,-1.1465;3.9158,.7402,.2884;1.4648,2.8904,1.5807;2.0226,2.1363,1.854;1.7557,3.093,.6706;2.9049,.4738,1.8551;3.2232,.064,2.6658;2.1787,-.1011,1.5044;3.4026,-1.4659,-1.9381;4.0898,-2.0438,-2.2856;2.932,-1.9788,-1.2482;-2.8082,-1.0517,-.1129;-2.5086,-.1177,-.0788;-2.0449,-1.5412,-.4646;-2.026,1.6322,-.2578;-2.7901,1.9957,-.7699;-1.2464,1.5406,-.8548;.3354,1.1078,-1.3837;1.0065,1.8184,-1.4287;.64,-.0494,-.0333;.4968,.4965,-2.1443;-.1023,-.2857,2.1685; 0.2444123 0.1716643 0.1584867 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 603 603 603 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88206170043 -1471.88206170 1 1.467282429996e+03 -7.726127990913e+03 2.667334003189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT29188.300S Fri Jul 19 02:46:25 2024 -24.65650 -24.65046 -24.64159 -19.18106 -19.16415 -19.15620 -19.15497 -19.14510 -19.14153 -19.14046 -19.14022 -19.13931 -19.13814 -19.13743 -19.13456 -19.13296 -19.12947 -19.12273 -6.86288 -1.20430 -1.16353 -1.15881 -1.08902 -1.05447 -1.05041 -1.04551 -1.04332 -1.03631 -1.03529 -1.02920 -1.02811 -1.02560 -1.01991 -1.01657 -1.01351 -1.01093 -1.00614 -0.59236 -0.59141 -0.58146 -0.57694 -0.57528 -0.57028 -0.56828 -0.56157 -0.55742 -0.55286 -0.55010 -0.54892 -0.54650 -0.54473 -0.54311 -0.53271 -0.52814 -0.50981 -0.50101 -0.46727 -0.46305 -0.45578 -0.44317 -0.44075 -0.43530 -0.42865 -0.42467 -0.42328 -0.41814 -0.41673 -0.41426 -0.40730 -0.40360 -0.40151 -0.39380 -0.38988 -0.38374 -0.38180 -0.37556 -0.36986 -0.35641 -0.35428 -0.35206 -0.35063 -0.34681 -0.34339 -0.34066 -0.33935 -0.33551 -0.33299 -0.33070 -0.33033 -0.32804 -0.31593 -0.02327 -0.00174 0.00473 0.01085 0.02580 0.03624 0.04285 0.05008 0.05865 0.06554 0.07647 0.07784 0.08106 0.09020 0.09818 0.10279 0.10378 0.10995 0.11491 0.12132 0.12565 0.13044 0.13480 0.13702 0.14032 0.14292 0.14526 0.14915 0.15448 0.15918 0.16310 0.16564 0.16870 0.17255 0.17553 0.17971 0.18178 0.18446 0.18800 0.18932 0.19359 0.19936 0.20091 0.20892 0.20948 0.21578 0.21955 0.22178 0.22316 0.22492 0.22818 0.23273 0.23554 0.23733 0.23963 0.24431 0.24744 0.25086 0.25373 0.25615 0.25725 0.25884 0.26320 0.26460 0.26846 0.27133 0.27422 0.27621 0.27877 0.28132 0.28373 0.28656 0.29651 0.29792 0.29886 0.30376 0.30612 0.31140 0.31546 0.32026 0.32708 0.33587 0.34589 0.35262 0.35550 0.36299 0.37094 0.37141 0.38296 0.39315 0.40384 0.41313 0.41683 0.41849 0.42483 0.42897 0.43585 0.44758 0.45236 0.46036 0.46982 0.47736 0.48155 0.48612 0.48840 0.50253 0.50636 0.50835 0.51712 0.52522 0.53196 0.53710 0.54836 0.54899 0.55676 0.55960 0.56532 0.57067 0.57579 0.57814 0.58480 0.59107 0.59583 0.60121 0.60486 0.61138 0.62041 0.62522 0.63525 0.63767 0.64534 0.65390 0.66061 0.66100 0.66692 0.67247 0.67990 0.68770 0.70022 0.71667 0.71998 0.73698 0.75128 0.83757 0.92056 0.92772 0.93417 0.93657 0.94417 0.95499 0.96312 0.96898 0.97543 0.97895 0.98471 0.98867 0.99493 0.99943 1.00250 1.01262 1.01757 1.02078 1.02206 1.03524 1.03740 1.04040 1.04242 1.04980 1.05763 1.06126 1.06404 1.06899 1.07497 1.07912 1.08543 1.09630 1.10466 1.10701 1.10804 1.11970 1.12547 1.13517 1.14146 1.14752 1.16154 1.17004 1.17942 1.18777 1.20625 1.21886 1.23361 1.24425 1.25167 1.26768 1.26902 1.28114 1.28372 1.28759 1.29531 1.30316 1.30686 1.31173 1.31348 1.31954 1.32699 1.33562 1.33708 1.35021 1.35208 1.35766 1.36169 1.36552 1.37475 1.38005 1.38586 1.39036 1.39445 1.40119 1.40746 1.41476 1.42120 1.42845 1.42978 1.43409 1.43820 1.44412 1.45132 1.45993 1.47726 1.48002 1.48832 1.49577 1.49928 1.50594 1.51919 1.52023 1.52970 1.53692 1.54276 1.55019 1.55918 1.56623 1.57002 1.57231 1.58013 1.58593 1.59690 1.60047 1.60989 1.62125 1.63228 1.64256 1.65360 1.66763 1.67100 1.68150 1.68633 1.70000 1.71090 1.71374 1.71690 1.72430 1.73298 1.74329 1.75170 1.75897 1.77528 1.78584 1.79968 1.80869 1.81346 1.83022 1.83541 1.84643 1.86112 1.88597 1.91324 1.98425 2.00979 2.01127 2.01545 2.02958 2.04252 2.06734 2.09427 2.12481 2.16285 2.17656 2.18791 2.20184 2.21831 2.22268 2.23182 2.24113 2.25116 2.25698 2.27328 2.29136 2.29989 2.30449 2.30978 2.32141 2.32440 2.34765 2.35214 2.36864 2.37653 2.38545 2.40920 2.42153 2.43924 2.44983 2.47661 2.48161 2.49379 2.50284 2.51394 2.53879 2.56343 2.59327 2.63117 2.64053 2.65184 2.67209 2.68261 2.68462 2.68671 2.70962 2.71395 2.72018 2.72354 2.75518 2.76259 2.76556 2.77746 2.79016 2.80564 2.81591 2.83505 2.84474 2.86094 2.90321 2.91762 2.97232 3.04525 3.05974 3.06882 3.07907 3.08303 3.08901 3.09425 3.09967 3.10540 3.11710 3.12152 3.12347 3.12893 3.13209 3.14032 3.14372 3.15058 3.15683 3.16343 3.16728 3.17071 3.17900 3.18473 3.18830 3.19279 3.20915 3.21772 3.23368 3.24109 3.27991 3.28531 3.28995 3.29194 3.29698 3.30183 3.30671 3.31030 3.32524 3.32862 3.33881 3.34583 3.35266 3.35836 3.36720 3.55839 3.56154 3.66748 3.67247 3.68660 3.69639 3.69974 3.71104 3.71601 3.72169 3.73145 3.73448 3.75746 3.75829 3.77965 3.78876 3.80879 3.81953 3.82735 3.84185 3.85304 3.85988 3.87233 3.87808 3.88268 3.88993 3.89628 3.89998 3.90795 3.91470 3.91767 3.92254 3.93032 3.93673 3.94824 3.95789 3.96821 3.97285 3.98076 3.99507 4.08717 4.22757 4.23181 4.38718 4.65421 4.66957 4.96092 4.96904 4.98518 4.99155 4.99871 5.01103 5.01396 5.02850 5.03802 5.04045 5.09275 5.12700 5.15553 5.19004 5.23614 5.34431 5.36444 5.36914 5.37414 5.39257 5.40456 5.41601 5.42549 5.43480 5.43989 5.45187 5.47520 5.49895 5.51546 5.63534 5.63728 5.64099 5.64353 5.65162 5.65579 5.66109 5.66404 5.66991 5.68951 5.71309 5.72109 5.72373 5.73167 5.75652 5.82081 6.35023 6.36434 6.41634 6.43150 6.46130 6.49455 6.57464 6.61829 6.70247 14.59271 49.85959 49.86789 49.87937 49.88813 49.89537 49.90886 49.90977 49.91928 49.92547 49.92664 49.93395 49.94789 49.95843 49.96212 49.99437 66.84766 66.86481 66.87570 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 49 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 H 1.165141 -0.467357 -0.431848 -0.417767 -1.055108 0.279577 0.410421 -0.678113 0.410940 -0.752512 0.440763 0.277163 0.476725 -0.671432 0.386024 -0.588098 0.424667 -0.768942 0.323465 0.388749 -0.581527 0.275314 0.323967 -0.578029 0.272465 0.322166 -0.611997 0.354632 0.315977 -0.625872 0.326746 0.355582 -0.706271 0.303900 0.360456 -0.658360 0.302460 0.293734 -0.700348 0.379400 0.304889 -0.888569 0.521048 0.402204 -0.873118 0.413686 0.441229 0.437633 0.364146 -0.00000 2.1643 2.1435 -3.2134 4.4277 -106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029 12.3231 -2.5368 -9.7862 -7.6645 6.7038 2.4029 -4.7451 36.9506 -8.8149 3.9314 -6.5263 -66.6304 44.6430 -17.3486 -61.9085 -20.7064 -4422.0632 -2464.8065 -2330.9177 -405.1984 202.7226 2.5876 -103.1172 133.4086 23.7512 -927.3032 -914.1763 -783.9145 122.9793 -82.5228 -1.0632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8820617 RMSD=3.847e-09 Dipole=1.5606704,0.2236263,0.7408775 Quadrupole=-8.7997232,10.5513261,-1.7516029,-4.0396424,-1.3003171,-4.0982103 PG=C01 [X(B1F3H30O15)] 0 -0.1783317965 -1.7386899817 -1.2247806469 0 0.4589468427 -0.767395416 -2.0850400652 0 -1.4139218239 -2.0967440725 -1.7643945014 0 0.6726639284 -2.8849265704 -1.1849218561 0 -0.3584866426 -1.175601422 0.1016087985 0 0.0208980598 4.0420511688 -4.122825684 0 -1.4585466343 2.1049458455 1.3663268829 0 -0.023604866 4.9944016463 -0.8687055731 0 -0.1736668738 4.7836977833 -1.8186104382 0 -2.8852353123 -0.2682313841 0.6200120016 0 -3.2952313984 -0.1005893425 -0.2675653918 0 -0.5122581223 5.8012887402 -0.6837856127 0 -2.5195192362 0.8177895023 1.3775622388 0 -0.5549537203 4.0324651381 -3.3533380447 0 -0.7612118588 3.0917998191 -3.1651373904 0 -2.0658315857 1.5909630257 1.9877405014 0 -1.485721281 1.1032086637 2.6686884321 0 2.1768666593 0.2574502926 3.2878144809 0 2.851265881 0.596496865 3.8838935555 0 2.3537520332 -0.7171212836 3.1488805018 0 3.1199055205 -0.2471377215 -1.1668091926 0 2.415988334 -0.4411212933 -1.8034447249 0 3.3536950606 -1.1152179876 -0.7949782752 0 -3.4671663445 -0.0091673676 -1.9849448755 0 -3.0735245128 -0.856894892 -2.2351711675 0 -2.7897058228 0.6451556051 -2.2412640694 0 2.3405162895 -2.3094148645 2.7445296805 0 2.6734123851 -2.5237782946 1.8532890906 0 1.4004592659 -2.5677973194 2.7401914507 0 -0.6150288545 0.1760239793 3.5830399219 0 -0.6923521266 -0.7689951905 3.347560265 0 0.3469244779 0.3399395887 3.6252170859 0 -0.4574382666 -2.4173077122 2.4698886873 0 -1.0957924745 -3.1335332675 2.5468321637 0 -0.4773966332 -2.1098314037 1.5286825837 0 3.0526184283 -2.8443505817 0.0417559663 0 3.606075434 -3.603071419 -0.1700655509 0 2.1946519082 -2.9930556573 -0.4079058231 0 -1.1110710656 1.547018727 -2.2941638817 0 -0.9501824189 1.8646094915 -1.3795034549 0 -0.5161590367 0.7845339055 -2.3969885636 0 -0.4599311596 2.5889283821 0.2211161584 0 -0.2785448314 3.5269910986 -0.0346065357 0 0.3945488105 2.1205378424 0.3730611783 0 1.4887724039 0.8269021322 0.6863032048 0 1.8565753646 0.7555726876 1.590199503 0 0.2979685685 -0.4773506951 0.3169308804 0 2.2011575422 0.5633090038 0.0528084191 0 -2.0260231659 -0.6946625657 0.3986981983 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1783,-1.7387,-1.2248;.4589,-.7674,-2.085;-1.4139,-2.0967,-1.7644;.6727,-2.8849,-1.1849;-.3585,-1.1756,.1016;.0209,4.0421,-4.1228;-1.4585,2.1049,1.3663;-.0236,4.9944,-.8687;-.1737,4.7837,-1.8186;-2.8852,-.2682,.62;-3.2952,-.1006,-.2676;-.5123,5.8013,-.6838;-2.5195,.8178,1.3776;-.555,4.0325,-3.3533;-.7612,3.0918,-3.1651;-2.0658,1.591,1.9877;-1.4857,1.1032,2.6687;2.1769,.2575,3.2878;2.8513,.5965,3.8839;2.3538,-.7171,3.1489;3.1199,-.2471,-1.1668;2.416,-.4411,-1.8034;3.3537,-1.1152,-.795;-3.4672,-.0092,-1.9849;-3.0735,-.8569,-2.2352;-2.7897,.6452,-2.2413;2.3405,-2.3094,2.7445;2.6734,-2.5238,1.8533;1.4005,-2.5678,2.7402;-.615,.176,3.583;-.6924,-.769,3.3476;.3469,.3399,3.6252;-.4574,-2.4173,2.4699;-1.0958,-3.1335,2.5468;-.4774,-2.1098,1.5287;3.0526,-2.8444,.0418;3.6061,-3.6031,-.1701;2.1947,-2.9931,-.4079;-1.1111,1.547,-2.2942;-.9502,1.8646,-1.3795;-.5162,.7845,-2.397;-.4599,2.5889,.2211;-.2785,3.527,-.0346;.3945,2.1205,.3731;1.4888,.8269,.6863;1.8566,.7556,1.5902;.298,-.4774,.3169;2.2012,.5633,.0528;-2.026,-.6947,.3987; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF90/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF90 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2119.6887962631 49 49 49 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) -0.0593002357 0.000000 1.445539 0.000000 1.395016 2.318969 0.000000 1.428160 2.310806 2.304530 0.000000 1.452182 2.369866 2.333327 2.374916 0.000000 6.469569 5.241682 6.730952 7.552423 6.724112 0.000000 4.808984 4.882526 5.240001 5.995811 3.683970 6.005991 0.000000 6.744276 5.908522 7.281455 7.916350 6.254806 3.390907 3.924714 0.000000 6.549366 5.593373 6.991541 7.741165 6.263757 2.428436 4.355508 0.984497 0.000000 3.590659 4.330130 3.345686 4.771114 2.734323 7.036949 2.867821 6.172561 6.230688 0.000000 3.648931 4.223944 3.124813 4.933383 3.149033 6.559056 3.302635 6.084722 6.000514 0.991965 0.000000 7.566734 6.786337 8.022446 8.780975 7.022641 3.899509 4.331440 0.961272 1.561398 6.646050 6.538375 0.000000 4.334620 4.834634 4.425917 5.519644 3.204953 6.863225 1.668101 5.359048 5.607760 1.373707 2.037546 5.754435 0.000000 6.162697 5.067074 6.389818 7.352509 6.252936 0.961150 5.177552 2.716809 1.750748 6.301882 5.840655 3.202666 6.047733 0.000000 5.238164 4.189127 5.413788 6.457438 5.389298 1.559436 4.689811 3.072061 2.240728 5.488956 5.000853 3.682447 5.375769 0.981230 0.000000 4.996953 5.340777 5.301197 6.131780 3.758510 6.906612 1.009519 4.890130 5.316216 2.449226 3.075578 5.222785 1.084411 6.063894 5.523287 0.000000 4.994473 5.466153 5.467822 5.950980 3.612967 7.551911 1.643278 5.458234 5.950070 2.834883 3.653087 5.853091 1.678454 6.761041 6.205879 1.018883 0.000000 5.467637 5.733160 6.630295 5.669438 4.316661 8.595871 4.507947 6.675136 7.217167 5.746163 6.535501 7.330699 5.100891 8.112859 7.635865 4.633458 3.809616 0.000000 6.382015 6.573550 7.572881 6.523765 5.267687 9.164627 5.214216 7.084747 7.694246 6.656435 7.449830 7.698496 5.930936 8.705500 8.304539 5.363041 4.532432 0.961809 0.000000 5.155964 5.566573 6.343422 5.129062 4.105156 8.998313 5.067068 7.376606 7.830889 5.834695 6.630477 8.086595 5.407614 8.561424 8.004855 5.119396 4.276183 1.000190 1.585357 0.000000 3.620284 2.862607 4.932924 3.598229 3.817085 6.061272 5.736837 6.119171 6.048287 6.265372 6.479514 7.071732 6.277819 6.049835 5.495898 6.342055 6.143800 4.581223 5.127717 4.408294 0.000000 2.957877 2.003937 4.172628 3.064953 3.444764 5.587023 5.616220 6.030776 5.831405 5.831467 5.923928 6.985410 6.005239 5.589422 4.942706 6.212018 6.132558 5.144522 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5976,-2.0688,.3057;-.3181,-2.1368,-.8108;.084,-2.806,1.3728;1.8279,-2.6519,-.1258;.7863,-.6845,.7017;-5.1694,-.958,-2.4078;-1.477,2.1903,1.1315;-4.2215,2.2139,-1.674;-4.6154,1.3157,-1.7592;-.6592,.0802,2.8931;-1.4116,-.5634,2.9536;-4.9324,2.8035,-1.4073;-.9355,1.3583,2.472;-4.9992,-.3891,-1.652;-4.2782,-.8102,-1.1366;-1.0167,2.3395,2.0175;-.0609,2.6405,1.8331;2.3898,2.9099,-1.0711;2.718,3.6392,-1.6053;3.1235,2.2347,-.9919;.8508,-.8935,-3.1091;.3804,-1.5717,-2.602;1.7916,-1.0915,-2.9605;-2.4385,-1.9004,2.5726;-1.7694,-2.5737,2.3848;-2.787,-1.6683,1.6908;4.1071,.9667,-.6403;3.9434,.1494,-1.1465;3.9158,.7402,.2884;1.4648,2.8904,1.5807;2.0226,2.1363,1.854;1.7557,3.093,.6706;2.9049,.4738,1.8551;3.2232,.064,2.6658;2.1787,-.1011,1.5044;3.4026,-1.4659,-1.9381;4.0898,-2.0438,-2.2856;2.932,-1.9788,-1.2482;-2.8082,-1.0517,-.1129;-2.5086,-.1177,-.0788;-2.0449,-1.5412,-.4646;-2.026,1.6322,-.2578;-2.7901,1.9957,-.7699;-1.2464,1.5406,-.8548;.3354,1.1078,-1.3837;1.0065,1.8184,-1.4287;.64,-.0494,-.0333;.4968,.4965,-2.1443;-.1023,-.2857,2.1685; 0.2444123 0.1716643 0.1584867 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= 1011 RedAO= T EigKep= 2.42D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 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= 1081 1081 1081 1081 1081 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89394442226 -1471.94814404933 -0.054199627068 -1471.94841522875 -0.000271179426 -1471.94877671359 -0.000361484833 -1471.94880398983 -0.000027276243 -1471.94880561521 -0.000001625378 -1471.94880574093 -0.000000125726 -1471.94880575997 -0.000000019033 -1471.94880576017 -0.000000000204 -1471.94880576036 -0.000000000188 -1471.94880576 10 1.467086208920e+03 -7.726552958512e+03 2.667888447804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.63985 0.64678 0.65630 0.66083 0.66577 0.67249 0.67775 0.68310 0.68843 0.68954 0.69334 0.70099 0.70351 0.70694 0.71455 0.72143 0.72733 0.73104 0.73493 0.74088 0.74591 0.75828 0.76244 0.76911 0.77952 0.78230 0.78934 0.79472 0.80058 0.80276 0.80417 0.80855 0.81622 0.82606 0.82892 0.82949 0.83217 0.83900 0.84582 0.85088 0.85167 0.85763 0.86079 0.86469 0.87349 0.87996 0.88522 0.88617 0.89565 0.89911 0.90401 0.91027 0.91150 0.91712 0.92193 0.92329 0.93193 0.93635 0.93935 0.94268 0.95035 0.95238 0.95627 0.96366 0.96660 0.96861 0.97163 0.97992 0.98297 0.98426 0.99204 0.99402 0.99680 1.00505 1.01259 1.01348 1.01817 1.02416 1.02865 1.03060 1.03263 1.03753 1.04036 1.04562 1.04748 1.04957 1.05915 1.06270 1.06560 1.07253 1.07712 1.07866 1.08585 1.08906 1.09234 1.09643 1.10382 1.11121 1.11235 1.11864 1.11997 1.12523 1.12882 1.12933 1.13514 1.14426 1.14831 1.15079 1.15473 1.16070 1.16637 1.17850 1.18129 1.18338 1.18636 1.19078 1.19891 1.20292 1.20878 1.21139 1.21868 1.22266 1.22434 1.23178 1.23601 1.24119 1.24525 1.24988 1.25327 1.25986 1.26707 1.28098 1.28620 1.29051 1.29927 1.30205 1.31203 1.31586 1.31774 1.32413 1.32813 1.33159 1.33530 1.34426 1.34700 1.35368 1.36023 1.36396 1.36545 1.37230 1.37877 1.39118 1.39309 1.39411 1.39667 1.39960 1.40572 1.42374 1.42795 1.42957 1.43350 1.43815 1.44465 1.45358 1.45547 1.46169 1.46609 1.47578 1.48519 1.48887 1.49644 1.49908 1.50942 1.51517 1.51842 1.52014 1.52623 1.53249 1.53706 1.53841 1.54845 1.55375 1.56383 1.56663 1.57187 1.57506 1.58476 1.58873 1.59976 1.60376 1.61509 1.62004 1.62631 1.64242 1.64851 1.65209 1.65944 1.66650 1.66867 1.68492 1.69069 1.69957 1.70509 1.70651 1.71879 1.73344 1.74249 1.74554 1.75642 1.76332 1.78463 1.78600 1.79580 1.81312 1.82066 1.83168 1.84027 1.85280 1.85668 1.86410 1.87469 1.88559 1.90116 1.91491 1.92918 1.93420 1.93956 1.94172 1.96764 1.98450 2.01296 2.02862 2.03919 2.05608 2.05967 2.07117 2.08169 2.10449 2.11144 2.11924 2.13316 2.14213 2.14426 2.15442 2.16405 2.18182 2.18743 2.19630 2.20489 2.20902 2.22943 2.24549 2.24819 2.25975 2.27868 2.28875 2.30034 2.31436 2.32104 2.32774 2.33922 2.37326 2.40183 2.42889 2.44703 2.50057 2.57224 2.58664 2.60786 2.69309 2.69663 2.70228 2.71091 2.73373 2.73852 2.74332 2.74858 2.75499 2.76276 2.77182 2.77656 2.79706 2.80595 2.81590 2.82555 2.83302 2.84149 2.85101 2.86471 2.87793 2.90478 2.91455 2.92757 2.96127 2.96890 2.99920 3.00810 3.02259 3.03032 3.03949 3.07059 3.08611 3.12838 3.13616 3.14012 3.14327 3.15079 3.15546 3.17382 3.18481 3.19265 3.20221 3.20730 3.21897 3.22521 3.25101 3.25374 3.26190 3.27104 3.27385 3.28794 3.29215 3.29595 3.30321 3.31359 3.31950 3.32413 3.34104 3.35070 3.35617 3.36095 3.36802 3.37085 3.38358 3.38675 3.39375 3.39749 3.40188 3.40527 3.41301 3.41414 3.42269 3.42762 3.43209 3.43471 3.44111 3.44384 3.44842 3.45175 3.45678 3.47520 3.47545 3.47866 3.48702 3.49457 3.49978 3.50328 3.51281 3.52312 3.52800 3.53200 3.53422 3.54796 3.55463 3.56265 3.57474 3.58213 3.58838 3.59223 3.59372 3.60935 3.62453 3.62595 3.64243 3.65462 3.68167 3.69314 3.71310 3.75172 3.75984 3.77516 3.80040 3.82621 3.84761 3.86067 3.87756 3.88976 3.91204 3.92464 3.93786 3.95899 3.97917 3.98537 3.99491 4.00439 4.00970 4.01810 4.02402 4.04006 4.05250 4.08081 4.09266 4.09979 4.10808 4.11994 4.12590 4.13279 4.13927 4.15240 4.16026 4.17452 4.18642 4.20054 4.20687 4.21372 4.21609 4.22199 4.23398 4.23613 4.25362 4.26834 4.28105 4.28806 4.29955 4.31055 4.31127 4.31846 4.32820 4.33405 4.35183 4.35733 4.36116 4.36542 4.36729 4.38838 4.39186 4.41554 4.43986 4.44939 4.46876 4.48304 4.59432 4.62306 4.62327 4.62448 4.62729 4.64017 4.64924 4.65753 4.70385 4.71130 4.71492 4.71946 4.72975 4.73435 4.74247 4.74937 4.76135 4.76483 4.76897 4.77931 4.78523 4.79262 4.81619 4.81906 4.82479 4.83291 4.83839 4.85039 4.85505 4.86393 4.86923 4.87349 4.87705 4.90237 4.90766 4.90983 4.92133 4.93210 4.95083 4.96913 4.98143 5.00203 5.02688 5.03703 5.04265 5.05178 5.06623 5.08887 5.09215 5.10228 5.10743 5.11165 5.11481 5.11754 5.12627 5.13734 5.14724 5.15161 5.15907 5.17173 5.17474 5.18421 5.19126 5.19253 5.19577 5.20953 5.21690 5.23305 5.23432 5.24191 5.25439 5.25543 5.26133 5.26433 5.27089 5.27354 5.27725 5.29010 5.29365 5.29761 5.30308 5.30952 5.31228 5.31745 5.32536 5.33082 5.33982 5.34470 5.35796 5.36408 5.36769 5.37417 5.37646 5.38170 5.38684 5.39436 5.40140 5.40473 5.41294 5.41660 5.41971 5.42922 5.43090 5.43392 5.43817 5.44545 5.45208 5.45410 5.46191 5.46448 5.47002 5.47647 5.48676 5.49757 5.50423 5.50768 5.52305 5.52910 5.53808 5.54107 5.54837 5.55057 5.56041 5.56626 5.57370 5.57480 5.57954 5.58634 5.59323 5.59895 5.60068 5.60469 5.60774 5.61669 5.62002 5.63928 5.64180 5.65068 5.65477 5.66076 5.67017 5.69029 5.69556 5.70217 5.71527 5.72512 5.74382 5.74534 5.74653 5.75637 5.76451 5.77441 5.77877 5.78265 5.79590 5.81183 5.82052 5.83366 5.85310 5.86300 5.88193 5.88526 5.89122 5.90508 5.91302 5.92122 5.95853 5.96915 5.99508 6.16695 6.51323 6.53575 6.55552 6.58236 6.60907 6.62084 6.65457 6.65937 6.66919 6.67240 6.67606 6.71594 6.72835 6.76046 6.76743 6.79333 6.83419 6.87121 6.88276 6.90399 6.92556 6.93617 6.95021 6.95863 6.96616 6.97744 6.97811 6.98544 6.98645 6.99954 7.00342 7.00544 7.00893 7.01305 7.01730 7.02168 7.03405 7.04671 7.05729 7.06308 7.07021 7.07670 7.09203 7.10136 7.11354 7.12245 7.13932 7.14740 7.15081 7.16987 7.17962 7.25739 7.37527 7.38627 7.39845 7.46783 7.49636 7.69738 8.06654 8.08000 14.34159 14.34870 14.35114 14.35505 14.35842 14.37327 14.37554 14.38188 14.38617 14.38735 14.39285 14.39618 14.39721 14.39867 14.40056 14.40214 14.40457 14.41043 14.42034 14.42182 14.42376 14.42634 14.43121 14.43628 14.44079 14.44276 14.44433 14.45163 14.45704 14.46263 14.46826 14.47272 14.47525 14.47900 14.48063 14.48498 14.48583 14.49340 14.50425 14.50979 14.52028 14.53707 14.56445 14.57987 14.61230 14.65091 14.65462 14.65860 14.66059 14.66246 14.66548 14.67577 14.68433 14.68741 14.69622 14.70310 14.71547 14.73483 14.74243 14.81487 14.88750 14.98761 15.01414 15.01906 15.03767 15.04032 15.04779 15.04998 15.05507 15.05611 15.06669 15.06818 15.07534 15.08502 15.09591 16.06148 19.36417 19.37403 19.38487 19.39500 19.41099 19.41633 19.42728 19.43089 19.48862 19.50649 19.53706 19.59084 19.62879 19.64492 19.68461 49.99217 49.99540 50.00576 50.01628 50.02440 50.03395 50.03986 50.05199 50.05413 50.05723 50.08347 50.09040 50.09981 50.11381 50.23039 67.00957 67.07499 67.09982 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 49 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 H 1.432732 -0.435846 -0.498413 -0.587893 -1.221166 0.234421 0.491111 -0.681107 0.449892 -0.936624 0.427775 0.230419 0.624186 -0.678885 0.443422 -0.789987 0.509585 -0.756168 0.278259 0.469250 -0.602542 0.279921 0.319978 -0.589621 0.274481 0.312184 -0.661820 0.364452 0.306391 -0.636499 0.308700 0.337290 -0.776664 0.267195 0.561857 -0.666802 0.265895 0.377002 -0.717209 0.434642 0.277389 -0.910870 0.508905 0.425581 -0.831170 0.372629 0.434468 0.429505 0.529767 -0.00000 1.9781 2.4098 -3.0059 4.3308 -105.2472 -120.0933 -126.3356 -7.2015 6.1284 2.3473 11.9782 -2.8679 -9.1102 -7.2015 6.1284 2.3473 -6.3196 38.9120 -7.2971 3.4109 -4.6044 -64.3320 42.5442 -15.7078 -58.9207 -19.7469 -4376.7629 -2446.2530 -2295.2913 -386.9931 191.8184 0.5123 -99.2896 123.8679 22.8285 -928.6780 -907.3722 -776.2352 117.1067 -79.3586 0.0232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9488058 RMSD=2.779e-09 Dipole=1.4643026,0.317164,0.811373 Quadrupole=-8.083433,9.8833717,-1.7999386,-3.9952614,-1.2006715,-4.0990774 PG=C01 [X(B1F3H30O15)] 0 -0.1783317965 -1.7386899817 -1.2247806469 0 0.4589468427 -0.767395416 -2.0850400652 0 -1.4139218239 -2.0967440725 -1.7643945014 0 0.6726639284 -2.8849265704 -1.1849218561 0 -0.3584866426 -1.175601422 0.1016087985 0 0.0208980598 4.0420511688 -4.122825684 0 -1.4585466343 2.1049458455 1.3663268829 0 -0.023604866 4.9944016463 -0.8687055731 0 -0.1736668738 4.7836977833 -1.8186104382 0 -2.8852353123 -0.2682313841 0.6200120016 0 -3.2952313984 -0.1005893425 -0.2675653918 0 -0.5122581223 5.8012887402 -0.6837856127 0 -2.5195192362 0.8177895023 1.3775622388 0 -0.5549537203 4.0324651381 -3.3533380447 0 -0.7612118588 3.0917998191 -3.1651373904 0 -2.0658315857 1.5909630257 1.9877405014 0 -1.485721281 1.1032086637 2.6686884321 0 2.1768666593 0.2574502926 3.2878144809 0 2.851265881 0.596496865 3.8838935555 0 2.3537520332 -0.7171212836 3.1488805018 0 3.1199055205 -0.2471377215 -1.1668091926 0 2.415988334 -0.4411212933 -1.8034447249 0 3.3536950606 -1.1152179876 -0.7949782752 0 -3.4671663445 -0.0091673676 -1.9849448755 0 -3.0735245128 -0.856894892 -2.2351711675 0 -2.7897058228 0.6451556051 -2.2412640694 0 2.3405162895 -2.3094148645 2.7445296805 0 2.6734123851 -2.5237782946 1.8532890906 0 1.4004592659 -2.5677973194 2.7401914507 0 -0.6150288545 0.1760239793 3.5830399219 0 -0.6923521266 -0.7689951905 3.347560265 0 0.3469244779 0.3399395887 3.6252170859 0 -0.4574382666 -2.4173077122 2.4698886873 0 -1.0957924745 -3.1335332675 2.5468321637 0 -0.4773966332 -2.1098314037 1.5286825837 0 3.0526184283 -2.8443505817 0.0417559663 0 3.606075434 -3.603071419 -0.1700655509 0 2.1946519082 -2.9930556573 -0.4079058231 0 -1.1110710656 1.547018727 -2.2941638817 0 -0.9501824189 1.8646094915 -1.3795034549 0 -0.5161590367 0.7845339055 -2.3969885636 0 -0.4599311596 2.5889283821 0.2211161584 0 -0.2785448314 3.5269910986 -0.0346065357 0 0.3945488105 2.1205378424 0.3730611783 0 1.4887724039 0.8269021322 0.6863032048 0 1.8565753646 0.7555726876 1.590199503 0 0.2979685685 -0.4773506951 0.3169308804 0 2.2011575422 0.5633090038 0.0528084191 0 -2.0260231659 -0.6946625657 0.3986981983