Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OBF3OH CONF25 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3172,1.651,.1026;.8118,2.4555,-.18;-.9053,2.101,1.3066;-1.2438,1.8761,-.9577;-.0014,.2581,.2379;1.4772,2.7415,-2.2518;1.9213,-2.0725,2.0625;-1.3963,-3.608,-.4793;-1.3851,-3.2192,.4047;1.3313,-.8461,-1.6876;2.2367,-.4366,-1.7165;-1.7408,-2.8918,-1.0348;1.417,-1.8125,-1.4513;1.8845,2.4877,-3.0857;1.2518,1.8741,-3.4803;1.6204,-2.9888,1.9258;.6859,-2.9548,2.1498;3.5783,.5511,-1.7634;3.7004,.9206,-.8681;3.2092,1.2773,-2.2921;-.3633,.3895,-3.4369;.2754,-.1503,-2.9236;-.7202,1.0092,-2.7919;-3.7812,1.6247,.7459;-2.9841,1.8838,1.2224;-3.5162,1.7408,-.1708;-1.3275,-1.6406,1.8567;-2.2872,-1.5031,1.6985;-.8864,-1.0122,1.2558;1.3797,-3.3416,-.86;1.6145,-3.2843,.0858;.4351,-3.584,-.8458;-2.2979,-1.128,-1.6419;-1.7814,-.6019,-1.0216;-1.926,-.8834,-2.4997;1.9642,-.2043,2.1971;1.41,-.009,2.975;1.3439,-.0403,1.4618;-.3009,.2249,3.828;-.7403,-.5104,3.3697;-.5673,.9978,3.3217;3.5833,1.7127,.8219;3.2415,1.0352,1.4276;2.8121,2.2607,.6498;-3.901,-1.1356,1.0527;-3.8678,-1.4258,.1367;.5243,-.1402,-.5179;-3.9568,-.1616,.9994; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521605/Gau-2103839.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521605/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF25/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 5 5 5 6 7 7 8 8 8 10 10 10 10 11 12 13 14 14 16 16 18 18 19 21 21 24 24 24 27 27 27 28 30 30 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 29 38 47 14 16 36 9 12 32 11 13 22 47 18 33 30 15 20 17 31 19 20 42 22 23 25 26 48 28 29 40 45 31 32 34 35 37 38 43 39 40 41 43 44 46 48 1.4148 1.4135 1.4261 1.4346 1.8529 1.8431 1.0031 0.9622 0.9741 1.8736 0.9658 0.9697 1.8679 0.9941 0.9985 1.7682 1.5867 1.6667 1.9468 1.6399 0.9656 1.9621 0.9616 1.8635 0.9762 0.9711 1.8702 0.9812 0.963 0.9641 0.9612 1.8128 0.9824 0.9749 1.9778 1.7766 0.9762 0.9753 0.9635 0.9664 0.9749 0.9758 1.939 1.926 0.9714 0.9616 0.971 0.9616 0.9615 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 29 29 38 16 9 9 12 11 11 11 13 13 22 8 6 6 15 7 7 17 11 11 19 14 22 25 25 26 28 28 29 13 13 31 8 12 12 34 7 7 7 37 37 38 36 37 37 40 27 19 19 43 36 28 28 46 1 1 1 1 1 1 5 5 5 5 5 5 7 8 8 8 10 10 10 10 10 10 12 14 14 14 16 16 16 18 18 18 20 21 24 24 24 27 27 27 30 30 30 32 33 33 33 36 36 36 36 36 36 37 39 39 39 40 42 42 42 43 45 45 45 3 4 5 4 5 5 29 38 47 38 47 47 36 12 32 32 13 22 47 22 47 47 33 15 20 20 17 31 31 19 20 20 18 23 26 48 48 29 40 40 31 32 32 30 34 35 35 37 38 43 38 43 43 39 40 41 41 39 43 44 44 42 46 48 48 108.7334 106.2786 113.2804 108.2245 108.6844 111.4894 127.759 112.364 115.4614 82.6901 113.074 93.0673 162.7758 103.3564 99.3877 103.0905 109.1068 111.1868 107.5371 126.6933 107.4465 92.0933 161.7223 104.1478 95.6231 102.455 103.5456 106.7826 103.4523 107.406 98.7702 105.2999 159.7381 104.1777 102.1799 106.0101 106.2037 104.628 109.4643 88.2139 106.8039 105.01 103.5016 162.8746 98.0769 113.3333 103.1153 104.1261 95.6762 128.6072 101.9048 124.2652 90.7076 151.964 95.7958 96.3405 103.5691 158.0845 106.8718 97.46 103.1205 157.7416 104.6288 106.136 104.5385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 10 18 10 27 5 16 5 5 24 10 10 18 10 27 5 16 5 5 24 11 13 19 22 28 29 31 38 47 48 11 13 19 22 28 29 31 38 47 48 18 30 42 21 45 27 30 36 10 45 18 30 42 21 45 27 30 36 10 45 2 12 1 1 1 7 1 16 6 5 2 12 1 1 1 7 1 16 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.1463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6015 169.0681 166.1694 170.2733 178.5035 169.6816 179.322 183.0002 170.4203 185.1737 187.6379 182.0073 178.8541 171.3567 175.5118 190.6924 187.8807 180.3828 183.3203 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 2 2 2 3 3 3 4 4 4 1 1 1 29 29 29 38 38 38 1 1 38 38 47 47 1 1 1 29 29 29 47 47 47 36 36 16 16 16 9 32 9 12 13 13 22 22 47 47 11 13 47 11 11 22 22 47 47 8 8 6 6 15 7 7 17 17 11 11 20 20 11 19 25 25 26 26 29 29 40 40 28 29 13 31 12 7 38 43 7 37 38 36 36 37 41 19 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 14 16 16 16 16 18 18 18 18 18 18 24 24 24 24 27 27 27 27 27 27 30 30 33 36 36 36 36 36 36 37 37 39 39 42 42 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 16 16 36 36 36 12 12 32 32 18 18 18 18 18 18 21 21 21 30 30 30 30 30 30 33 33 15 20 20 30 30 30 30 42 42 42 42 20 20 45 45 45 45 45 45 45 45 40 40 32 32 34 37 37 37 43 43 43 39 39 40 40 43 43 29 38 47 29 38 47 29 38 47 11 13 22 11 13 22 11 13 22 28 40 28 40 28 40 7 37 43 7 37 43 7 37 43 17 31 37 38 43 33 33 30 30 19 20 19 20 19 20 23 23 23 31 32 31 32 31 32 34 35 20 18 18 13 32 13 32 43 44 43 44 14 14 28 46 28 46 46 48 46 48 39 39 8 8 35 39 39 39 42 42 42 40 41 27 27 36 36 151.5772 53.2606 -51.8089 30.6072 -67.7095 -172.7789 -88.5984 173.085 68.0155 65.79 -177.0538 -47.5351 -134.4362 -17.28 112.2387 -51.1879 65.9683 -164.513 46.2952 -62.5736 158.0161 49.1473 -112.4126 138.7186 176.5033 71.4537 -53.9486 49.385 -55.6647 178.9331 -63.1682 -168.2179 66.3799 -28.3067 80.5133 67.867 -35.9477 -131.4132 14.5207 -88.6193 -29.1191 77.0716 -90.9433 161.508 122.0138 14.4651 26.0496 -81.4991 -93.6228 124.9454 14.1986 69.5383 177.4423 -146.7508 -38.8468 -45.1363 62.7677 21.2474 129.3556 -99.1582 53.3647 -52.4944 -14.7854 -121.7882 92.2134 -14.7894 33.9802 -70.9428 135.6773 30.7543 25.2609 -85.5942 -12.2877 -120.0207 94.3667 -13.3662 63.6543 -44.7283 154.8243 46.4418 -106.9747 -2.0849 -59.9433 51.9079 116.3483 -79.5229 19.5267 118.6696 106.0025 -96.7934 8.1605 39.635 -64.7569 -50.1107 47.8613 -67.3667 34.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 592 A 916 611 2126.4891835172 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 4.82D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 38 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00212 0.00250 0.00350 0.00468 0.00488 0.00568 0.00592 0.00627 0.00702 0.00732 0.00888 0.00979 0.01025 0.01137 0.01235 0.01291 0.01455 0.01658 0.01785 0.02048 0.02188 0.02362 0.02620 0.02716 0.02808 0.02863 0.03012 0.03261 0.03664 0.03810 0.04121 0.04163 0.04238 0.04378 0.04454 0.04714 0.04762 0.04915 0.04949 0.05092 0.05144 0.05213 0.05262 0.05370 0.05476 0.05565 0.05593 0.05795 0.05888 0.06062 0.06170 0.06354 0.06420 0.06542 0.06623 0.06668 0.06849 0.06932 0.07134 0.07329 0.07511 0.07702 0.07734 0.07891 0.08505 0.08747 0.08881 0.09012 0.09271 0.09423 0.09557 0.10056 0.10341 0.10515 0.10935 0.11117 0.11834 0.12134 0.12316 0.12826 0.13027 0.13338 0.13904 0.14842 0.15245 0.15665 0.15936 0.16428 0.16783 0.17010 0.19721 0.20346 0.22488 0.24014 0.26416 0.27076 0.28119 0.30480 0.32852 0.35200 0.39657 0.40797 0.42340 0.43030 0.43916 0.45511 0.46962 0.49136 0.49801 0.50448 0.50998 0.51468 0.51619 0.51755 0.52030 0.52286 0.52380 0.53080 0.53188 0.54146 0.54321 0.54559 0.54635 0.54932 0.54995 0.55079 0.55132 0.55189 0.55254 0.55671 0.56281 0.57359 0.60006 0.64523 1.62599 1.99179 4.60236 -2.99558103e-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 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 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 2.69082 2.69142 2.72345 2.71376 3.46818 3.57615 1.89044 1.82960 1.84447 3.58751 1.83142 1.84042 3.56074 1.87353 1.87674 3.43504 3.07900 3.25100 3.60194 3.23671 1.83432 3.65826 1.83008 3.55793 1.84902 1.84284 3.55044 1.85383 1.83092 1.82971 1.82707 3.53357 1.86028 1.84842 3.76805 3.42493 1.84897 1.84703 1.83972 1.83330 1.84842 1.84572 3.65337 3.61882 1.84131 1.82899 1.84149 1.82815 1.83214 1.84829 1.90612 1.85999 1.96864 1.88069 1.90614 1.93978 2.20117 1.88571 2.00648 1.39149 2.06266 1.58628 2.77384 1.79525 1.75855 1.78804 1.91024 1.96155 1.92617 2.25793 1.83412 1.49879 2.79267 1.81701 1.71631 1.87015 1.80283 1.86089 1.84185 1.83966 1.70423 1.82744 2.77502 1.83490 1.76788 1.83375 1.82587 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0.00008 0.00021 0.00053 0.00055 -0.00029 0.00007 -0.00001 -0.00020 -0.00086 -0.00053 -0.00065 0.00012 0.00007 -0.00014 -0.00014 0.00063 0.00054 2.69092 2.69139 2.72356 2.71368 3.46808 3.57596 1.89044 1.82961 1.84448 3.58731 1.83142 1.84040 3.56066 1.87350 1.87670 3.43479 3.07912 3.25106 3.60234 3.23687 1.83431 3.65841 1.83008 3.55811 1.84900 1.84281 3.55064 1.85386 1.83094 1.82969 1.82703 3.53381 1.86035 1.84852 3.76767 3.42507 1.84897 1.84703 1.83970 1.83332 1.84843 1.84570 3.65358 3.61821 1.84136 1.82900 1.84148 1.82816 1.83216 1.84823 1.90609 1.85989 1.96870 1.88072 1.90616 1.93980 2.20125 1.88582 2.00650 1.39148 2.06255 1.58630 2.77413 1.79519 1.75869 1.78819 1.91022 1.96143 1.92586 2.25800 1.83434 1.49895 2.79249 1.81704 1.71625 1.87031 1.80276 1.86100 1.84197 1.83998 1.70418 1.82748 2.77493 1.83489 1.76792 1.83376 1.82588 1.80536 1.87133 1.52363 1.90298 1.86721 1.79053 2.80483 1.75606 2.08710 1.80352 1.79478 1.63141 2.30906 1.77492 2.13915 1.59028 2.60929 1.69714 1.69423 1.80535 2.70360 1.96506 1.71525 1.79385 2.69688 1.78261 1.90116 1.80528 2.89433 2.99458 2.87528 2.90382 2.88984 3.16026 2.94463 3.14450 3.24153 2.89922 3.24973 3.29688 3.18183 3.11496 2.95603 3.08037 3.35347 3.26161 3.21949 3.24574 2.54239 0.96601 -0.77531 0.41949 -1.15690 -2.89821 -1.65318 3.05362 1.31230 1.06264 3.12398 -0.89999 -2.28918 -0.22784 2.03138 -0.89434 1.16700 -2.85696 0.92508 -0.93544 2.75417 0.89364 -2.04427 2.37839 2.96600 1.15978 -0.99728 0.79376 -1.01246 3.11367 -1.26832 -3.07454 1.05159 -0.62015 1.31655 1.36882 -0.42595 -2.07844 0.44073 -1.37926 -0.46975 1.37856 -1.51324 2.92123 2.06907 0.22036 0.50823 -1.34048 -1.65735 2.02817 0.23709 1.28280 -3.11307 -2.33604 -0.44872 -0.74996 1.13736 0.32393 2.28042 -1.80702 0.83370 -1.04503 -0.36265 -2.26352 1.51133 -0.38954 0.61608 -1.22104 2.34635 0.50922 0.53104 -1.35772 -0.17045 -1.99012 1.65101 -0.16865 0.91842 -0.93893 2.45598 0.59862 -1.88502 -0.08321 -1.18966 0.81192 2.16590 -1.37839 0.30323 2.03047 1.87184 -1.62535 0.20123 0.76688 -1.05849 -0.87058 0.85883 -1.29733 0.53053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.000901 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.315110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 5 5 5 6 7 7 8 8 8 10 10 10 10 11 12 13 14 14 16 16 18 18 19 21 21 24 24 24 27 27 27 28 30 30 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 29 38 47 14 16 36 9 12 32 11 13 22 47 18 33 30 15 20 17 31 19 20 42 22 23 25 26 48 28 29 40 45 31 32 34 35 37 38 43 39 40 41 43 44 46 48 1.4239 1.4242 1.4412 1.4361 1.8353 1.8924 1.0004 0.9682 0.9761 1.8984 0.9691 0.9739 1.8843 0.9914 0.9931 1.8177 1.6293 1.7204 1.9061 1.7128 0.9707 1.9359 0.9684 1.8828 0.9785 0.9752 1.8788 0.981 0.9689 0.9682 0.9668 1.8699 0.9844 0.9781 1.994 1.8124 0.9784 0.9774 0.9735 0.9701 0.9781 0.9767 1.9333 1.915 0.9744 0.9679 0.9745 0.9674 0.9695 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 29 29 38 16 9 9 12 11 11 11 13 13 22 8 6 6 15 7 7 17 11 11 19 14 22 25 25 26 28 28 29 13 13 31 8 12 12 34 7 7 7 37 37 38 36 37 37 40 27 19 19 43 36 28 28 46 1 1 1 1 1 1 5 5 5 5 5 5 7 8 8 8 10 10 10 10 10 10 12 14 14 14 16 16 16 18 18 18 20 21 24 24 24 27 27 27 30 30 30 32 33 33 33 36 36 36 36 36 36 37 39 39 39 40 42 42 42 43 45 45 45 3 4 5 4 5 5 29 38 47 38 47 47 36 12 32 32 13 22 47 22 47 47 33 15 20 20 17 31 31 19 20 20 18 23 26 48 48 29 40 40 31 32 32 30 34 35 35 37 38 43 38 43 43 39 40 41 41 39 43 44 44 42 46 48 48 109.2129 106.5698 112.795 107.7553 109.2137 111.1413 126.1178 108.0434 114.9629 79.7264 118.1819 90.8869 158.9295 102.8602 100.7574 102.4474 109.4489 112.3886 110.3615 129.37 105.0872 85.8743 160.0081 104.1071 98.3372 107.1515 103.2944 106.6211 105.53 105.4047 97.6453 104.7044 158.9967 105.1321 101.2922 105.0664 104.6146 103.4267 107.2225 87.3165 109.0244 106.9969 102.5956 160.691 100.6259 119.5925 103.3354 102.8348 93.4768 132.2932 101.6965 122.5646 91.1245 149.4916 97.2388 97.0723 103.4366 154.9014 112.596 98.2787 102.7818 154.5142 102.1447 108.9216 103.4357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 18 10 27 5 16 5 5 24 10 10 18 10 27 5 16 5 5 11 13 19 22 28 29 31 38 47 48 11 13 19 22 28 29 31 38 47 18 30 42 21 45 27 30 36 10 45 18 30 42 21 45 27 30 36 10 2 12 1 1 1 7 1 16 6 5 2 12 1 1 1 7 1 16 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5706 164.7643 166.3675 165.581 181.0557 168.7396 180.1695 185.7211 166.1313 186.2012 188.8928 182.2893 178.458 169.3782 176.4784 192.1348 186.8601 184.4631 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 2 2 2 3 3 3 4 4 4 1 1 1 29 29 29 38 38 38 1 1 38 38 47 47 1 1 1 29 29 29 47 47 47 36 36 16 16 16 9 32 9 12 13 13 22 22 47 47 11 13 47 11 11 22 22 47 47 8 8 6 6 15 7 7 17 17 11 11 20 20 11 19 25 25 26 26 29 29 40 40 28 29 13 31 12 7 38 43 7 37 38 36 36 37 41 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 14 16 16 16 16 18 18 18 18 18 18 24 24 24 24 27 27 27 27 27 27 30 30 33 36 36 36 36 36 36 37 37 39 39 42 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 16 16 36 36 36 12 12 32 32 18 18 18 18 18 18 21 21 21 30 30 30 30 30 30 33 33 15 20 20 30 30 30 30 42 42 42 42 20 20 45 45 45 45 45 45 45 45 40 40 32 32 34 37 37 37 43 43 43 39 39 40 40 43 29 38 47 29 38 47 29 38 47 11 13 22 11 13 22 11 13 22 28 40 28 40 28 40 7 37 43 7 37 43 7 37 43 17 31 37 38 43 33 33 30 30 19 20 19 20 19 20 23 23 23 31 32 31 32 31 32 34 35 20 18 18 13 32 13 32 43 44 43 44 14 14 28 46 28 46 46 48 46 48 39 39 8 8 35 39 39 39 42 42 42 40 41 27 27 36 145.6797 55.3645 -44.4002 24.0467 -66.2685 -166.0332 -94.7048 174.9801 75.2153 60.8745 178.9836 -51.5799 -131.162 -13.0529 116.3836 -51.2437 66.8655 -163.6981 53.0166 -53.5886 157.8045 51.1992 -117.1331 136.2617 169.9357 66.4434 -57.149 45.4789 -58.0134 178.3942 -72.6777 -176.17 60.2376 -35.5503 75.4055 78.4585 -24.3768 -119.0717 25.2395 -79.0284 -26.8892 79.0099 -86.7084 167.3735 118.5349 12.6167 29.112 -76.8062 -94.9857 116.1677 13.5732 73.5113 -178.3447 -133.8253 -25.6813 -42.9731 65.1708 18.558 130.6703 -103.5343 47.7596 -59.8801 -20.7761 -129.7074 86.5983 -22.333 35.2972 -69.9701 134.4374 29.1701 30.4458 -77.7533 -9.7543 -114.0257 94.6074 -9.664 52.622 -53.8007 140.7347 34.312 -108.0083 -4.7795 -68.1925 46.4884 124.1138 -78.9803 17.3745 116.3492 107.298 -93.0955 11.5671 43.9323 -60.6513 -49.8726 49.2153 -74.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0608642407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.2383652 0.2020366 0.1853777 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= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 4.28D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 8.64315785e-01 -1.33951794e+00 2.18456149e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 0.002015121 -0.002984866 0.001207630 0.009214649 0.002791523 -0.002178316 -0.006048890 0.000675032 0.007809442 -0.007467504 -0.001463179 -0.007301733 -0.000199507 -0.005598342 0.000761225 -0.002994360 0.001475859 0.005540288 0.001031596 0.003710378 0.001374805 0.001985124 -0.003698356 -0.001748022 -0.000462104 0.002237908 0.004555221 0.001094353 -0.001237686 -0.002558283 -0.000113469 -0.001384705 -0.000270511 -0.002401309 0.002921043 -0.001833211 0.000587630 0.001403507 -0.000826755 0.004902353 -0.000350040 -0.001143402 -0.003542382 -0.002554792 -0.002434985 0.002386831 -0.003370454 -0.002378632 -0.004650488 0.000788791 0.001529157 0.001406065 -0.001983220 -0.000800592 0.001401028 0.001457918 0.002236310 -0.000475801 0.002823045 -0.001951265 -0.000229689 -0.000696252 -0.002260521 0.001417579 -0.001346541 0.001038076 -0.002208429 0.003576169 0.003888611 -0.003183691 -0.002030264 0.001626564 0.005480992 0.002155111 0.002145727 0.002061727 0.001211438 -0.004622353 0.002032771 -0.003814275 0.001985245 -0.000713356 0.000061947 0.000483472 0.001878325 0.003822593 -0.002541241 0.001481407 -0.001286553 -0.001756193 0.000798166 -0.000701595 0.002338739 -0.002116673 -0.001420512 0.000148975 -0.002885155 -0.004710811 0.001724859 0.003371577 0.004692216 0.003468773 0.001314659 0.001666480 -0.003776688 0.003932099 -0.001122056 0.000003481 -0.000540861 0.000311088 0.002311424 -0.003807908 0.001444609 -0.003087338 0.003320278 -0.000588307 0.002604041 -0.002331207 -0.003146970 -0.001880975 -0.001715082 0.004390477 -0.003019358 0.004037740 -0.001127307 -0.002411617 -0.001408696 -0.002403378 0.003323669 -0.005227903 0.002970405 -0.001002503 0.000431410 -0.002153058 0.003141187 -0.000110141 -0.000928794 -0.004507516 -0.001627859 0.002728521 0.001522635 -0.001121016 0.002786255 -0.000477545 0.009214649 0.002840416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.38907506886 -1471.38907743899 -0.000002370130 -1471.38907738832 0.000000050669 -1471.38907749852 -0.000000110203 -1471.38907749922 -0.000000000692 -1471.38907749929 -0.000000000077 -1471.38907749943 -0.000000000134 -1471.38907750 7 1.466807411721e+03 -7.808877550892e+03 2.718511823999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80908.100S Tue Nov 5 19:26:41 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.117449 -0.404984 -0.445170 -0.529201 -1.223580 0.279685 0.351265 -0.632819 0.309537 -1.084707 0.494767 0.328847 0.511060 -0.561763 0.272907 -0.615514 0.268672 -0.706182 0.373736 0.332528 -0.619579 0.377109 0.262925 -0.563038 0.289010 0.272248 -0.937800 0.494794 0.409996 -0.731395 0.378299 0.364185 -0.652852 0.327285 0.311202 -0.799752 0.370357 0.382287 -0.592207 0.353350 0.272260 -0.573639 0.331106 0.249179 -0.684252 0.285518 0.582249 0.404619 -1.00000 -24.57431 -24.57161 -24.57160 -19.05976 -19.05285 -19.04306 -19.04227 -19.04026 -19.03886 -19.03874 -19.03871 -19.03657 -19.03169 -19.03118 -19.02895 -19.02784 -19.01854 -19.01580 -6.78338 -1.12596 -1.08487 -1.08094 -0.95437 -0.94541 -0.94440 -0.93648 -0.93445 -0.93054 -0.92609 -0.92429 -0.92364 -0.92113 -0.91906 -0.91727 -0.90985 -0.90325 -0.89588 -0.50554 -0.46998 -0.46636 -0.45995 -0.45770 -0.45482 -0.45192 -0.44789 -0.44641 -0.44471 -0.44261 -0.43957 -0.43291 -0.43129 -0.42823 -0.42317 -0.42253 -0.42069 -0.37236 -0.36304 -0.35679 -0.34995 -0.33836 -0.33413 -0.33338 -0.33116 -0.32706 -0.32224 -0.31934 -0.31371 -0.31115 -0.30716 -0.30471 -0.30225 -0.29528 -0.29306 -0.29064 -0.28703 -0.27417 -0.25478 -0.24807 -0.24674 -0.24341 -0.23959 -0.23864 -0.23730 -0.23380 -0.23229 -0.23062 -0.22781 -0.22631 -0.22413 -0.21431 -0.21032 0.06865 0.09692 0.09911 0.10273 0.13833 0.14105 0.14723 0.14976 0.15233 0.17720 0.18507 0.18799 0.18940 0.19100 0.19313 0.19550 0.19969 0.21739 0.22241 0.22667 0.22948 0.23218 0.23299 0.23494 0.24075 0.24167 0.24585 0.24856 0.25060 0.25819 0.25939 0.26397 0.26815 0.27178 0.27647 0.27789 0.28223 0.28588 0.28795 0.29436 0.29649 0.29960 0.30325 0.30373 0.30700 0.30882 0.31041 0.31387 0.31536 0.31627 0.31818 0.32253 0.32686 0.32712 0.33006 0.33190 0.33534 0.33798 0.34315 0.34467 0.34772 0.35019 0.35166 0.35488 0.35777 0.36138 0.36575 0.36747 0.37154 0.37511 0.38044 0.38667 0.39171 0.40054 0.40599 0.41572 0.42292 0.42755 0.43143 0.43595 0.44266 0.44729 0.45725 0.46088 0.47127 0.47787 0.48977 0.49272 0.50491 0.50726 0.51293 0.51855 0.53483 0.54828 0.55074 0.55653 0.56044 0.57000 0.57843 0.57960 0.58730 0.59377 0.60355 0.60848 0.61058 0.61801 0.62461 0.62655 0.63295 0.63447 0.63796 0.64304 0.64801 0.65135 0.65504 0.66392 0.66598 0.67375 0.67810 0.68228 0.68767 0.69802 0.70048 0.70546 0.71069 0.72188 0.73020 0.73317 0.73616 0.74041 0.74836 0.74873 0.76616 0.77111 0.78259 0.79075 0.80237 0.80531 0.82369 0.83914 0.86477 0.94569 1.01906 1.02893 1.03498 1.04250 1.05008 1.06017 1.06136 1.07019 1.07327 1.07806 1.08022 1.09192 1.09333 1.09906 1.10658 1.10942 1.11344 1.11654 1.12136 1.12560 1.12781 1.13114 1.13613 1.14010 1.14272 1.14893 1.15516 1.15948 1.16933 1.17165 1.18228 1.18587 1.19269 1.19656 1.19964 1.20521 1.21453 1.22450 1.23525 1.23828 1.23925 1.26275 1.27594 1.28584 1.29054 1.31245 1.32455 1.33314 1.34985 1.35570 1.35911 1.37116 1.37901 1.38389 1.38854 1.39278 1.39784 1.40442 1.41507 1.42094 1.42469 1.43465 1.44439 1.44845 1.45469 1.45850 1.46662 1.47253 1.47845 1.47947 1.48630 1.48893 1.49417 1.50259 1.51254 1.51385 1.52127 1.52700 1.53125 1.53912 1.54355 1.54984 1.55625 1.56066 1.56788 1.57457 1.58555 1.60140 1.60321 1.61417 1.62251 1.63062 1.63669 1.64993 1.65524 1.66122 1.67049 1.67688 1.68574 1.68781 1.69983 1.70749 1.72015 1.73344 1.74557 1.74686 1.75820 1.76433 1.77241 1.78331 1.79059 1.79618 1.80702 1.81319 1.82119 1.83261 1.84282 1.84751 1.85360 1.86065 1.87955 1.88049 1.88629 1.89361 1.89891 1.91007 1.91261 1.91590 1.95230 1.96671 1.99760 2.02630 2.14079 2.15780 2.16334 2.17894 2.18887 2.22275 2.22976 2.23222 2.24586 2.26022 2.26992 2.27763 2.29559 2.31138 2.31751 2.33258 2.34833 2.35358 2.35882 2.36653 2.37454 2.39467 2.39883 2.40861 2.41650 2.43340 2.44863 2.45680 2.46686 2.49696 2.51219 2.52848 2.53963 2.56679 2.58838 2.66053 2.67373 2.67611 2.68749 2.69685 2.70534 2.71966 2.73625 2.76469 2.77336 2.79007 2.79070 2.80444 2.80617 2.81710 2.82735 2.82764 2.83347 2.85256 2.85968 2.88361 2.88744 2.91257 2.94851 2.95424 2.96722 3.00191 3.02557 3.07893 3.15101 3.17226 3.17827 3.18641 3.19002 3.19118 3.19317 3.19769 3.20141 3.20644 3.20777 3.21129 3.21559 3.21953 3.22615 3.23090 3.23521 3.23614 3.24149 3.24281 3.24631 3.25308 3.25569 3.25919 3.26556 3.26768 3.27388 3.28183 3.28994 3.30742 3.32754 3.39229 3.40500 3.41470 3.42681 3.43091 3.43827 3.44149 3.44476 3.45579 3.46225 3.46674 3.48372 3.49060 3.53129 3.66488 3.75943 3.77393 3.77689 3.78852 3.79401 3.79658 3.80725 3.81036 3.82797 3.83101 3.86004 3.86845 3.88582 3.89491 3.89645 3.90453 3.91305 3.92601 3.92786 3.96116 3.97642 3.98668 3.99358 3.99716 4.00646 4.00869 4.01247 4.01497 4.01745 4.01930 4.02784 4.03431 4.03607 4.04233 4.07217 4.08797 4.11413 4.12184 4.18323 4.28991 4.31408 4.48937 4.73411 4.75536 5.10294 5.10924 5.11891 5.12061 5.12760 5.13304 5.13935 5.14678 5.15957 5.16108 5.16598 5.21940 5.24271 5.26196 5.34538 5.44998 5.46792 5.46864 5.48142 5.49400 5.49686 5.51135 5.52673 5.53226 5.55295 5.55485 5.57541 5.58339 5.59030 5.62945 5.66946 5.73201 5.73334 5.74223 5.74486 5.74551 5.76134 5.76443 5.79139 5.79596 5.79925 5.81226 5.81683 5.87253 5.90411 6.48036 6.50012 6.51659 6.54074 6.58243 6.59248 6.66173 6.72633 6.76026 14.69431 49.97710 49.98249 49.99293 49.99619 50.00089 50.00889 50.01262 50.01412 50.02413 50.03551 50.03908 50.04503 50.05551 50.08703 50.09984 66.93660 66.93943 66.96766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.223972 -0.416798 -0.459979 -0.541669 -1.289940 0.278906 0.337949 -0.612216 0.284123 -1.014154 0.464520 0.331748 0.486841 -0.571945 0.274845 -0.629741 0.292918 -0.685692 0.361728 0.333024 -0.622253 0.373370 0.265976 -0.559465 0.281798 0.274333 -0.880907 0.458106 0.397453 -0.700636 0.361395 0.351154 -0.710884 0.368291 0.318506 -0.780453 0.368699 0.369968 -0.602470 0.342188 0.285218 -0.578393 0.329368 0.250144 -0.682077 0.304963 0.581005 0.387164 -1.00000 5.95327674e-01 -1.39688701e+00 1.72859422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5132 -3.5505 0.4394 3.8845 -184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790 -15.8651 2.6501 13.2151 1.6622 -1.0443 3.8790 46.4628 -73.4620 -12.6502 -20.5320 4.2035 16.6459 -3.1438 -35.4037 21.3369 19.5316 -4796.0592 -3294.1577 -2599.4403 133.3143 60.2708 3.4634 88.7199 -47.0099 -26.5323 -1316.3845 -1197.4471 -954.2608 -10.4657 -38.3173 -59.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1471.3890775 2.031E-9 1.875E-5 -6.0337515,-0.0697859,6.1035374,-3.002984,8.4385084,3.6278119 C01 [X(B1F3H29O15)] -1.2332048 0.8992767 0.0780765 0.000017563 -0.000020661 0.000041533 -0.000014360 0.000021160 0.000003406 0.000003932 -0.000002210 -0.000012758 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3454,1.5618,.1155;.8001,2.3663,-.1452;-.9265,1.9606,1.3532;-1.2958,1.8493,-.9291;-.0405,.1594,.1667;1.3519,2.7034,-2.0601;1.8049,-2.1081,2.1664;-1.3781,-3.6928,-.4574;-1.3887,-3.34,.4452;1.4191,-.862,-1.761;2.3209,-.4544,-1.8218;-1.7183,-2.9484,-.9852;1.5045,-1.8162,-1.4994;1.7361,2.5201,-2.9297;1.0768,1.9566,-3.3656;1.4209,-2.9903,2.0022;.475,-2.854,2.1587;3.6421,.6451,-1.8929;3.7567,.9731,-.9782;3.184,1.3684,-2.3596;-.4536,.4874,-3.3112;.2272,-.0772,-2.8869;-.791,1.0537,-2.6011;-3.686,1.7252,.7141;-2.922,1.9497,1.2649;-3.3194,1.8381,-.1733;-1.289,-1.6994,1.8679;-2.2454,-1.558,1.6826;-.8448,-1.0837,1.2511;1.408,-3.3792,-.8056;1.5846,-3.3134,.1546;.4681,-3.6458,-.8316;-2.1385,-1.1619,-1.4997;-1.5322,-.6622,-.9248;-1.9081,-.853,-2.3901;1.9463,-.2152,2.1964;1.3915,.032,2.963;1.3224,-.0975,1.4542;-.3437,.3356,3.7143;-.7806,-.4483,3.3349;-.6081,1.0509,3.1183;3.4818,1.684,.7391;3.2033,1.0085,1.3838;2.6599,2.1625,.5618;-3.7942,-1.0946,.8633;-3.5884,-1.2587,-.0698;.5633,-.1682,-.5606;-3.8971,-.1229,.9058; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OBF3OH CONF25 gas EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3454,1.5618,.1155;.8001,2.3663,-.1452;-.9265,1.9606,1.3532;-1.2958,1.8493,-.9291;-.0405,.1594,.1667;1.3519,2.7034,-2.0601;1.8049,-2.1081,2.1664;-1.3781,-3.6928,-.4574;-1.3887,-3.34,.4452;1.4191,-.862,-1.761;2.3209,-.4544,-1.8218;-1.7183,-2.9484,-.9852;1.5045,-1.8162,-1.4994;1.7361,2.5201,-2.9297;1.0768,1.9566,-3.3656;1.4209,-2.9903,2.0022;.4749,-2.854,2.1587;3.6421,.6451,-1.8928;3.7567,.9731,-.9782;3.184,1.3684,-2.3596;-.4536,.4874,-3.3112;.2272,-.0772,-2.8869;-.791,1.0537,-2.6012;-3.686,1.7252,.7141;-2.922,1.9497,1.2649;-3.3194,1.8381,-.1733;-1.289,-1.6994,1.8679;-2.2454,-1.558,1.6826;-.8448,-1.0837,1.2511;1.408,-3.3792,-.8056;1.5846,-3.3134,.1546;.4681,-3.6458,-.8316;-2.1385,-1.1619,-1.4997;-1.5322,-.6622,-.9248;-1.9081,-.853,-2.3901;1.9463,-.2152,2.1964;1.3915,.032,2.963;1.3224,-.0975,1.4542;-.3437,.3356,3.7143;-.7806,-.4483,3.3349;-.6081,1.0509,3.1183;3.4818,1.684,.7391;3.2033,1.0085,1.3838;2.6599,2.1625,.5618;-3.7942,-1.0946,.8633;-3.5884,-1.2587,-.0698;.5633,-.1682,-.5606;-3.8971,-.1229,.9058; Optimization 14H2OBF3OH CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF25/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 1 1 1 1 5 5 5 6 7 7 8 8 8 10 10 10 10 11 12 13 14 14 16 16 18 18 19 21 21 24 24 24 27 27 27 28 30 30 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 29 38 47 14 16 36 9 12 32 11 13 22 47 18 33 30 15 20 17 31 19 20 42 22 23 25 26 48 28 29 40 45 31 32 34 35 37 38 43 39 40 41 43 44 46 48 1.4239 1.4242 1.4412 1.4361 1.8353 1.8924 1.0004 0.9682 0.9761 1.8984 0.9691 0.9739 1.8843 0.9914 0.9931 1.8177 1.6293 1.7204 1.9061 1.7128 0.9707 1.9359 0.9684 1.8828 0.9785 0.9752 1.8788 0.981 0.9689 0.9682 0.9668 1.8699 0.9844 0.9781 1.994 1.8124 0.9784 0.9774 0.9735 0.9701 0.9781 0.9767 1.9333 1.915 0.9744 0.9679 0.9745 0.9674 0.9695 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 4 1 1 1 29 29 38 16 9 9 12 11 11 11 13 13 22 8 6 6 15 7 7 17 11 11 19 14 22 25 25 26 28 28 29 13 13 31 8 12 12 34 7 7 7 37 37 38 36 37 37 40 27 19 19 43 36 28 28 46 1 1 1 1 1 1 5 5 5 5 5 5 7 8 8 8 10 10 10 10 10 10 12 14 14 14 16 16 16 18 18 18 20 21 24 24 24 27 27 27 30 30 30 32 33 33 33 36 36 36 36 36 36 37 39 39 39 40 42 42 42 43 45 45 45 3 4 5 4 5 5 29 38 47 38 47 47 36 12 32 32 13 22 47 22 47 47 33 15 20 20 17 31 31 19 20 20 18 23 26 48 48 29 40 40 31 32 32 30 34 35 35 37 38 43 38 43 43 39 40 41 41 39 43 44 44 42 46 48 48 109.2129 106.5698 112.795 107.7553 109.2137 111.1413 126.1178 108.0434 114.9629 79.7264 118.1819 90.8869 158.9295 102.8602 100.7574 102.4474 109.4489 112.3886 110.3615 129.37 105.0872 85.8743 160.0081 104.1071 98.3372 107.1515 103.2944 106.6211 105.53 105.4047 97.6453 104.7044 158.9967 105.1321 101.2922 105.0664 104.6146 103.4267 107.2225 87.3165 109.0244 106.9969 102.5956 160.691 100.6259 119.5925 103.3354 102.8348 93.4768 132.2932 101.6965 122.5646 91.1245 149.4916 97.2388 97.0723 103.4366 154.9014 112.596 98.2787 102.7818 154.5142 102.1447 108.9216 103.4357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 10 18 10 27 5 16 5 5 24 10 10 18 10 27 5 16 5 5 24 11 13 19 22 28 29 31 38 47 48 11 13 19 22 28 29 31 38 47 48 18 30 42 21 45 27 30 36 10 45 18 30 42 21 45 27 30 36 10 45 2 12 1 1 1 7 1 16 6 5 2 12 1 1 1 7 1 16 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5706 164.7643 166.3675 165.581 181.0557 168.7396 180.1695 185.7211 166.1313 186.2012 188.8928 182.2893 178.458 169.3782 176.4784 192.1348 186.8601 184.4631 185.9628 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 2 2 2 3 3 3 4 4 4 1 1 1 29 29 29 38 38 38 1 1 38 38 47 47 1 1 1 29 29 29 47 47 47 36 36 16 16 16 9 32 9 12 13 13 22 22 47 47 11 13 47 11 11 22 22 47 47 8 8 6 6 15 7 7 17 17 11 11 20 20 11 19 25 25 26 26 29 29 40 40 28 29 13 31 12 7 38 43 7 37 38 36 36 37 41 19 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 14 16 16 16 16 18 18 18 18 18 18 24 24 24 24 27 27 27 27 27 27 30 30 33 36 36 36 36 36 36 37 37 39 39 42 42 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 27 27 27 27 27 27 36 36 36 36 36 36 36 36 36 16 16 36 36 36 12 12 32 32 18 18 18 18 18 18 21 21 21 30 30 30 30 30 30 33 33 15 20 20 30 30 30 30 42 42 42 42 20 20 45 45 45 45 45 45 45 45 40 40 32 32 34 37 37 37 43 43 43 39 39 40 40 43 43 29 38 47 29 38 47 29 38 47 11 13 22 11 13 22 11 13 22 28 40 28 40 28 40 7 37 43 7 37 43 7 37 43 17 31 37 38 43 33 33 30 30 19 20 19 20 19 20 23 23 23 31 32 31 32 31 32 34 35 20 18 18 13 32 13 32 43 44 43 44 14 14 28 46 28 46 46 48 46 48 39 39 8 8 35 39 39 39 42 42 42 40 41 27 27 36 36 145.6797 55.3645 -44.4002 24.0467 -66.2685 -166.0332 -94.7048 174.9801 75.2153 60.8745 178.9836 -51.5799 -131.162 -13.0529 116.3836 -51.2437 66.8655 -163.6981 53.0166 -53.5886 157.8045 51.1992 -117.1331 136.2617 169.9357 66.4434 -57.149 45.4789 -58.0134 178.3942 -72.6777 -176.17 60.2376 -35.5503 75.4055 78.4585 -24.3768 -119.0717 25.2395 -79.0284 -26.8892 79.0099 -86.7084 167.3735 118.5349 12.6167 29.112 -76.8062 -94.9857 116.1677 13.5732 73.5113 -178.3447 -133.8253 -25.6813 -42.9731 65.1708 18.558 130.6703 -103.5343 47.7596 -59.8801 -20.7761 -129.7074 86.5983 -22.333 35.2972 -69.9701 134.4374 29.1701 30.4458 -77.7533 -9.7543 -114.0257 94.6074 -9.664 52.622 -53.8007 140.7347 34.312 -108.0083 -4.7795 -68.1925 46.4884 124.1138 -78.9803 17.3745 116.3492 107.298 -93.0955 11.5671 43.9323 -60.6513 -49.8726 49.2153 -74.3678 30.3665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00061 0.00079 0.00083 0.00090 0.00100 0.00107 0.00158 0.00200 0.00226 0.00292 0.00319 0.00375 0.00388 0.00439 0.00469 0.00521 0.00554 0.00571 0.00618 0.00642 0.00652 0.00717 0.00768 0.00787 0.00863 0.00942 0.00963 0.01007 0.01011 0.01083 0.01134 0.01145 0.01209 0.01262 0.01267 0.01316 0.01364 0.01388 0.01455 0.01497 0.01506 0.01513 0.01637 0.01681 0.01756 0.01780 0.01826 0.01892 0.01926 0.01992 0.02064 0.02087 0.02139 0.02182 0.02225 0.02284 0.02367 0.02425 0.02548 0.02628 0.02712 0.02827 0.02981 0.03004 0.03053 0.03371 0.03535 0.04029 0.04149 0.04290 0.04383 0.04859 0.05052 0.05306 0.05701 0.06041 0.06634 0.07024 0.07350 0.07750 0.08023 0.08502 0.08914 0.09097 0.09231 0.09787 0.10277 0.10820 0.10905 0.11860 0.12052 0.14257 0.17109 0.18445 0.18847 0.20429 0.22339 0.24262 0.25418 0.27842 0.29536 0.36715 0.38237 0.38792 0.39619 0.41778 0.43103 0.44671 0.45564 0.45908 0.46983 0.47166 0.47542 0.47822 0.48243 0.48429 0.48611 0.48774 0.48896 0.48981 0.49644 0.50047 0.50393 0.50597 0.50735 0.50881 0.51125 0.51314 0.51343 0.51636 0.52055 0.52317 0.54068 0.64650 1.36802 1.81843 2.16648 Angle between quadratic step and forces= 72.91 degrees. 1 2 3 0.00144400 0.00000287 0.00000000 0.00000199 0.00000029 0.00000029 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 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 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 2.69082 2.69142 2.72345 2.71376 3.46818 3.57615 1.89044 1.82960 1.84447 3.58751 1.83142 1.84042 3.56074 1.87353 1.87674 3.43504 3.07900 3.25100 3.60194 3.23671 1.83432 3.65826 1.83008 3.55793 1.84902 1.84284 3.55044 1.85383 1.83092 1.82971 1.82707 3.53357 1.86028 1.84842 3.76805 3.42493 1.84897 1.84703 1.83972 1.83330 1.84842 1.84572 3.65337 3.61882 1.84131 1.82899 1.84149 1.82815 1.83214 1.84829 1.90612 1.85999 1.96864 1.88069 1.90614 1.93978 2.20117 1.88571 2.00648 1.39149 2.06266 1.58628 2.77384 1.79525 1.75855 1.78804 1.91024 1.96155 1.92617 2.25793 1.83412 1.49879 2.79267 1.81701 1.71631 1.87015 1.80283 1.86089 1.84185 1.83966 1.70423 1.82744 2.77502 1.83490 1.76788 1.83375 1.82587 1.80514 1.87139 1.52396 1.90283 1.86745 1.79063 2.80459 1.75625 2.08728 1.80354 1.79481 1.63148 2.30895 1.77494 2.13916 1.59042 2.60912 1.69714 1.69423 1.80531 2.70354 1.96517 1.71529 1.79388 2.69678 1.78276 1.90104 1.80529 2.89415 2.99447 2.87568 2.90366 2.88993 3.16002 2.94506 3.14455 3.24145 2.89954 3.24982 3.29680 3.18155 3.11468 2.95621 3.08013 3.35339 3.26132 3.21949 3.24566 2.54259 0.96629 -0.77493 0.41969 -1.15660 -2.89783 -1.65291 3.05398 1.31275 1.06246 3.12385 -0.90024 -2.28921 -0.22782 2.03128 -0.89437 1.16702 -2.85707 0.92531 -0.93530 2.75421 0.89360 -2.04436 2.37821 2.96594 1.15966 -0.99744 0.79376 -1.01252 3.11357 -1.26847 -3.07475 1.05134 -0.62047 1.31607 1.36936 -0.42546 -2.07819 0.44051 -1.37930 -0.46930 1.37898 -1.51335 2.92122 2.06882 0.22020 0.50810 -1.34052 -1.65781 2.02751 0.23690 1.28301 -3.11270 -2.33569 -0.44822 -0.75002 1.13745 0.32390 2.28063 -1.80701 0.83356 -1.04510 -0.36261 -2.26382 1.51143 -0.38978 0.61605 -1.22121 2.34638 0.50911 0.53138 -1.35705 -0.17024 -1.99012 1.65121 -0.16867 0.91843 -0.93900 2.45628 0.59886 -1.88510 -0.08342 -1.19018 0.81138 2.16619 -1.37847 0.30324 2.03068 1.87270 -1.62482 0.20188 0.76676 -1.05856 -0.87044 0.85897 -1.29796 0.52999 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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5.289346 4.421474 4.791999 3.325820 2.426205 3.760761 5.973925 5.317364 5.642376 6.958762 6.198269 6.757079 5.267581 6.030318 4.558676 5.221875 4.775951 5.835427 6.446694 5.526851 6.620674 1.933282 2.594229 2.183040 4.297051 4.669101 4.187689 0.974473 0.000000 3.097074 1.999984 3.678145 4.238928 3.385299 2.979541 4.641508 7.185276 6.832362 4.010217 3.555935 6.905256 4.627454 3.629258 4.239416 5.491847 5.699915 3.048383 2.233662 3.072482 5.244058 4.777797 4.810658 6.362742 5.629948 6.033000 5.675652 6.257799 4.826498 5.843526 5.595263 6.362547 6.190757 5.269011 6.218740 2.972230 3.451554 2.773491 4.721912 5.132563 4.295408 0.967416 1.517440 0.000000 4.416955 5.839759 4.218760 4.256822 4.018474 7.032341 5.837454 3.785878 3.317059 5.841203 6.709231 3.341144 5.846328 7.618184 7.135791 5.664620 4.795782 8.119209 8.042574 8.071504 5.575699 5.591994 5.063224 2.825751 3.192100 3.146505 2.766056 1.812396 2.974848 5.921817 5.861513 5.248674 2.886136 2.915588 3.768281 5.958551 5.706950 5.246276 4.698948 3.950794 4.454168 7.789500 7.325211 7.235621 0.000000 4.301868 5.692574 4.412977 3.956439 3.828101 6.638243 5.900002 3.310694 3.071688 5.300222 6.215740 2.681495 5.319022 7.127976 6.554679 5.690700 4.901225 7.695948 7.730235 7.616439 4.835486 4.887762 4.424892 3.086672 3.538236 3.110158 3.039070 2.228030 3.050062 5.477400 5.570637 4.767957 2.038666 2.305302 2.893330 6.071034 5.971825 5.271334 5.233504 4.486966 4.937657 7.700722 7.306136 7.151478 0.969529 0.000000 2.067755 2.579201 3.226974 2.768076 1.000379 3.334153 3.569569 4.025277 3.857735 1.629335 2.182150 3.621557 2.117404 3.770239 3.556143 3.907371 3.823130 3.451885 3.416875 3.530715 3.004957 2.352184 2.736948 4.823487 4.468155 4.387486 3.416574 3.853906 2.470462 3.329329 3.383356 3.489528 3.028042 2.183565 3.150182 3.084782 3.625145 2.154206 4.398969 4.130344 4.048749 3.692896 3.483502 3.329754 4.676895 4.320446 0.000000 4.009604 5.418911 3.655890 3.744664 3.936926 6.658591 6.167951 4.576959 4.105337 5.993346 6.798013 4.038205 6.150605 7.309521 6.878108 6.140442 5.305077 8.078484 7.958120 7.939092 5.478419 5.603240 4.830167 1.869887 2.318447 2.311618 3.195802 2.321865 3.218558 6.455773 6.386956 5.872363 3.155770 3.038828 3.918141 5.984972 5.676701 5.248319 4.552451 3.964772 4.134065 7.598733 7.205821 6.952321 0.978072 1.528817 4.695457 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3844,-1.4296,.7236;-1.7519,-1.4554,1.1197;.4324,-1.7827,1.8356;-.2276,-2.4526,-.2793;.0261,-.1473,.224;-3.1706,-1.854,-.2635;.4724,3.1652,1.3964;2.5173,1.9333,-2.3222;2.7627,1.8666,-1.387;-1.5004,1.0361,-1.5534;-2.4129,1.2261,-1.2155;2.2196,1.0303,-2.5331;-1.0266,1.8918,-1.7253;-3.769,-1.6953,-1.008;-3.1933,-1.7415,-1.7882;1.0942,3.5915,.7766;1.8403,2.9747,.75;-3.9663,1.1172,-.4842;-3.8022,1.1453,.48;-4.1358,.1768,-.6791;-1.3189,-1.4694,-2.7454;-1.4127,-.5339,-2.4653;-.9978,-1.9375,-1.9602;2.4122,-3.3494,.5301;1.9564,-2.951,1.2857;1.6875,-3.4362,-.104;2.5746,.9835,.5904;3.1771,.2753,.2672;1.6832,.6141,.4301;.05,3.2197,-1.8323;.3027,3.499,-.9292;.8914,2.877,-2.1926;1.525,-.7285,-2.2939;1.0801,-.6302,-1.4335;.8179,-1.0476,-2.8763;-.47,1.7782,2.2865;.188,1.4464,2.9296;-.3601,1.1486,1.548;1.7355,.3834,3.307;2.2607,.6514,2.5313;1.3619,-.4692,3.042;-3.154,.8401,2.2168;-2.353,1.3589,2.414;-2.8035,-.0512,2.0801;3.8209,-1.178,-.6037;3.3254,-1.1527,-1.4367;-.6171,.2849,-.4087;3.4859,-1.9851,-.1645; 0.2383652 0.2020366 0.1853777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 4.28D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38907749940 -1471.38907750 1 1.466807421058e+03 -7.808877543099e+03 2.718511806869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.58% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.54D+01 1.38D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 5.44D+00 2.78D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 5.01D-02 2.40D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.61D-04 1.22D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.65D-07 4.39D-05. 100 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.98D-10 1.37D-06. 7 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 4.03D-13 5.40D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.57D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 830 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.178 -0.387 146.593 -0.680 0.903 144.638 180.445 -0.016 176.467 0.090 1.758 179.649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33770.200S Tue Nov 5 20:39:53 2024 -24.57431 -24.57161 -24.57160 -19.05976 -19.05285 -19.04306 -19.04227 -19.04026 -19.03886 -19.03874 -19.03871 -19.03657 -19.03169 -19.03118 -19.02895 -19.02784 -19.01854 -19.01580 -6.78338 -1.12596 -1.08487 -1.08094 -0.95437 -0.94541 -0.94440 -0.93648 -0.93445 -0.93054 -0.92609 -0.92429 -0.92364 -0.92113 -0.91906 -0.91727 -0.90985 -0.90325 -0.89588 -0.50554 -0.46998 -0.46636 -0.45995 -0.45770 -0.45482 -0.45192 -0.44789 -0.44641 -0.44471 -0.44261 -0.43957 -0.43291 -0.43129 -0.42823 -0.42317 -0.42253 -0.42069 -0.37236 -0.36304 -0.35679 -0.34995 -0.33836 -0.33413 -0.33338 -0.33116 -0.32706 -0.32224 -0.31934 -0.31371 -0.31115 -0.30716 -0.30471 -0.30225 -0.29528 -0.29306 -0.29064 -0.28703 -0.27417 -0.25478 -0.24807 -0.24674 -0.24341 -0.23959 -0.23864 -0.23730 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1.68781 1.69983 1.70749 1.72015 1.73344 1.74557 1.74686 1.75820 1.76433 1.77241 1.78331 1.79059 1.79618 1.80702 1.81319 1.82119 1.83261 1.84282 1.84751 1.85360 1.86065 1.87955 1.88049 1.88629 1.89361 1.89891 1.91007 1.91261 1.91590 1.95230 1.96671 1.99760 2.02630 2.14079 2.15780 2.16334 2.17894 2.18887 2.22275 2.22976 2.23222 2.24586 2.26022 2.26992 2.27763 2.29559 2.31138 2.31751 2.33258 2.34833 2.35358 2.35882 2.36653 2.37454 2.39467 2.39883 2.40861 2.41650 2.43340 2.44863 2.45680 2.46686 2.49696 2.51219 2.52848 2.53963 2.56679 2.58838 2.66053 2.67373 2.67611 2.68749 2.69685 2.70534 2.71966 2.73625 2.76469 2.77336 2.79007 2.79070 2.80444 2.80617 2.81710 2.82735 2.82764 2.83347 2.85256 2.85968 2.88361 2.88744 2.91257 2.94851 2.95424 2.96722 3.00191 3.02557 3.07893 3.15101 3.17226 3.17827 3.18641 3.19002 3.19118 3.19317 3.19769 3.20141 3.20644 3.20777 3.21129 3.21559 3.21953 3.22615 3.23090 3.23521 3.23614 3.24149 3.24281 3.24631 3.25308 3.25569 3.25919 3.26556 3.26768 3.27388 3.28183 3.28994 3.30742 3.32754 3.39229 3.40500 3.41470 3.42681 3.43091 3.43827 3.44149 3.44476 3.45579 3.46225 3.46674 3.48372 3.49060 3.53129 3.66488 3.75943 3.77393 3.77689 3.78852 3.79401 3.79658 3.80725 3.81036 3.82797 3.83101 3.86004 3.86845 3.88582 3.89491 3.89645 3.90453 3.91305 3.92601 3.92786 3.96116 3.97642 3.98668 3.99358 3.99716 4.00646 4.00869 4.01247 4.01497 4.01745 4.01930 4.02784 4.03431 4.03607 4.04233 4.07217 4.08797 4.11413 4.12184 4.18323 4.28991 4.31408 4.48937 4.73411 4.75536 5.10294 5.10924 5.11891 5.12061 5.12760 5.13304 5.13935 5.14678 5.15957 5.16108 5.16598 5.21940 5.24271 5.26196 5.34538 5.44998 5.46792 5.46864 5.48142 5.49400 5.49686 5.51135 5.52673 5.53226 5.55295 5.55485 5.57541 5.58339 5.59030 5.62945 5.66946 5.73201 5.73334 5.74223 5.74486 5.74551 5.76134 5.76443 5.79139 5.79596 5.79925 5.81226 5.81683 5.87253 5.90411 6.48036 6.50012 6.51659 6.54074 6.58243 6.59248 6.66173 6.72633 6.76026 14.69431 49.97710 49.98249 49.99293 49.99619 50.00089 50.00889 50.01262 50.01412 50.02413 50.03551 50.03908 50.04503 50.05550 50.08703 50.09984 66.93660 66.93943 66.96766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.223972 -0.416798 -0.459979 -0.541669 -1.289940 0.278906 0.337949 -0.612216 0.284123 -1.014155 0.464520 0.331748 0.486841 -0.571945 0.274845 -0.629741 0.292918 -0.685692 0.361728 0.333024 -0.622253 0.373370 0.265976 -0.559465 0.281798 0.274333 -0.880907 0.458106 0.397453 -0.700636 0.361395 0.351154 -0.710884 0.368291 0.318506 -0.780453 0.368699 0.369968 -0.602470 0.342188 0.285219 -0.578393 0.329368 0.250144 -0.682077 0.304963 0.581005 0.387164 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.223972 -0.416798 -0.459979 -0.541669 -0.708935 0.003655 -0.062794 -0.018194 0.001127 0.009059 0.017093 -0.003335 -0.025348 0.011913 -0.024087 -0.041787 0.024937 0.001119 0.010050 -1.00000 5.95326996e-01 -1.39688780e+00 1.72859358e-01 1.55178363e+02 -3.86920511e-01 1.46593112e+02 -6.80139096e-01 9.03445651e-01 1.44637588e+02 -4.0621 -0.0009 -0.0008 0.0004 4.1414 6.7378 44.4692 49.0098 52.1762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4656 49.0086 52.1750 59.3951 61.8935 63.0596 72.6573 73.8060 74.3203 77.6356 81.6895 83.5744 87.7875 90.2578 99.9053 104.0522 111.2467 118.5860 120.1588 128.3357 130.3530 140.2692 148.5546 153.2407 159.3935 166.7250 172.1735 177.1903 179.7687 186.8884 194.0523 202.0894 207.8338 212.2124 219.9433 228.7129 237.1176 245.5179 252.2023 257.9517 269.6320 300.1659 319.0795 354.3805 368.0355 382.7371 396.0845 411.4501 420.3084 421.7137 434.9601 438.3937 451.6346 461.0541 476.3827 504.3647 511.5849 513.7483 516.3230 523.4968 535.8675 537.5590 561.4984 574.4865 583.6261 603.6409 607.4132 617.2121 620.1636 640.0059 665.4548 670.8061 684.1331 691.3760 702.1185 713.0318 734.6164 738.6235 747.6303 787.2306 811.5530 827.8709 848.5787 873.1075 878.5409 908.0489 915.5887 956.6326 973.6732 977.9233 1013.8536 1040.3887 1095.5940 1119.2921 1381.2403 1657.9944 1678.1033 1679.8665 1682.8072 1684.7632 1691.3344 1694.5694 1708.7900 1715.2219 1720.4985 1724.5471 1732.5248 1737.9142 1751.0358 3059.0163 3269.8728 3293.5571 3438.3574 3514.1953 3535.9785 3546.5085 3552.9745 3569.7761 3572.8271 3579.2253 3596.1252 3614.8170 3627.8115 3641.0417 3648.3681 3659.3174 3666.9340 3701.6866 3731.0576 3742.6572 3750.7051 3754.8969 3766.6411 3771.3590 3784.6408 3786.1920 3796.8393 3821.8732 6.8605 7.6424 6.8647 7.5602 8.0703 6.4532 6.9064 6.6666 6.6286 7.3858 7.2889 6.7769 7.0667 6.2619 6.9628 7.0112 6.1959 6.7033 7.2479 6.7812 5.5251 5.1527 6.9353 6.5931 4.4849 6.6134 6.2072 6.8836 6.3108 5.2501 6.9943 6.8233 2.6609 3.3811 5.4844 6.3331 7.1291 6.5372 6.8149 6.6187 5.9522 6.5082 5.9313 5.6367 1.1074 2.1132 1.0644 1.4579 1.0579 1.1318 1.0545 1.0502 1.0461 1.0998 1.2112 2.2366 1.3462 1.4952 1.7515 1.6253 1.2177 1.8048 1.0699 1.0491 1.1358 1.0785 1.0703 1.0480 1.0647 1.0639 1.0576 1.0564 1.0661 1.0361 1.0502 1.0645 1.1172 2.1894 1.5766 1.0635 1.0931 1.0844 1.0500 1.0579 1.0858 1.1244 1.0720 1.4192 2.0355 1.2770 3.0233 1.0769 7.0719 1.0581 1.1269 1.0729 1.0767 1.0777 1.0745 1.0756 1.0748 1.0766 1.0737 1.0716 1.0754 1.0738 1.0677 1.0722 1.0694 1.0729 1.0735 1.0685 1.0617 1.0592 1.0662 1.0596 1.0588 1.0489 1.0631 1.0689 1.0737 1.0612 1.0690 1.0619 1.0576 1.0572 1.0564 1.0532 1.0733 1.0668 1.0696 1.0686 1.0522 1.0685 1.0745 1.0698 1.0718 1.0771 0.0080 0.0108 0.0110 0.0157 0.0182 0.0151 0.0215 0.0214 0.0216 0.0262 0.0287 0.0279 0.0321 0.0301 0.0409 0.0447 0.0452 0.0555 0.0617 0.0658 0.0553 0.0597 0.0902 0.0912 0.0671 0.1083 0.1084 0.1273 0.1202 0.1080 0.1552 0.1642 0.0677 0.0897 0.1563 0.1952 0.2362 0.2322 0.2554 0.2595 0.2550 0.3455 0.3558 0.4171 0.0884 0.1824 0.0984 0.1454 0.1101 0.1186 0.1175 0.1189 0.1257 0.1377 0.1619 0.3352 0.2076 0.2325 0.2751 0.2624 0.2060 0.3073 0.1987 0.2040 0.2279 0.2315 0.2327 0.2352 0.2413 0.2568 0.2759 0.2801 0.2940 0.2918 0.3050 0.3189 0.3552 0.7038 0.5192 0.3883 0.4242 0.4379 0.4455 0.4752 0.4937 0.5463 0.5295 0.7652 1.1370 0.7195 1.8310 0.6868 5.0013 0.7811 1.2667 1.7377 1.7864 1.7918 1.7927 1.7988 1.8116 1.8215 1.8472 1.8575 1.8755 1.8816 1.8882 1.9080 1.9320 5.9153 6.7624 6.8291 7.3951 7.7066 7.8540 7.8525 7.8753 7.8756 7.9959 8.0677 8.1813 8.1698 8.2896 8.2942 8.2939 8.3411 8.3691 8.5028 8.8031 8.8044 8.8655 8.8765 8.7958 8.9545 9.0681 9.0356 9.1035 9.2698 0.4532 0.4458 0.1870 0.5850 0.6115 1.7762 0.8391 0.4178 1.8096 1.2797 0.5515 2.8907 4.9081 1.3765 2.4999 0.1811 0.6698 2.9966 0.1599 1.7877 6.1051 5.2152 5.3114 9.4499 5.8169 6.3944 1.4253 24.7342 17.7709 10.8081 15.1613 19.2867 46.1158 68.5896 10.8765 7.3521 12.6956 16.3826 29.0489 17.4879 7.6975 43.3772 4.5735 4.4825 6.2550 23.7658 3.2826 4.2233 15.1762 4.8884 63.3881 10.2559 56.1713 10.6353 19.8791 9.2799 8.4731 5.7101 10.8847 21.5577 61.0817 59.0336 49.1149 10.1644 5.2864 196.1662 47.9825 59.2879 182.3380 49.4269 92.3635 327.8919 135.8606 43.5074 84.4875 94.2942 188.4927 353.4563 478.0880 283.6984 345.7317 100.2699 73.2626 9.9633 47.3797 110.3062 145.0696 134.9998 241.4268 390.2172 200.3463 99.9620 453.8342 206.7737 123.0025 98.0708 153.1145 146.7552 69.2105 20.9881 107.2438 174.6596 34.2145 87.1331 162.7541 68.4916 87.0036 35.3709 94.3604 1185.8695 1223.3439 773.6880 623.6592 227.4583 284.0304 343.4054 239.7971 309.3779 302.2646 490.4096 555.1047 691.6842 508.1984 459.6603 587.3314 135.3606 142.7343 197.0786 113.3543 76.2830 368.0675 152.5822 162.3813 103.7053 460.9168 213.2660 208.5203 98.0743 -0.05 -0.06 0.03 -0.04 0.01 0.06 -0.04 -0.10 0.01 -0.12 -0.06 0.03 0.01 -0.08 0.03 -0.04 0.06 0.03 0.00 -0.03 -0.04 -0.00 -0.12 -0.07 0.02 -0.03 -0.07 0.04 -0.02 0.03 0.05 0.01 0.03 -0.04 -0.13 0.02 0.05 -0.03 0.00 -0.04 0.08 0.02 -0.04 0.06 0.02 0.03 -0.08 -0.05 -0.01 -0.13 -0.03 0.03 0.09 -0.00 0.01 0.09 0.00 0.00 0.09 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.05 -0.03 0.02 0.13 0.28 -0.17 0.02 0.21 -0.20 0.19 0.16 -0.22 -0.03 0.00 0.09 0.04 0.09 0.02 0.00 -0.06 0.05 0.04 -0.04 -0.05 0.06 -0.05 -0.05 0.03 -0.05 -0.07 0.01 -0.11 0.06 0.03 -0.13 0.07 -0.02 -0.07 0.06 -0.03 -0.02 -0.01 -0.06 -0.03 0.01 -0.03 -0.03 0.00 -0.11 -0.08 0.06 -0.08 -0.08 0.08 -0.10 -0.08 0.04 -0.04 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF25/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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4.791999 3.325820 2.426205 3.760761 5.973925 5.317364 5.642376 6.958762 6.198269 6.757079 5.267581 6.030318 4.558676 5.221875 4.775951 5.835427 6.446694 5.526851 6.620674 1.933282 2.594229 2.183040 4.297051 4.669101 4.187689 0.974473 0.000000 3.097074 1.999984 3.678145 4.238928 3.385299 2.979541 4.641508 7.185276 6.832362 4.010217 3.555935 6.905256 4.627454 3.629258 4.239416 5.491847 5.699915 3.048383 2.233662 3.072482 5.244058 4.777797 4.810658 6.362742 5.629948 6.033000 5.675652 6.257799 4.826498 5.843526 5.595263 6.362547 6.190757 5.269011 6.218740 2.972230 3.451554 2.773491 4.721912 5.132563 4.295408 0.967416 1.517440 0.000000 4.416955 5.839759 4.218760 4.256822 4.018474 7.032341 5.837454 3.785878 3.317059 5.841203 6.709231 3.341144 5.846328 7.618184 7.135791 5.664620 4.795782 8.119209 8.042574 8.071504 5.575699 5.591994 5.063224 2.825751 3.192100 3.146505 2.766056 1.812396 2.974848 5.921817 5.861513 5.248674 2.886136 2.915588 3.768281 5.958551 5.706950 5.246276 4.698948 3.950794 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7.309521 6.878108 6.140442 5.305077 8.078484 7.958120 7.939092 5.478419 5.603240 4.830167 1.869887 2.318447 2.311618 3.195802 2.321865 3.218558 6.455773 6.386956 5.872363 3.155770 3.038828 3.918141 5.984972 5.676701 5.248319 4.552451 3.964772 4.134065 7.598733 7.205821 6.952321 0.978072 1.528817 4.695457 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3844,-1.4296,.7236;-1.7519,-1.4554,1.1197;.4324,-1.7827,1.8356;-.2276,-2.4526,-.2793;.0261,-.1473,.224;-3.1706,-1.854,-.2635;.4724,3.1652,1.3964;2.5173,1.9333,-2.3222;2.7627,1.8666,-1.387;-1.5004,1.0361,-1.5534;-2.4129,1.2261,-1.2155;2.2196,1.0303,-2.5331;-1.0266,1.8918,-1.7253;-3.769,-1.6953,-1.008;-3.1933,-1.7415,-1.7882;1.0942,3.5915,.7766;1.8403,2.9747,.75;-3.9663,1.1172,-.4842;-3.8022,1.1453,.48;-4.1358,.1768,-.6791;-1.3189,-1.4694,-2.7454;-1.4127,-.5339,-2.4653;-.9978,-1.9375,-1.9602;2.4122,-3.3494,.5301;1.9564,-2.951,1.2857;1.6875,-3.4362,-.104;2.5746,.9835,.5904;3.1771,.2753,.2672;1.6832,.6141,.4301;.05,3.2197,-1.8323;.3027,3.499,-.9292;.8914,2.877,-2.1926;1.525,-.7285,-2.2939;1.0801,-.6302,-1.4335;.8179,-1.0476,-2.8763;-.47,1.7782,2.2865;.188,1.4464,2.9296;-.3601,1.1486,1.548;1.7355,.3834,3.307;2.2607,.6514,2.5313;1.3619,-.4692,3.042;-3.154,.8401,2.2168;-2.353,1.3589,2.414;-2.8035,-.0512,2.0801;3.8209,-1.178,-.6037;3.3254,-1.1527,-1.4367;-.6171,.2849,-.4087;3.4859,-1.9851,-.1645; 0.2383652 0.2020366 0.1853777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 4.28D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38907749937 -1471.38907750 1 1.466807407232e+03 -7.808877537205e+03 2.718511814801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT217.600S Tue Nov 5 20:40:21 2024 -24.57431 -24.57161 -24.57160 -19.05976 -19.05285 -19.04306 -19.04227 -19.04026 -19.03886 -19.03874 -19.03871 -19.03657 -19.03169 -19.03118 -19.02895 -19.02784 -19.01854 -19.01580 -6.78338 -1.12596 -1.08487 -1.08094 -0.95437 -0.94541 -0.94440 -0.93648 -0.93445 -0.93054 -0.92609 -0.92429 -0.92364 -0.92113 -0.91906 -0.91727 -0.90985 -0.90325 -0.89588 -0.50554 -0.46998 -0.46636 -0.45995 -0.45770 -0.45482 -0.45192 -0.44789 -0.44641 -0.44471 -0.44261 -0.43957 -0.43291 -0.43129 -0.42823 -0.42317 -0.42253 -0.42069 -0.37236 -0.36304 -0.35679 -0.34995 -0.33836 -0.33413 -0.33338 -0.33116 -0.32706 -0.32224 -0.31934 -0.31371 -0.31115 -0.30716 -0.30471 -0.30225 -0.29528 -0.29306 -0.29064 -0.28703 -0.27417 -0.25478 -0.24807 -0.24674 -0.24341 -0.23959 -0.23864 -0.23730 -0.23380 -0.23229 -0.23062 -0.22781 -0.22631 -0.22413 -0.21431 -0.21032 0.06865 0.09692 0.09911 0.10273 0.13833 0.14105 0.14723 0.14976 0.15233 0.17720 0.18507 0.18799 0.18940 0.19100 0.19313 0.19550 0.19969 0.21739 0.22241 0.22667 0.22948 0.23218 0.23299 0.23494 0.24075 0.24167 0.24585 0.24856 0.25060 0.25819 0.25939 0.26397 0.26815 0.27178 0.27647 0.27789 0.28223 0.28588 0.28795 0.29436 0.29649 0.29960 0.30325 0.30373 0.30700 0.30882 0.31041 0.31387 0.31536 0.31627 0.31818 0.32253 0.32686 0.32712 0.33006 0.33190 0.33534 0.33798 0.34315 0.34467 0.34772 0.35019 0.35166 0.35488 0.35777 0.36138 0.36575 0.36747 0.37154 0.37511 0.38044 0.38667 0.39171 0.40054 0.40599 0.41572 0.42292 0.42755 0.43143 0.43595 0.44266 0.44729 0.45725 0.46088 0.47127 0.47787 0.48977 0.49272 0.50491 0.50726 0.51293 0.51855 0.53483 0.54828 0.55074 0.55653 0.56044 0.57000 0.57843 0.57960 0.58730 0.59377 0.60355 0.60848 0.61058 0.61801 0.62461 0.62655 0.63295 0.63447 0.63796 0.64304 0.64801 0.65135 0.65504 0.66392 0.66598 0.67375 0.67810 0.68228 0.68767 0.69802 0.70048 0.70546 0.71069 0.72188 0.73020 0.73317 0.73616 0.74041 0.74836 0.74873 0.76616 0.77111 0.78259 0.79075 0.80237 0.80531 0.82369 0.83914 0.86477 0.94569 1.01906 1.02893 1.03498 1.04250 1.05008 1.06017 1.06136 1.07019 1.07327 1.07806 1.08022 1.09192 1.09333 1.09906 1.10658 1.10942 1.11344 1.11654 1.12136 1.12560 1.12781 1.13114 1.13613 1.14010 1.14272 1.14893 1.15516 1.15948 1.16933 1.17165 1.18228 1.18587 1.19269 1.19656 1.19964 1.20521 1.21453 1.22450 1.23525 1.23828 1.23925 1.26275 1.27594 1.28584 1.29054 1.31245 1.32455 1.33314 1.34985 1.35570 1.35911 1.37116 1.37901 1.38389 1.38854 1.39278 1.39784 1.40442 1.41507 1.42094 1.42469 1.43465 1.44439 1.44845 1.45469 1.45850 1.46662 1.47253 1.47845 1.47947 1.48630 1.48893 1.49417 1.50259 1.51254 1.51385 1.52127 1.52700 1.53125 1.53912 1.54355 1.54984 1.55625 1.56066 1.56788 1.57457 1.58555 1.60140 1.60321 1.61417 1.62251 1.63062 1.63669 1.64993 1.65524 1.66122 1.67049 1.67688 1.68574 1.68781 1.69983 1.70749 1.72015 1.73344 1.74557 1.74686 1.75820 1.76433 1.77241 1.78331 1.79059 1.79618 1.80702 1.81319 1.82119 1.83261 1.84282 1.84751 1.85360 1.86065 1.87955 1.88049 1.88629 1.89361 1.89891 1.91007 1.91261 1.91590 1.95230 1.96671 1.99760 2.02630 2.14079 2.15780 2.16334 2.17894 2.18887 2.22275 2.22976 2.23222 2.24586 2.26022 2.26992 2.27763 2.29559 2.31138 2.31751 2.33258 2.34833 2.35358 2.35882 2.36653 2.37454 2.39467 2.39883 2.40861 2.41650 2.43340 2.44863 2.45680 2.46686 2.49696 2.51219 2.52848 2.53963 2.56679 2.58838 2.66053 2.67373 2.67611 2.68749 2.69685 2.70534 2.71966 2.73625 2.76469 2.77336 2.79007 2.79070 2.80444 2.80617 2.81710 2.82735 2.82764 2.83347 2.85256 2.85968 2.88361 2.88744 2.91257 2.94851 2.95424 2.96722 3.00191 3.02557 3.07893 3.15101 3.17226 3.17827 3.18641 3.19002 3.19118 3.19317 3.19769 3.20141 3.20644 3.20777 3.21129 3.21559 3.21953 3.22615 3.23090 3.23521 3.23614 3.24149 3.24281 3.24631 3.25308 3.25569 3.25919 3.26556 3.26768 3.27388 3.28183 3.28994 3.30742 3.32754 3.39229 3.40500 3.41470 3.42681 3.43091 3.43827 3.44149 3.44476 3.45579 3.46225 3.46674 3.48372 3.49060 3.53129 3.66488 3.75943 3.77393 3.77689 3.78852 3.79401 3.79658 3.80725 3.81036 3.82797 3.83101 3.86004 3.86845 3.88582 3.89491 3.89645 3.90453 3.91305 3.92601 3.92786 3.96116 3.97642 3.98668 3.99358 3.99716 4.00646 4.00869 4.01247 4.01497 4.01745 4.01930 4.02784 4.03431 4.03607 4.04233 4.07217 4.08797 4.11413 4.12184 4.18323 4.28991 4.31408 4.48937 4.73411 4.75536 5.10294 5.10924 5.11891 5.12061 5.12760 5.13304 5.13935 5.14678 5.15957 5.16108 5.16598 5.21940 5.24271 5.26196 5.34538 5.44998 5.46792 5.46864 5.48142 5.49400 5.49686 5.51135 5.52673 5.53226 5.55295 5.55485 5.57541 5.58339 5.59030 5.62945 5.66946 5.73201 5.73334 5.74223 5.74486 5.74551 5.76134 5.76443 5.79139 5.79596 5.79925 5.81226 5.81683 5.87253 5.90411 6.48036 6.50012 6.51659 6.54074 6.58243 6.59248 6.66173 6.72633 6.76026 14.69431 49.97710 49.98249 49.99293 49.99619 50.00089 50.00889 50.01262 50.01412 50.02413 50.03551 50.03908 50.04503 50.05551 50.08703 50.09984 66.93660 66.93943 66.96766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.223972 -0.416798 -0.459979 -0.541669 -1.289941 0.278906 0.337949 -0.612216 0.284123 -1.014154 0.464520 0.331748 0.486841 -0.571945 0.274845 -0.629740 0.292918 -0.685692 0.361728 0.333023 -0.622253 0.373370 0.265976 -0.559465 0.281798 0.274333 -0.880907 0.458106 0.397452 -0.700636 0.361395 0.351154 -0.710884 0.368291 0.318506 -0.780453 0.368699 0.369968 -0.602470 0.342188 0.285218 -0.578393 0.329368 0.250144 -0.682077 0.304963 0.581005 0.387164 -1.00000 1.5132 -3.5505 0.4394 3.8845 -184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790 -15.8651 2.6501 13.2151 1.6622 -1.0443 3.8790 46.4628 -73.4620 -12.6502 -20.5320 4.2035 16.6458 -3.1438 -35.4037 21.3369 19.5316 -4796.0593 -3294.1577 -2599.4404 133.3143 60.2708 3.4634 88.7199 -47.0099 -26.5323 -1316.3845 -1197.4472 -954.2609 -10.4657 -38.3173 -59.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3890775 RMSD=1.927e-09 Dipole=-1.2332049,0.8992763,0.0780766 Quadrupole=-6.0337514,-0.0697846,6.103536,-3.0029851,8.4385086,3.6278112 PG=C01 [X(B1F3H29O15)] 0 -0.345435489 1.5617952769 0.1154844211 0 0.800148851 2.3663170542 -0.1451604173 0 -0.926462001 1.9605832061 1.3531583694 0 -1.2958498693 1.8492844099 -0.9290619351 0 -0.040490165 0.159419919 0.1666625432 0 1.3519486015 2.7034444414 -2.0600806666 0 1.8049340228 -2.108126676 2.1664308769 0 -1.3780586227 -3.692845262 -0.4573791953 0 -1.3887183947 -3.3399510285 0.4451689361 0 1.4191418078 -0.8619681128 -1.7609597539 0 2.320874691 -0.4544068122 -1.8218334933 0 -1.7182606244 -2.9484350639 -0.9852198673 0 1.5045276316 -1.8162216656 -1.4994044002 0 1.7361399526 2.5200867734 -2.9296513977 0 1.0768191925 1.9566060447 -3.3655537763 0 1.4208841965 -2.9902806314 2.0021612324 0 0.4749500386 -2.8540193337 2.1587242103 0 3.6421230919 0.6450803024 -1.8928502001 0 3.7567433471 0.9731037675 -0.9781696348 0 3.1840197512 1.3684300618 -2.3596454966 0 -0.4536207724 0.4873716825 -3.3112216853 0 0.2272181529 -0.0772120929 -2.8868703516 0 -0.7910235431 1.0536676341 -2.6011499521 0 -3.6859995627 1.7251611267 0.7141322842 0 -2.9219526836 1.9496626577 1.2648755913 0 -3.3193776449 1.8380784419 -0.173348361 0 -1.2889966684 -1.6993700257 1.8678677883 0 -2.2454383012 -1.5579984574 1.6826215756 0 -0.8447713761 -1.0836791601 1.2511408251 0 1.4080466824 -3.3792072697 -0.8055521585 0 1.5846340127 -3.3133968183 0.1545602687 0 0.4680723375 -3.6458485618 -0.8316011896 0 -2.1384828029 -1.1618854954 -1.4997464332 0 -1.5322446743 -0.6621827818 -0.9248112239 0 -1.9080948751 -0.8529761354 -2.3900637414 0 1.9463445512 -0.2152077105 2.1963626318 0 1.3914622085 0.0320396902 2.9629996879 0 1.3224346003 -0.0974578571 1.4541739113 0 -0.3436523896 0.3356410705 3.7142820413 0 -0.7805795266 -0.4483359304 3.3349494972 0 -0.6080779532 1.0509133297 3.118281279 0 3.4818023816 1.6840234624 0.7390760451 0 3.2032883916 1.0084816693 1.3838008547 0 2.6598697629 2.1624571163 0.5618152228 0 -3.7942044794 -1.0945761295 0.8632673261 0 -3.5883585617 -1.2586964884 -0.0698345651 0 0.5632852168 -0.1681627586 -0.5605951745 0 -3.8970941288 -0.1228607059 0.9057888981 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3454,1.5618,.1155;.8001,2.3663,-.1452;-.9265,1.9606,1.3532;-1.2958,1.8493,-.9291;-.0405,.1594,.1667;1.3519,2.7034,-2.0601;1.8049,-2.1081,2.1664;-1.3781,-3.6928,-.4574;-1.3887,-3.34,.4452;1.4191,-.862,-1.761;2.3209,-.4544,-1.8218;-1.7183,-2.9484,-.9852;1.5045,-1.8162,-1.4994;1.7361,2.5201,-2.9297;1.0768,1.9566,-3.3656;1.4209,-2.9903,2.0022;.4749,-2.854,2.1587;3.6421,.6451,-1.8928;3.7567,.9731,-.9782;3.184,1.3684,-2.3596;-.4536,.4874,-3.3112;.2272,-.0772,-2.8869;-.791,1.0537,-2.6012;-3.686,1.7252,.7141;-2.922,1.9497,1.2649;-3.3194,1.8381,-.1733;-1.289,-1.6994,1.8679;-2.2454,-1.558,1.6826;-.8448,-1.0837,1.2511;1.408,-3.3792,-.8056;1.5846,-3.3134,.1546;.4681,-3.6458,-.8316;-2.1385,-1.1619,-1.4997;-1.5322,-.6622,-.9248;-1.9081,-.853,-2.3901;1.9463,-.2152,2.1964;1.3915,.032,2.963;1.3224,-.0975,1.4542;-.3437,.3356,3.7143;-.7806,-.4483,3.3349;-.6081,1.0509,3.1183;3.4818,1.684,.7391;3.2033,1.0085,1.3838;2.6599,2.1625,.5618;-3.7942,-1.0946,.8633;-3.5884,-1.2587,-.0698;.5633,-.1682,-.5606;-3.8971,-.1229,.9058; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF25/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2152.2324337647 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0631960922 0.000000 1.423922 0.000000 1.424240 2.321802 0.000000 1.441185 2.296744 2.314598 0.000000 1.436060 2.382079 2.331718 2.373222 0.000000 2.986228 2.021152 4.170515 3.003270 3.656410 0.000000 4.722160 5.135533 4.967528 5.904070 3.542094 6.420266 0.000000 5.385697 6.446357 5.953422 5.562773 4.125344 7.136814 4.418954 0.000000 5.022375 6.140124 5.397573 5.368920 3.760436 7.092966 3.831390 0.969145 0.000000 3.536864 3.662756 4.813147 3.926083 2.624783 3.578569 4.138375 4.187782 4.346433 0.000000 3.863610 3.616673 5.143729 4.380038 3.147530 3.311737 4.348245 5.102090 5.217925 0.991430 0.000000 4.841320 5.940932 5.494854 4.816606 3.714904 6.521139 4.801242 0.973910 1.519176 3.846870 4.820240 0.000000 4.176270 4.452388 5.320816 4.647939 3.010983 4.556865 3.689688 3.594000 3.804470 0.993127 1.620161 3.454368 0.000000 3.811054 2.941618 5.073948 3.693954 4.279757 0.968182 6.884413 7.376374 7.449443 3.592301 3.227505 6.754142 4.571960 0.000000 3.781046 3.258120 5.126343 3.402583 4.117622 1.528962 6.903264 6.811770 6.975242 3.261329 3.121495 6.126817 4.230801 0.970683 0.000000 5.234580 5.804261 5.517453 6.276472 3.927504 6.994646 0.976050 3.791704 3.231155 4.323285 4.675850 4.333639 3.694100 7.401778 7.307697 0.000000 4.934296 5.715378 5.078709 5.898408 3.648946 7.032272 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2.799437 3.207298 4.059236 1.919306 3.003958 2.758052 6.282178 5.241159 5.379701 3.043092 3.544790 4.414502 3.836621 2.940213 2.210983 6.514332 6.287218 4.507929 4.829362 3.994793 0.968883 1.548335 0.000000 3.397710 4.612482 2.842327 2.903155 4.005123 5.833885 6.852271 6.004484 5.568232 6.235526 6.874895 5.348111 6.662035 6.580932 6.275496 7.069277 6.353679 7.852663 7.669674 7.534755 5.308848 5.615073 4.452290 0.000000 2.847803 4.001980 1.997472 2.732700 3.565651 5.467152 6.294594 6.098169 5.568010 5.992166 6.541755 5.522967 6.435593 6.294225 6.118096 6.618675 5.950905 7.400017 7.112658 7.124457 5.401076 5.591287 4.504422 0.968239 0.000000 3.000681 4.153352 2.840999 2.160068 3.699271 5.111742 6.877912 5.868604 5.560755 5.680170 6.307570 5.112086 6.195353 5.798327 5.434222 7.107459 6.469255 7.269279 7.174079 6.877110 4.459060 4.859000 3.591949 0.966842 1.496291 0.000000 3.820518 4.994659 3.713706 4.518386 2.812111 6.464375 3.135064 3.064090 2.173827 4.604742 5.309896 3.143969 4.376752 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3844,-1.4296,.7236;-1.7519,-1.4554,1.1197;.4324,-1.7827,1.8356;-.2276,-2.4526,-.2793;.0261,-.1473,.224;-3.1706,-1.854,-.2635;.4724,3.1652,1.3964;2.5173,1.9333,-2.3222;2.7627,1.8666,-1.387;-1.5004,1.0361,-1.5534;-2.4129,1.2261,-1.2155;2.2196,1.0303,-2.5331;-1.0266,1.8918,-1.7253;-3.769,-1.6953,-1.008;-3.1933,-1.7415,-1.7882;1.0942,3.5915,.7766;1.8403,2.9747,.75;-3.9663,1.1172,-.4842;-3.8022,1.1453,.48;-4.1358,.1768,-.6791;-1.3189,-1.4694,-2.7454;-1.4127,-.5339,-2.4653;-.9978,-1.9375,-1.9602;2.4122,-3.3494,.5301;1.9564,-2.951,1.2857;1.6875,-3.4362,-.104;2.5746,.9835,.5904;3.1771,.2753,.2672;1.6832,.6141,.4301;.05,3.2197,-1.8323;.3027,3.499,-.9292;.8914,2.877,-2.1926;1.525,-.7285,-2.2939;1.0801,-.6302,-1.4335;.8179,-1.0476,-2.8763;-.47,1.7782,2.2865;.188,1.4464,2.9296;-.3601,1.1486,1.548;1.7355,.3834,3.307;2.2607,.6514,2.5313;1.3619,-.4692,3.042;-3.154,.8401,2.2168;-2.353,1.3589,2.414;-2.8035,-.0512,2.0801;3.8209,-1.178,-.6037;3.3254,-1.1527,-1.4367;-.6171,.2849,-.4087;3.4859,-1.9851,-.1645; 0.2383652 0.2020366 0.1853777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 4.28D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38907749937 -1471.38907750 1 1.466807407232e+03 -7.808877537205e+03 2.718511814801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT37119.500S Tue Nov 5 22:09:02 2024 -24.57431 -24.57161 -24.57160 -19.05976 -19.05285 -19.04306 -19.04227 -19.04026 -19.03886 -19.03874 -19.03871 -19.03657 -19.03169 -19.03118 -19.02895 -19.02784 -19.01854 -19.01580 -6.78338 -1.12596 -1.08487 -1.08094 -0.95437 -0.94541 -0.94440 -0.93648 -0.93445 -0.93054 -0.92609 -0.92429 -0.92364 -0.92113 -0.91906 -0.91727 -0.90985 -0.90325 -0.89588 -0.50554 -0.46998 -0.46636 -0.45995 -0.45770 -0.45482 -0.45192 -0.44789 -0.44641 -0.44471 -0.44261 -0.43957 -0.43291 -0.43129 -0.42823 -0.42317 -0.42253 -0.42069 -0.37236 -0.36304 -0.35679 -0.34995 -0.33836 -0.33413 -0.33338 -0.33116 -0.32706 -0.32224 -0.31934 -0.31371 -0.31115 -0.30716 -0.30471 -0.30225 -0.29528 -0.29306 -0.29064 -0.28703 -0.27417 -0.25478 -0.24807 -0.24674 -0.24341 -0.23959 -0.23864 -0.23730 -0.23380 -0.23229 -0.23062 -0.22781 -0.22631 -0.22413 -0.21431 -0.21032 0.06865 0.09692 0.09911 0.10273 0.13833 0.14105 0.14723 0.14976 0.15233 0.17720 0.18507 0.18799 0.18940 0.19100 0.19313 0.19550 0.19969 0.21739 0.22241 0.22667 0.22948 0.23218 0.23299 0.23494 0.24075 0.24167 0.24585 0.24856 0.25060 0.25819 0.25939 0.26397 0.26815 0.27178 0.27647 0.27789 0.28223 0.28588 0.28795 0.29436 0.29649 0.29960 0.30325 0.30373 0.30700 0.30882 0.31041 0.31387 0.31536 0.31627 0.31818 0.32253 0.32686 0.32712 0.33006 0.33190 0.33534 0.33798 0.34315 0.34467 0.34772 0.35019 0.35166 0.35488 0.35777 0.36138 0.36575 0.36747 0.37154 0.37511 0.38044 0.38667 0.39171 0.40054 0.40599 0.41572 0.42292 0.42755 0.43143 0.43595 0.44266 0.44729 0.45725 0.46088 0.47127 0.47787 0.48977 0.49272 0.50491 0.50726 0.51293 0.51855 0.53483 0.54828 0.55074 0.55653 0.56044 0.57000 0.57843 0.57960 0.58730 0.59377 0.60355 0.60848 0.61058 0.61801 0.62461 0.62655 0.63295 0.63447 0.63796 0.64304 0.64801 0.65135 0.65504 0.66392 0.66598 0.67375 0.67810 0.68228 0.68767 0.69802 0.70048 0.70546 0.71069 0.72188 0.73020 0.73317 0.73616 0.74041 0.74836 0.74873 0.76616 0.77111 0.78259 0.79075 0.80237 0.80531 0.82369 0.83914 0.86477 0.94569 1.01906 1.02893 1.03498 1.04250 1.05008 1.06017 1.06136 1.07019 1.07327 1.07806 1.08022 1.09192 1.09333 1.09906 1.10658 1.10942 1.11344 1.11654 1.12136 1.12560 1.12781 1.13114 1.13613 1.14010 1.14272 1.14893 1.15516 1.15948 1.16933 1.17165 1.18228 1.18587 1.19269 1.19656 1.19964 1.20521 1.21453 1.22450 1.23525 1.23828 1.23925 1.26275 1.27594 1.28584 1.29054 1.31245 1.32455 1.33314 1.34985 1.35570 1.35911 1.37116 1.37901 1.38389 1.38854 1.39278 1.39784 1.40442 1.41507 1.42094 1.42469 1.43465 1.44439 1.44845 1.45469 1.45850 1.46662 1.47253 1.47845 1.47947 1.48630 1.48893 1.49417 1.50259 1.51254 1.51385 1.52127 1.52700 1.53125 1.53912 1.54355 1.54984 1.55625 1.56066 1.56788 1.57457 1.58555 1.60140 1.60321 1.61417 1.62251 1.63062 1.63669 1.64993 1.65524 1.66122 1.67049 1.67688 1.68574 1.68781 1.69983 1.70749 1.72015 1.73344 1.74557 1.74686 1.75820 1.76433 1.77241 1.78331 1.79059 1.79618 1.80702 1.81319 1.82119 1.83261 1.84282 1.84751 1.85360 1.86065 1.87955 1.88049 1.88629 1.89361 1.89891 1.91007 1.91261 1.91590 1.95230 1.96671 1.99760 2.02630 2.14079 2.15780 2.16334 2.17894 2.18887 2.22275 2.22976 2.23222 2.24586 2.26022 2.26992 2.27763 2.29559 2.31138 2.31751 2.33258 2.34833 2.35358 2.35882 2.36653 2.37454 2.39467 2.39883 2.40861 2.41650 2.43340 2.44863 2.45680 2.46686 2.49696 2.51219 2.52848 2.53963 2.56679 2.58838 2.66053 2.67373 2.67611 2.68749 2.69685 2.70534 2.71966 2.73625 2.76469 2.77336 2.79007 2.79070 2.80444 2.80617 2.81710 2.82735 2.82764 2.83347 2.85256 2.85968 2.88361 2.88744 2.91257 2.94851 2.95424 2.96722 3.00191 3.02557 3.07893 3.15101 3.17226 3.17827 3.18641 3.19002 3.19118 3.19317 3.19769 3.20141 3.20644 3.20777 3.21129 3.21559 3.21953 3.22615 3.23090 3.23521 3.23614 3.24149 3.24281 3.24631 3.25308 3.25569 3.25919 3.26556 3.26768 3.27388 3.28183 3.28994 3.30742 3.32754 3.39229 3.40500 3.41470 3.42681 3.43091 3.43827 3.44149 3.44476 3.45579 3.46225 3.46674 3.48372 3.49060 3.53129 3.66488 3.75943 3.77393 3.77689 3.78852 3.79401 3.79658 3.80725 3.81036 3.82797 3.83101 3.86004 3.86845 3.88582 3.89491 3.89645 3.90453 3.91305 3.92601 3.92786 3.96116 3.97642 3.98668 3.99358 3.99716 4.00646 4.00869 4.01247 4.01497 4.01745 4.01930 4.02784 4.03431 4.03607 4.04233 4.07217 4.08797 4.11413 4.12184 4.18323 4.28991 4.31408 4.48937 4.73411 4.75536 5.10294 5.10924 5.11891 5.12061 5.12760 5.13304 5.13935 5.14678 5.15957 5.16108 5.16598 5.21940 5.24271 5.26196 5.34538 5.44998 5.46792 5.46864 5.48142 5.49400 5.49686 5.51135 5.52673 5.53226 5.55295 5.55485 5.57541 5.58339 5.59030 5.62945 5.66946 5.73201 5.73334 5.74223 5.74486 5.74551 5.76134 5.76443 5.79139 5.79596 5.79925 5.81226 5.81683 5.87253 5.90411 6.48036 6.50012 6.51659 6.54074 6.58243 6.59248 6.66173 6.72633 6.76026 14.69431 49.97710 49.98249 49.99293 49.99619 50.00089 50.00889 50.01262 50.01412 50.02413 50.03551 50.03908 50.04503 50.05551 50.08703 50.09984 66.93660 66.93943 66.96766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.223972 -0.416798 -0.459979 -0.541669 -1.289941 0.278906 0.337949 -0.612216 0.284123 -1.014154 0.464520 0.331748 0.486841 -0.571945 0.274845 -0.629740 0.292918 -0.685692 0.361728 0.333023 -0.622253 0.373370 0.265976 -0.559465 0.281798 0.274333 -0.880907 0.458106 0.397452 -0.700636 0.361395 0.351154 -0.710884 0.368291 0.318506 -0.780453 0.368699 0.369968 -0.602470 0.342188 0.285218 -0.578393 0.329368 0.250144 -0.682077 0.304963 0.581005 0.387164 -1.00000 1.5132 -3.5505 0.4394 3.8845 -184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790 -15.8651 2.6501 13.2151 1.6622 -1.0443 3.8790 46.4628 -73.4620 -12.6502 -20.5320 4.2035 16.6458 -3.1438 -35.4037 21.3369 19.5316 -4796.0593 -3294.1577 -2599.4404 133.3143 60.2708 3.4634 88.7199 -47.0099 -26.5323 -1316.3845 -1197.4472 -954.2609 -10.4657 -38.3173 -59.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3890775 RMSD=1.926e-09 Dipole=-1.2332049,0.8992763,0.0780766 Quadrupole=-6.0337514,-0.0697846,6.103536,-3.0029851,8.4385086,3.6278112 PG=C01[X(B1F3H29O15)] 0 -0.345435489 1.5617952769 0.1154844211 0 0.800148851 2.3663170542 -0.1451604173 0 -0.926462001 1.9605832061 1.3531583694 0 -1.2958498693 1.8492844099 -0.9290619351 0 -0.040490165 0.159419919 0.1666625432 0 1.3519486015 2.7034444414 -2.0600806666 0 1.8049340228 -2.108126676 2.1664308769 0 -1.3780586227 -3.692845262 -0.4573791953 0 -1.3887183947 -3.3399510285 0.4451689361 0 1.4191418078 -0.8619681128 -1.7609597539 0 2.320874691 -0.4544068122 -1.8218334933 0 -1.7182606244 -2.9484350639 -0.9852198673 0 1.5045276316 -1.8162216656 -1.4994044002 0 1.7361399526 2.5200867734 -2.9296513977 0 1.0768191925 1.9566060447 -3.3655537763 0 1.4208841965 -2.9902806314 2.0021612324 0 0.4749500386 -2.8540193337 2.1587242103 0 3.6421230919 0.6450803024 -1.8928502001 0 3.7567433471 0.9731037675 -0.9781696348 0 3.1840197512 1.3684300618 -2.3596454966 0 -0.4536207724 0.4873716825 -3.3112216853 0 0.2272181529 -0.0772120929 -2.8868703516 0 -0.7910235431 1.0536676341 -2.6011499521 0 -3.6859995627 1.7251611267 0.7141322842 0 -2.9219526836 1.9496626577 1.2648755913 0 -3.3193776449 1.8380784419 -0.173348361 0 -1.2889966684 -1.6993700257 1.8678677883 0 -2.2454383012 -1.5579984574 1.6826215756 0 -0.8447713761 -1.0836791601 1.2511408251 0 1.4080466824 -3.3792072697 -0.8055521585 0 1.5846340127 -3.3133968183 0.1545602687 0 0.4680723375 -3.6458485618 -0.8316011896 0 -2.1384828029 -1.1618854954 -1.4997464332 0 -1.5322446743 -0.6621827818 -0.9248112239 0 -1.9080948751 -0.8529761354 -2.3900637414 0 1.9463445512 -0.2152077105 2.1963626318 0 1.3914622085 0.0320396902 2.9629996879 0 1.3224346003 -0.0974578571 1.4541739113 0 -0.3436523896 0.3356410705 3.7142820413 0 -0.7805795266 -0.4483359304 3.3349494972 0 -0.6080779532 1.0509133297 3.118281279 0 3.4818023816 1.6840234624 0.7390760451 0 3.2032883916 1.0084816693 1.3838008547 0 2.6598697629 2.1624571163 0.5618152228 0 -3.7942044794 -1.0945761295 0.8632673261 0 -3.5883585617 -1.2586964884 -0.0698345651 0 0.5632852168 -0.1681627586 -0.5605951745 0 -3.8970941288 -0.1228607059 0.9057888981 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3454,1.5618,.1155;.8001,2.3663,-.1452;-.9265,1.9606,1.3532;-1.2958,1.8493,-.9291;-.0405,.1594,.1667;1.3519,2.7034,-2.0601;1.8049,-2.1081,2.1664;-1.3781,-3.6928,-.4574;-1.3887,-3.34,.4452;1.4191,-.862,-1.761;2.3209,-.4544,-1.8218;-1.7183,-2.9484,-.9852;1.5045,-1.8162,-1.4994;1.7361,2.5201,-2.9297;1.0768,1.9566,-3.3656;1.4209,-2.9903,2.0022;.4749,-2.854,2.1587;3.6421,.6451,-1.8928;3.7567,.9731,-.9782;3.184,1.3684,-2.3596;-.4536,.4874,-3.3112;.2272,-.0772,-2.8869;-.791,1.0537,-2.6012;-3.686,1.7252,.7141;-2.922,1.9497,1.2649;-3.3194,1.8381,-.1733;-1.289,-1.6994,1.8679;-2.2454,-1.558,1.6826;-.8448,-1.0837,1.2511;1.408,-3.3792,-.8056;1.5846,-3.3134,.1546;.4681,-3.6458,-.8316;-2.1385,-1.1619,-1.4997;-1.5322,-.6622,-.9248;-1.9081,-.853,-2.3901;1.9463,-.2152,2.1964;1.3915,.032,2.963;1.3224,-.0975,1.4542;-.3437,.3356,3.7143;-.7806,-.4483,3.3349;-.6081,1.0509,3.1183;3.4818,1.684,.7391;3.2033,1.0085,1.3838;2.6599,2.1625,.5618;-3.7942,-1.0946,.8633;-3.5884,-1.2587,-.0698;.5633,-.1682,-.5606;-3.8971,-.1229,.9058; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF25/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2152.2324337647 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0631960922 0.000000 1.423922 0.000000 1.424240 2.321802 0.000000 1.441185 2.296744 2.314598 0.000000 1.436060 2.382079 2.331718 2.373222 0.000000 2.986228 2.021152 4.170515 3.003270 3.656410 0.000000 4.722160 5.135533 4.967528 5.904070 3.542094 6.420266 0.000000 5.385697 6.446357 5.953422 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3844,-1.4296,.7236;-1.7519,-1.4554,1.1197;.4324,-1.7827,1.8356;-.2276,-2.4526,-.2793;.0261,-.1473,.224;-3.1706,-1.854,-.2635;.4724,3.1652,1.3964;2.5173,1.9333,-2.3222;2.7627,1.8666,-1.387;-1.5004,1.0361,-1.5534;-2.4129,1.2261,-1.2155;2.2196,1.0303,-2.5331;-1.0266,1.8918,-1.7253;-3.769,-1.6953,-1.008;-3.1933,-1.7415,-1.7882;1.0942,3.5915,.7766;1.8403,2.9747,.75;-3.9663,1.1172,-.4842;-3.8022,1.1453,.48;-4.1358,.1768,-.6791;-1.3189,-1.4694,-2.7454;-1.4127,-.5339,-2.4653;-.9978,-1.9375,-1.9602;2.4122,-3.3494,.5301;1.9564,-2.951,1.2857;1.6875,-3.4362,-.104;2.5746,.9835,.5904;3.1771,.2753,.2672;1.6832,.6141,.4301;.05,3.2197,-1.8323;.3027,3.499,-.9292;.8914,2.877,-2.1926;1.525,-.7285,-2.2939;1.0801,-.6302,-1.4335;.8179,-1.0476,-2.8763;-.47,1.7782,2.2865;.188,1.4464,2.9296;-.3601,1.1486,1.548;1.7355,.3834,3.307;2.2607,.6514,2.5313;1.3619,-.4692,3.042;-3.154,.8401,2.2168;-2.353,1.3589,2.414;-2.8035,-.0512,2.0801;3.8209,-1.178,-.6037;3.3254,-1.1527,-1.4367;-.6171,.2849,-.4087;3.4859,-1.9851,-.1645; 0.2383652 0.2020366 0.1853777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 9.75D-06 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1105 1105 1105 1105 1105 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40040142780 -1471.45748194967 -0.057080521870 -1471.45780258325 -0.000320633572 -1471.45844268741 -0.000640104159 -1471.45848998933 -0.000047301928 -1471.45849152385 -0.000001534513 -1471.45849167910 -0.000000155251 -1471.45849170024 -0.000000021140 -1471.45849170066 -0.000000000427 -1471.45849170074 -0.000000000071 -1471.45849170 10 1.466592483522e+03 -7.809622570049e+03 2.719402357154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT8417.500S Tue Nov 5 22:27:32 2024 -24.56786 -24.56508 -24.56460 -19.05434 -19.04955 -19.03824 -19.03819 -19.03575 -19.03555 -19.03503 -19.03348 -19.03190 -19.02862 -19.02687 -19.02658 -19.02589 -19.01659 -19.01369 -6.76846 -1.11753 -1.07734 -1.07313 -0.94783 -0.94049 -0.93852 -0.93102 -0.92872 -0.92457 -0.92133 -0.91990 -0.91817 -0.91658 -0.91426 -0.91289 -0.90428 -0.89953 -0.89164 -0.49708 -0.46343 -0.45906 -0.45398 -0.45208 -0.44926 -0.44668 -0.44275 -0.44152 -0.43987 -0.43795 -0.43517 -0.42869 -0.42710 -0.42448 -0.41914 -0.41619 -0.41382 -0.36659 -0.35787 -0.35235 -0.34485 -0.33451 -0.33061 -0.32937 -0.32771 -0.32422 -0.31894 -0.31584 -0.31037 -0.30775 -0.30409 -0.30236 -0.29930 -0.29149 -0.29044 -0.28834 -0.28300 -0.26959 -0.25022 -0.24384 -0.24191 -0.23926 -0.23596 -0.23499 -0.23368 -0.23093 -0.22957 -0.22796 -0.22543 -0.22431 -0.22243 -0.21272 -0.20880 0.07143 0.09837 0.10063 0.10396 0.13884 0.14200 0.14764 0.15018 0.15262 0.17826 0.18522 0.18751 0.18944 0.19039 0.19379 0.19538 0.19887 0.21842 0.22313 0.22653 0.22910 0.23199 0.23274 0.23367 0.23979 0.24076 0.24383 0.24733 0.24884 0.25694 0.25985 0.26382 0.26685 0.27126 0.27435 0.27685 0.27995 0.28353 0.28638 0.29088 0.29333 0.29791 0.30099 0.30254 0.30480 0.30521 0.30953 0.31036 0.31273 0.31470 0.31677 0.31910 0.32460 0.32545 0.32772 0.33142 0.33204 0.33779 0.33885 0.34204 0.34310 0.34802 0.34913 0.35082 0.35679 0.35816 0.36275 0.36618 0.36864 0.37426 0.37760 0.37908 0.38722 0.39519 0.39864 0.40338 0.40849 0.41470 0.42286 0.42949 0.43509 0.43746 0.44511 0.44984 0.45790 0.45854 0.46871 0.47639 0.48647 0.48970 0.49581 0.50257 0.51087 0.51982 0.53022 0.53592 0.53931 0.54466 0.54771 0.55502 0.56510 0.56789 0.57224 0.57602 0.58356 0.59111 0.59449 0.59595 0.59900 0.60511 0.60787 0.61002 0.61352 0.61684 0.62135 0.62785 0.62879 0.63276 0.63840 0.63921 0.64301 0.64621 0.65086 0.65668 0.65918 0.66718 0.67036 0.68082 0.68336 0.69146 0.69308 0.69641 0.70251 0.70518 0.71362 0.71636 0.72084 0.73254 0.73325 0.74188 0.74471 0.74772 0.76516 0.76669 0.77434 0.78216 0.78378 0.78492 0.79509 0.80089 0.80321 0.80897 0.81397 0.81520 0.82056 0.83062 0.83883 0.84503 0.84723 0.85512 0.85849 0.86660 0.87609 0.88136 0.88189 0.89043 0.89512 0.89971 0.90499 0.90981 0.92296 0.93137 0.93455 0.94405 0.95056 0.95426 0.95770 0.96801 0.97455 0.97748 0.97833 0.98808 0.99070 0.99733 1.00005 1.00331 1.00875 1.01168 1.01254 1.01574 1.02028 1.02163 1.02894 1.03194 1.03358 1.03718 1.04280 1.04667 1.04933 1.05574 1.05699 1.06621 1.07269 1.07340 1.07359 1.07863 1.08588 1.09178 1.09548 1.09746 1.09796 1.10376 1.10805 1.10955 1.11432 1.11784 1.12115 1.12347 1.12570 1.13057 1.13467 1.13987 1.14463 1.14704 1.14908 1.15330 1.15612 1.16105 1.16789 1.17132 1.17532 1.17820 1.18114 1.18553 1.19150 1.19283 1.20441 1.21385 1.21520 1.22068 1.22699 1.22844 1.23556 1.24358 1.24985 1.25368 1.25808 1.26356 1.26568 1.27013 1.27558 1.27969 1.29105 1.29498 1.30213 1.30331 1.30746 1.31368 1.31511 1.32082 1.33023 1.33356 1.33970 1.34405 1.34757 1.35776 1.36184 1.37007 1.37111 1.37618 1.38162 1.39305 1.39349 1.39645 1.40321 1.40924 1.41711 1.41843 1.42015 1.42974 1.43715 1.44430 1.44809 1.45174 1.45476 1.46182 1.46961 1.47334 1.47802 1.48335 1.48765 1.49415 1.49699 1.50849 1.51774 1.52295 1.52706 1.53450 1.53628 1.54354 1.54441 1.55531 1.56077 1.56637 1.57542 1.58001 1.58128 1.58834 1.59246 1.60410 1.61474 1.61752 1.62056 1.62778 1.63166 1.63822 1.64104 1.64752 1.65264 1.66204 1.67477 1.68698 1.68759 1.69676 1.70601 1.71508 1.72954 1.73348 1.74045 1.74809 1.75149 1.75819 1.76879 1.77962 1.78543 1.78894 1.79946 1.80638 1.81801 1.82019 1.83095 1.84048 1.85449 1.86370 1.86850 1.87960 1.91114 1.91802 1.94068 1.94542 1.95399 1.96362 1.98188 1.99077 1.99920 2.01308 2.01946 2.03156 2.03292 2.04951 2.05765 2.07534 2.08187 2.09328 2.09993 2.10259 2.11378 2.12853 2.13939 2.15231 2.15939 2.16383 2.17283 2.18293 2.19286 2.20724 2.21321 2.21973 2.23459 2.23987 2.24612 2.25035 2.26176 2.27187 2.27650 2.27930 2.29376 2.30379 2.31054 2.32547 2.33093 2.35521 2.37415 2.40787 2.42747 2.45569 2.46259 2.48024 2.52671 2.56270 2.57584 2.62220 2.63321 2.77298 2.77610 2.78739 2.80295 2.80442 2.80790 2.81672 2.82231 2.83825 2.84893 2.86751 2.87341 2.87858 2.88258 2.89489 2.90066 2.91244 2.92415 2.93238 2.94109 2.94702 2.95630 2.96488 2.97649 3.00519 3.01690 3.04970 3.06064 3.08817 3.11138 3.14181 3.17310 3.19193 3.21556 3.23347 3.24978 3.26751 3.27328 3.27843 3.28256 3.28719 3.29835 3.30339 3.31170 3.31542 3.32221 3.32825 3.34091 3.35160 3.35775 3.36411 3.36885 3.38722 3.40089 3.40790 3.41481 3.42566 3.43497 3.44435 3.44660 3.46196 3.46563 3.47551 3.48197 3.48610 3.49072 3.49464 3.50707 3.51345 3.51612 3.52059 3.52515 3.52967 3.53858 3.54287 3.54616 3.55235 3.55586 3.56212 3.57309 3.57893 3.58876 3.59267 3.59529 3.60224 3.60987 3.61871 3.63032 3.63126 3.64109 3.64279 3.65681 3.66767 3.67033 3.67351 3.67587 3.68066 3.69088 3.70299 3.71158 3.71611 3.72413 3.75375 3.75863 3.77276 3.79548 3.81421 3.82313 3.90270 3.92936 3.94923 3.97183 3.98366 3.98794 4.00941 4.01877 4.02887 4.04223 4.04945 4.07597 4.08759 4.10139 4.11503 4.12649 4.14421 4.16204 4.17969 4.18552 4.20086 4.20447 4.20989 4.22103 4.23358 4.24244 4.24699 4.25032 4.25666 4.27445 4.28045 4.28864 4.29216 4.30013 4.30642 4.31559 4.31861 4.32381 4.34038 4.35542 4.36126 4.36866 4.37979 4.39273 4.39844 4.40681 4.41415 4.42229 4.43127 4.43481 4.44096 4.45057 4.46716 4.47945 4.48375 4.49903 4.51055 4.53603 4.54776 4.57885 4.59424 4.62512 4.68828 4.74917 4.76508 4.77602 4.79168 4.80130 4.80738 4.81868 4.82757 4.83073 4.83577 4.83897 4.84614 4.85230 4.85974 4.87284 4.88029 4.89329 4.89647 4.90620 4.91245 4.92586 4.93205 4.94978 4.95313 4.95753 4.96859 4.97692 4.98473 4.98825 5.00062 5.00896 5.01072 5.02269 5.03415 5.04052 5.05413 5.06106 5.08251 5.08928 5.10732 5.10765 5.11192 5.11261 5.11686 5.13104 5.13397 5.13548 5.14328 5.14727 5.15679 5.16044 5.16407 5.17019 5.19537 5.20205 5.23927 5.24490 5.25607 5.27055 5.27664 5.27843 5.28283 5.28970 5.29592 5.29978 5.30760 5.31094 5.31550 5.31875 5.32694 5.33061 5.33970 5.34921 5.35621 5.36371 5.36505 5.37367 5.37838 5.38021 5.38798 5.39270 5.39617 5.39818 5.40178 5.40513 5.41095 5.41437 5.41995 5.42527 5.42941 5.43214 5.43780 5.44303 5.44439 5.46194 5.47373 5.47724 5.48829 5.49082 5.50866 5.51556 5.52206 5.53034 5.53087 5.53656 5.54218 5.54321 5.54936 5.55242 5.56066 5.56423 5.56555 5.57430 5.59064 5.60196 5.61920 5.62983 5.63760 5.65537 5.66783 5.67047 5.67955 5.68721 5.68822 5.69082 5.69224 5.69446 5.69706 5.70004 5.70145 5.70437 5.70949 5.71572 5.72208 5.72749 5.72879 5.73511 5.73828 5.74356 5.75439 5.75845 5.76331 5.77671 5.78283 5.79019 5.79808 5.81302 5.82019 5.83736 5.84223 5.84529 5.85735 5.86024 5.87351 5.87945 5.89248 5.89520 5.92418 5.93331 5.94189 5.95473 5.97162 5.99159 6.00712 6.04242 6.07039 6.10548 6.18391 6.25501 6.59588 6.63357 6.66587 6.68178 6.71941 6.73198 6.75034 6.75496 6.75742 6.76894 6.78600 6.83592 6.83993 6.84658 6.88629 6.94261 6.95408 6.99313 7.03512 7.04360 7.07867 7.08241 7.08492 7.09339 7.09684 7.09915 7.11164 7.11304 7.11713 7.12430 7.12991 7.13137 7.13609 7.14477 7.15068 7.15743 7.16314 7.16773 7.17141 7.17523 7.18323 7.18697 7.19353 7.20060 7.20606 7.21299 7.23005 7.23998 7.25949 7.26568 7.34414 7.42063 7.47221 7.50124 7.54755 7.55719 7.77670 8.15364 8.17317 14.43786 14.45250 14.45554 14.45887 14.45996 14.46173 14.46432 14.46863 14.47282 14.47288 14.47458 14.47673 14.47834 14.48072 14.48483 14.48747 14.49482 14.49687 14.50332 14.50481 14.51438 14.51715 14.51991 14.52538 14.52906 14.53106 14.53454 14.53789 14.54208 14.54723 14.54869 14.55464 14.55606 14.56818 14.57327 14.57742 14.58053 14.58861 14.59782 14.60123 14.61332 14.63917 14.67719 14.69433 14.74440 14.75475 14.76355 14.76968 14.77038 14.77443 14.77718 14.77870 14.78746 14.78904 14.80181 14.81594 14.84062 14.85378 14.86880 14.88227 15.08124 15.12126 15.17151 15.17798 15.17912 15.18683 15.18850 15.18907 15.19164 15.19305 15.19388 15.19837 15.20409 15.20600 15.21079 16.18614 19.45228 19.47514 19.49093 19.49227 19.50073 19.51339 19.53710 19.54201 19.57994 19.60256 19.61977 19.66403 19.68347 19.73366 19.74359 50.09898 50.11313 50.11931 50.12631 50.12933 50.13031 50.13926 50.14836 50.15647 50.16671 50.17204 50.17927 50.18220 50.22920 50.36116 67.11319 67.16529 67.18358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.381345 -0.366088 -0.583974 -0.503531 -1.461196 0.274162 0.322735 -0.582910 0.261868 -1.034611 0.466188 0.297920 0.494149 -0.554836 0.265353 -0.594944 0.262882 -0.695141 0.348395 0.319474 -0.707331 0.394255 0.291742 -0.570412 0.282670 0.279537 -0.884875 0.407763 0.480887 -0.689382 0.337376 0.326911 -0.695096 0.419326 0.278799 -0.824110 0.323669 0.473198 -0.624767 0.329677 0.296430 -0.615355 0.320802 0.289398 -0.615225 0.250626 0.773780 0.352467 -1.00000 1.4384 -3.2070 0.3637 3.5336 -181.6075 -164.0418 -153.5896 1.4478 -0.7981 3.9020 -15.1945 2.3711 12.8234 1.4478 -0.7981 3.9020 44.2398 -68.4239 -13.2143 -19.9551 4.9025 15.7483 -3.3656 -33.5049 20.5239 18.3263 -4714.0380 -3252.5029 -2561.5006 127.6923 61.0357 -0.5275 85.1634 -43.0229 -21.9899 -1295.5556 -1181.2710 -942.2377 -10.6558 -36.3256 -55.9160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4584917 RMSD=4.166e-09 Dipole=-1.1389489,0.7939756,0.0715195 Quadrupole=-5.7338368,-0.3469913,6.0808281,-2.9020392,8.0740883,3.4838265 PG=C01 [X(B1F3H29O15)] 0 -0.345435489 1.5617952769 0.1154844211 0 0.800148851 2.3663170542 -0.1451604173 0 -0.926462001 1.9605832061 1.3531583694 0 -1.2958498693 1.8492844099 -0.9290619351 0 -0.040490165 0.159419919 0.1666625432 0 1.3519486015 2.7034444414 -2.0600806666 0 1.8049340228 -2.108126676 2.1664308769 0 -1.3780586227 -3.692845262 -0.4573791953 0 -1.3887183947 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