Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OBF3OH CONF6 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:.5687,1.3405,-.8082;.7315,.7983,-2.1242;1.8357,1.8248,-.4034;-.3292,2.4141,-.8843;.0457,.355,.0944;-3.8541,1.6297,-.5865;3.7229,-.853,1.2567;-.2526,-3.2422,-2.8857;.6461,-2.8761,-2.7745;-2.9838,1.9447,-2.2787;-2.8518,1.0739,-2.6671;-.4657,-3.6105,-2.0246;-2.1109,2.2057,-1.9651;-4.0354,1.2971,.3085;-3.6382,.4108,.2911;3.1532,-1.0837,2.0095;2.8484,-.2167,2.3491;-.5837,-1.6091,3.7009;.3544,-1.705,3.8784;-.6833,-.673,3.4242;-1.6638,-.862,-2.8786;-1.2818,-1.7517,-3.0218;-.8931,-.3009,-2.7344;4.1836,-.2089,-.5562;3.6045,.5588,-.6021;3.7875,-.8404,-1.1685;-.504,.9203,2.6845;-1.2172,1.5949,2.6081;-.3164,.7031,1.7467;1.2684,-1.9812,.3884;1.9337,-1.7732,1.0953;.4978,-2.4808,.7695;-2.3586,-.9738,-.1412;-1.5821,-.4038,.0233;-2.3264,-1.0652,-1.1109;2.2299,1.4579,2.6887;2.2546,1.8399,1.8062;1.2759,1.382,2.8772;-.9767,-3.0029,1.3391;-1.6074,-2.4473,.8484;-.9487,-2.6131,2.2371;2.0882,-1.8661,-2.1422;1.7433,-.9869,-2.3389;1.8343,-2.0108,-1.2008;-2.3411,2.7468,1.8708;-3.0256,2.2344,1.3804;.5751,-.4784,.1613;-1.779,3.1007,1.1765; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521614/Gau-434125.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521614/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF6/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 CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 9 10 10 14 14 15 16 16 17 18 18 18 20 21 21 21 24 24 27 27 27 28 30 30 30 30 32 33 33 33 36 36 39 39 42 42 45 45 2 3 4 5 29 34 47 10 14 16 24 9 12 22 42 11 13 15 46 33 17 31 36 19 20 41 27 22 23 35 25 26 28 29 38 45 31 32 44 47 39 34 35 40 37 38 40 41 43 44 46 48 1.4326 1.4155 1.4017 1.4351 1.7269 1.7974 0.9897 1.9288 0.9719 0.9718 1.9783 0.9767 0.9605 1.8163 1.8708 0.9626 0.9635 0.9713 1.7457 1.9343 0.9798 1.6729 1.8171 0.9595 0.9812 1.8122 1.7657 0.9788 0.9641 1.8988 0.9627 0.9647 0.9847 0.9807 1.8488 1.7702 0.9928 0.9943 1.6872 1.6705 1.6647 0.9772 0.9745 1.9273 0.9619 0.9754 0.9733 0.9793 0.9647 0.9857 0.9856 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 29 29 34 10 16 9 9 12 8 6 6 11 6 6 15 14 7 7 17 19 19 20 22 22 23 8 7 7 25 20 20 20 28 28 29 27 31 31 31 32 32 44 16 15 15 15 34 34 35 21 17 17 37 27 32 32 40 33 9 9 43 28 28 46 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 8 8 9 10 10 10 14 14 14 15 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 31 33 33 33 33 33 33 35 36 36 36 38 39 39 39 40 42 42 42 45 45 45 3 4 5 4 5 5 29 34 47 34 47 47 14 24 12 22 22 42 11 13 13 15 46 46 33 17 31 31 20 41 41 23 35 35 21 25 26 26 28 29 38 29 38 38 45 32 44 47 44 47 47 30 34 35 40 35 40 40 33 37 38 38 36 40 41 41 39 43 44 44 46 48 48 106.8912 108.2303 111.0547 109.0809 112.4102 109.0634 122.671 126.5186 115.2029 86.1626 102.5499 97.5619 161.4431 157.4681 104.2246 102.8461 104.8463 161.8275 105.5484 99.641 104.6043 102.6823 105.8875 105.3261 158.0694 103.9412 95.8414 109.1074 104.285 106.9165 106.2824 103.8209 100.0852 101.656 162.9537 99.398 105.8345 104.1725 125.2502 102.7204 106.2269 102.4756 122.2939 88.3303 159.717 110.5909 116.7182 100.7417 127.7468 100.516 91.5418 164.5886 94.0459 108.1417 133.6577 101.3006 92.8551 115.2332 158.1022 100.7087 107.3001 103.494 160.1943 102.8567 99.416 104.6937 161.4127 98.4798 92.5717 103.6714 108.0474 99.7396 103.7781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 18 5 30 5 18 30 14 5 16 18 5 30 5 18 30 14 5 17 20 29 32 34 41 44 46 47 17 20 29 32 34 41 44 46 47 36 27 27 39 33 39 42 45 30 36 27 27 39 33 39 42 45 30 2 7 6 6 8 1 1 1 17 2 7 6 6 8 1 1 1 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.8589 180.6334 167.3457 166.7191 166.5773 169.6355 170.7527 182.6582 182.3084 177.3698 181.4923 181.9348 177.8707 173.7657 181.392 177.9045 171.3281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 4 4 4 1 1 1 34 34 34 47 47 47 1 1 1 29 29 29 34 34 34 1 1 1 29 29 29 47 47 47 14 14 10 10 24 24 16 16 12 22 9 12 8 8 6 6 46 6 6 15 15 14 14 14 7 7 31 31 7 17 19 19 19 41 41 41 19 19 20 20 23 35 22 23 7 20 29 38 20 28 29 27 27 32 44 47 31 31 44 44 47 47 31 31 32 32 47 47 15 34 40 15 34 35 17 37 32 41 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 24 27 27 27 27 27 27 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 39 39 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 10 10 14 14 16 16 24 24 9 9 22 22 42 42 11 15 15 45 45 45 45 33 33 33 36 36 36 36 31 31 27 27 27 27 27 27 39 39 39 39 22 22 35 35 25 28 28 28 38 38 38 45 45 31 31 31 39 39 39 39 39 39 42 42 42 42 42 42 35 35 35 40 40 40 38 38 40 40 29 34 47 29 34 47 29 34 47 20 28 38 20 28 38 20 28 38 31 32 44 31 32 44 31 32 44 15 35 40 15 35 40 15 35 40 11 13 15 46 17 31 25 26 42 42 21 21 43 44 13 33 33 28 48 28 48 34 35 40 37 38 37 38 30 30 28 29 38 28 29 38 32 40 32 40 8 8 33 33 26 45 45 45 36 36 36 46 48 16 16 16 40 41 40 41 40 41 9 43 9 43 9 43 21 21 21 39 39 39 27 27 33 33 -177.9102 -65.8295 56.1392 62.3855 174.4662 -63.5651 -58.7209 53.3598 175.3285 -165.2477 63.3931 -59.1567 62.8609 -68.4982 168.952 -34.1505 -165.5097 71.9405 87.0688 -160.046 -31.214 -50.2556 62.6296 -168.5383 -136.8476 -23.9624 104.8696 -72.4743 37.5568 152.8346 59.4946 169.5258 -75.1964 162.0573 -87.9115 27.3663 57.0668 -51.1573 -33.3558 76.8708 -71.0908 40.2818 42.8461 -64.9064 -58.3917 50.8118 -42.4782 66.2564 -60.7392 43.496 -104.604 37.8107 -72.8367 -116.8966 -14.0293 -9.9581 92.9091 42.2708 -61.0203 140.117 30.5837 137.3203 -68.2736 38.4631 -38.4047 68.5578 -158.3464 86.8942 -3.4304 92.3259 -22.4335 -112.758 -37.0671 -140.417 71.5944 -31.7555 40.95 -63.8283 102.7838 -3.7414 -109.0898 -123.3925 -7.7651 88.2351 87.7999 -118.6881 -14.9645 71.3864 -36.6775 -153.9652 48.9291 -48.3179 132.5956 26.1842 -64.172 -170.5834 29.7739 -76.6376 162.049 -98.9541 4.5923 103.5892 -97.0409 1.956 101.9569 3.8401 -94.8058 -107.7485 -9.3976 94.5125 -51.4233 54.532 -25.2382 78.2551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2120.7877195875 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.35D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 39 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00105 0.00173 0.00384 0.00449 0.00513 0.00579 0.00604 0.00622 0.00658 0.00751 0.00804 0.00854 0.01032 0.01054 0.01161 0.01286 0.01539 0.01609 0.01724 0.01909 0.02040 0.02229 0.02285 0.02495 0.02531 0.02771 0.02868 0.03108 0.03204 0.03363 0.03722 0.03833 0.03911 0.04088 0.04270 0.04307 0.04477 0.04743 0.04784 0.04836 0.04943 0.05023 0.05151 0.05274 0.05356 0.05467 0.05530 0.05644 0.05785 0.05870 0.05996 0.06154 0.06172 0.06252 0.06306 0.06406 0.06490 0.06606 0.06726 0.06761 0.06961 0.07110 0.07283 0.07311 0.07531 0.07705 0.07855 0.07974 0.08031 0.08388 0.08942 0.09227 0.09305 0.09484 0.09876 0.10028 0.10296 0.10916 0.11328 0.11403 0.11697 0.11816 0.12055 0.12415 0.12630 0.12767 0.13700 0.14227 0.15553 0.15744 0.16218 0.16281 0.17496 0.18653 0.20131 0.21540 0.24090 0.25873 0.28003 0.30193 0.33225 0.34115 0.37248 0.40221 0.41209 0.42617 0.43842 0.44263 0.45876 0.46509 0.47491 0.48071 0.49062 0.49586 0.49942 0.50245 0.50688 0.51035 0.51142 0.51490 0.51893 0.52879 0.52933 0.53957 0.54232 0.54566 0.54754 0.54863 0.55132 0.55216 0.55326 0.55565 0.55748 0.56011 0.58810 0.73680 0.91886 -5.66338014e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 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1.81941 2.14431 1.78904 1.94739 1.77111 2.11856 1.49202 2.68902 1.92592 2.03468 1.77063 2.26913 1.71949 1.54467 2.80846 1.63830 1.85186 2.32872 1.76885 1.59987 2.05919 2.68577 1.74778 1.97476 1.80582 2.75024 1.81431 1.84941 1.83181 2.78520 1.72669 1.79620 1.80969 1.91378 1.74707 1.80513 2.89743 2.95422 3.13795 2.87104 2.96137 2.95004 2.92160 2.93199 3.23007 3.19791 3.06954 3.21404 3.16200 3.06122 3.06936 3.08453 3.11078 2.99252 -3.06969 -1.08238 1.01073 1.14162 3.12894 -1.06114 -0.99660 0.99072 3.08383 -3.00457 1.04011 -1.07015 0.99701 -1.24149 2.93143 -0.73008 -2.96857 1.20434 1.46714 -2.85565 -0.58260 -0.92717 1.03322 -2.97691 -2.50596 -0.54557 1.72749 -1.22630 0.65947 2.71868 1.06497 2.95074 -1.27324 2.89133 -1.50608 0.55313 1.16839 -0.74163 -0.78634 1.13070 -1.24867 0.66612 0.79160 -1.11032 -1.79309 0.27564 -0.28862 1.66164 -0.66013 1.19632 -1.86240 0.66602 -1.22187 -2.15787 -0.36312 -0.31217 1.48258 0.74433 -1.05319 2.41943 0.50759 2.37919 -1.20483 0.66677 -0.61389 1.24843 -2.46396 1.87383 0.33172 1.74317 -0.20223 -1.74435 -0.89415 -2.75998 1.07737 -0.78845 0.56410 -1.32376 2.09174 0.18017 -1.94865 -2.10557 -0.12961 1.47099 1.65894 -1.87313 -0.11560 1.33264 -0.55760 -2.62662 0.82513 -0.81725 2.43777 0.54757 -0.86728 -2.75749 0.65539 -1.23482 2.81290 -1.70197 -0.04664 1.72167 -1.72621 0.04210 1.58322 -0.11749 -1.82896 -1.76466 -0.07314 1.73834 -1.05344 0.82125 -0.60004 1.33868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001684 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.797317e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 9 10 10 14 14 15 16 16 17 18 18 18 20 21 21 21 24 24 27 27 27 28 30 30 30 30 32 33 33 33 36 36 39 39 42 42 45 45 2 3 4 5 29 34 47 10 14 16 24 9 12 22 42 11 13 15 46 33 17 31 36 19 20 41 27 22 23 35 25 26 28 29 38 45 31 32 44 47 39 34 35 40 37 38 40 41 43 44 46 48 1.4551 1.4281 1.4125 1.4284 1.7451 1.7936 0.9881 1.9097 0.9762 0.9761 1.9284 0.9835 0.9619 1.8849 1.8206 0.9699 0.9684 0.9745 1.8093 1.9472 0.9793 1.739 1.8693 0.9616 0.9857 1.8501 1.7583 0.9777 0.971 1.9396 0.9689 0.9705 0.9833 0.983 1.9138 1.8305 0.9896 0.9898 1.7402 1.7144 1.7386 0.9806 0.9755 1.9244 0.968 0.9757 0.9759 0.9787 0.9708 0.9859 0.9844 0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 29 29 34 10 16 9 9 12 8 6 6 11 6 6 15 14 7 7 17 19 19 20 22 22 23 8 7 7 25 20 20 20 28 28 29 27 31 31 31 32 32 44 16 15 15 15 34 34 35 21 17 17 37 27 32 32 40 33 9 9 43 28 28 46 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 8 8 9 10 10 10 14 14 14 15 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 31 33 33 33 33 33 33 35 36 36 36 38 39 39 39 40 42 42 42 45 45 45 3 4 5 4 5 5 29 34 47 34 47 47 14 24 12 22 22 42 11 13 13 15 46 46 33 17 31 31 20 41 41 23 35 35 21 25 26 26 28 29 38 29 38 38 45 32 44 47 44 47 47 30 34 35 40 35 40 40 33 37 38 38 36 40 41 41 39 43 44 44 46 48 48 106.1901 107.6132 110.8269 109.7072 112.4966 109.8385 121.1792 124.018 114.295 89.8448 104.3378 98.4344 161.1211 159.4158 105.021 100.4207 113.9855 165.5622 108.2138 100.6779 104.6395 102.4689 103.552 105.7548 157.1256 103.8427 96.4045 107.3823 104.9048 114.8587 106.0644 103.7656 110.0202 101.7122 158.9806 100.9884 107.7093 104.2449 122.8456 102.5027 111.5972 101.4753 121.3834 85.483 154.0771 110.3453 116.5768 101.4471 130.0182 98.5164 88.499 160.9148 93.8691 106.1038 133.4226 101.3474 91.6651 117.9863 153.8864 100.1414 113.1454 103.4655 157.5767 103.9513 105.9648 104.953 159.5783 98.9366 102.9179 103.6882 109.6451 100.0992 103.4248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 16 18 5 30 5 18 30 14 5 16 18 5 30 5 18 30 14 17 20 29 32 34 41 44 46 47 17 20 29 32 34 41 44 46 36 27 27 39 33 39 42 45 30 36 27 27 39 33 39 42 45 2 7 6 6 8 1 1 1 17 2 7 6 6 8 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.2659 179.7874 164.5004 169.6735 169.0387 167.4031 167.9902 185.0743 183.2308 175.8772 184.1526 181.1663 175.3934 175.8768 176.7363 178.2236 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 3 3 3 4 4 4 1 1 1 34 34 34 47 47 47 1 1 1 29 29 29 34 34 34 1 1 1 29 29 29 47 47 47 14 14 10 10 24 24 16 16 12 22 9 12 8 8 6 6 46 6 6 15 15 14 14 14 7 7 31 31 7 17 19 19 19 41 41 41 19 19 20 20 23 35 22 23 7 20 29 38 20 28 29 27 27 32 44 47 31 31 44 44 47 47 31 31 32 32 47 47 15 34 40 15 34 35 17 37 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 24 27 27 27 27 27 27 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 39 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 10 10 14 14 16 16 24 24 9 9 22 22 42 42 11 15 15 45 45 45 45 33 33 33 36 36 36 36 31 31 27 27 27 27 27 27 39 39 39 39 22 22 35 35 25 28 28 28 38 38 38 45 45 31 31 31 39 39 39 39 39 39 42 42 42 42 42 42 35 35 35 40 40 40 38 38 40 29 34 47 29 34 47 29 34 47 20 28 38 20 28 38 20 28 38 31 32 44 31 32 44 31 32 44 15 35 40 15 35 40 15 35 40 11 13 15 46 17 31 25 26 42 42 21 21 43 44 13 33 33 28 48 28 48 34 35 40 37 38 37 38 30 30 28 29 38 28 29 38 32 40 32 40 8 8 33 33 26 45 45 45 36 36 36 46 48 16 16 16 40 41 40 41 40 41 9 43 9 43 9 43 21 21 21 39 39 39 27 27 33 -175.879 -62.0116 57.9119 65.4076 179.2749 -60.8015 -57.1014 56.7659 176.6895 -172.1696 59.5926 -61.3155 57.1075 -71.1304 167.9616 -41.8515 -170.0894 69.0026 84.0633 -163.6178 -33.3755 -53.123 59.1959 -170.5617 -143.5858 -31.2669 98.9755 -70.2645 37.7826 155.7696 61.0166 169.0637 -72.9494 165.6626 -86.2903 31.6966 66.9357 -42.5031 -45.0426 64.7943 -71.5403 38.1706 45.3515 -63.6223 -102.6599 15.8491 -16.5955 95.1356 -37.8687 68.5009 -106.7119 38.1644 -69.9996 -123.6368 -20.8077 -17.8861 84.9431 42.6403 -60.35 138.6159 29.0912 136.3265 -69.0249 38.2104 -35.1989 71.5046 -141.153 107.3932 19.0375 99.8927 -11.5611 -99.9168 -51.2562 -158.1619 61.7093 -45.1964 32.3653 -75.7969 119.8571 10.3345 -111.6535 -120.6279 -7.4249 84.277 95.0367 -107.3283 -6.6338 76.3545 -31.9447 -150.4677 47.292 -46.8032 139.6823 31.3831 -49.6738 -157.973 37.5625 -70.7367 161.1666 -97.5107 -2.6824 98.6403 -98.909 2.4138 90.7019 -6.743 -104.8025 -101.0973 -4.1788 99.6106 -60.3469 47.0662 -34.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0600509660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.5687,1.3406,-.8082;.7315,.7983,-2.1242;1.8357,1.8248,-.4034;-.3292,2.4141,-.8843;.0457,.3551,.0944;-3.8541,1.6297,-.5865;3.7228,-.8531,1.2567;-.2526,-3.2422,-2.8856;.646,-2.8761,-2.7745;-2.9838,1.9447,-2.2787;-2.8518,1.0739,-2.6671;-.4657,-3.6105,-2.0246;-2.1108,2.2057,-1.9651;-4.0354,1.297,.3085;-3.6382,.4108,.2911;3.1533,-1.0837,2.0095;2.8484,-.2167,2.3492;-.5837,-1.6091,3.7009;.3544,-1.705,3.8784;-.6833,-.673,3.4242;-1.6638,-.862,-2.8786;-1.2818,-1.7517,-3.0218;-.8931,-.3009,-2.7344;4.1836,-.2089,-.5562;3.6045,.5588,-.6021;3.7875,-.8404,-1.1685;-.504,.9203,2.6845;-1.2172,1.5949,2.6081;-.3164,.7031,1.7467;1.2684,-1.9812,.3884;1.9337,-1.7732,1.0953;.4978,-2.4808,.7695;-2.3586,-.9738,-.1412;-1.5821,-.4038,.0233;-2.3264,-1.0652,-1.1109;2.2299,1.4579,2.6887;2.2546,1.8399,1.8062;1.2759,1.382,2.8772;-.9767,-3.0029,1.3391;-1.6074,-2.4473,.8484;-.9487,-2.6131,2.2371;2.0883,-1.8661,-2.1422;1.7433,-.9869,-2.3389;1.8343,-2.0108,-1.2009;-2.3411,2.7468,1.8708;-3.0256,2.2344,1.3804;.5751,-.4784,.1613;-1.779,3.1007,1.1765; 0.000000 1.432620 0.000000 1.415507 2.287900 0.000000 1.401688 2.296419 2.294691 0.000000 1.435135 2.364167 2.369005 2.310494 0.000000 4.437842 4.907516 5.696120 3.623370 4.158970 0.000000 4.361665 4.806824 3.672598 5.628296 4.041252 8.183635 0.000000 5.098187 4.227690 6.016410 6.000404 4.680794 6.480111 6.218605 0.000000 4.653196 3.732453 5.397789 5.701798 4.362498 6.733575 5.459799 0.976721 0.000000 3.891991 3.891190 5.172877 3.034996 4.163718 1.928800 8.081157 5.893317 6.054895 0.000000 3.902116 3.634663 5.259383 3.367162 4.066718 2.375319 7.895251 5.043013 5.277241 0.962568 0.000000 5.202142 4.569504 6.121047 6.133103 4.525174 6.403865 5.992785 0.960481 1.528903 6.104585 5.296248 0.000000 3.044171 3.175696 4.261389 2.094205 3.509590 2.295908 7.332642 5.829178 5.837820 0.963549 1.524033 6.044676 0.000000 4.737869 5.374992 5.937649 4.050509 4.193903 0.971893 8.106353 6.716876 6.988279 2.866896 3.210070 6.501570 3.114294 0.000000 4.446526 5.007852 5.696119 4.042816 3.689602 1.517403 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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:.0808,.2541,-1.5572;.0239,1.7071,-1.5041;-1.0237,-.1585,-2.3628;1.2919,-.1033,-2.1902;.0375,-.3042,-.2431;4.163,-.0862,-.1484;-3.983,-.4952,-.4868;-.3109,4.3503,1.6397;-1.0267,3.8875,1.1492;3.6623,1.4019,-1.2355;3.2662,2.0765,-.6621;-.4726,4.1484,2.5662;2.9149,1.025,-1.7224;4.1006,-.8657,.436;3.4417,-.582,1.0955;-3.8195,-1.1996,.1688;-3.2996,-1.8651,-.3271;-.354,-3.2796,2.732;-1.228,-3.6797,2.7024;-.0446,-3.2768,1.7961;1.7355,2.8169,.4522;1.2053,3.491,.9215;1.1368,2.4932,-.2405;-3.6324,.9879,-1.6685;-2.8139,.6942,-2.0957;-3.3595,1.7423,-1.1225;.291,-2.9981,.0928;1.1781,-3.1418,-.3065;.1967,-2.0228,.0141;-1.9886,.3347,1.4136;-2.7046,-.2957,1.1507;-1.5349,.0174,2.2342;1.8362,.2921,1.7663;1.2801,-.0057,1.0155;1.9399,1.2407,1.5639;-2.0891,-2.7568,-1.4379;-1.7469,-2.0105,-1.9508;-1.3029,-3.0855,-.9628;-.3638,-.5423,3.3909;.487,-.2171,3.0405;-.3251,-1.5146,3.2859;-2.0174,2.7319,.1502;-1.3518,2.5012,-.5178;-2.0626,1.9296,.7214;2.6872,-2.6141,-1.1981;3.2675,-2.1002,-.5913;-.762,-.0515,.2798;2.3134,-1.9372,-1.778; 0.2217314 0.2067549 0.1724748 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 605 605 605 608 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.79D-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= 603 601 601 603 603 MxSgAt= 48 MxSgA2= 48. 1 -4.96308488e-01 6.34791967e-01 -1.97441618e-02 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 -0.001260039 -0.001854852 0.002501930 -0.000266836 -0.007042019 -0.007277802 0.009183335 -0.000085977 0.004321766 -0.008425847 0.006308958 -0.000479066 -0.002163249 -0.002825166 0.003055899 0.000027504 0.000822710 -0.003445731 0.002400261 0.000843041 -0.002142983 -0.002590768 -0.000116872 -0.002665807 0.003888474 0.000872704 0.000662576 -0.004396967 0.001507083 0.001617185 0.001062961 -0.004450277 -0.002655428 -0.000427227 -0.002390809 0.002752246 0.006197193 0.001673204 0.001839333 -0.002100663 0.001615914 0.002823628 0.001248562 -0.003806238 -0.000589750 0.000304415 -0.001859652 0.001565478 0.000110750 0.001999036 0.001556264 -0.002312437 -0.003234981 -0.000077315 0.003321077 -0.000139928 0.001823373 0.000087751 0.003417521 -0.000426648 -0.005027224 0.001131293 0.001021937 0.000615289 -0.000892857 -0.001265759 0.005158987 0.003651144 0.000631943 0.003045661 -0.001606479 0.004193608 -0.004019159 0.005123536 -0.000803819 -0.001837106 -0.003163984 -0.003781975 0.000109545 -0.000115222 0.003526809 -0.000399074 0.000176239 0.001071195 0.000568248 -0.000122051 -0.004205739 0.001067405 -0.001730758 -0.000201533 -0.000919946 -0.001195978 0.000281283 0.001514608 -0.000157015 -0.000086372 -0.003037864 -0.001998292 0.002805194 0.003891455 0.002345859 -0.000289245 -0.000314483 -0.000176655 -0.002513940 0.002704304 -0.002227420 0.002613269 -0.000363546 0.002381022 -0.005355685 -0.003253311 0.000430070 0.001057419 -0.000014822 -0.002472298 -0.000381380 -0.002828343 0.001627038 -0.001525169 -0.001022921 0.000301985 0.001642999 0.001906293 -0.001639169 -0.001345873 -0.001471453 0.005020772 -0.000905819 -0.000489237 -0.000232290 0.001412066 -0.000182609 0.000009048 0.003248876 -0.001696685 -0.000057578 -0.000778719 -0.000026582 0.002449848 -0.001536736 0.002434321 0.001886793 -0.003287981 0.009183335 0.002673994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39268579305 -1471.39268644084 -0.000000647788 -1471.39268644192 -0.000000001080 -1471.39268644897 -0.000000007056 -1471.39268644916 -0.000000000183 -1471.39268644932 -0.000000000160 -1471.39268645 6 1.466798781434e+03 -7.748885378798e+03 2.688923782377e+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) PT75990.900S Tue Nov 5 21:30:30 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 0.965948 -0.441942 -0.406075 -0.380670 -1.080355 0.355501 0.343656 -0.630536 0.362851 -0.592008 0.311959 0.252942 0.285619 -0.702049 0.333182 -0.710573 0.374427 -0.595480 0.227784 0.375277 -0.742821 0.459979 0.248729 -0.585617 0.282790 0.295475 -0.917236 0.450246 0.418834 -0.994839 0.443295 0.442963 -0.751719 0.360072 0.363126 -0.582028 0.245771 0.348569 -0.700003 0.344696 0.377845 -0.657064 0.269978 0.380591 -0.657657 0.420951 0.539620 0.245997 -1.00000 -24.57124 -24.56483 -24.56458 -19.05147 -19.04606 -19.04358 -19.03764 -19.03663 -19.03455 -19.03429 -19.03188 -19.03121 -19.03015 -19.02801 -19.02116 -19.01945 -19.01927 -19.01370 -6.77605 -1.11933 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1.17249 1.17636 1.18430 1.19279 1.19614 1.20043 1.20866 1.21538 1.21940 1.22444 1.22508 1.23835 1.25819 1.25988 1.27743 1.28536 1.29059 1.31767 1.32624 1.33810 1.34343 1.35835 1.36246 1.36627 1.36951 1.38117 1.38829 1.39186 1.39832 1.40377 1.40931 1.41702 1.42911 1.43264 1.43651 1.44617 1.44860 1.45438 1.45805 1.47113 1.47376 1.47655 1.48080 1.49596 1.49687 1.49988 1.50663 1.51465 1.51699 1.52685 1.53170 1.53407 1.54687 1.55081 1.55849 1.56346 1.57005 1.58293 1.58377 1.58575 1.58976 1.59680 1.60831 1.61479 1.61857 1.63528 1.64259 1.65031 1.65771 1.67169 1.67548 1.67735 1.69651 1.69947 1.71062 1.71737 1.72663 1.73828 1.74105 1.75583 1.76099 1.76270 1.77251 1.78317 1.79064 1.80082 1.80543 1.81605 1.82389 1.83742 1.84973 1.85292 1.86491 1.87161 1.87546 1.88989 1.89721 1.91289 1.92002 1.92455 1.93999 1.96848 1.98478 2.04200 2.09875 2.11340 2.13167 2.19699 2.20413 2.22441 2.23978 2.26308 2.26649 2.29263 2.29530 2.30412 2.32173 2.34067 2.34441 2.35090 2.35552 2.36181 2.37257 2.37942 2.39219 2.40685 2.41023 2.42663 2.44282 2.44945 2.46011 2.47986 2.48325 2.50171 2.51084 2.52715 2.55736 2.58023 2.59367 2.60280 2.62869 2.68608 2.69301 2.69834 2.71161 2.71999 2.75474 2.76502 2.77460 2.78758 2.79079 2.80280 2.80840 2.81881 2.82795 2.83536 2.84597 2.86600 2.87263 2.88025 2.89986 2.90345 2.91579 2.93314 2.95939 2.97918 3.00069 3.11918 3.16145 3.16908 3.17632 3.18746 3.18881 3.19419 3.19637 3.20139 3.20317 3.20740 3.21079 3.21601 3.21672 3.22166 3.22451 3.22994 3.23730 3.24126 3.24576 3.24997 3.25261 3.25529 3.25784 3.26365 3.26712 3.28072 3.28429 3.28598 3.30982 3.31670 3.33726 3.38977 3.40242 3.40965 3.42791 3.43048 3.43510 3.44010 3.45058 3.45399 3.45622 3.46860 3.47716 3.48481 3.49502 3.65968 3.76902 3.77753 3.78575 3.78888 3.79015 3.80232 3.80822 3.81982 3.82497 3.83663 3.84554 3.85876 3.86217 3.88413 3.89306 3.89867 3.91314 3.92523 3.93528 3.95002 3.97464 3.98016 3.98921 3.99472 4.00403 4.00666 4.01716 4.01905 4.02200 4.02608 4.02948 4.03756 4.04500 4.04645 4.06058 4.07260 4.10545 4.11056 4.17830 4.29686 4.31872 4.48001 4.73185 4.75436 5.08926 5.09887 5.11985 5.12338 5.13051 5.13854 5.14045 5.14398 5.15615 5.16976 5.20055 5.21120 5.24123 5.27771 5.33924 5.44304 5.46233 5.46771 5.47543 5.48224 5.50403 5.51373 5.52321 5.53227 5.54277 5.55212 5.56006 5.56705 5.59120 5.62300 5.72698 5.73226 5.73888 5.74632 5.74882 5.75850 5.76386 5.77069 5.77645 5.78423 5.79205 5.79726 5.80403 5.80764 5.85274 6.49554 6.49692 6.52724 6.53386 6.55702 6.58335 6.64775 6.76310 6.76729 14.68025 49.95720 49.98131 50.00253 50.00560 50.00745 50.01243 50.01564 50.01996 50.02636 50.03484 50.03943 50.04362 50.05984 50.07608 50.10936 66.94645 66.95755 66.96963 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 0.917101 -0.422225 -0.384788 -0.360965 -1.015782 0.349330 0.337038 -0.645448 0.383969 -0.602937 0.322080 0.246857 0.281348 -0.689588 0.327033 -0.684411 0.357929 -0.632030 0.236965 0.379788 -0.757883 0.460606 0.238725 -0.609689 0.285232 0.309409 -0.836856 0.408075 0.393391 -0.949150 0.432103 0.445615 -0.720986 0.356527 0.354588 -0.578808 0.248330 0.329973 -0.681375 0.326140 0.374639 -0.683098 0.250979 0.399328 -0.648157 0.402903 0.493171 0.255007 -1.00000 -6.29503498e-01 8.67124784e-01 4.42482228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6000 2.2040 1.1247 2.9466 -187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511 -21.2293 5.4237 15.8055 4.4458 -3.9078 3.2511 -25.5520 -26.7580 -38.4680 -20.8656 30.9929 35.5818 -1.7916 37.7746 18.9460 13.4374 -4904.9041 -3945.6299 -2346.9186 17.7664 -48.9222 95.8267 -99.3697 -28.9797 139.4135 -1381.0444 -1069.8418 -919.0659 13.7536 -51.3496 27.0720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3926864 5.642E-9 1.066E-5 -14.2687897,10.1260691,4.1427206,8.0531938,0.2275997,-0.6214746 C01 [X(B1F3H29O15)] 0.4640264 -0.8936029 -0.5745641 -0.000038943 0.000057799 0.000012689 0.000004464 -0.000013000 -0.000015376 0.000005910 -0.000003028 -0.000001173 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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:.512,1.2738,-.6702;.6276,.7192,-2.0106;1.8136,1.7465,-.3213;-.3884,2.3603,-.7334;.0235,.292,.2452;-3.8121,1.5325,-.6636;3.8199,-.7909,1.0666;-.1002,-3.0457,-3.5197;.7202,-2.7014,-3.1007;-2.8536,1.8178,-2.2905;-2.6657,.9529,-2.6873;-.3124,-3.8467,-3.0313;-2.0004,2.1193,-1.9456;-4.0199,1.2599,.2505;-3.644,.3618,.2928;3.3808,-1.0748,1.8908;3.0498,-.2392,2.2797;-.9091,-1.4544,3.9785;-.1132,-1.5897,4.501;-.8412,-.5281,3.6484;-1.63,-.7936,-2.7871;-1.2789,-1.6122,-3.1901;-.8336,-.2787,-2.5786;4.0273,-.1325,-.7341;3.4155,.6189,-.7276;3.6118,-.7736,-1.3325;-.4917,.9887,2.8305;-1.1687,1.6882,2.6919;-.3191,.6979,1.9074;1.3061,-2.0647,.4867;2.0311,-1.8641,1.1296;.5586,-2.5255,.9436;-2.364,-1.0652,-.0487;-1.5834,-.4936,.111;-2.3292,-1.1713,-1.0178;2.3,1.4468,2.5796;2.2203,1.7624,1.6679;1.3752,1.4059,2.8876;-.9927,-2.9572,1.5992;-1.6279,-2.4705,1.0405;-1.0443,-2.5249,2.4757;1.9472,-1.7703,-2.1299;1.5713,-.8803,-2.2256;1.7272,-2.0178,-1.2012;-2.1961,2.8053,1.6685;-2.9323,2.2957,1.2593;.579,-.5231,.3018;-1.5929,2.9608,.9294; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OBF3OH CONF6 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:.512,1.2738,-.6702;.6276,.7192,-2.0106;1.8136,1.7465,-.3213;-.3884,2.3603,-.7334;.0234,.292,.2452;-3.8121,1.5325,-.6636;3.8199,-.7909,1.0666;-.1002,-3.0457,-3.5197;.7202,-2.7014,-3.1007;-2.8536,1.8178,-2.2905;-2.6657,.9529,-2.6873;-.3124,-3.8467,-3.0313;-2.0004,2.1193,-1.9456;-4.0199,1.2599,.2505;-3.644,.3618,.2928;3.3808,-1.0748,1.8908;3.0498,-.2392,2.2797;-.9091,-1.4544,3.9785;-.1132,-1.5897,4.501;-.8412,-.5281,3.6484;-1.63,-.7936,-2.7871;-1.2789,-1.6122,-3.1901;-.8336,-.2787,-2.5786;4.0273,-.1325,-.7341;3.4155,.6189,-.7276;3.6118,-.7736,-1.3325;-.4917,.9887,2.8305;-1.1687,1.6882,2.6919;-.3191,.6979,1.9074;1.3061,-2.0647,.4867;2.0311,-1.8641,1.1296;.5586,-2.5255,.9436;-2.364,-1.0652,-.0487;-1.5834,-.4936,.111;-2.3292,-1.1713,-1.0177;2.3,1.4468,2.5796;2.2203,1.7624,1.6679;1.3752,1.4059,2.8876;-.9927,-2.9572,1.5992;-1.6279,-2.4705,1.0405;-1.0443,-2.5249,2.4757;1.9472,-1.7703,-2.1299;1.5713,-.8803,-2.2256;1.7272,-2.0178,-1.2012;-2.1961,2.8053,1.6685;-2.9323,2.2957,1.2593;.579,-.5231,.3018;-1.5929,2.9608,.9294; Optimization 14H2OBF3OH CONF6 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/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 9 10 10 14 14 15 16 16 17 18 18 18 20 21 21 21 24 24 27 27 27 28 30 30 30 30 32 33 33 33 36 36 39 39 42 42 45 45 2 3 4 5 29 34 47 10 14 16 24 9 12 22 42 11 13 15 46 33 17 31 36 19 20 41 27 22 23 35 25 26 28 29 38 45 31 32 44 47 39 34 35 40 37 38 40 41 43 44 46 48 1.4551 1.4281 1.4125 1.4284 1.7451 1.7936 0.9881 1.9097 0.9762 0.9761 1.9284 0.9835 0.9619 1.8849 1.8206 0.9699 0.9684 0.9745 1.8093 1.9472 0.9793 1.739 1.8693 0.9616 0.9857 1.8501 1.7583 0.9777 0.971 1.9396 0.9689 0.9705 0.9833 0.983 1.9138 1.8305 0.9896 0.9898 1.7402 1.7144 1.7386 0.9806 0.9755 1.9244 0.968 0.9757 0.9759 0.9787 0.9708 0.9859 0.9844 0.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 29 29 34 10 16 9 9 12 8 6 6 11 6 6 15 14 7 7 17 19 19 20 22 22 23 8 7 7 25 20 20 20 28 28 29 27 31 31 31 32 32 44 16 15 15 15 34 34 35 21 17 17 37 27 32 32 40 33 9 9 43 28 28 46 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 8 8 9 10 10 10 14 14 14 15 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 31 33 33 33 33 33 33 35 36 36 36 38 39 39 39 40 42 42 42 45 45 45 3 4 5 4 5 5 29 34 47 34 47 47 14 24 12 22 22 42 11 13 13 15 46 46 33 17 31 31 20 41 41 23 35 35 21 25 26 26 28 29 38 29 38 38 45 32 44 47 44 47 47 30 34 35 40 35 40 40 33 37 38 38 36 40 41 41 39 43 44 44 46 48 48 106.1901 107.6132 110.8269 109.7072 112.4966 109.8385 121.1792 124.018 114.295 89.8448 104.3378 98.4344 161.1211 159.4158 105.021 100.4207 113.9855 165.5622 108.2138 100.6779 104.6395 102.4689 103.552 105.7548 157.1256 103.8427 96.4045 107.3823 104.9048 114.8587 106.0644 103.7656 110.0202 101.7122 158.9806 100.9884 107.7093 104.2449 122.8456 102.5027 111.5972 101.4753 121.3834 85.483 154.0771 110.3453 116.5768 101.4471 130.0182 98.5164 88.499 160.9148 93.8691 106.1038 133.4226 101.3474 91.6651 117.9863 153.8864 100.1414 113.1454 103.4655 157.5767 103.9513 105.9648 104.953 159.5783 98.9366 102.9179 103.6882 109.6451 100.0992 103.4248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 18 5 30 5 18 30 14 5 16 18 5 30 5 18 30 14 5 17 20 29 32 34 41 44 46 47 17 20 29 32 34 41 44 46 47 36 27 27 39 33 39 42 45 30 36 27 27 39 33 39 42 45 30 2 7 6 6 8 1 1 1 17 2 7 6 6 8 1 1 1 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2659 179.7874 164.5004 169.6735 169.0387 167.4031 167.9902 185.0743 183.2308 175.8772 184.1526 181.1663 175.3934 175.8768 176.7363 178.2236 171.4537 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 4 4 4 1 1 1 34 34 34 47 47 47 1 1 1 29 29 29 34 34 34 1 1 1 29 29 29 47 47 47 14 14 10 10 24 24 16 16 12 22 9 12 8 8 6 6 46 6 6 15 15 14 14 14 7 7 31 31 7 17 19 19 19 41 41 41 19 19 20 20 23 35 22 23 7 20 29 38 20 28 29 27 27 32 44 47 31 31 44 44 47 47 31 31 32 32 47 47 15 34 40 15 34 35 17 37 32 41 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 24 27 27 27 27 27 27 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 39 39 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 10 10 14 14 16 16 24 24 9 9 22 22 42 42 11 15 15 45 45 45 45 33 33 33 36 36 36 36 31 31 27 27 27 27 27 27 39 39 39 39 22 22 35 35 25 28 28 28 38 38 38 45 45 31 31 31 39 39 39 39 39 39 42 42 42 42 42 42 35 35 35 40 40 40 38 38 40 40 29 34 47 29 34 47 29 34 47 20 28 38 20 28 38 20 28 38 31 32 44 31 32 44 31 32 44 15 35 40 15 35 40 15 35 40 11 13 15 46 17 31 25 26 42 42 21 21 43 44 13 33 33 28 48 28 48 34 35 40 37 38 37 38 30 30 28 29 38 28 29 38 32 40 32 40 8 8 33 33 26 45 45 45 36 36 36 46 48 16 16 16 40 41 40 41 40 41 9 43 9 43 9 43 21 21 21 39 39 39 27 27 33 33 -175.879 -62.0116 57.9119 65.4076 179.2749 -60.8015 -57.1014 56.7659 176.6895 -172.1696 59.5926 -61.3155 57.1075 -71.1304 167.9616 -41.8515 -170.0894 69.0026 84.0633 -163.6178 -33.3755 -53.123 59.1959 -170.5617 -143.5858 -31.2669 98.9755 -70.2645 37.7826 155.7696 61.0166 169.0637 -72.9494 165.6626 -86.2903 31.6966 66.9357 -42.5031 -45.0426 64.7943 -71.5403 38.1706 45.3515 -63.6223 -102.6599 15.8491 -16.5955 95.1356 -37.8687 68.5009 -106.7119 38.1644 -69.9996 -123.6368 -20.8077 -17.8861 84.9431 42.6403 -60.35 138.6159 29.0912 136.3265 -69.0249 38.2104 -35.1989 71.5046 -141.153 107.3932 19.0375 99.8927 -11.5611 -99.9168 -51.2562 -158.1619 61.7093 -45.1964 32.3653 -75.7969 119.8571 10.3345 -111.6535 -120.6279 -7.4249 84.277 95.0367 -107.3283 -6.6338 76.3545 -31.9447 -150.4677 47.292 -46.8032 139.6823 31.3831 -49.6738 -157.973 37.5625 -70.7367 161.1666 -97.5107 -2.6824 98.6403 -98.909 2.4138 90.7019 -6.743 -104.8025 -101.0973 -4.1788 99.6106 -60.3469 47.0662 -34.3986 76.6824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00040 0.00058 0.00061 0.00070 0.00074 0.00080 0.00092 0.00095 0.00119 0.00123 0.00252 0.00263 0.00303 0.00321 0.00373 0.00412 0.00433 0.00469 0.00482 0.00523 0.00572 0.00595 0.00612 0.00659 0.00693 0.00735 0.00762 0.00778 0.00806 0.00841 0.00887 0.00918 0.00945 0.01021 0.01041 0.01078 0.01111 0.01166 0.01177 0.01227 0.01254 0.01292 0.01327 0.01350 0.01398 0.01477 0.01498 0.01507 0.01590 0.01614 0.01641 0.01704 0.01736 0.01753 0.01843 0.01860 0.01990 0.01997 0.02058 0.02104 0.02166 0.02169 0.02269 0.02292 0.02348 0.02363 0.02421 0.02527 0.02587 0.02728 0.02995 0.03383 0.03592 0.03703 0.03970 0.04142 0.04286 0.04446 0.04611 0.04804 0.05325 0.05561 0.05737 0.06466 0.06929 0.07058 0.07863 0.08038 0.08475 0.08650 0.09678 0.10094 0.10458 0.10884 0.11155 0.14076 0.17306 0.18754 0.20810 0.22045 0.26135 0.27907 0.29588 0.30770 0.34872 0.38082 0.38312 0.39129 0.40999 0.41886 0.42687 0.43779 0.44585 0.44744 0.45373 0.46057 0.46164 0.46631 0.47234 0.48191 0.48313 0.48741 0.48943 0.49028 0.49357 0.49789 0.50361 0.50564 0.50858 0.51115 0.51201 0.51892 0.52560 0.54027 0.54056 0.63365 0.66861 Angle between quadratic step and forces= 77.91 degrees. 1 2 3 0.00146345 0.00000204 0.00000000 0.00000149 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.74975 2.69868 2.66923 2.69936 3.29767 3.38947 1.86728 3.60881 1.84484 1.84450 3.64421 1.85846 1.81776 3.56200 3.44052 1.83287 1.82993 1.84152 3.41904 3.67962 1.85068 3.28631 3.53253 1.81722 1.86272 3.49614 3.32276 1.84752 1.83493 3.66536 1.83100 1.83391 1.85825 1.85767 3.61648 3.45910 1.86999 1.87051 3.28855 3.23979 3.28554 1.85311 1.84334 3.63652 1.82934 1.84377 1.84421 1.84950 1.83460 1.86317 1.86027 1.82659 1.85337 1.87820 1.93429 1.91475 1.96344 1.91704 2.11498 2.16452 1.99482 1.56809 1.82104 1.71800 2.81209 2.78233 1.83296 1.75267 1.98942 2.88961 1.88869 1.75716 1.82630 1.78842 1.80732 1.84577 2.74236 1.81240 1.68258 1.87418 1.83093 2.00466 1.85117 1.81105 1.92022 1.77521 2.77474 1.76258 1.87988 1.81942 2.14406 1.78901 1.94774 1.77108 2.11854 1.49196 2.68915 1.92589 2.03465 1.77059 2.26925 1.71943 1.54460 2.80849 1.63833 1.85186 2.32866 1.76885 1.59986 2.05925 2.68583 1.74780 1.97476 1.80581 2.75023 1.81429 1.84944 1.83178 2.78517 1.72677 1.79626 1.80970 1.91367 1.74706 1.80510 2.89747 2.95425 3.13788 2.87107 2.96136 2.95028 2.92173 2.93198 3.23016 3.19798 3.06964 3.21407 3.16195 3.06119 3.06963 3.08463 3.11059 2.99243 -3.06967 -1.08231 1.01075 1.14158 3.12894 -1.06119 -0.99661 0.99075 3.08381 -3.00493 1.04009 -1.07016 0.99671 -1.24146 2.93148 -0.73045 -2.96862 1.20432 1.46718 -2.85567 -0.58251 -0.92717 1.03316 -2.97686 -2.50604 -0.54571 1.72745 -1.22635 0.65943 2.71869 1.06494 2.95072 -1.27321 2.89136 -1.50605 0.55321 1.16825 -0.74182 -0.78614 1.13087 -1.24861 0.66620 0.79153 -1.11042 -1.79175 0.27662 -0.28965 1.66043 -0.66093 1.19557 -1.86247 0.66610 -1.22172 -2.15787 -0.36316 -0.31217 1.48254 0.74421 -1.05331 2.41930 0.50774 2.37935 -1.20471 0.66690 -0.61434 1.24799 -2.46359 1.87436 0.33227 1.74346 -0.20178 -1.74388 -0.89459 -2.76045 1.07703 -0.78883 0.56488 -1.32290 2.09190 0.18037 -1.94872 -2.10535 -0.12959 1.47091 1.65870 -1.87323 -0.11578 1.33264 -0.55754 -2.62616 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5.892415 6.352025 0.966589 1.531401 4.153138 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 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0.2217314 0.2067549 0.1724748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.79D-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= 603 599 599 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39268644929 -1471.39268645 1 1.466798784038e+03 -7.748885395889e+03 2.688923796864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.41% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 7.41D+01 1.07D+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= 5.22D+00 2.37D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.58D-02 2.55D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.46D-04 1.10D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.06D-07 3.54D-05. 99 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.28D-10 1.04D-06. 10 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.77D-13 4.80D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.10D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 832 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.004 0.748 152.632 0.061 2.104 142.899 179.054 0.910 179.174 -0.141 2.126 177.055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31623.600S Tue Nov 5 22:38:51 2024 -24.57124 -24.56483 -24.56458 -19.05147 -19.04606 -19.04358 -19.03764 -19.03663 -19.03455 -19.03429 -19.03188 -19.03121 -19.03015 -19.02801 -19.02116 -19.01945 -19.01927 -19.01370 -6.77605 -1.11933 -1.07794 -1.07576 -0.94815 -0.93988 -0.93814 -0.93212 -0.92822 -0.92596 -0.92394 -0.92257 -0.92234 -0.91764 -0.91323 -0.90690 -0.90383 -0.89873 -0.89592 -0.49961 -0.46711 -0.46382 -0.45759 -0.45546 -0.45321 -0.44971 -0.44617 -0.44332 -0.44046 -0.43959 -0.43242 -0.42936 -0.42781 -0.42434 -0.41980 -0.41866 -0.41207 -0.37007 -0.35515 -0.34404 -0.34102 -0.33832 -0.33577 -0.32856 -0.32506 -0.32138 -0.31719 -0.31297 -0.31040 -0.30795 -0.30655 -0.29853 -0.29283 -0.29092 -0.28794 -0.28572 -0.28386 -0.26977 -0.25189 -0.24314 -0.24189 -0.23898 -0.23720 -0.23427 -0.23345 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50.01996 50.02636 50.03484 50.03943 50.04362 50.05984 50.07608 50.10936 66.94645 66.95755 66.96963 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 0.917101 -0.422226 -0.384788 -0.360965 -1.015782 0.349330 0.337038 -0.645448 0.383969 -0.602937 0.322080 0.246857 0.281348 -0.689588 0.327033 -0.684411 0.357929 -0.632030 0.236965 0.379788 -0.757883 0.460606 0.238725 -0.609689 0.285232 0.309409 -0.836857 0.408075 0.393391 -0.949150 0.432103 0.445615 -0.720986 0.356527 0.354588 -0.578808 0.248330 0.329973 -0.681375 0.326140 0.374639 -0.683098 0.250979 0.399328 -0.648157 0.402903 0.493170 0.255007 -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 0.917101 -0.422226 -0.384788 -0.360965 -0.522611 -0.014623 0.000491 -0.013225 0.010556 -0.015278 -0.058552 -0.015048 -0.035391 -0.071432 -0.009871 -0.000505 0.019403 -0.032791 0.009753 -1.00000 -6.29503454e-01 8.67123820e-01 4.42482149e-01 1.54003797e+02 7.48453800e-01 1.52632210e+02 6.06695782e-02 2.10395471e+00 1.42899052e+02 -3.7304 0.0003 0.0005 0.0007 1.8991 2.1570 30.1966 31.4679 46.2864 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 30.1959 31.4589 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF6/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 CONF6 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 2121.8300506256 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) -0.0599220875 0.000000 1.455102 0.000000 1.428081 2.305545 0.000000 1.412494 2.314368 2.322710 0.000000 1.428439 2.373979 2.375062 2.324876 0.000000 4.331831 4.710262 5.640154 3.523126 4.132353 0.000000 4.268671 4.684008 3.519926 5.556903 4.032399 8.163282 0.000000 5.210777 4.120917 6.071079 6.088642 5.032928 6.549494 6.440920 0.000000 4.663931 3.591322 5.357653 5.696803 4.543203 6.663854 5.533898 0.983457 0.000000 3.774645 3.661077 5.066049 2.965814 4.127320 1.909702 7.912637 5.722382 5.818170 0.000000 3.777434 3.370189 5.127526 3.314310 4.033337 2.396994 7.693839 4.823261 4.998918 0.969913 0.000000 5.698550 4.772140 6.568729 6.619150 5.289347 6.840313 6.573149 0.961916 1.543641 6.252435 5.356587 0.000000 2.941699 2.978410 4.162190 2.031302 3.497784 2.295642 7.170657 5.724199 5.654680 0.968358 1.534014 6.294595 0.000000 4.624448 5.196482 5.881555 3.920076 4.157563 0.976246 8.144540 6.936635 7.027829 2.850984 3.249427 7.112876 3.104736 0.000000 4.362459 4.866153 5.663862 3.955543 3.668416 1.521017 7.591891 6.221363 6.320210 3.068884 3.191811 6.313548 3.286393 0.974490 0.000000 4.506083 5.100903 3.912709 5.735235 3.980963 8.066058 0.976065 6.728723 5.885520 8.044716 7.850530 6.749086 7.340145 7.931683 7.346105 0.000000 4.175132 5.019171 3.498073 5.259000 3.685122 7.673829 1.539225 7.171653 6.359091 7.743853 7.665445 7.247429 6.994295 7.506322 7.008235 0.979336 0.000000 5.574316 6.553986 6.012226 6.084846 4.225792 6.236846 5.593115 7.707816 7.370500 7.334049 7.301640 7.430770 7.004065 5.562583 4.935841 4.786035 4.476064 0.000000 5.944060 6.948379 6.172294 6.563344 4.655262 7.078364 5.282285 8.151801 7.727558 8.077416 8.040633 7.865642 7.673103 6.438093 5.829542 4.391643 4.094179 0.961631 0.000000 4.871128 5.977978 5.289566 5.267629 3.605797 5.627223 5.334805 7.633418 7.260189 6.694975 6.757441 7.477321 6.296395 4.984630 4.461768 4.605776 4.134730 0.985710 1.544013 0.000000 3.652816 2.826346 4.938676 3.963116 3.620395 3.831643 6.674742 2.819433 3.043279 2.926241 2.032947 3.334288 3.054560 4.376677 3.857076 6.860770 6.919573 6.835938 7.486707 6.489070 0.000000 4.229154 3.234446 5.392083 4.754917 4.138023 4.763330 6.692634 1.884930 2.278320 3.879910 2.959043 2.439745 3.999226 5.253508 4.649817 6.914983 7.109245 7.179832 7.778901 6.937641 0.977664 0.000000 2.804014 1.858362 4.025463 3.250750 3.005642 3.977370 5.933298 3.013260 2.925070 2.925537 2.210316 3.634157 2.740979 4.530302 4.068623 6.194348 6.219728 6.662076 7.235862 6.231932 0.971003 1.533119 0.000000 3.786702 3.729997 2.932859 5.070686 4.143655 8.014586 1.928431 5.769133 4.810097 7.319295 7.056147 6.156760 6.547657 8.225876 7.755476 2.862824 3.170175 6.951540 6.831775 6.562334 6.054503 6.031373 5.201110 0.000000 2.977052 3.070614 2.000755 4.183552 3.543909 7.285448 2.317319 5.795276 4.890841 6.571256 6.397901 6.256655 5.750426 7.526805 7.137510 3.118593 3.148675 6.719249 6.683412 6.211610 5.629729 5.751456 4.720862 0.968923 0.000000 3.773492 3.404973 3.256878 5.116778 4.062126 7.802570 2.408153 4.870857 3.899253 7.030918 6.650051 5.265855 6.343654 8.055026 7.521787 3.245565 3.694562 7.007777 6.969312 6.685677 5.439920 5.298389 4.643149 0.970462 1.530805 0.000000 3.652895 4.976045 3.977696 3.820143 2.726637 4.850763 4.986767 7.533603 7.089714 5.700030 5.930751 7.600905 5.134721 4.379289 4.095105 4.487450 3.788510 2.731452 3.095494 1.758327 6.002484 6.605424 5.566091 5.863809 5.297460 6.105307 0.000000 3.781567 5.126247 4.239869 3.576774 3.058917 4.274469 5.802915 7.882643 7.509347 5.261115 5.631800 8.007708 4.731103 3.777942 3.693476 5.382783 4.656226 3.405711 3.889996 2.436034 6.032528 6.745536 5.635507 6.484652 5.818226 6.716371 0.983343 0.000000 2.768874 4.030792 3.258055 3.121304 1.745051 4.416817 4.478233 6.596742 6.141383 5.029947 5.165602 6.711540 4.437682 4.093562 3.711476 4.102678 3.516508 3.044639 3.464409 2.192364 5.097253 5.678260 4.619849 5.153458 4.571326 5.302306 0.983035 1.522481 0.000000 3.621404 3.800902 3.928862 4.892922 2.694021 6.360759 2.877181 4.357891 3.690194 6.331599 5.912311 4.262732 5.861321 6.282900 5.516246 2.693708 3.096466 4.180019 4.284236 4.119256 4.577567 4.517225 4.142900 3.553700 3.622963 3.208229 4.248400 5.007230 3.505994 0.000000 3.923451 4.301636 3.897329 5.212520 3.075998 6.992549 2.087020 5.249265 4.507166 7.008081 6.675650 5.170631 6.448070 6.866331 6.153170 1.739041 2.236281 4.114472 4.004929 4.047098 5.467202 5.447845 4.946744 3.233692 3.395754 3.122484 4.170848 5.029786 3.562637 0.989557 0.000000 4.128059 4.388605 4.628689 5.251676 2.951700 6.176878 3.695905 4.541600 4.051310 6.400495 5.973203 4.278318 6.039060 5.980991 5.140239 3.311556 3.635669 3.537252 3.739232 3.642074 4.659175 4.614952 4.403618 4.535711 4.565266 4.191848 4.124676 4.878071 3.477019 0.989831 1.624833 0.000000 3.758755 3.997811 5.043024 4.013257 2.761949 3.036992 6.289626 4.592953 4.637204 3.684693 3.335599 4.565247 3.724447 2.870135 1.947173 6.063377 5.950854 4.299605 5.103009 4.034320 2.848055 3.368183 3.059576 6.495247 6.058036 6.119086 4.001743 4.064593 3.334197 3.841236 4.619882 3.414492 0.000000 2.850316 3.295480 4.091962 3.207145 1.793632 3.110013 5.495174 4.679273 4.527227 3.566902 3.330807 4.767910 3.351197 3.005088 2.238480 5.305550 5.121938 4.041716 4.757615 3.614551 2.913974 3.498725 2.800397 5.685451 5.189407 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5.512639 7.247809 6.553005 6.847601 0.000000 4.078048 5.084291 5.032196 3.232165 3.712092 2.248183 7.426705 7.706554 7.571074 3.582713 4.177335 7.937411 3.342276 1.809278 2.276086 7.184302 6.576609 5.054730 5.792413 4.248999 5.254834 6.148383 5.075622 7.635804 6.859625 7.678756 3.183299 2.351877 3.130789 6.129778 6.477350 5.960703 3.650988 3.304269 4.191505 5.462695 5.196161 4.690125 5.609881 4.946352 5.318089 7.199202 6.520355 6.809649 0.984412 0.000000 2.044085 2.625441 2.657761 3.212771 0.988124 4.943692 3.340594 4.629156 4.042484 4.897227 4.652103 4.790662 4.322858 4.932742 4.314769 3.267878 3.177606 4.074276 4.387438 3.635418 3.807179 4.102613 3.217449 3.621625 3.226385 3.454187 3.134682 3.695560 2.208078 1.714422 2.142862 2.102767 3.012997 2.171042 3.258694 3.468498 3.127861 3.322866 3.174627 3.034588 3.371646 3.056220 2.738684 2.410669 4.543976 4.603491 0.000000 3.136097 4.312556 3.826526 2.139255 3.194174 3.082652 6.587214 7.622369 7.324727 3.641902 4.273515 7.979241 3.023172 3.040424 3.371465 6.476673 5.798014 5.409058 5.970962 4.486617 5.282880 6.162848 4.834955 6.627324 5.771840 6.793389 2.952241 2.214827 2.774798 5.818538 6.037593 5.893033 4.214232 3.549953 4.626783 4.491097 4.064646 3.880897 5.985923 5.432548 5.725749 6.653891 5.892415 6.352025 0.966589 1.531401 4.153138 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:.0808,.2541,-1.5572;.0239,1.7071,-1.5041;-1.0237,-.1585,-2.3628;1.2919,-.1033,-2.1902;.0375,-.3042,-.2431;4.163,-.0862,-.1484;-3.983,-.4952,-.4868;-.3109,4.3503,1.6397;-1.0267,3.8875,1.1492;3.6623,1.4019,-1.2355;3.2662,2.0765,-.6621;-.4726,4.1484,2.5662;2.9149,1.025,-1.7224;4.1006,-.8657,.436;3.4417,-.582,1.0955;-3.8195,-1.1996,.1688;-3.2996,-1.8651,-.3271;-.354,-3.2796,2.732;-1.228,-3.6797,2.7024;-.0446,-3.2768,1.7961;1.7355,2.8169,.4522;1.2053,3.491,.9215;1.1368,2.4932,-.2405;-3.6324,.9879,-1.6685;-2.8139,.6942,-2.0957;-3.3595,1.7423,-1.1225;.291,-2.9981,.0928;1.1781,-3.1418,-.3065;.1967,-2.0228,.0141;-1.9886,.3347,1.4136;-2.7046,-.2957,1.1507;-1.5349,.0174,2.2342;1.8362,.2921,1.7663;1.2801,-.0057,1.0155;1.9399,1.2407,1.5639;-2.0891,-2.7568,-1.4379;-1.7469,-2.0105,-1.9508;-1.3029,-3.0855,-.9628;-.3638,-.5423,3.3909;.487,-.2171,3.0405;-.3251,-1.5146,3.2859;-2.0174,2.7319,.1502;-1.3518,2.5012,-.5178;-2.0626,1.9296,.7214;2.6872,-2.6141,-1.1981;3.2675,-2.1002,-.5913;-.762,-.0515,.2798;2.3134,-1.9372,-1.778; 0.2217314 0.2067549 0.1724748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.79D-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= 603 601 601 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39268644920 -1471.39268645 1 1.466798780333e+03 -7.748885394378e+03 2.688923799058e+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. PT208.400S Tue Nov 5 22:39:18 2024 -24.57124 -24.56483 -24.56458 -19.05147 -19.04606 -19.04358 -19.03764 -19.03663 -19.03455 -19.03429 -19.03188 -19.03121 -19.03015 -19.02801 -19.02116 -19.01945 -19.01927 -19.01370 -6.77605 -1.11933 -1.07794 -1.07576 -0.94815 -0.93988 -0.93814 -0.93212 -0.92822 -0.92596 -0.92394 -0.92257 -0.92234 -0.91764 -0.91323 -0.90690 -0.90383 -0.89873 -0.89592 -0.49961 -0.46711 -0.46382 -0.45759 -0.45546 -0.45321 -0.44971 -0.44617 -0.44332 -0.44046 -0.43959 -0.43242 -0.42936 -0.42781 -0.42434 -0.41980 -0.41866 -0.41207 -0.37007 -0.35515 -0.34404 -0.34102 -0.33832 -0.33577 -0.32856 -0.32506 -0.32138 -0.31719 -0.31297 -0.31040 -0.30795 -0.30655 -0.29853 -0.29283 -0.29092 -0.28794 -0.28572 -0.28386 -0.26977 -0.25189 -0.24314 -0.24189 -0.23898 -0.23720 -0.23427 -0.23345 -0.23137 -0.22884 -0.22702 -0.22558 -0.21710 -0.21656 -0.21376 -0.20857 0.07348 0.09594 0.10439 0.10541 0.12604 0.13768 0.15018 0.15178 0.15610 0.16781 0.17918 0.18707 0.19102 0.19300 0.19792 0.20008 0.20082 0.20778 0.21874 0.22073 0.22793 0.22946 0.23136 0.23668 0.23929 0.24077 0.24530 0.24686 0.25285 0.25718 0.26031 0.26262 0.26345 0.27173 0.27529 0.28050 0.28472 0.28941 0.29310 0.29437 0.29998 0.30103 0.30417 0.30837 0.31146 0.31443 0.31646 0.31852 0.32199 0.32339 0.32709 0.32967 0.33169 0.33573 0.33628 0.33763 0.34203 0.34530 0.34732 0.35096 0.35239 0.35378 0.35679 0.36056 0.36181 0.36272 0.36881 0.37026 0.37163 0.37480 0.38068 0.38390 0.38561 0.38840 0.39584 0.39936 0.40433 0.41457 0.42059 0.42639 0.43862 0.44546 0.44865 0.45217 0.45863 0.47858 0.48169 0.49982 0.50313 0.50911 0.51952 0.52496 0.53387 0.54965 0.55875 0.56228 0.56534 0.57443 0.58195 0.58551 0.59099 0.60241 0.60381 0.60625 0.61286 0.61656 0.62257 0.62577 0.63467 0.64078 0.64322 0.64652 0.65190 0.65655 0.65991 0.66326 0.66527 0.66969 0.67718 0.68512 0.69309 0.69739 0.70490 0.70980 0.71203 0.71476 0.72195 0.73258 0.73998 0.75036 0.75567 0.75933 0.76925 0.77461 0.77981 0.78370 0.79054 0.81622 0.82166 0.83472 0.87678 0.92711 1.03430 1.03910 1.04519 1.05057 1.05680 1.06657 1.06842 1.07046 1.07582 1.08907 1.09022 1.09175 1.09522 1.10713 1.11024 1.11420 1.11744 1.12014 1.12511 1.13058 1.13381 1.13721 1.14424 1.14705 1.14965 1.15530 1.15899 1.16736 1.17249 1.17636 1.18430 1.19279 1.19614 1.20043 1.20866 1.21538 1.21940 1.22444 1.22508 1.23835 1.25819 1.25988 1.27743 1.28536 1.29059 1.31767 1.32624 1.33810 1.34343 1.35835 1.36246 1.36627 1.36951 1.38117 1.38829 1.39186 1.39832 1.40377 1.40931 1.41702 1.42911 1.43264 1.43651 1.44617 1.44860 1.45438 1.45805 1.47113 1.47376 1.47655 1.48080 1.49596 1.49687 1.49988 1.50663 1.51465 1.51699 1.52685 1.53170 1.53407 1.54687 1.55081 1.55849 1.56346 1.57005 1.58293 1.58377 1.58575 1.58976 1.59680 1.60831 1.61479 1.61857 1.63528 1.64259 1.65031 1.65771 1.67169 1.67548 1.67735 1.69651 1.69947 1.71062 1.71737 1.72663 1.73828 1.74105 1.75583 1.76099 1.76270 1.77251 1.78317 1.79064 1.80082 1.80543 1.81605 1.82389 1.83742 1.84973 1.85292 1.86491 1.87161 1.87546 1.88989 1.89721 1.91289 1.92002 1.92455 1.93999 1.96848 1.98478 2.04200 2.09875 2.11340 2.13167 2.19699 2.20413 2.22441 2.23978 2.26308 2.26649 2.29263 2.29530 2.30412 2.32173 2.34067 2.34441 2.35090 2.35552 2.36181 2.37257 2.37942 2.39219 2.40685 2.41023 2.42663 2.44282 2.44945 2.46011 2.47986 2.48325 2.50171 2.51084 2.52715 2.55736 2.58023 2.59367 2.60280 2.62869 2.68608 2.69301 2.69834 2.71161 2.71999 2.75474 2.76502 2.77460 2.78758 2.79079 2.80280 2.80840 2.81881 2.82795 2.83536 2.84597 2.86600 2.87263 2.88025 2.89986 2.90345 2.91579 2.93314 2.95939 2.97918 3.00069 3.11918 3.16145 3.16908 3.17632 3.18746 3.18881 3.19419 3.19637 3.20139 3.20317 3.20740 3.21079 3.21601 3.21672 3.22166 3.22451 3.22994 3.23730 3.24126 3.24576 3.24997 3.25260 3.25529 3.25784 3.26365 3.26712 3.28072 3.28429 3.28598 3.30982 3.31670 3.33726 3.38977 3.40242 3.40965 3.42791 3.43048 3.43510 3.44010 3.45058 3.45399 3.45622 3.46860 3.47716 3.48481 3.49502 3.65968 3.76902 3.77753 3.78575 3.78888 3.79015 3.80232 3.80822 3.81982 3.82497 3.83663 3.84554 3.85876 3.86217 3.88413 3.89306 3.89867 3.91314 3.92523 3.93528 3.95002 3.97464 3.98016 3.98921 3.99472 4.00403 4.00666 4.01716 4.01905 4.02200 4.02608 4.02948 4.03756 4.04500 4.04645 4.06058 4.07260 4.10545 4.11056 4.17830 4.29686 4.31872 4.48001 4.73185 4.75436 5.08926 5.09887 5.11985 5.12338 5.13051 5.13854 5.14045 5.14398 5.15615 5.16976 5.20055 5.21120 5.24123 5.27771 5.33924 5.44304 5.46233 5.46771 5.47543 5.48224 5.50403 5.51373 5.52321 5.53227 5.54277 5.55212 5.56006 5.56705 5.59120 5.62300 5.72698 5.73226 5.73888 5.74632 5.74882 5.75850 5.76386 5.77069 5.77645 5.78423 5.79205 5.79726 5.80403 5.80764 5.85274 6.49554 6.49692 6.52724 6.53386 6.55702 6.58335 6.64775 6.76310 6.76729 14.68025 49.95720 49.98131 50.00253 50.00560 50.00745 50.01243 50.01564 50.01996 50.02636 50.03484 50.03943 50.04362 50.05984 50.07608 50.10936 66.94645 66.95755 66.96963 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 0.917101 -0.422225 -0.384788 -0.360965 -1.015782 0.349330 0.337038 -0.645448 0.383969 -0.602937 0.322080 0.246857 0.281348 -0.689588 0.327033 -0.684411 0.357929 -0.632030 0.236965 0.379788 -0.757883 0.460606 0.238725 -0.609688 0.285232 0.309409 -0.836856 0.408075 0.393391 -0.949149 0.432103 0.445615 -0.720986 0.356527 0.354588 -0.578808 0.248330 0.329973 -0.681375 0.326140 0.374639 -0.683098 0.250979 0.399328 -0.648157 0.402903 0.493171 0.255007 -1.00000 -1.6000 2.2040 1.1247 2.9466 -187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511 -21.2293 5.4237 15.8055 4.4458 -3.9078 3.2511 -25.5520 -26.7580 -38.4680 -20.8656 30.9929 35.5818 -1.7916 37.7746 18.9460 13.4374 -4904.9041 -3945.6299 -2346.9186 17.7664 -48.9222 95.8267 -99.3698 -28.9796 139.4135 -1381.0444 -1069.8418 -919.0659 13.7536 -51.3496 27.0720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3926864 RMSD=1.850e-09 Dipole=0.4640263,-0.8936026,-0.5745638 Quadrupole=-14.2687885,10.1260676,4.1427209,8.0531946,0.2275996,-0.6214757 PG=C01 [X(B1F3H29O15)] 0 0.5119613502 1.2737735938 -0.6702358585 0 0.6275663101 0.7192345906 -2.0105511256 0 1.8135546979 1.7465355381 -0.3212839316 0 -0.3883512553 2.3603203323 -0.7334256964 0 0.0234504162 0.2920367947 0.2451803173 0 -3.8121306259 1.5325052064 -0.6636101577 0 3.8198817929 -0.7908659218 1.0665660162 0 -0.1001920668 -3.0456910056 -3.519743536 0 0.720182127 -2.7013903263 -3.1006612435 0 -2.8535664284 1.8177959658 -2.290485971 0 -2.6656913992 0.9529481501 -2.6873129373 0 -0.3124080164 -3.8467156237 -3.0312692355 0 -2.0004427254 2.11933042 -1.9455605278 0 -4.0198794858 1.2599146584 0.2504963502 0 -3.6439918856 0.3618340049 0.2928167052 0 3.380817955 -1.0747686384 1.890778177 0 3.0497607095 -0.2391745012 2.279728494 0 -0.909103213 -1.4543682908 3.9785079555 0 -0.1132110779 -1.5897265014 4.5009710352 0 -0.841175193 -0.5280805108 3.6483557495 0 -1.630009288 -0.7935550865 -2.7871157173 0 -1.2789317804 -1.612219198 -3.1900556703 0 -0.8335734053 -0.2787245665 -2.5785808663 0 4.0272889667 -0.1324641057 -0.7340830106 0 3.4155193923 0.6188731279 -0.7276176965 0 3.6117913412 -0.773584706 -1.3325172405 0 -0.4916735932 0.9887128617 2.8304926174 0 -1.1687261966 1.6882463403 2.6918689465 0 -0.3190765603 0.6979315676 1.907445961 0 1.3060829792 -2.0647173885 0.4866633451 0 2.0310801614 -1.8641166195 1.1295947943 0 0.5586309138 -2.5254660359 0.9436014476 0 -2.363992475 -1.065206576 -0.0487056471 0 -1.5833976321 -0.4935527769 0.1109987652 0 -2.3291795939 -1.1712528471 -1.0177503084 0 2.3000462694 1.4467765748 2.5795635779 0 2.2202578815 1.7624181394 1.6679093936 0 1.3751761741 1.4059366918 2.8876185504 0 -0.992716108 -2.9572230285 1.5991534837 0 -1.627920615 -2.470537051 1.0405261382 0 -1.0443356765 -2.5248887565 2.4756803542 0 1.9471576021 -1.7703288353 -2.1298833715 0 1.5713449181 -0.880325476 -2.2256448519 0 1.7272080831 -2.0177805477 -1.201186507 0 -2.1961042517 2.8053133792 1.6684870633 0 -2.9322898816 2.2957131873 1.2593351995 0 0.5790387886 -0.5231321884 0.301830434 0 -1.592869321 2.9607611849 0.9294085292 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.512,1.2738,-.6702;.6276,.7192,-2.0106;1.8136,1.7465,-.3213;-.3884,2.3603,-.7334;.0234,.292,.2452;-3.8121,1.5325,-.6636;3.8199,-.7909,1.0666;-.1002,-3.0457,-3.5197;.7202,-2.7014,-3.1007;-2.8536,1.8178,-2.2905;-2.6657,.9529,-2.6873;-.3124,-3.8467,-3.0313;-2.0004,2.1193,-1.9456;-4.0199,1.2599,.2505;-3.644,.3618,.2928;3.3808,-1.0748,1.8908;3.0498,-.2392,2.2797;-.9091,-1.4544,3.9785;-.1132,-1.5897,4.501;-.8412,-.5281,3.6484;-1.63,-.7936,-2.7871;-1.2789,-1.6122,-3.1901;-.8336,-.2787,-2.5786;4.0273,-.1325,-.7341;3.4155,.6189,-.7276;3.6118,-.7736,-1.3325;-.4917,.9887,2.8305;-1.1687,1.6882,2.6919;-.3191,.6979,1.9074;1.3061,-2.0647,.4867;2.0311,-1.8641,1.1296;.5586,-2.5255,.9436;-2.364,-1.0652,-.0487;-1.5834,-.4936,.111;-2.3292,-1.1713,-1.0177;2.3,1.4468,2.5796;2.2203,1.7624,1.6679;1.3752,1.4059,2.8876;-.9927,-2.9572,1.5992;-1.6279,-2.4705,1.0405;-1.0443,-2.5249,2.4757;1.9472,-1.7703,-2.1299;1.5713,-.8803,-2.2256;1.7272,-2.0178,-1.2012;-2.1961,2.8053,1.6685;-2.9323,2.2957,1.2593;.579,-.5231,.3018;-1.5929,2.9608,.9294; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF6/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 CONF6 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 2121.8300506256 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) -0.0599220875 0.000000 1.455102 0.000000 1.428081 2.305545 0.000000 1.412494 2.314368 2.322710 0.000000 1.428439 2.373979 2.375062 2.324876 0.000000 4.331831 4.710262 5.640154 3.523126 4.132353 0.000000 4.268671 4.684008 3.519926 5.556903 4.032399 8.163282 0.000000 5.210777 4.120917 6.071079 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4.784890 6.706240 6.970534 6.359891 3.251376 3.096746 2.504021 2.969127 2.809388 2.229909 5.771817 6.187689 4.811136 2.971492 3.526590 3.711630 4.501125 3.944857 4.093622 5.388547 4.750258 5.604546 5.051435 4.840656 5.625729 0.970830 0.000000 3.548670 3.058682 3.866751 4.884891 3.214035 6.601348 3.320739 3.125972 2.255976 6.073032 5.507392 3.294577 5.618288 6.773454 6.061716 3.630970 4.126664 5.839247 6.007077 5.686287 3.909579 3.627252 3.388087 3.010478 3.166482 2.262062 5.496988 6.105485 4.607165 1.740226 2.355524 2.494681 4.355862 3.873656 4.147835 5.159978 4.771238 5.344539 4.015276 4.060437 4.632274 0.985945 1.538705 0.000000 3.892153 5.085289 4.599735 3.038943 3.642634 3.109704 7.034693 8.095977 7.846865 4.132906 4.756549 8.359755 3.683775 2.779408 3.155858 6.797537 6.096033 5.013727 5.628302 4.106973 5.755407 6.630327 5.422672 7.289273 6.481679 7.452932 2.748705 1.830479 2.832206 6.113855 6.321635 6.044107 4.237672 3.699148 4.800694 4.784459 4.537828 4.024746 5.887255 5.343385 5.512639 7.247809 6.553005 6.847601 0.000000 4.078048 5.084291 5.032196 3.232165 3.712092 2.248183 7.426705 7.706554 7.571074 3.582713 4.177335 7.937411 3.342276 1.809278 2.276086 7.184302 6.576609 5.054730 5.792413 4.248999 5.254834 6.148383 5.075622 7.635804 6.859625 7.678756 3.183299 2.351877 3.130789 6.129778 6.477350 5.960703 3.650988 3.304269 4.191505 5.462695 5.196161 4.690125 5.609881 4.946352 5.318089 7.199202 6.520355 6.809649 0.984412 0.000000 2.044085 2.625441 2.657761 3.212771 0.988124 4.943692 3.340594 4.629156 4.042484 4.897227 4.652103 4.790662 4.322858 4.932742 4.314769 3.267878 3.177606 4.074276 4.387438 3.635418 3.807179 4.102613 3.217449 3.621625 3.226385 3.454187 3.134682 3.695560 2.208078 1.714422 2.142862 2.102767 3.012997 2.171042 3.258694 3.468498 3.127861 3.322866 3.174627 3.034588 3.371646 3.056220 2.738684 2.410669 4.543976 4.603491 0.000000 3.136097 4.312556 3.826526 2.139255 3.194174 3.082652 6.587214 7.622369 7.324727 3.641902 4.273515 7.979241 3.023172 3.040424 3.371465 6.476673 5.798014 5.409058 5.970962 4.486617 5.282880 6.162848 4.834955 6.627324 5.771840 6.793389 2.952241 2.214827 2.774798 5.818538 6.037593 5.893033 4.214232 3.549953 4.626783 4.491097 4.064646 3.880897 5.985923 5.432548 5.725749 6.653891 5.892415 6.352025 0.966589 1.531401 4.153138 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:.0808,.2541,-1.5572;.0239,1.7071,-1.5041;-1.0237,-.1585,-2.3628;1.2919,-.1033,-2.1902;.0375,-.3042,-.2431;4.163,-.0862,-.1484;-3.983,-.4952,-.4868;-.3109,4.3503,1.6397;-1.0267,3.8875,1.1492;3.6623,1.4019,-1.2355;3.2662,2.0765,-.6621;-.4726,4.1484,2.5662;2.9149,1.025,-1.7224;4.1006,-.8657,.436;3.4417,-.582,1.0955;-3.8195,-1.1996,.1688;-3.2996,-1.8651,-.3271;-.354,-3.2796,2.732;-1.228,-3.6797,2.7024;-.0446,-3.2768,1.7961;1.7355,2.8169,.4522;1.2053,3.491,.9215;1.1368,2.4932,-.2405;-3.6324,.9879,-1.6685;-2.8139,.6942,-2.0957;-3.3595,1.7423,-1.1225;.291,-2.9981,.0928;1.1781,-3.1418,-.3065;.1967,-2.0228,.0141;-1.9886,.3347,1.4136;-2.7046,-.2957,1.1507;-1.5349,.0174,2.2342;1.8362,.2921,1.7663;1.2801,-.0057,1.0155;1.9399,1.2407,1.5639;-2.0891,-2.7568,-1.4379;-1.7469,-2.0105,-1.9508;-1.3029,-3.0855,-.9628;-.3638,-.5423,3.3909;.487,-.2171,3.0405;-.3251,-1.5146,3.2859;-2.0174,2.7319,.1502;-1.3518,2.5012,-.5178;-2.0626,1.9296,.7214;2.6872,-2.6141,-1.1981;3.2675,-2.1002,-.5913;-.762,-.0515,.2798;2.3134,-1.9372,-1.778; 0.2217314 0.2067549 0.1724748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.79D-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= 603 601 601 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39268644920 -1471.39268645 1 1.466798780333e+03 -7.748885394378e+03 2.688923799058e+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. PT37990S Wed Nov 6 00:10:02 2024 -24.57124 -24.56483 -24.56458 -19.05147 -19.04606 -19.04358 -19.03764 -19.03663 -19.03455 -19.03429 -19.03188 -19.03121 -19.03015 -19.02801 -19.02116 -19.01945 -19.01927 -19.01370 -6.77605 -1.11933 -1.07794 -1.07576 -0.94815 -0.93988 -0.93814 -0.93212 -0.92822 -0.92596 -0.92394 -0.92257 -0.92234 -0.91764 -0.91323 -0.90690 -0.90383 -0.89873 -0.89592 -0.49961 -0.46711 -0.46382 -0.45759 -0.45546 -0.45321 -0.44971 -0.44617 -0.44332 -0.44046 -0.43959 -0.43242 -0.42936 -0.42781 -0.42434 -0.41980 -0.41866 -0.41207 -0.37007 -0.35515 -0.34404 -0.34102 -0.33832 -0.33577 -0.32856 -0.32506 -0.32138 -0.31719 -0.31297 -0.31040 -0.30795 -0.30655 -0.29853 -0.29283 -0.29092 -0.28794 -0.28572 -0.28386 -0.26977 -0.25189 -0.24314 -0.24189 -0.23898 -0.23720 -0.23427 -0.23345 -0.23137 -0.22884 -0.22702 -0.22558 -0.21710 -0.21656 -0.21376 -0.20857 0.07348 0.09594 0.10439 0.10541 0.12604 0.13768 0.15018 0.15178 0.15610 0.16781 0.17918 0.18707 0.19102 0.19300 0.19792 0.20008 0.20082 0.20778 0.21874 0.22073 0.22793 0.22946 0.23136 0.23668 0.23929 0.24077 0.24530 0.24686 0.25285 0.25718 0.26031 0.26262 0.26345 0.27173 0.27529 0.28050 0.28472 0.28941 0.29310 0.29437 0.29998 0.30103 0.30417 0.30837 0.31146 0.31443 0.31646 0.31852 0.32199 0.32339 0.32709 0.32967 0.33169 0.33573 0.33628 0.33763 0.34203 0.34530 0.34732 0.35096 0.35239 0.35378 0.35679 0.36056 0.36181 0.36272 0.36881 0.37026 0.37163 0.37480 0.38068 0.38390 0.38561 0.38840 0.39584 0.39936 0.40433 0.41457 0.42059 0.42639 0.43862 0.44546 0.44865 0.45217 0.45863 0.47858 0.48169 0.49982 0.50313 0.50911 0.51952 0.52496 0.53387 0.54965 0.55875 0.56228 0.56534 0.57443 0.58195 0.58551 0.59099 0.60241 0.60381 0.60625 0.61286 0.61656 0.62257 0.62577 0.63467 0.64078 0.64322 0.64652 0.65190 0.65655 0.65991 0.66326 0.66527 0.66969 0.67718 0.68512 0.69309 0.69739 0.70490 0.70980 0.71203 0.71476 0.72195 0.73258 0.73998 0.75036 0.75567 0.75933 0.76925 0.77461 0.77981 0.78370 0.79054 0.81622 0.82166 0.83472 0.87678 0.92711 1.03430 1.03910 1.04519 1.05057 1.05680 1.06657 1.06842 1.07046 1.07582 1.08907 1.09022 1.09175 1.09522 1.10713 1.11024 1.11420 1.11744 1.12014 1.12511 1.13058 1.13381 1.13721 1.14424 1.14705 1.14965 1.15530 1.15899 1.16736 1.17249 1.17636 1.18430 1.19279 1.19614 1.20043 1.20866 1.21538 1.21940 1.22444 1.22508 1.23835 1.25819 1.25988 1.27743 1.28536 1.29059 1.31767 1.32624 1.33810 1.34343 1.35835 1.36246 1.36627 1.36951 1.38117 1.38829 1.39186 1.39832 1.40377 1.40931 1.41702 1.42911 1.43264 1.43651 1.44617 1.44860 1.45438 1.45805 1.47113 1.47376 1.47655 1.48080 1.49596 1.49687 1.49988 1.50663 1.51465 1.51699 1.52685 1.53170 1.53407 1.54687 1.55081 1.55849 1.56346 1.57005 1.58293 1.58377 1.58575 1.58976 1.59680 1.60831 1.61479 1.61857 1.63528 1.64259 1.65031 1.65771 1.67169 1.67548 1.67735 1.69651 1.69947 1.71062 1.71737 1.72663 1.73828 1.74105 1.75583 1.76099 1.76270 1.77251 1.78317 1.79064 1.80082 1.80543 1.81605 1.82389 1.83742 1.84973 1.85292 1.86491 1.87161 1.87546 1.88989 1.89721 1.91289 1.92002 1.92455 1.93999 1.96848 1.98478 2.04200 2.09875 2.11340 2.13167 2.19699 2.20413 2.22441 2.23978 2.26308 2.26649 2.29263 2.29530 2.30412 2.32173 2.34067 2.34441 2.35090 2.35552 2.36181 2.37257 2.37942 2.39219 2.40685 2.41023 2.42663 2.44282 2.44945 2.46011 2.47986 2.48325 2.50171 2.51084 2.52715 2.55736 2.58023 2.59367 2.60280 2.62869 2.68608 2.69301 2.69834 2.71161 2.71999 2.75474 2.76502 2.77460 2.78758 2.79079 2.80280 2.80840 2.81881 2.82795 2.83536 2.84597 2.86600 2.87263 2.88025 2.89986 2.90345 2.91579 2.93314 2.95939 2.97918 3.00069 3.11918 3.16145 3.16908 3.17632 3.18746 3.18881 3.19419 3.19637 3.20139 3.20317 3.20740 3.21079 3.21601 3.21672 3.22166 3.22451 3.22994 3.23730 3.24126 3.24576 3.24997 3.25260 3.25529 3.25784 3.26365 3.26712 3.28072 3.28429 3.28598 3.30982 3.31670 3.33726 3.38977 3.40242 3.40965 3.42791 3.43048 3.43510 3.44010 3.45058 3.45399 3.45622 3.46860 3.47716 3.48481 3.49502 3.65968 3.76902 3.77753 3.78575 3.78888 3.79015 3.80232 3.80822 3.81982 3.82497 3.83663 3.84554 3.85876 3.86217 3.88413 3.89306 3.89867 3.91314 3.92523 3.93528 3.95002 3.97464 3.98016 3.98921 3.99472 4.00403 4.00666 4.01716 4.01905 4.02200 4.02608 4.02948 4.03756 4.04500 4.04645 4.06058 4.07260 4.10545 4.11056 4.17830 4.29686 4.31872 4.48001 4.73185 4.75436 5.08926 5.09887 5.11985 5.12338 5.13051 5.13854 5.14045 5.14398 5.15615 5.16976 5.20055 5.21120 5.24123 5.27771 5.33924 5.44304 5.46233 5.46771 5.47543 5.48224 5.50403 5.51373 5.52321 5.53227 5.54277 5.55212 5.56006 5.56705 5.59120 5.62300 5.72698 5.73226 5.73888 5.74632 5.74882 5.75850 5.76386 5.77069 5.77645 5.78423 5.79205 5.79726 5.80403 5.80764 5.85274 6.49554 6.49692 6.52724 6.53386 6.55702 6.58335 6.64775 6.76310 6.76729 14.68025 49.95720 49.98131 50.00253 50.00560 50.00745 50.01243 50.01564 50.01996 50.02636 50.03484 50.03943 50.04362 50.05984 50.07608 50.10936 66.94645 66.95755 66.96963 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 0.917101 -0.422225 -0.384788 -0.360965 -1.015782 0.349330 0.337038 -0.645448 0.383969 -0.602937 0.322080 0.246857 0.281348 -0.689588 0.327033 -0.684411 0.357929 -0.632030 0.236965 0.379788 -0.757883 0.460606 0.238725 -0.609688 0.285232 0.309409 -0.836856 0.408075 0.393391 -0.949149 0.432103 0.445615 -0.720986 0.356527 0.354588 -0.578808 0.248330 0.329973 -0.681375 0.326140 0.374639 -0.683098 0.250979 0.399328 -0.648157 0.402903 0.493171 0.255007 -1.00000 -1.6000 2.2040 1.1247 2.9466 -187.1405 -160.4874 -150.1056 4.4458 -3.9078 3.2511 -21.2293 5.4237 15.8055 4.4458 -3.9078 3.2511 -25.5520 -26.7580 -38.4680 -20.8656 30.9929 35.5818 -1.7916 37.7746 18.9460 13.4374 -4904.9041 -3945.6299 -2346.9186 17.7664 -48.9222 95.8267 -99.3698 -28.9796 139.4135 -1381.0444 -1069.8418 -919.0659 13.7536 -51.3496 27.0720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3926864 RMSD=1.851e-09 Dipole=0.4640263,-0.8936026,-0.5745638 Quadrupole=-14.2687885,10.1260676,4.1427209,8.0531946,0.2275996,-0.6214757 PG=C01 [X(B1F3H29O15)] 0 0.5119613502 1.2737735938 -0.6702358585 0 0.6275663101 0.7192345906 -2.0105511256 0 1.8135546979 1.7465355381 -0.3212839316 0 -0.3883512553 2.3603203323 -0.7334256964 0 0.0234504162 0.2920367947 0.2451803173 0 -3.8121306259 1.5325052064 -0.6636101577 0 3.8198817929 -0.7908659218 1.0665660162 0 -0.1001920668 -3.0456910056 -3.519743536 0 0.720182127 -2.7013903263 -3.1006612435 0 -2.8535664284 1.8177959658 -2.290485971 0 -2.6656913992 0.9529481501 -2.6873129373 0 -0.3124080164 -3.8467156237 -3.0312692355 0 -2.0004427254 2.11933042 -1.9455605278 0 -4.0198794858 1.2599146584 0.2504963502 0 -3.6439918856 0.3618340049 0.2928167052 0 3.380817955 -1.0747686384 1.890778177 0 3.0497607095 -0.2391745012 2.279728494 0 -0.909103213 -1.4543682908 3.9785079555 0 -0.1132110779 -1.5897265014 4.5009710352 0 -0.841175193 -0.5280805108 3.6483557495 0 -1.630009288 -0.7935550865 -2.7871157173 0 -1.2789317804 -1.612219198 -3.1900556703 0 -0.8335734053 -0.2787245665 -2.5785808663 0 4.0272889667 -0.1324641057 -0.7340830106 0 3.4155193923 0.6188731279 -0.7276176965 0 3.6117913412 -0.773584706 -1.3325172405 0 -0.4916735932 0.9887128617 2.8304926174 0 -1.1687261966 1.6882463403 2.6918689465 0 -0.3190765603 0.6979315676 1.907445961 0 1.3060829792 -2.0647173885 0.4866633451 0 2.0310801614 -1.8641166195 1.1295947943 0 0.5586309138 -2.5254660359 0.9436014476 0 -2.363992475 -1.065206576 -0.0487056471 0 -1.5833976321 -0.4935527769 0.1109987652 0 -2.3291795939 -1.1712528471 -1.0177503084 0 2.3000462694 1.4467765748 2.5795635779 0 2.2202578815 1.7624181394 1.6679093936 0 1.3751761741 1.4059366918 2.8876185504 0 -0.992716108 -2.9572230285 1.5991534837 0 -1.627920615 -2.470537051 1.0405261382 0 -1.0443356765 -2.5248887565 2.4756803542 0 1.9471576021 -1.7703288353 -2.1298833715 0 1.5713449181 -0.880325476 -2.2256448519 0 1.7272080831 -2.0177805477 -1.201186507 0 -2.1961042517 2.8053133792 1.6684870633 0 -2.9322898816 2.2957131873 1.2593351995 0 0.5790387886 -0.5231321884 0.301830434 0 -1.592869321 2.9607611849 0.9294085292 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:.512,1.2738,-.6702;.6276,.7192,-2.0106;1.8136,1.7465,-.3213;-.3884,2.3603,-.7334;.0234,.292,.2452;-3.8121,1.5325,-.6636;3.8199,-.7909,1.0666;-.1002,-3.0457,-3.5197;.7202,-2.7014,-3.1007;-2.8536,1.8178,-2.2905;-2.6657,.9529,-2.6873;-.3124,-3.8467,-3.0313;-2.0004,2.1193,-1.9456;-4.0199,1.2599,.2505;-3.644,.3618,.2928;3.3808,-1.0748,1.8908;3.0498,-.2392,2.2797;-.9091,-1.4544,3.9785;-.1132,-1.5897,4.501;-.8412,-.5281,3.6484;-1.63,-.7936,-2.7871;-1.2789,-1.6122,-3.1901;-.8336,-.2787,-2.5786;4.0273,-.1325,-.7341;3.4155,.6189,-.7276;3.6118,-.7736,-1.3325;-.4917,.9887,2.8305;-1.1687,1.6882,2.6919;-.3191,.6979,1.9074;1.3061,-2.0647,.4867;2.0311,-1.8641,1.1296;.5586,-2.5255,.9436;-2.364,-1.0652,-.0487;-1.5834,-.4936,.111;-2.3292,-1.1713,-1.0177;2.3,1.4468,2.5796;2.2203,1.7624,1.6679;1.3752,1.4059,2.8876;-.9927,-2.9572,1.5992;-1.6279,-2.4705,1.0405;-1.0443,-2.5249,2.4757;1.9472,-1.7703,-2.1299;1.5713,-.8803,-2.2256;1.7272,-2.0178,-1.2012;-2.1961,2.8053,1.6685;-2.9323,2.2957,1.2593;.579,-.5231,.3018;-1.5929,2.9608,.9294; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF6/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 CONF6 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 2121.8300506256 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) -0.0599220875 0.000000 1.455102 0.000000 1.428081 2.305545 0.000000 1.412494 2.314368 2.322710 0.000000 1.428439 2.373979 2.375062 2.324876 0.000000 4.331831 4.710262 5.640154 3.523126 4.132353 0.000000 4.268671 4.684008 3.519926 5.556903 4.032399 8.163282 0.000000 5.210777 4.120917 6.071079 6.088642 5.032928 6.549494 6.440920 0.000000 4.663931 3.591322 5.357653 5.696803 4.543203 6.663854 5.533898 0.983457 0.000000 3.774645 3.661077 5.066049 2.965814 4.127320 1.909702 7.912637 5.722382 5.818170 0.000000 3.777434 3.370189 5.127526 3.314310 4.033337 2.396994 7.693839 4.823261 4.998918 0.969913 0.000000 5.698550 4.772140 6.568729 6.619150 5.289347 6.840313 6.573149 0.961916 1.543641 6.252435 5.356587 0.000000 2.941699 2.978410 4.162190 2.031302 3.497784 2.295642 7.170657 5.724199 5.654680 0.968358 1.534014 6.294595 0.000000 4.624448 5.196482 5.881555 3.920076 4.157563 0.976246 8.144540 6.936635 7.027829 2.850984 3.249427 7.112876 3.104736 0.000000 4.362459 4.866153 5.663862 3.955543 3.668416 1.521017 7.591891 6.221363 6.320210 3.068884 3.191811 6.313548 3.286393 0.974490 0.000000 4.506083 5.100903 3.912709 5.735235 3.980963 8.066058 0.976065 6.728723 5.885520 8.044716 7.850530 6.749086 7.340145 7.931683 7.346105 0.000000 4.175132 5.019171 3.498073 5.259000 3.685122 7.673829 1.539225 7.171653 6.359091 7.743853 7.665445 7.247429 6.994295 7.506322 7.008235 0.979336 0.000000 5.574316 6.553986 6.012226 6.084846 4.225792 6.236846 5.593115 7.707816 7.370500 7.334049 7.301640 7.430770 7.004065 5.562583 4.935841 4.786035 4.476064 0.000000 5.944060 6.948379 6.172294 6.563344 4.655262 7.078364 5.282285 8.151801 7.727558 8.077416 8.040633 7.865642 7.673103 6.438093 5.829542 4.391643 4.094179 0.961631 0.000000 4.871128 5.977978 5.289566 5.267629 3.605797 5.627223 5.334805 7.633418 7.260189 6.694975 6.757441 7.477321 6.296395 4.984630 4.461768 4.605776 4.134730 0.985710 1.544013 0.000000 3.652816 2.826346 4.938676 3.963116 3.620395 3.831643 6.674742 2.819433 3.043279 2.926241 2.032947 3.334288 3.054560 4.376677 3.857076 6.860770 6.919573 6.835938 7.486707 6.489070 0.000000 4.229154 3.234446 5.392083 4.754917 4.138023 4.763330 6.692634 1.884930 2.278320 3.879910 2.959043 2.439745 3.999226 5.253508 4.649817 6.914983 7.109245 7.179832 7.778901 6.937641 0.977664 0.000000 2.804014 1.858362 4.025463 3.250750 3.005642 3.977370 5.933298 3.013260 2.925070 2.925537 2.210316 3.634157 2.740979 4.530302 4.068623 6.194348 6.219728 6.662076 7.235862 6.231932 0.971003 1.533119 0.000000 3.786702 3.729997 2.932859 5.070686 4.143655 8.014586 1.928431 5.769133 4.810097 7.319295 7.056147 6.156760 6.547657 8.225876 7.755476 2.862824 3.170175 6.951540 6.831775 6.562334 6.054503 6.031373 5.201110 0.000000 2.977052 3.070614 2.000755 4.183552 3.543909 7.285448 2.317319 5.795276 4.890841 6.571256 6.397901 6.256655 5.750426 7.526805 7.137510 3.118593 3.148675 6.719249 6.683412 6.211610 5.629729 5.751456 4.720862 0.968923 0.000000 3.773492 3.404973 3.256878 5.116778 4.062126 7.802570 2.408153 4.870857 3.899253 7.030918 6.650051 5.265855 6.343654 8.055026 7.521787 3.245565 3.694562 7.007777 6.969312 6.685677 5.439920 5.298389 4.643149 0.970462 1.530805 0.000000 3.652895 4.976045 3.977696 3.820143 2.726637 4.850763 4.986767 7.533603 7.089714 5.700030 5.930751 7.600905 5.134721 4.379289 4.095105 4.487450 3.788510 2.731452 3.095494 1.758327 6.002484 6.605424 5.566091 5.863809 5.297460 6.105307 0.000000 3.781567 5.126247 4.239869 3.576774 3.058917 4.274469 5.802915 7.882643 7.509347 5.261115 5.631800 8.007708 4.731103 3.777942 3.693476 5.382783 4.656226 3.405711 3.889996 2.436034 6.032528 6.745536 5.635507 6.484652 5.818226 6.716371 0.983343 0.000000 2.768874 4.030792 3.258055 3.121304 1.745051 4.416817 4.478233 6.596742 6.141383 5.029947 5.165602 6.711540 4.437682 4.093562 3.711476 4.102678 3.516508 3.044639 3.464409 2.192364 5.097253 5.678260 4.619849 5.153458 4.571326 5.302306 0.983035 1.522481 0.000000 3.621404 3.800902 3.928862 4.892922 2.694021 6.360759 2.877181 4.357891 3.690194 6.331599 5.912311 4.262732 5.861321 6.282900 5.516246 2.693708 3.096466 4.180019 4.284236 4.119256 4.577567 4.517225 4.142900 3.553700 3.622963 3.208229 4.248400 5.007230 3.505994 0.000000 3.923451 4.301636 3.897329 5.212520 3.075998 6.992549 2.087020 5.249265 4.507166 7.008081 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5.399273 3.283994 3.404863 2.499073 3.310405 3.997553 3.067602 0.980623 0.000000 3.764439 3.647183 5.114763 4.039760 3.044845 3.104008 6.503847 3.839515 3.997305 3.290783 2.722666 3.908929 3.434653 3.221411 2.407628 6.408816 6.377706 5.201862 5.961705 4.939673 1.939626 2.452832 2.338725 6.447034 6.024143 5.962579 4.780257 4.825418 4.011376 4.034436 4.909482 3.744362 0.975451 1.513123 0.000000 3.713270 4.939196 2.956594 4.363249 3.459141 6.919843 3.099372 7.946380 7.208898 7.100335 7.255509 8.144165 6.278796 6.738021 6.460488 2.828548 1.869332 4.546683 4.328507 3.861302 7.018951 7.446814 6.277211 4.056799 3.587081 4.685622 2.840156 3.478980 2.805765 4.206992 3.624468 4.635473 5.913638 4.993979 6.420629 0.000000 2.936660 4.141977 2.030406 3.595656 3.002023 6.471364 3.072405 7.444068 6.701871 6.435499 6.595127 7.743323 5.567662 6.418791 6.184007 3.073467 2.251393 5.047720 4.970733 4.305917 6.419097 6.872578 5.614698 3.553239 2.911167 4.167761 3.050376 3.541074 2.763825 4.108287 3.671148 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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:.0808,.2541,-1.5572;.0239,1.7071,-1.5041;-1.0237,-.1585,-2.3628;1.2919,-.1033,-2.1902;.0375,-.3042,-.2431;4.163,-.0862,-.1484;-3.983,-.4952,-.4868;-.3109,4.3503,1.6397;-1.0267,3.8875,1.1492;3.6623,1.4019,-1.2355;3.2662,2.0765,-.6621;-.4726,4.1484,2.5662;2.9149,1.025,-1.7224;4.1006,-.8657,.436;3.4417,-.582,1.0955;-3.8195,-1.1996,.1688;-3.2996,-1.8651,-.3271;-.354,-3.2796,2.732;-1.228,-3.6797,2.7024;-.0446,-3.2768,1.7961;1.7355,2.8169,.4522;1.2053,3.491,.9215;1.1368,2.4932,-.2405;-3.6324,.9879,-1.6685;-2.8139,.6942,-2.0957;-3.3595,1.7423,-1.1225;.291,-2.9981,.0928;1.1781,-3.1418,-.3065;.1967,-2.0228,.0141;-1.9886,.3347,1.4136;-2.7046,-.2957,1.1507;-1.5349,.0174,2.2342;1.8362,.2921,1.7663;1.2801,-.0057,1.0155;1.9399,1.2407,1.5639;-2.0891,-2.7568,-1.4379;-1.7469,-2.0105,-1.9508;-1.3029,-3.0855,-.9628;-.3638,-.5423,3.3909;.487,-.2171,3.0405;-.3251,-1.5146,3.2859;-2.0174,2.7319,.1502;-1.3518,2.5012,-.5178;-2.0626,1.9296,.7214;2.6872,-2.6141,-1.1981;3.2675,-2.1002,-.5913;-.762,-.0515,.2798;2.3134,-1.9372,-1.778; 0.2217314 0.2067549 0.1724748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 1.57D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1094 1094 1094 1094 1094 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40394796323 -1471.46012247438 -0.056174511142 -1471.46045590383 -0.000333429452 -1471.46100146239 -0.000545558567 -1471.46104200372 -0.000040541329 -1471.46104342890 -0.000001425178 -1471.46104355748 -0.000000128583 -1471.46104357673 -0.000000019248 -1471.46104357706 -0.000000000327 -1471.46104357709 -0.000000000033 -1471.46104358 10 1.466590843293e+03 -7.749550136688e+03 2.689728121279e+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. 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2.39087 2.40377 2.41854 2.43643 2.44948 2.46287 2.48099 2.50519 2.54618 2.61584 2.66026 2.68907 2.73632 2.78915 2.79790 2.80312 2.81155 2.82525 2.82954 2.83571 2.84788 2.85094 2.86114 2.87289 2.88036 2.89397 2.90093 2.90410 2.91246 2.91522 2.92373 2.93666 2.94689 2.96918 2.98849 2.99140 3.00863 3.02269 3.03141 3.06019 3.08998 3.10299 3.12219 3.13872 3.18285 3.20109 3.22163 3.24053 3.24517 3.26312 3.26507 3.27210 3.28622 3.28768 3.29669 3.30489 3.31450 3.32459 3.33290 3.34198 3.35992 3.36701 3.37342 3.38439 3.38788 3.39490 3.40326 3.40814 3.41281 3.41657 3.42905 3.43732 3.43837 3.44406 3.45654 3.47342 3.47742 3.48038 3.49359 3.50291 3.50748 3.51382 3.52236 3.52822 3.53015 3.53258 3.54278 3.54554 3.55523 3.55761 3.56027 3.56778 3.57274 3.58261 3.58405 3.58866 3.60465 3.61124 3.61539 3.61638 3.62808 3.63302 3.64097 3.64251 3.66042 3.66703 3.66896 3.67585 3.68159 3.68542 3.69599 3.70244 3.71862 3.72722 3.73779 3.75661 3.76497 3.76930 3.81153 3.82134 3.85694 3.88080 3.89712 3.93287 3.98030 3.99307 3.99792 4.00416 4.03018 4.04127 4.04713 4.06696 4.08113 4.09294 4.09527 4.11184 4.13282 4.13911 4.15476 4.17455 4.18788 4.20013 4.20585 4.20836 4.22229 4.23328 4.24520 4.24803 4.25256 4.25526 4.27233 4.28191 4.28707 4.29730 4.30189 4.31393 4.31719 4.32557 4.33628 4.34451 4.35881 4.36895 4.38210 4.38978 4.39959 4.40288 4.40543 4.41158 4.42680 4.43800 4.44550 4.44856 4.46203 4.47486 4.47953 4.48532 4.50027 4.51691 4.52490 4.53753 4.57821 4.60281 4.72257 4.73473 4.74746 4.77283 4.77822 4.78901 4.80250 4.80677 4.81648 4.82403 4.83067 4.84137 4.84300 4.85744 4.85804 4.86680 4.87431 4.88491 4.89696 4.91155 4.92367 4.93101 4.94312 4.95508 4.95987 4.96235 4.96771 4.97721 4.98253 4.98478 4.99359 5.00636 5.01101 5.01720 5.02255 5.03750 5.05742 5.09187 5.09799 5.10769 5.11720 5.11809 5.12017 5.12587 5.12862 5.13948 5.14297 5.14778 5.15000 5.15458 5.15815 5.16223 5.16526 5.17557 5.17856 5.19409 5.20534 5.22851 5.24758 5.25745 5.27065 5.28249 5.28695 5.29165 5.29494 5.29710 5.30878 5.31712 5.32223 5.33369 5.34244 5.34782 5.35766 5.36164 5.36560 5.36811 5.37489 5.37950 5.38854 5.39013 5.40212 5.40470 5.40738 5.41234 5.41360 5.41493 5.41855 5.42528 5.43293 5.44171 5.44493 5.45061 5.45786 5.46592 5.47420 5.47891 5.48168 5.49184 5.49891 5.50071 5.50559 5.51322 5.52420 5.53006 5.53363 5.53703 5.54401 5.54425 5.54989 5.55408 5.56276 5.57140 5.57296 5.57994 5.59045 5.60685 5.62977 5.63655 5.64600 5.65647 5.66312 5.67004 5.67541 5.67917 5.68485 5.68835 5.68956 5.69526 5.69698 5.69895 5.70051 5.70429 5.71068 5.71546 5.71934 5.72122 5.74038 5.74267 5.74478 5.74877 5.75598 5.76518 5.77222 5.79247 5.79666 5.80360 5.82343 5.83449 5.84451 5.84759 5.85383 5.85577 5.87059 5.87772 5.89251 5.89951 5.90551 5.92508 5.94036 5.95329 5.96533 5.97633 5.99308 6.00682 6.02350 6.05190 6.06420 6.10579 6.13049 6.28216 6.60891 6.62542 6.66747 6.69167 6.71429 6.73113 6.74416 6.75998 6.76712 6.77502 6.79873 6.83674 6.84013 6.87623 6.90290 6.95018 6.97553 7.00407 7.02947 7.03538 7.05049 7.05391 7.07461 7.08125 7.08855 7.08945 7.10040 7.11194 7.11601 7.11798 7.12733 7.12806 7.13569 7.14368 7.14751 7.15792 7.16103 7.17216 7.17629 7.18774 7.18981 7.19954 7.20200 7.21496 7.21893 7.22703 7.23561 7.25051 7.26015 7.29185 7.35324 7.41139 7.46221 7.51275 7.56660 7.58122 7.77249 8.14719 8.17213 14.44387 14.45392 14.45936 14.46119 14.46382 14.46684 14.47218 14.47440 14.47699 14.47930 14.48146 14.48422 14.48856 14.48996 14.49217 14.49418 14.49744 14.49985 14.50940 14.51048 14.51343 14.51665 14.51757 14.51987 14.52339 14.53457 14.53625 14.54156 14.54296 14.54699 14.55126 14.56112 14.56325 14.56792 14.57034 14.57275 14.58373 14.58547 14.59417 14.60994 14.62079 14.65162 14.68942 14.71192 14.74354 14.74998 14.75835 14.77032 14.77577 14.77861 14.78092 14.78423 14.78693 14.78926 14.79268 14.79579 14.83078 14.84673 14.85760 14.87458 15.11773 15.12363 15.14960 15.16233 15.16798 15.17503 15.18247 15.18694 15.18808 15.18955 15.19473 15.20166 15.20324 15.20892 15.21886 16.20360 19.45193 19.47631 19.48187 19.48977 19.50207 19.50510 19.54246 19.56041 19.59233 19.61071 19.61593 19.67575 19.69888 19.73071 19.74455 50.08913 50.10598 50.12362 50.12823 50.13736 50.14350 50.14422 50.15269 50.15777 50.16876 50.17292 50.18492 50.19896 50.21409 50.36133 67.11158 67.17065 67.20124 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 1.305694 -0.455674 -0.508079 -0.477736 -1.288305 0.326645 0.317984 -0.646154 0.411183 -0.558787 0.273246 0.218086 0.269685 -0.651559 0.299447 -0.687544 0.346801 -0.657966 0.212297 0.437974 -0.700005 0.411348 0.286036 -0.559004 0.273733 0.272929 -0.967813 0.385359 0.556549 -0.943907 0.408903 0.446070 -0.812659 0.511345 0.306787 -0.623826 0.274464 0.345807 -0.708688 0.326579 0.388299 -0.699518 0.274142 0.401650 -0.663711 0.396149 0.656083 0.269663 -1.00000 -1.5209 2.1022 1.1884 2.8539 -183.5653 -158.2094 -148.5186 4.2203 -3.7292 3.1076 -20.1342 5.2217 14.9125 4.2203 -3.7292 3.1076 -24.5707 -24.6631 -35.6167 -19.0689 29.3242 34.2588 -1.8508 35.8399 18.5850 13.2782 -4813.8092 -3887.7503 -2320.5642 15.7593 -48.2021 92.2623 -92.0120 -28.6316 131.8529 -1359.8603 -1059.6837 -914.3302 11.0002 -47.1551 27.0469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4610436 RMSD=3.451e-09 Dipole=0.4234906,-0.8916344,-0.5351113 Quadrupole=-13.5538316,9.58581,3.9680216,7.6081336,0.2317405,-0.5483367 PG=C01 [X(B1F3H29O15)] 0 0.5119613502 1.2737735938 -0.6702358585 0 0.6275663101 0.7192345906 -2.0105511256 0 1.8135546979 1.7465355381 -0.3212839316 0 -0.3883512553 2.3603203323 -0.7334256964 0 0.0234504162 0.2920367947 0.2451803173 0 -3.8121306259 1.5325052064 -0.6636101577 0 3.8198817929 -0.7908659218 1.0665660162 0 -0.1001920668 -3.0456910056 -3.519743536 0 0.720182127 -2.7013903263 -3.1006612435 0 -2.8535664284 1.8177959658 -2.290485971 0 -2.6656913992 0.9529481501 -2.6873129373 0 -0.3124080164 -3.8467156237 -3.0312692355 0 -2.0004427254 2.11933042 -1.9455605278 0 -4.0198794858 1.2599146584 0.2504963502 0 -3.6439918856 0.3618340049 0.2928167052 0 3.380817955 -1.0747686384 1.890778177 0 3.0497607095 -0.2391745012 2.279728494 0 -0.909103213 -1.4543682908 3.9785079555 0 -0.1132110779 -1.5897265014 4.5009710352 0 -0.841175193 -0.5280805108 3.6483557495 0 -1.630009288 -0.7935550865 -2.7871157173 0 -1.2789317804 -1.612219198 -3.1900556703 0 -0.8335734053 -0.2787245665 -2.5785808663 0 4.0272889667 -0.1324641057 -0.7340830106 0 3.4155193923 0.6188731279 -0.7276176965 0 3.6117913412 -0.773584706 -1.3325172405 0 -0.4916735932 0.9887128617 2.8304926174 0 -1.1687261966 1.6882463403 2.6918689465 0 -0.3190765603 0.6979315676 1.907445961 0 1.3060829792 -2.0647173885 0.4866633451 0 2.0310801614 -1.8641166195 1.1295947943 0 0.5586309138 -2.5254660359 0.9436014476 0 -2.363992475 -1.065206576 -0.0487056471 0 -1.5833976321 -0.4935527769 0.1109987652 0 -2.3291795939 -1.1712528471 -1.0177503084 0 2.3000462694 1.4467765748 2.5795635779 0 2.2202578815 1.7624181394 1.6679093936 0 1.3751761741 1.4059366918 2.8876185504 0 -0.992716108 -2.9572230285 1.5991534837 0 -1.627920615 -2.470537051 1.0405261382 0 -1.0443356765 -2.5248887565 2.4756803542 0 1.9471576021 -1.7703288353 -2.1298833715 0 1.5713449181 -0.880325476 -2.2256448519 0 1.7272080831 -2.0177805477 -1.201186507 0 -2.1961042517 2.8053133792 1.6684870633 0 -2.9322898816 2.2957131873 1.2593351995 0 0.5790387886 -0.5231321884 0.301830434 0 -1.592869321 2.9607611849 0.9294085292