Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OBF3OH CONF2 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:1.8846,.1443,-.9493;2.443,1.4098,-1.1243;1.6166,-.418,-2.2392;2.8165,-.7069,-.3168;.6713,.2753,-.1739;-2.8495,1.4706,1.9669;2.192,.5827,2.8156;-1.1858,2.0987,-.8967;-.6853,2.7068,-1.4853;.5248,3.3194,-2.6335;.3518,2.6505,-3.3225;-.5089,1.4349,-.632;1.3189,2.9966,-2.1944;-3.3835,.6428,2.1726;-4.1333,.927,2.6969;2.9401,-.0404,2.8363;3.1479,-.1844,1.9075;-1.1814,-.9529,2.8452;-2.0341,-.4861,2.8228;-1.1132,-1.3783,1.9734;.4722,1.2571,2.4009;.6312,1.053,1.4571;-.0664,.4939,2.6928;1.5326,-2.3106,3.5373;.6379,-1.9666,3.6343;2.0936,-1.5207,3.3891;-1.8971,2.7067,1.6692;-1.0478,2.4454,2.0669;-1.7201,2.6568,.7047;-2.5624,.1733,-2.3212;-2.1406,.9197,-1.8495;-3.1722,-.204,-1.66;1.5443,-3.3587,1.0335;1.5805,-3.0833,1.9791;2.1744,-2.7866,.5847;-.6633,-2.0647,.3003;-.8555,-2.1989,-.66;.0836,-2.6726,.5322;-.9754,-2.055,-2.3543;-.0804,-1.7513,-2.5354;-1.5356,-1.2495,-2.428;0,1.043,-4.1877;-.8839,.7664,-3.9265;.5972,.5,-3.6584;-3.8136,-.9949,-.0794;-3.7416,-.3648,.6589;.2157,-.5784,.0037;-3.1299,-1.646,.099; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521610/Gau-2082108.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521610/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF2/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 CONF2 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 R53 R54 1 1 1 1 3 5 5 5 6 6 7 7 8 8 8 8 9 10 10 11 14 14 14 16 16 18 18 18 20 21 21 21 24 24 24 27 27 30 30 30 32 33 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 44 12 22 47 14 27 16 21 9 12 29 31 10 11 13 42 15 19 46 17 26 19 20 23 36 22 23 28 25 26 34 28 29 31 32 41 45 34 35 38 37 38 47 39 40 41 43 44 46 48 1.3943 1.4325 1.4117 1.4459 1.9739 1.7167 1.8073 0.9838 1.0063 1.5886 0.9739 1.8932 0.9833 0.9843 1.778 1.7915 1.777 0.9757 0.9631 1.8591 0.958 1.8757 1.8533 0.9627 1.7926 0.9724 0.9725 1.8329 1.8635 0.9786 0.9787 1.9581 0.9634 0.9801 1.7399 0.9735 0.9818 0.9785 0.9754 1.7579 1.8803 0.9855 0.9622 1.6898 0.9885 0.9906 1.752 1.7047 0.9623 0.984 0.9622 0.9653 0.9732 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 1 1 12 12 22 16 9 9 9 12 12 29 8 9 9 11 10 6 6 6 15 15 19 7 7 17 19 19 20 14 7 7 7 22 22 23 5 25 25 26 6 6 28 21 8 31 31 32 30 34 34 35 20 20 20 37 37 38 37 37 40 11 11 43 32 32 46 1 1 1 1 1 1 3 5 5 5 5 5 5 7 8 8 8 8 8 8 9 10 10 10 11 14 14 14 14 14 14 16 16 16 18 18 18 19 21 21 21 21 21 21 22 24 24 24 27 27 27 28 29 30 30 30 32 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 44 12 22 47 22 47 47 21 12 29 31 29 31 31 10 11 13 13 42 15 19 46 19 46 46 17 26 26 20 23 23 18 22 23 28 23 28 28 21 26 34 34 28 29 29 27 27 32 41 41 45 35 38 38 37 38 47 38 47 47 40 41 41 43 44 44 46 48 48 108.5527 109.827 108.7301 106.8729 111.1919 111.6122 124.16 119.67 122.7874 113.9996 86.2688 108.4218 101.5483 158.4984 103.1788 119.866 111.0943 100.1464 93.7712 121.6981 161.1969 95.6902 98.7041 103.7881 162.7315 106.4479 100.6136 112.5073 123.4942 117.1982 95.4458 103.9394 99.9156 106.0233 104.5256 98.7763 103.181 158.099 89.3898 99.0226 163.4749 102.3771 95.0607 95.5589 164.5058 105.0067 105.9237 101.9316 103.7463 104.6359 103.3273 155.4741 162.7079 103.7569 113.2551 95.3498 161.0565 104.9115 101.7133 100.7379 151.0734 101.4188 87.7448 106.8981 92.7674 100.4854 98.5269 100.576 104.896 107.2179 96.5518 104.9327 109.8803 101.4408 104.1944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 14 5 18 18 16 8 24 36 33 30 3 14 5 14 5 18 18 16 8 24 36 33 30 3 14 5 6 12 20 23 26 31 34 37 38 41 44 46 47 6 12 20 23 26 31 34 37 38 41 44 46 47 27 8 36 21 24 30 33 39 36 39 42 45 36 27 8 36 21 24 30 33 39 36 39 42 45 36 3 6 7 3 6 3 2 1 1 1 6 1 6 3 6 7 3 6 3 2 1 1 1 6 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0822 169.4098 169.1775 172.503 172.6964 170.5926 166.295 169.0971 177.9786 167.7176 174.8855 178.1308 183.9251 180.112 179.5717 172.9744 172.2862 174.9252 185.4299 184.9807 188.8164 172.2476 176.6535 171.798 178.2454 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 22 22 22 47 47 47 1 12 47 1 1 1 12 12 12 22 22 22 9 9 12 12 29 29 15 15 19 19 46 46 21 21 16 16 16 12 29 31 9 12 31 8 8 9 13 10 10 6 15 46 6 6 15 15 19 19 7 7 17 17 20 23 19 19 19 20 20 20 19 19 19 23 23 23 7 23 28 7 22 23 25 25 26 26 6 29 6 28 31 41 31 31 32 32 30 30 34 34 34 35 35 35 20 20 38 38 47 47 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 32 32 33 33 33 33 33 33 36 36 36 36 36 36 3 3 3 5 5 5 5 5 5 5 5 5 42 42 8 8 8 8 8 8 8 8 8 22 22 22 36 36 36 36 36 36 36 36 36 30 30 30 30 30 30 27 27 27 27 27 27 16 16 21 21 21 9 9 9 29 29 29 10 10 11 11 42 42 19 19 19 45 45 45 45 45 45 24 24 24 24 19 19 21 21 21 21 21 21 36 36 36 36 36 36 22 22 22 28 28 28 33 33 33 33 28 28 29 29 32 32 39 39 39 39 45 45 36 36 36 36 36 36 39 39 39 39 39 39 44 44 44 12 22 47 12 22 47 12 22 47 11 43 9 29 31 9 29 31 9 29 31 21 21 21 20 37 38 20 37 38 20 37 38 32 41 32 41 32 41 28 29 28 29 28 29 17 26 22 23 28 10 10 10 27 27 27 11 13 42 42 43 44 18 18 18 32 48 32 48 32 48 25 34 25 34 14 14 7 22 28 7 22 28 37 38 47 37 38 47 5 5 5 27 27 27 35 38 35 38 21 21 8 8 45 45 37 40 37 40 46 48 20 37 47 20 37 47 40 41 40 41 40 41 -51.8834 -170.286 67.6812 49.8815 -56.2522 -179.4447 -69.5774 -175.711 61.0965 171.1843 65.0506 -58.1419 21.2986 -86.4221 -18.0142 -142.198 94.6609 107.9832 -16.2005 -139.3416 -151.0635 84.7528 -38.3883 -132.1031 104.6633 -3.3899 144.3688 -64.5839 43.1981 -80.1793 70.8679 178.65 9.3877 160.435 -91.783 -166.417 93.4071 89.065 -11.1109 -13.3782 -113.5541 120.6476 -131.9476 -8.6239 98.7809 -107.8388 -0.434 58.4551 -50.9414 -51.5776 50.8586 -157.4947 27.6931 137.759 -71.6723 -132.1409 -20.4344 80.4632 54.6847 -50.2405 -41.5965 58.8342 66.199 -41.6879 -49.8076 -167.8053 64.3404 -5.4233 100.3592 121.1801 -133.0374 -107.9375 -2.155 -2.097 105.8816 -108.5856 -0.607 -50.4829 55.6788 167.312 -102.2156 -6.8981 -86.49 3.9823 99.2998 7.5734 -166.6654 93.5467 -94.3383 91.423 -8.365 97.4223 -1.6817 -98.5159 153.1361 48.0131 -54.9791 114.5253 12.0976 6.3603 -96.0674 50.7904 -58.1919 -61.6532 46.6626 -59.0287 56.5145 58.4854 -42.1475 -47.768 -148.4009 70.0401 -39.7891 -3.8614 178.1232 84.1896 -110.3071 71.6774 -22.2562 114.4134 8.6201 -58.7737 -164.567 40.1354 -65.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2115.5559603475 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= 9.03D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00233 0.00346 0.00375 0.00449 0.00518 0.00553 0.00586 0.00621 0.00721 0.00778 0.00781 0.00854 0.00928 0.01051 0.01103 0.01312 0.01395 0.01425 0.01477 0.01678 0.01859 0.01895 0.02191 0.02314 0.02392 0.02619 0.02735 0.02795 0.03012 0.03109 0.03288 0.03373 0.03593 0.03671 0.03858 0.04089 0.04164 0.04389 0.04412 0.04555 0.04733 0.04859 0.04987 0.05005 0.05087 0.05109 0.05309 0.05339 0.05426 0.05446 0.05624 0.05695 0.05728 0.05843 0.05914 0.06038 0.06112 0.06222 0.06247 0.06314 0.06415 0.06483 0.06583 0.06663 0.06822 0.06984 0.07087 0.07212 0.07410 0.07433 0.07604 0.07705 0.07790 0.07956 0.08226 0.08373 0.08501 0.08700 0.09067 0.09187 0.09412 0.09576 0.09712 0.09898 0.10227 0.10298 0.10612 0.10989 0.11041 0.11287 0.11366 0.11559 0.12349 0.12665 0.12852 0.13524 0.15699 0.16733 0.17985 0.19132 0.19819 0.19994 0.21283 0.25379 0.36014 0.39221 0.40020 0.40565 0.42370 0.43759 0.45782 0.46204 0.47337 0.47877 0.48166 0.48618 0.48986 0.49287 0.49527 0.49843 0.50312 0.50963 0.51190 0.51654 0.51880 0.52200 0.52437 0.53256 0.54243 0.54709 0.54893 0.54911 0.54983 0.55172 0.55484 0.55907 0.62216 -2.92994069e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.65239 2.73055 2.70583 2.72826 3.65777 3.29234 3.39976 1.85229 1.89850 3.08321 1.84301 3.65019 1.85741 1.86102 3.42908 3.44617 3.45437 1.84758 1.83069 3.55152 1.81644 3.58862 3.56456 1.83130 3.47761 1.84201 1.84304 3.53075 3.53304 1.85535 1.84957 3.61930 1.83152 1.85337 3.40041 1.84791 1.85565 1.85305 1.84940 3.47261 3.56633 1.85975 1.83002 3.25662 1.87063 1.87376 3.45749 3.25832 1.82963 1.85319 1.82913 1.83277 1.84221 1.82936 1.89672 1.91569 1.90578 1.86743 1.93756 1.93994 2.07860 2.09571 2.09349 1.96398 1.48707 1.94460 1.81767 2.70819 1.79233 2.15706 1.92983 1.73263 1.57095 2.10737 2.73166 1.65787 1.73936 1.80556 2.80241 1.86235 1.77471 1.91206 2.21554 2.08031 1.58398 1.81264 1.73643 1.86374 1.82403 1.73549 1.87083 2.72076 1.53388 1.71372 2.86091 1.76847 1.66597 1.68551 2.86439 1.83376 1.85216 1.71693 1.82519 1.89512 1.80178 2.72345 2.80538 1.80145 2.07134 1.59679 2.81055 1.82978 1.78727 1.77637 2.72158 1.71127 1.43714 1.84638 1.58333 1.72303 1.72387 1.77114 1.82340 1.94436 1.70588 1.83050 1.99353 1.84221 1.82034 3.04949 3.12758 2.97743 2.91206 3.00998 2.96308 2.94774 2.89058 2.89000 3.09450 2.90402 3.00224 3.16807 3.21907 3.15208 3.11968 2.99446 2.94562 3.02311 3.27895 3.24244 3.28294 2.95899 3.09652 3.01925 3.12438 -0.90076 -2.96822 1.19546 0.76208 -1.03269 3.10413 -1.32875 -3.12352 1.01330 2.87801 1.08323 -1.06313 0.42583 -1.53380 -0.28880 -2.51954 1.64994 1.84215 -0.38858 -2.50229 -2.63784 1.41462 -0.69910 -2.25085 1.90052 -0.03506 2.43754 -1.10769 0.74235 -1.44616 1.29180 -3.14134 0.14007 2.87804 -1.55511 -3.05197 1.55156 1.45137 -0.22829 -0.26371 -1.94337 2.18412 -2.20431 -0.15811 1.73665 -1.78826 0.10650 1.07091 -0.84977 -0.97699 0.78826 -2.76464 0.45010 2.37618 -1.20549 -2.17739 -0.22145 1.44678 0.99071 -0.83453 -0.83108 0.93498 1.16873 -0.74010 -0.83975 -2.96061 1.08276 -0.20577 1.73542 1.98638 -2.35561 -1.97610 -0.03491 0.08542 1.94978 -1.77016 0.09420 -0.96474 0.96628 2.91331 -1.82938 -0.16107 -1.50176 0.03874 1.70705 0.51165 -2.89343 1.68283 -1.31450 1.56361 -0.14332 1.72457 0.01537 -1.69224 2.59254 0.82318 -0.95877 1.84435 0.04267 -0.02362 -1.82529 0.88500 -1.09666 -1.16132 0.76898 -1.06547 1.02803 1.09809 -0.65732 -0.71886 -2.47427 1.34161 -0.64756 0.06072 3.07091 1.49553 -1.79890 1.21129 -0.36409 1.71918 -0.12153 -0.92250 -2.76322 0.75901 -1.08171 0.00003 0.00005 -0.00000 -0.00013 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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-0.00001 -0.00012 -0.00024 -0.00011 0.00040 0.00005 0.00012 -0.00026 -0.00040 -0.00009 0.00019 -0.00039 0.00002 -0.00023 -0.00003 0.00029 -0.00003 -0.00011 0.00033 -0.00007 0.00040 -0.00013 -0.00031 -0.00012 0.00006 0.00021 0.00005 -0.00028 -0.00004 -0.00023 -0.00008 -0.00024 0.00005 0.00020 -0.00008 0.00002 0.00018 -0.00039 -0.00002 0.00022 0.00010 -0.00025 0.00027 -0.00004 -0.00018 0.00016 0.00030 0.00031 -0.00027 0.00022 -0.00028 -0.00007 0.00004 -0.00004 -0.00005 0.00024 0.00016 -0.00022 -0.00008 0.00012 -0.00012 0.00040 0.00022 0.00021 -0.00007 -0.00010 0.00009 0.00002 0.00012 0.00006 0.00009 0.00008 0.00003 0.00005 0.00018 0.00012 0.00015 0.00007 -0.00017 -0.00034 -0.00045 -0.00010 -0.00039 -0.00049 -0.00015 -0.00015 -0.00025 0.00009 -0.00079 -0.00089 -0.00102 0.00006 0.00012 -0.00019 0.00001 0.00007 -0.00023 0.00015 0.00022 -0.00009 -0.00019 -0.00007 -0.00017 -0.00006 0.00002 0.00014 0.00033 0.00026 0.00032 0.00024 0.00014 0.00007 -0.00070 -0.00068 0.00053 0.00055 0.00061 0.00056 0.00047 0.00047 0.00138 0.00134 0.00122 -0.00058 -0.00052 0.00019 0.00029 -0.00025 -0.00029 0.00002 0.00006 0.00004 0.00016 -0.00032 -0.00003 -0.00051 0.00018 -0.00030 0.00017 0.00028 0.00012 0.00023 -0.00007 -0.00011 0.00002 -0.00018 -0.00005 -0.00010 -0.00029 -0.00016 0.00035 -0.00015 0.00011 0.00036 -0.00013 0.00013 0.00068 0.00083 0.00107 0.00026 0.00037 0.00033 -0.00029 -0.00010 -0.00014 0.00005 -0.00031 -0.00006 -0.00118 -0.00126 -0.00106 -0.00075 0.00005 0.00019 0.00010 0.00024 0.00090 0.00107 0.00016 0.00015 0.00020 0.00034 0.00034 0.00038 0.00016 0.00014 0.00002 -0.00001 -0.00017 -0.00020 0.00008 0.00005 0.00001 -0.00020 0.00002 -0.00001 0.00011 -0.00002 -0.00002 0.00018 -0.00004 0.00011 -0.00003 -0.00004 -0.00031 0.00014 -0.00011 -0.00000 -0.00001 -0.00001 -0.00001 -0.00014 0.00007 -0.00003 -0.00013 -0.00002 -0.00001 -0.00004 -0.00021 -0.00012 0.00002 -0.00034 -0.00003 -0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00005 -0.00019 -0.00002 -0.00001 0.00019 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-0.00008 -0.00006 -0.00017 -0.00013 -0.00010 -0.00022 0.00018 0.00015 0.00007 0.00000 0.00009 0.00005 -0.00002 0.00008 0.00011 0.00005 0.00014 -0.00019 -0.00017 -0.00009 0.00002 -0.00008 0.00002 0.00003 -0.00007 0.00003 0.00003 -0.00007 0.00003 0.00007 -0.00006 -0.00001 -0.00013 0.00001 -0.00011 0.00003 0.00011 -0.00002 0.00006 0.00009 0.00018 0.00001 -0.00006 -0.00006 -0.00009 0.00026 0.00003 0.00011 0.00006 0.00004 0.00016 0.00007 -0.00007 -0.00013 0.00009 -0.00001 -0.00015 -0.00012 -0.00005 -0.00008 -0.00013 -0.00004 0.00003 -0.00002 0.00005 0.00001 0.00008 0.00023 0.00021 0.00017 0.00015 0.00028 0.00018 -0.00003 -0.00014 -0.00017 0.00003 -0.00008 -0.00010 -0.00050 0.00017 0.00007 -0.00065 0.00002 -0.00008 0.00015 0.00025 0.00021 -0.00025 0.00008 0.00009 0.00018 0.00007 0.00007 -0.00003 -0.00004 -0.00012 -0.00027 -0.00016 -0.00002 0.00003 0.00019 0.00013 0.00013 0.00008 -0.00003 -0.00002 -0.00007 0.00005 -0.00020 -0.00026 -0.00013 -0.00039 -0.00025 -0.00024 -0.00011 -0.00010 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0.00024 -0.00008 -0.00022 0.00017 -0.00014 -0.00002 -0.00012 0.00004 0.00023 -0.00008 -0.00001 0.00002 -0.00036 0.00003 0.00015 0.00008 0.00002 0.00020 -0.00010 -0.00014 0.00023 -0.00008 0.00032 -0.00039 0.00028 -0.00008 -0.00005 0.00008 -0.00001 -0.00029 0.00012 -0.00016 -0.00015 0.00022 0.00009 -0.00008 0.00016 0.00014 0.00015 0.00008 -0.00027 -0.00006 -0.00015 0.00008 0.00004 -0.00004 0.00000 -0.00003 -0.00012 0.00005 0.00002 -0.00007 0.00024 -0.00002 -0.00027 -0.00045 -0.00001 -0.00034 -0.00051 -0.00007 -0.00003 -0.00020 0.00023 -0.00097 -0.00106 -0.00111 0.00008 0.00004 -0.00016 0.00004 0.00000 -0.00020 0.00018 0.00014 -0.00006 -0.00012 -0.00013 -0.00018 -0.00019 0.00004 0.00003 0.00036 0.00037 0.00030 0.00031 0.00024 0.00025 -0.00069 -0.00074 0.00047 0.00046 0.00088 0.00060 0.00058 0.00053 0.00142 0.00150 0.00129 -0.00065 -0.00065 0.00028 0.00028 -0.00040 -0.00042 -0.00003 -0.00001 -0.00009 0.00012 -0.00029 -0.00005 -0.00046 0.00019 -0.00022 0.00040 0.00049 0.00029 0.00038 0.00021 0.00007 -0.00002 -0.00032 -0.00021 -0.00007 -0.00038 -0.00027 -0.00015 0.00001 0.00018 -0.00029 -0.00012 0.00004 0.00082 0.00108 0.00128 0.00001 0.00045 0.00043 -0.00011 -0.00003 -0.00006 0.00002 -0.00036 -0.00019 -0.00145 -0.00142 -0.00108 -0.00072 0.00024 0.00032 0.00024 0.00032 0.00087 0.00105 0.00008 0.00021 -0.00000 0.00008 0.00021 -0.00000 -0.00008 -0.00010 -0.00009 -0.00010 -0.00018 -0.00020 2.65240 2.73072 2.70590 2.72797 3.65715 3.29271 3.40010 1.85233 1.89849 3.08311 1.84298 3.65081 1.85740 1.86097 3.42980 3.44636 3.45452 1.84759 1.83069 3.55114 1.81643 3.58888 3.56447 1.83128 3.47818 1.84199 1.84302 3.53092 3.53331 1.85534 1.84955 3.61913 1.83151 1.85332 3.40058 1.84790 1.85557 1.85302 1.84944 3.47301 3.56579 1.85974 1.83003 3.25680 1.87057 1.87376 3.45746 3.25858 1.82959 1.85313 1.82909 1.83276 1.84222 1.82935 1.89672 1.91556 1.90587 1.86732 1.93758 1.94006 2.07835 2.09579 2.09339 1.96376 1.48710 1.94464 1.81794 2.70806 1.79241 2.15725 1.93009 1.73250 1.57092 2.10695 2.73131 1.65790 1.73935 1.80555 2.80241 1.86235 1.77460 1.91198 2.21567 2.08025 1.58406 1.81273 1.73651 1.86374 1.82396 1.73560 1.87069 2.72058 1.53355 1.71353 2.86140 1.76850 1.66607 1.68529 2.86402 1.83373 1.85233 1.71669 1.82526 1.89493 1.80180 2.72381 2.80530 1.80138 2.07170 1.59680 2.81096 1.82979 1.78714 1.77631 2.72157 1.71150 1.43706 1.84615 1.58350 1.72290 1.72385 1.77101 1.82344 1.94459 1.70580 1.83049 1.99355 1.84185 1.82037 3.04964 3.12766 2.97745 2.91226 3.00988 2.96294 2.94797 2.89050 2.89032 3.09412 2.90430 3.00216 3.16802 3.21915 3.15207 3.11939 2.99459 2.94545 3.02296 3.27917 3.24253 3.28286 2.95914 3.09666 3.01939 3.12446 -0.90104 -2.96828 1.19531 0.76216 -1.03265 3.10409 -1.32874 -3.12355 1.01318 2.87806 1.08325 -1.06320 0.42607 -1.53381 -0.28908 -2.51998 1.64993 1.84181 -0.38909 -2.50237 -2.63787 1.41441 -0.69886 -2.25183 1.89946 -0.03617 2.43761 -1.10765 0.74219 -1.44612 1.29181 -3.14154 0.14026 2.87818 -1.55516 -3.05209 1.55143 1.45119 -0.22848 -0.26367 -1.94334 2.18448 -2.20394 -0.15781 1.73696 -1.78802 0.10675 1.07022 -0.85051 -0.97652 0.78871 -2.76377 0.45069 2.37676 -1.20497 -2.17597 -0.21995 1.44808 0.99006 -0.83518 -0.83080 0.93527 1.16832 -0.74052 -0.83978 -2.96062 1.08267 -0.20565 1.73513 1.98633 -2.35608 -1.97591 -0.03513 0.08582 1.95027 -1.76987 0.09458 -0.96454 0.96635 2.91329 -1.82970 -0.16128 -1.50183 0.03836 1.70679 0.51149 -2.89342 1.68300 -1.31478 1.56349 -0.14327 1.72540 0.01645 -1.69096 2.59255 0.82363 -0.95834 1.84423 0.04264 -0.02368 -1.82527 0.88464 -1.09684 -1.16277 0.76755 -1.06655 1.02732 1.09833 -0.65699 -0.71863 -2.47394 1.34248 -0.64652 0.06080 3.07111 1.49553 -1.79882 1.21150 -0.36409 1.71910 -0.12164 -0.92259 -2.76332 0.75883 -1.08190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000013 0.001151 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.464494e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 5 5 5 6 6 7 7 8 8 8 8 9 10 10 11 14 14 14 16 16 18 18 18 20 21 21 21 24 24 24 27 27 30 30 30 32 33 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 44 12 22 47 14 27 16 21 9 12 29 31 10 11 13 42 15 19 46 17 26 19 20 23 36 22 23 28 25 26 34 28 29 31 32 41 45 34 35 38 37 38 47 39 40 41 43 44 46 48 1.4036 1.4449 1.4319 1.4437 1.9356 1.7422 1.7991 0.9802 1.0046 1.6316 0.9753 1.9316 0.9829 0.9848 1.8146 1.8236 1.828 0.9777 0.9688 1.8794 0.9612 1.899 1.8863 0.9691 1.8403 0.9748 0.9753 1.8684 1.8696 0.9818 0.9787 1.9153 0.9692 0.9808 1.7994 0.9779 0.982 0.9806 0.9787 1.8376 1.8872 0.9841 0.9684 1.7233 0.9899 0.9916 1.8296 1.7242 0.9682 0.9807 0.9679 0.9699 0.9749 0.9681 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 12 12 22 16 9 9 9 12 12 29 8 9 9 11 10 6 6 6 15 15 19 7 7 17 19 19 20 14 7 7 7 22 22 23 5 25 25 26 6 6 28 21 8 31 31 32 30 34 34 35 20 20 20 37 37 38 37 37 40 11 11 43 32 32 46 1 1 1 1 1 1 3 5 5 5 5 5 5 7 8 8 8 8 8 8 9 10 10 10 11 14 14 14 14 14 14 16 16 16 18 18 18 19 21 21 21 21 21 21 22 24 24 24 27 27 27 28 29 30 30 30 32 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 44 12 22 47 22 47 47 21 12 29 31 29 31 31 10 11 13 13 42 15 19 46 19 46 46 17 26 26 20 23 23 18 22 23 28 23 28 28 21 26 34 34 28 29 29 27 27 32 41 41 45 35 38 38 37 38 47 38 47 47 40 41 41 43 44 44 46 48 48 108.6742 109.7611 109.1931 106.996 111.014 111.1504 119.0949 120.0753 119.9481 112.528 85.2027 111.4173 104.145 155.1677 102.6928 123.5906 110.5709 99.2724 90.0086 120.7432 156.5123 94.9888 99.658 103.4509 160.5661 106.7049 101.6831 109.5527 126.9409 119.1929 90.7552 103.8566 99.4901 106.7846 104.5092 99.4362 107.1908 155.8881 87.8846 98.1889 163.9181 101.3257 95.453 96.5724 164.1174 105.0668 106.1207 98.3726 104.5755 108.5822 103.2345 156.0424 160.7363 103.2153 118.6789 91.4894 161.0328 104.8388 102.4028 101.7787 155.935 98.0483 82.342 105.7897 90.718 98.7226 98.7705 101.4787 104.4731 111.4039 97.7398 104.8802 114.2208 105.551 104.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 5 18 18 16 8 24 36 33 30 3 14 5 14 5 18 18 16 8 24 36 33 30 3 14 6 12 20 23 26 31 34 37 38 41 44 46 47 6 12 20 23 26 31 34 37 38 41 44 46 27 8 36 21 24 30 33 39 36 39 42 45 36 27 8 36 21 24 30 33 39 36 39 42 45 3 6 7 3 6 3 2 1 1 1 6 1 6 3 6 7 3 6 3 2 1 1 1 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1971 170.5944 166.8488 172.459 169.7717 168.8932 165.6182 165.5848 177.302 166.3883 172.0157 181.5169 184.4392 180.6011 178.7444 171.5701 168.7714 173.2114 187.8701 185.7782 188.0986 169.5374 177.4176 172.99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 22 22 22 47 47 47 1 12 47 1 1 1 12 12 12 22 22 22 9 9 12 12 29 29 15 15 19 19 46 46 21 21 16 16 16 12 29 31 9 12 31 8 8 9 13 10 10 6 15 46 6 6 15 15 19 19 7 7 17 17 20 23 19 19 19 20 20 20 19 19 19 23 23 23 7 23 28 7 22 23 25 25 26 26 6 29 6 28 31 41 31 31 32 32 30 30 34 34 34 35 35 35 20 20 38 38 47 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 32 32 33 33 33 33 33 33 36 36 36 36 36 3 3 3 5 5 5 5 5 5 5 5 5 42 42 8 8 8 8 8 8 8 8 8 22 22 22 36 36 36 36 36 36 36 36 36 30 30 30 30 30 30 27 27 27 27 27 27 16 16 21 21 21 9 9 9 29 29 29 10 10 11 11 42 42 19 19 19 45 45 45 45 45 45 24 24 24 24 19 19 21 21 21 21 21 21 36 36 36 36 36 36 22 22 22 28 28 28 33 33 33 33 28 28 29 29 32 32 39 39 39 39 45 45 36 36 36 36 36 36 39 39 39 39 39 44 44 44 12 22 47 12 22 47 12 22 47 11 43 9 29 31 9 29 31 9 29 31 21 21 21 20 37 38 20 37 38 20 37 38 32 41 32 41 32 41 28 29 28 29 28 29 17 26 22 23 28 10 10 10 27 27 27 11 13 42 42 43 44 18 18 18 32 48 32 48 32 48 25 34 25 34 14 14 7 22 28 7 22 28 37 38 47 37 38 47 5 5 5 27 27 27 35 38 35 38 21 21 8 8 45 45 37 40 37 40 46 48 20 37 47 20 37 47 40 41 40 41 40 -51.6099 -170.0663 68.4946 43.6641 -59.169 177.8535 -76.1315 -178.9646 58.0579 164.8977 62.0646 -60.9129 24.3981 -87.88 -16.5473 -144.3588 94.5344 105.5474 -22.2641 -143.3709 -151.137 81.0515 -40.0554 -128.9644 108.892 -2.0087 139.6605 -63.4657 42.5337 -82.859 74.0148 -179.9857 8.0257 164.8995 -89.101 -174.8651 88.8977 83.1572 -13.08 -15.1095 -111.3467 125.1408 -126.2974 -9.0591 99.5027 -102.4597 6.1021 61.3588 -48.6883 -55.9776 45.1637 -158.4023 25.7886 136.1452 -69.0697 -124.7553 -12.688 82.8946 56.7636 -47.815 -47.6176 53.5706 66.9633 -42.4046 -48.1144 -169.6302 62.0375 -11.7897 99.4322 113.8114 -134.9666 -113.2221 -2.0001 4.8944 111.7144 -101.4228 5.3972 -55.2757 55.364 166.9203 -104.8158 -9.2285 -86.0443 2.2196 97.8068 29.3151 -165.7815 96.4189 -75.3152 89.5882 -8.2114 98.8107 0.8806 -96.9579 148.5416 47.1647 -54.9332 105.6732 2.445 -1.3532 -104.5815 50.7067 -62.8338 -66.5388 44.0591 -61.047 58.9019 62.9159 -37.6614 -41.1877 -141.765 76.8686 -37.1027 3.4789 175.95 85.6877 -103.0693 69.4018 -20.8606 98.5019 -6.9634 -52.8554 -158.3207 43.4882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0603851053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.2378144 0.2044914 0.1724242 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= 609 609 609 609 609 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= 9.47D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 2.96242347e-01 1.50324396e+00 -2.17191847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.002135457 -0.000560263 0.002195400 0.001748327 0.009692279 -0.002254647 -0.006077913 -0.003519802 -0.008327068 0.004213760 -0.006271116 0.007673066 -0.003747418 0.001301437 0.002631559 -0.000342633 0.001616360 0.000545748 -0.002571342 0.002854762 -0.000316182 -0.002859830 0.001281650 0.000107267 -0.000245248 0.001310382 -0.000389156 -0.002280906 0.002429361 0.000044938 0.000038381 -0.001098188 -0.002538127 0.003000663 -0.002129035 0.000565153 0.004836917 -0.001747012 0.002385848 0.000601246 -0.003255494 -0.001133542 -0.002877344 0.000962780 0.001808443 0.001475197 -0.001986891 0.003365331 0.001354666 -0.000246042 -0.005671241 0.003763984 -0.000078181 0.003176387 -0.002396437 0.000354237 -0.000212928 -0.000320346 -0.002081722 -0.003865357 0.000277953 0.002908556 0.002589899 0.000737394 -0.001166379 -0.003514107 -0.000726010 -0.001425171 0.000470588 0.000711917 -0.003312475 0.000618128 -0.004382180 0.002001900 0.000748924 0.001512212 0.002197816 0.000493401 -0.001590248 0.000752626 0.000590820 0.003402313 -0.000333176 0.001252290 0.000607709 0.000680722 -0.002351362 0.000986531 -0.001282966 -0.003663659 0.000568077 0.002712477 0.001436671 -0.002194740 0.000018648 0.001360952 -0.001290015 -0.002527556 -0.000160433 0.001023020 -0.000272954 0.000992473 0.003548694 0.002896500 -0.002465735 -0.002723044 0.000798301 0.002110180 -0.000326132 -0.001237468 0.000294240 -0.000669531 -0.001026814 -0.000432094 -0.002145237 -0.002061878 0.000613250 0.004951045 0.001727540 -0.001383277 -0.000251514 0.001481319 -0.001560349 0.000148630 0.003870464 -0.002036065 -0.004421238 -0.001841574 0.000819493 0.004072707 -0.003858731 0.003379796 -0.002089612 0.000973005 -0.003961439 0.000112331 0.001580850 0.003241360 0.001487232 0.000438490 -0.000606621 0.003483470 -0.003521573 0.001331786 0.009692279 0.002589108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39567172681 -1471.39567224351 -0.000000516707 -1471.39567223649 0.000000007023 -1471.39567225592 -0.000000019427 -1471.39567225618 -0.000000000268 -1471.39567225609 0.000000000095 -1471.39567226 6 1.466791530563e+03 -7.778195489823e+03 2.703664026822e+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) PT44432.500S Tue Nov 5 19:30:10 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.026388 -0.400435 -0.476726 -0.418045 -1.037382 0.429666 0.343166 -0.915709 0.458337 -0.656168 0.360626 0.422774 0.287181 -0.802547 0.290821 -0.620923 0.269007 -0.768475 0.410837 0.359699 -0.748012 0.338210 0.379611 -0.688588 0.308435 0.394529 -0.698256 0.359714 0.383280 -0.757694 0.372406 0.392535 -0.658471 0.404992 0.265503 -1.059302 0.454445 0.483457 -0.601432 0.258909 0.340239 -0.597390 0.300379 0.288496 -0.627538 0.378164 0.501359 0.269925 -1.00000 -24.55669 -24.55337 -24.54893 -19.06029 -19.04583 -19.03832 -19.03620 -19.03451 -19.03410 -19.03337 -19.03305 -19.03152 -19.02911 -19.02781 -19.02640 -19.02529 -19.02490 -19.02294 -6.76520 -1.10578 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2.42432 2.43094 2.43439 2.44283 2.46394 2.47292 2.48252 2.50268 2.50869 2.52335 2.52763 2.55198 2.56199 2.59914 2.63971 2.68435 2.69847 2.72463 2.73600 2.74260 2.76656 2.77194 2.78168 2.79619 2.80234 2.81447 2.82054 2.82150 2.83582 2.85214 2.85663 2.86395 2.88375 2.89273 2.89887 2.91696 2.93246 2.94766 2.94877 2.96161 2.98716 3.01992 3.05133 3.14076 3.17648 3.18133 3.18617 3.18693 3.19111 3.19276 3.20026 3.20860 3.20997 3.21250 3.22232 3.22534 3.22898 3.22981 3.23109 3.23685 3.24550 3.24717 3.25146 3.26238 3.26324 3.26670 3.27123 3.27949 3.28249 3.29308 3.29962 3.31719 3.32044 3.35264 3.37812 3.39659 3.41442 3.41863 3.42637 3.43568 3.44352 3.44980 3.45076 3.45654 3.46121 3.47237 3.47761 3.50739 3.65175 3.74577 3.78366 3.79207 3.79803 3.80533 3.80794 3.81737 3.82418 3.83266 3.83974 3.85284 3.86249 3.87838 3.88709 3.89982 3.90637 3.91466 3.93481 3.95289 3.95980 3.98364 3.99010 3.99207 4.00060 4.00559 4.00778 4.01034 4.01187 4.02236 4.02565 4.03713 4.04755 4.06644 4.07409 4.08801 4.09824 4.10603 4.14565 4.18715 4.31523 4.33485 4.48899 4.74334 4.76623 5.09439 5.10992 5.11780 5.12085 5.12264 5.13023 5.13569 5.13837 5.14861 5.16178 5.18136 5.23723 5.25186 5.29454 5.34561 5.46126 5.46366 5.47512 5.47900 5.49517 5.51315 5.51709 5.52642 5.53777 5.54407 5.56159 5.57385 5.57758 5.61279 5.64751 5.72814 5.73426 5.74426 5.74655 5.75316 5.76063 5.76902 5.77524 5.79017 5.80193 5.81016 5.81400 5.83392 5.85905 5.90927 6.47173 6.50063 6.52055 6.53176 6.54387 6.57394 6.62255 6.75647 6.78481 14.68273 49.98748 49.99952 50.00222 50.00812 50.01907 50.02126 50.02588 50.02888 50.03279 50.04342 50.04723 50.05407 50.06414 50.08072 50.10077 66.95066 66.96531 66.97339 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 1.012527 -0.397821 -0.471135 -0.410161 -0.996682 0.414439 0.331844 -0.855570 0.427527 -0.643985 0.348053 0.395995 0.290626 -0.787231 0.296285 -0.627749 0.277493 -0.771538 0.411125 0.349676 -0.714102 0.320699 0.362500 -0.680298 0.326700 0.373241 -0.688986 0.352757 0.373417 -0.714866 0.352620 0.378865 -0.644818 0.380372 0.268803 -1.047216 0.450285 0.478592 -0.574024 0.261327 0.295732 -0.609280 0.307683 0.280598 -0.648065 0.375376 0.494263 0.294109 -1.00000 3.98304690e-01 1.55013521e+00 -1.64473723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0124 3.9401 -0.4181 4.0895 -183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916 -20.0689 18.9680 1.1008 12.5875 -2.6308 -3.8916 -16.3417 54.7395 -10.0132 18.7160 60.4216 1.6362 12.7252 -13.5463 -9.1375 6.3734 -5083.5094 -2750.7212 -2381.4691 122.8791 -95.7857 209.6250 -103.2213 -7.8320 44.1360 -1243.4901 -1221.6360 -1015.7115 -44.9987 7.5686 65.3725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3956723 7.073E-9 2.885E-5 7.9534113,-3.1404656,-4.8129457,0.3036697,-13.3448408,9.1948459 C01 [X(B1F3H29O15)] -1.3531992 0.2847685 0.822421 -0.000131930 -0.000000889 0.000089220 0.000024203 0.000027049 0.000008018 -0.000009866 -0.000029836 -0.000045831 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7717,.0761,-.9107;2.3644,1.3245,-1.1562;1.5208,-.5739,-2.1766;2.682,-.7577,-.1853;.5442,.2698,-.1759;-2.9072,1.4321,2.0682;2.2365,.6437,2.6929;-1.1942,2.2457,-.8902;-.65,2.8295,-1.4638;.7078,3.2612,-2.609;.4629,2.5985,-3.2848;-.5582,1.538,-.6363;1.45,2.846,-2.1449;-3.4062,.5851,2.2752;-4.1887,.8397,2.772;2.9489,-.0221,2.6735;3.0733,-.2014,1.7293;-1.1303,-.9845,2.8161;-2.0039,-.5543,2.8599;-1.1159,-1.42,1.9435;.4523,1.3118,2.3744;.5762,1.0862,1.427;-.0473,.5331,2.6938;1.4535,-2.2306,3.5364;.5585,-1.8614,3.5822;2.0387,-1.4609,3.3721;-1.9366,2.6992,1.7298;-1.0653,2.4461,2.0945;-1.7771,2.7212,.7611;-2.4926,.2625,-2.3611;-2.1269,1.0459,-1.8983;-3.0437,-.1656,-1.675;1.563,-3.2463,.9659;1.5894,-3.0126,1.9215;2.1272,-2.5883,.534;-.7936,-2.1623,.2581;-.9132,-2.2741,-.7181;-.0107,-2.7207,.4998;-.9099,-2.0551,-2.4284;.0062,-1.7615,-2.5379;-1.4423,-1.2369,-2.5214;-.032,.9616,-4.0644;-.9227,.6966,-3.7939;.5634,.3894,-3.5558;-3.5516,-1.024,-.0729;-3.6075,-.4304,.6985;.071,-.5718,-.0067;-2.8243,-1.626,.1409; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OBF3OH CONF2 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:1.7717,.0761,-.9107;2.3644,1.3245,-1.1562;1.5208,-.5739,-2.1766;2.682,-.7577,-.1853;.5442,.2698,-.1759;-2.9072,1.4321,2.0682;2.2365,.6437,2.6929;-1.1942,2.2457,-.8902;-.65,2.8295,-1.4638;.7078,3.2612,-2.609;.4629,2.5985,-3.2848;-.5582,1.538,-.6363;1.45,2.846,-2.1449;-3.4062,.5851,2.2752;-4.1887,.8397,2.772;2.9489,-.0221,2.6735;3.0733,-.2014,1.7293;-1.1303,-.9845,2.8161;-2.0039,-.5543,2.8599;-1.1159,-1.42,1.9435;.4523,1.3118,2.3744;.5762,1.0862,1.427;-.0473,.5331,2.6938;1.4535,-2.2306,3.5364;.5585,-1.8614,3.5822;2.0387,-1.4609,3.3721;-1.9366,2.6992,1.7298;-1.0653,2.4461,2.0945;-1.7771,2.7212,.7611;-2.4926,.2625,-2.3611;-2.1269,1.0459,-1.8983;-3.0437,-.1656,-1.675;1.563,-3.2463,.9659;1.5894,-3.0126,1.9215;2.1272,-2.5883,.534;-.7936,-2.1623,.2581;-.9132,-2.2741,-.7181;-.0107,-2.7207,.4998;-.9099,-2.0551,-2.4284;.0062,-1.7615,-2.5379;-1.4423,-1.2369,-2.5214;-.032,.9616,-4.0644;-.9227,.6966,-3.7939;.5634,.3894,-3.5558;-3.5516,-1.024,-.0729;-3.6075,-.4304,.6985;.071,-.5718,-.0067;-2.8243,-1.626,.1409; Optimization 14H2OBF3OH CONF2 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/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 5 5 5 6 6 7 7 8 8 8 8 9 10 10 11 14 14 14 16 16 18 18 18 20 21 21 21 24 24 24 27 27 30 30 30 32 33 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 44 12 22 47 14 27 16 21 9 12 29 31 10 11 13 42 15 19 46 17 26 19 20 23 36 22 23 28 25 26 34 28 29 31 32 41 45 34 35 38 37 38 47 39 40 41 43 44 46 48 1.4036 1.4449 1.4319 1.4437 1.9356 1.7422 1.7991 0.9802 1.0046 1.6316 0.9753 1.9316 0.9829 0.9848 1.8146 1.8236 1.828 0.9777 0.9688 1.8794 0.9612 1.899 1.8863 0.9691 1.8403 0.9748 0.9753 1.8684 1.8696 0.9818 0.9787 1.9153 0.9692 0.9808 1.7994 0.9779 0.982 0.9806 0.9787 1.8376 1.8872 0.9841 0.9684 1.7233 0.9899 0.9916 1.8296 1.7242 0.9682 0.9807 0.9679 0.9699 0.9749 0.9681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 1 1 12 12 22 16 9 9 9 12 12 29 8 9 9 11 10 6 6 6 15 15 19 7 7 17 19 19 20 14 7 7 7 22 22 23 5 25 25 26 6 6 28 21 8 31 31 32 30 34 34 35 20 20 20 37 37 38 37 37 40 11 11 43 32 32 46 1 1 1 1 1 1 3 5 5 5 5 5 5 7 8 8 8 8 8 8 9 10 10 10 11 14 14 14 14 14 14 16 16 16 18 18 18 19 21 21 21 21 21 21 22 24 24 24 27 27 27 28 29 30 30 30 32 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 44 12 22 47 22 47 47 21 12 29 31 29 31 31 10 11 13 13 42 15 19 46 19 46 46 17 26 26 20 23 23 18 22 23 28 23 28 28 21 26 34 34 28 29 29 27 27 32 41 41 45 35 38 38 37 38 47 38 47 47 40 41 41 43 44 44 46 48 48 108.6742 109.7611 109.1931 106.996 111.014 111.1504 119.0949 120.0753 119.9481 112.528 85.2027 111.4173 104.145 155.1677 102.6928 123.5906 110.5709 99.2724 90.0086 120.7432 156.5123 94.9888 99.658 103.4509 160.5661 106.7049 101.6831 109.5527 126.9409 119.1929 90.7552 103.8566 99.4901 106.7846 104.5092 99.4362 107.1908 155.8881 87.8846 98.1889 163.9181 101.3257 95.453 96.5724 164.1174 105.0668 106.1207 98.3726 104.5755 108.5822 103.2345 156.0424 160.7363 103.2153 118.6789 91.4894 161.0328 104.8388 102.4028 101.7787 155.935 98.0483 82.342 105.7897 90.718 98.7226 98.7705 101.4787 104.4731 111.4039 97.7398 104.8802 114.2208 105.551 104.2979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 14 5 18 18 16 8 24 36 33 30 3 14 5 14 5 18 18 16 8 24 36 33 30 3 14 5 6 12 20 23 26 31 34 37 38 41 44 46 47 6 12 20 23 26 31 34 37 38 41 44 46 47 27 8 36 21 24 30 33 39 36 39 42 45 36 27 8 36 21 24 30 33 39 36 39 42 45 36 3 6 7 3 6 3 2 1 1 1 6 1 6 3 6 7 3 6 3 2 1 1 1 6 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1971 170.5944 166.8488 172.459 169.7717 168.8932 165.6182 165.5848 177.302 166.3883 172.0157 181.5169 184.4392 180.6011 178.7444 171.5701 168.7714 173.2114 187.8701 185.7782 188.0986 169.5374 177.4176 172.99 179.0136 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 22 22 22 47 47 47 1 12 47 1 1 1 12 12 12 22 22 22 9 9 12 12 29 29 15 15 19 19 46 46 21 21 16 16 16 12 29 31 9 12 31 8 8 9 13 10 10 6 15 46 6 6 15 15 19 19 7 7 17 17 20 23 19 19 19 20 20 20 19 19 19 23 23 23 7 23 28 7 22 23 25 25 26 26 6 29 6 28 31 41 31 31 32 32 30 30 34 34 34 35 35 35 20 20 38 38 47 47 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 14 14 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 32 32 33 33 33 33 33 33 36 36 36 36 36 36 3 3 3 5 5 5 5 5 5 5 5 5 42 42 8 8 8 8 8 8 8 8 8 22 22 22 36 36 36 36 36 36 36 36 36 30 30 30 30 30 30 27 27 27 27 27 27 16 16 21 21 21 9 9 9 29 29 29 10 10 11 11 42 42 19 19 19 45 45 45 45 45 45 24 24 24 24 19 19 21 21 21 21 21 21 36 36 36 36 36 36 22 22 22 28 28 28 33 33 33 33 28 28 29 29 32 32 39 39 39 39 45 45 36 36 36 36 36 36 39 39 39 39 39 39 44 44 44 12 22 47 12 22 47 12 22 47 11 43 9 29 31 9 29 31 9 29 31 21 21 21 20 37 38 20 37 38 20 37 38 32 41 32 41 32 41 28 29 28 29 28 29 17 26 22 23 28 10 10 10 27 27 27 11 13 42 42 43 44 18 18 18 32 48 32 48 32 48 25 34 25 34 14 14 7 22 28 7 22 28 37 38 47 37 38 47 5 5 5 27 27 27 35 38 35 38 21 21 8 8 45 45 37 40 37 40 46 48 20 37 47 20 37 47 40 41 40 41 40 41 -51.6099 -170.0663 68.4946 43.6641 -59.169 177.8535 -76.1315 -178.9646 58.0579 164.8977 62.0646 -60.9129 24.3981 -87.88 -16.5473 -144.3588 94.5344 105.5474 -22.2641 -143.3709 -151.137 81.0515 -40.0554 -128.9644 108.892 -2.0087 139.6605 -63.4657 42.5337 -82.859 74.0148 -179.9857 8.0257 164.8995 -89.101 -174.8651 88.8977 83.1572 -13.08 -15.1095 -111.3467 125.1408 -126.2974 -9.0591 99.5027 -102.4597 6.1021 61.3588 -48.6883 -55.9776 45.1637 -158.4023 25.7886 136.1452 -69.0697 -124.7553 -12.688 82.8946 56.7636 -47.815 -47.6176 53.5706 66.9633 -42.4046 -48.1144 -169.6302 62.0375 -11.7897 99.4322 113.8114 -134.9666 -113.2221 -2.0001 4.8944 111.7144 -101.4228 5.3972 -55.2757 55.364 166.9203 -104.8158 -9.2285 -86.0443 2.2196 97.8068 29.3151 -165.7815 96.4189 -75.3152 89.5882 -8.2114 98.8107 0.8806 -96.9579 148.5416 47.1647 -54.9332 105.6732 2.445 -1.3532 -104.5815 50.7067 -62.8338 -66.5388 44.0591 -61.047 58.9019 62.9159 -37.6614 -41.1877 -141.765 76.8686 -37.1027 3.4789 175.95 85.6877 -103.0693 69.4018 -20.8606 98.5019 -6.9634 -52.8554 -158.3207 43.4882 -61.9772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00057 0.00068 0.00077 0.00080 0.00093 0.00105 0.00114 0.00138 0.00151 0.00205 0.00264 0.00291 0.00333 0.00360 0.00394 0.00407 0.00428 0.00460 0.00475 0.00499 0.00528 0.00602 0.00613 0.00620 0.00632 0.00678 0.00697 0.00724 0.00741 0.00767 0.00824 0.00876 0.00894 0.00911 0.00945 0.00991 0.01013 0.01038 0.01103 0.01166 0.01194 0.01242 0.01257 0.01297 0.01314 0.01350 0.01429 0.01451 0.01462 0.01505 0.01556 0.01602 0.01651 0.01749 0.01766 0.01786 0.01831 0.01883 0.01934 0.01970 0.02065 0.02124 0.02203 0.02236 0.02298 0.02441 0.02472 0.02498 0.02605 0.02632 0.02648 0.02755 0.02933 0.02989 0.03155 0.03206 0.03318 0.03476 0.03706 0.04019 0.04080 0.04452 0.04554 0.04888 0.04986 0.05240 0.05342 0.05687 0.05792 0.05898 0.06434 0.06605 0.06904 0.07330 0.07953 0.08515 0.09718 0.10137 0.10310 0.11463 0.12796 0.14920 0.17246 0.19905 0.24552 0.26514 0.31262 0.33802 0.34068 0.36882 0.38167 0.40915 0.42539 0.43236 0.43425 0.43829 0.44428 0.44771 0.45247 0.45653 0.45851 0.46647 0.47325 0.47667 0.47879 0.48205 0.48902 0.49015 0.50354 0.50474 0.50709 0.51009 0.51074 0.51117 0.51231 0.51459 0.54242 Angle between quadratic step and forces= 78.60 degrees. 1 2 3 0.00125153 0.00000532 0.00000000 0.00000793 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.65239 2.73055 2.70583 2.72826 3.65777 3.29234 3.39976 1.85229 1.89850 3.08321 1.84301 3.65019 1.85741 1.86102 3.42908 3.44617 3.45437 1.84758 1.83069 3.55152 1.81644 3.58862 3.56456 1.83130 3.47761 1.84201 1.84304 3.53075 3.53304 1.85535 1.84957 3.61930 1.83152 1.85337 3.40041 1.84791 1.85565 1.85305 1.84940 3.47261 3.56633 1.85975 1.83002 3.25662 1.87063 1.87376 3.45749 3.25832 1.82963 1.85319 1.82913 1.83277 1.84221 1.82936 1.89672 1.91569 1.90578 1.86743 1.93756 1.93994 2.07860 2.09571 2.09349 1.96398 1.48707 1.94460 1.81767 2.70819 1.79233 2.15706 1.92983 1.73263 1.57095 2.10737 2.73166 1.65787 1.73936 1.80556 2.80241 1.86235 1.77471 1.91206 2.21554 2.08031 1.58398 1.81264 1.73643 1.86374 1.82403 1.73549 1.87083 2.72076 1.53388 1.71372 2.86091 1.76847 1.66597 1.68551 2.86439 1.83376 1.85216 1.71693 1.82519 1.89512 1.80178 2.72345 2.80538 1.80145 2.07134 1.59679 2.81055 1.82978 1.78727 1.77637 2.72158 1.71127 1.43714 1.84638 1.58333 1.72303 1.72387 1.77114 1.82340 1.94436 1.70588 1.83050 1.99353 1.84221 1.82034 3.04949 3.12758 2.97743 2.91206 3.00998 2.96308 2.94774 2.89058 2.89000 3.09450 2.90402 3.00224 3.16807 3.21907 3.15208 3.11968 2.99446 2.94562 3.02311 3.27895 3.24244 3.28294 2.95899 3.09652 3.01925 3.12438 -0.90076 -2.96822 1.19546 0.76208 -1.03269 3.10413 -1.32875 -3.12352 1.01330 2.87801 1.08323 -1.06313 0.42583 -1.53380 -0.28880 -2.51954 1.64994 1.84215 -0.38858 -2.50229 -2.63784 1.41462 -0.69910 -2.25085 1.90052 -0.03506 2.43754 -1.10769 0.74235 -1.44616 1.29180 -3.14134 0.14007 2.87804 -1.55511 -3.05197 1.55156 1.45137 -0.22829 -0.26371 -1.94337 2.18412 -2.20431 -0.15811 1.73665 -1.78826 0.10650 1.07091 -0.84977 -0.97699 0.78826 -2.76464 0.45010 2.37618 -1.20549 -2.17739 -0.22145 1.44678 0.99071 -0.83453 -0.83108 0.93498 1.16873 -0.74010 -0.83975 -2.96061 1.08276 -0.20577 1.73542 1.98638 -2.35561 -1.97610 -0.03491 0.08542 1.94978 -1.77016 0.09420 -0.96474 0.96628 2.91331 -1.82938 -0.16107 -1.50176 0.03874 1.70705 0.51165 -2.89343 1.68283 -1.31450 1.56361 -0.14332 1.72457 0.01537 -1.69224 2.59254 0.82318 -0.95877 1.84435 0.04267 -0.02362 -1.82529 0.88500 -1.09666 -1.16132 0.76898 -1.06547 1.02803 1.09809 -0.65732 -0.71886 -2.47427 1.34161 -0.64756 0.06072 3.07091 1.49553 -1.79890 1.21129 -0.36409 1.71918 -0.12153 -0.92250 -2.76322 0.75901 -1.08171 0.00003 0.00005 -0.00000 -0.00013 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00001 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2.930306 1.829627 2.091128 2.209288 3.004517 2.797588 3.009334 4.339009 4.115700 3.709769 3.651291 3.748137 0.000000 5.012580 6.108213 5.035604 5.583846 3.878217 3.615679 6.105336 4.325464 5.210934 6.627340 6.355141 3.968621 6.594898 3.127716 3.855378 6.505015 6.271632 3.230716 3.035513 2.492081 4.935085 4.535691 4.346314 5.494940 4.831262 5.840902 4.692480 4.846840 4.514310 3.152240 3.432732 2.340580 4.749094 4.957226 5.059382 2.103552 2.193237 3.040322 3.232690 3.899437 3.024722 5.672509 4.949009 5.404049 0.968057 1.534146 3.084725 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:-.5656,-1.9491,-.2554;-1.1923,-2.3332,-1.4511;-1.4827,-2.1692,.8392;.5761,-2.7802,-.0185;-.1882,-.5583,-.3429;.7831,3.5178,-1.2035;2.5227,-1.3337,-2.155;-1.92,1.279,-1.3732;-2.5811,.7265,-1.8463;-3.5586,-.7746,-2.2106;-3.9392,-.8481,-1.313;-1.2992,.6077,-1.0073;-2.8495,-1.4346,-2.2094;1.2285,3.8807,-.3793;1.4415,4.7999,-.5623;2.8935,-2.1407,-1.7521;2.1378,-2.5406,-1.2959;2.7298,1.568,.1983;2.4493,2.4885,.0425;2.1238,1.2415,.8892;1.6681,.3985,-2.1421;.9281,-.0106,-1.6431;2.1868,.8045,-1.4182;4.3131,-.9262,.3379;4.0554,.0032,.2419;3.9517,-1.3742,-.4562;.1283,2.7557,-2.4889;.7041,1.9787,-2.6339;-.725,2.355,-2.2139;-2.6572,1.7383,1.2778;-2.4969,1.6651,.3131;-1.9591,2.3568,1.5742;2.4309,-1.8999,2.1157;3.2001,-1.6292,1.5646;1.8706,-2.4198,1.5211;.9625,.3516,2.0532;.11,.187,2.5286;1.5364,-.433,2.2489;-1.5158,-.2226,2.9309;-1.5801,-1.0609,2.4508;-2.0194,.4142,2.3808;-4.0606,-.9003,.5617;-3.8589,-.0382,.9529;-3.2724,-1.4401,.7287;-.2562,3.0919,1.9223;.1879,3.4616,1.1371;.2254,-.2287,.4824;.301,2.3443,2.1823; 0.2378144 0.2044914 0.1724242 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= 9.47D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39567225619 -1471.39567226 1 1.466791521974e+03 -7.778195454745e+03 2.703664000333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.30% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 7.47D+01 1.20D+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= 5.55D+00 2.74D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 5.19D-02 1.95D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.77D-04 1.13D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.79D-07 3.18D-05. 97 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.15D-10 1.50D-06. 8 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.67D-13 3.30D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 2.98D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 828 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.467 0.585 150.847 0.312 0.216 144.024 178.950 0.716 182.114 0.742 0.172 177.025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31740.600S Tue Nov 5 20:36:31 2024 -24.55669 -24.55337 -24.54893 -19.06029 -19.04583 -19.03832 -19.03620 -19.03451 -19.03409 -19.03337 -19.03305 -19.03152 -19.02911 -19.02781 -19.02640 -19.02529 -19.02490 -19.02294 -6.76520 -1.10578 -1.06388 -1.06281 -0.95281 -0.94150 -0.93588 -0.93430 -0.93006 -0.92535 -0.92418 -0.92320 -0.92045 -0.91777 -0.91278 -0.91110 -0.90731 -0.90263 -0.90081 -0.48745 -0.47518 -0.46571 -0.45792 -0.45477 -0.44946 -0.44784 -0.44384 -0.44093 -0.43797 -0.43670 -0.43588 -0.43396 -0.43170 -0.42642 -0.42526 -0.40922 -0.40256 -0.36998 -0.35388 -0.34519 -0.33859 -0.33299 -0.33045 -0.32542 -0.32244 -0.31790 -0.31738 -0.31206 -0.30939 -0.30592 -0.30125 -0.29856 -0.29572 -0.28745 -0.28362 -0.28148 -0.27800 -0.26875 -0.25863 -0.24720 -0.24205 -0.23989 -0.23800 -0.23336 -0.23234 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1.68120 1.69262 1.70405 1.70429 1.71916 1.73532 1.74663 1.74824 1.75244 1.75301 1.77040 1.78591 1.79261 1.79669 1.80508 1.82167 1.83207 1.83543 1.84413 1.85150 1.86025 1.86344 1.86826 1.87074 1.88526 1.88891 1.89994 1.91074 1.91976 1.93114 1.96079 1.97147 2.00504 2.11292 2.13459 2.20188 2.20615 2.22745 2.23838 2.25766 2.26114 2.26571 2.27958 2.30465 2.30954 2.32366 2.33377 2.34211 2.36116 2.36770 2.37416 2.39443 2.40310 2.40874 2.42432 2.43094 2.43439 2.44283 2.46394 2.47292 2.48252 2.50268 2.50869 2.52335 2.52763 2.55198 2.56199 2.59914 2.63971 2.68435 2.69847 2.72463 2.73600 2.74260 2.76656 2.77194 2.78168 2.79619 2.80234 2.81447 2.82054 2.82150 2.83582 2.85214 2.85663 2.86395 2.88375 2.89273 2.89887 2.91696 2.93246 2.94766 2.94877 2.96161 2.98716 3.01992 3.05133 3.14076 3.17648 3.18133 3.18617 3.18693 3.19111 3.19276 3.20026 3.20860 3.20997 3.21250 3.22232 3.22534 3.22898 3.22981 3.23109 3.23685 3.24550 3.24717 3.25146 3.26238 3.26324 3.26670 3.27123 3.27949 3.28249 3.29308 3.29962 3.31719 3.32044 3.35264 3.37812 3.39659 3.41442 3.41863 3.42637 3.43568 3.44352 3.44980 3.45076 3.45654 3.46121 3.47237 3.47761 3.50739 3.65175 3.74577 3.78366 3.79207 3.79803 3.80533 3.80794 3.81737 3.82418 3.83266 3.83974 3.85284 3.86249 3.87838 3.88709 3.89982 3.90637 3.91466 3.93481 3.95289 3.95980 3.98364 3.99010 3.99207 4.00060 4.00559 4.00778 4.01034 4.01187 4.02236 4.02565 4.03713 4.04755 4.06644 4.07409 4.08801 4.09824 4.10603 4.14565 4.18715 4.31523 4.33485 4.48899 4.74334 4.76623 5.09439 5.10992 5.11780 5.12085 5.12264 5.13023 5.13569 5.13837 5.14861 5.16178 5.18136 5.23723 5.25186 5.29454 5.34561 5.46126 5.46366 5.47512 5.47900 5.49517 5.51315 5.51709 5.52642 5.53777 5.54407 5.56159 5.57385 5.57758 5.61279 5.64751 5.72814 5.73426 5.74426 5.74655 5.75316 5.76063 5.76902 5.77524 5.79017 5.80193 5.81016 5.81400 5.83392 5.85905 5.90927 6.47173 6.50063 6.52055 6.53176 6.54387 6.57394 6.62255 6.75647 6.78481 14.68273 49.98748 49.99952 50.00222 50.00812 50.01907 50.02126 50.02588 50.02888 50.03279 50.04342 50.04723 50.05407 50.06414 50.08072 50.10077 66.95066 66.96531 66.97339 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 1.012527 -0.397821 -0.471135 -0.410161 -0.996682 0.414439 0.331844 -0.855569 0.427527 -0.643985 0.348053 0.395995 0.290626 -0.787231 0.296284 -0.627749 0.277493 -0.771538 0.411125 0.349676 -0.714102 0.320699 0.362500 -0.680298 0.326700 0.373241 -0.688986 0.352757 0.373417 -0.714866 0.352620 0.378865 -0.644818 0.380372 0.268803 -1.047216 0.450285 0.478592 -0.574024 0.261327 0.295732 -0.609280 0.307683 0.280598 -0.648065 0.375377 0.494263 0.294109 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.012527 -0.397821 -0.471135 -0.410161 -0.502419 -0.032047 -0.005307 -0.076508 -0.018412 -0.010737 -0.030903 0.019642 0.037188 0.016619 0.004357 -0.118339 -0.016965 -0.020999 0.021420 -1.00000 3.98304735e-01 1.55013528e+00 -1.64473819e-01 1.54466909e+02 5.84535685e-01 1.50847288e+02 3.12410101e-01 2.15920837e-01 1.44024212e+02 -0.0012 -0.0007 -0.0006 1.2460 2.0749 5.0427 46.8704 54.6629 57.8832 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 46.8674 54.6619 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF2/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 CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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3.127716 3.855378 6.505015 6.271632 3.230716 3.035513 2.492081 4.935085 4.535691 4.346314 5.494940 4.831262 5.840902 4.692480 4.846840 4.514310 3.152240 3.432732 2.340580 4.749094 4.957226 5.059382 2.103552 2.193237 3.040322 3.232690 3.899437 3.024722 5.672509 4.949009 5.404049 0.968057 1.534146 3.084725 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:-.5656,-1.9491,-.2554;-1.1923,-2.3332,-1.4511;-1.4827,-2.1692,.8392;.5761,-2.7802,-.0185;-.1882,-.5583,-.3429;.7831,3.5178,-1.2035;2.5227,-1.3337,-2.155;-1.92,1.279,-1.3732;-2.5811,.7265,-1.8463;-3.5586,-.7746,-2.2106;-3.9392,-.8481,-1.313;-1.2992,.6077,-1.0073;-2.8495,-1.4346,-2.2094;1.2285,3.8807,-.3793;1.4415,4.7999,-.5623;2.8935,-2.1407,-1.7521;2.1378,-2.5406,-1.2959;2.7298,1.568,.1983;2.4493,2.4885,.0425;2.1238,1.2415,.8892;1.6681,.3985,-2.1421;.9281,-.0106,-1.6431;2.1868,.8045,-1.4182;4.3131,-.9262,.3379;4.0554,.0032,.2419;3.9517,-1.3742,-.4562;.1283,2.7557,-2.4889;.7041,1.9787,-2.6339;-.725,2.355,-2.2139;-2.6572,1.7383,1.2778;-2.4969,1.6651,.3131;-1.9591,2.3568,1.5742;2.4309,-1.8999,2.1157;3.2001,-1.6292,1.5646;1.8706,-2.4198,1.5211;.9625,.3516,2.0532;.11,.187,2.5286;1.5364,-.433,2.2489;-1.5158,-.2226,2.9309;-1.5801,-1.0609,2.4508;-2.0194,.4142,2.3808;-4.0606,-.9003,.5617;-3.8589,-.0382,.9529;-3.2724,-1.4401,.7287;-.2562,3.0919,1.9223;.1879,3.4616,1.1371;.2254,-.2287,.4824;.301,2.3443,2.1823; 0.2378144 0.2044914 0.1724242 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= 9.47D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39567225601 -1471.39567226 1 1.466791535216e+03 -7.778195463124e+03 2.703663995470e+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. 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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 1.012527 -0.397821 -0.471135 -0.410162 -0.996682 0.414439 0.331844 -0.855570 0.427527 -0.643985 0.348053 0.395995 0.290626 -0.787231 0.296285 -0.627749 0.277493 -0.771538 0.411125 0.349676 -0.714102 0.320699 0.362500 -0.680298 0.326700 0.373241 -0.688986 0.352757 0.373417 -0.714866 0.352620 0.378865 -0.644818 0.380372 0.268803 -1.047216 0.450285 0.478592 -0.574024 0.261327 0.295732 -0.609280 0.307683 0.280598 -0.648065 0.375376 0.494263 0.294109 -1.00000 1.0124 3.9401 -0.4181 4.0895 -183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916 -20.0689 18.9680 1.1008 12.5875 -2.6308 -3.8916 -16.3417 54.7395 -10.0132 18.7160 60.4216 1.6362 12.7252 -13.5463 -9.1375 6.3734 -5083.5093 -2750.7210 -2381.4691 122.8791 -95.7857 209.6251 -103.2214 -7.8320 44.1360 -1243.4900 -1221.6359 -1015.7114 -44.9987 7.5685 65.3724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3956723 RMSD=2.302e-09 Dipole=-1.3531994,0.2847688,0.8224205 Quadrupole=7.9534115,-3.1404639,-4.8129476,0.3036708,-13.3448403,9.1948468 PG=C01 [X(B1F3H29O15)] 0 1.771701305 0.0761039861 -0.9107293751 0 2.3644253164 1.3244850028 -1.1562189694 0 1.5207820238 -0.5738597397 -2.1766075675 0 2.6820072048 -0.7577435677 -0.1852865025 0 0.5441500371 0.2698005558 -0.175909867 0 -2.9071762202 1.4320916558 2.0682290073 0 2.2364660176 0.6436836511 2.6929157077 0 -1.1942381878 2.2456586638 -0.8901990071 0 -0.6500358887 2.8295309318 -1.4638085158 0 0.7078328383 3.2611761989 -2.6089545379 0 0.4629331757 2.5985312245 -3.2848395992 0 -0.5581618418 1.5380080707 -0.6362586582 0 1.4499758676 2.8460262887 -2.1448729532 0 -3.4061604622 0.5850590774 2.2752462027 0 -4.1886589691 0.8397317122 2.772019358 0 2.9488622868 -0.0221105945 2.6734512978 0 3.073271752 -0.2013601915 1.7292518595 0 -1.1302812084 -0.9844725031 2.816052996 0 -2.0038570056 -0.5542549233 2.8598584533 0 -1.1158600964 -1.4199671312 1.9435043877 0 0.4523012591 1.3118116612 2.3744255148 0 0.5761643316 1.086153794 1.4269652836 0 -0.0472501726 0.5330829355 2.693770179 0 1.4534893965 -2.2305886341 3.5364231449 0 0.558522439 -1.8614174971 3.5821768295 0 2.0386803086 -1.4608842781 3.3720930736 0 -1.9366458956 2.6991892504 1.7297914619 0 -1.0653380403 2.4460885416 2.0944711595 0 -1.7771240642 2.7211998058 0.7611179479 0 -2.492572627 0.2625306748 -2.3611300076 0 -2.1269364987 1.0459115854 -1.8983240183 0 -3.0436742368 -0.165636663 -1.6750307543 0 1.5629659105 -3.2462761035 0.9658955247 0 1.5894323332 -3.0125829956 1.92151626 0 2.1271642466 -2.5883113287 0.5339570286 0 -0.7936331631 -2.162327186 0.2581271148 0 -0.9132027347 -2.2741468383 -0.7181341054 0 -0.0106664909 -2.7206750243 0.4997590446 0 -0.9099123807 -2.0551425361 -2.4283940804 0 0.0061689505 -1.7615167641 -2.5378660364 0 -1.4423380815 -1.2368661774 -2.5213854896 0 -0.0319721328 0.9616393633 -4.0644141265 0 -0.9227276781 0.6965563381 -3.7939020555 0 0.5634186581 0.3894237675 -3.5557809784 0 -3.5516115444 -1.0239578277 -0.0728821591 0 -3.6075273804 -0.4304449678 0.6984524574 0 0.0709670253 -0.5717706752 -0.0066989916 0 -2.8242739324 -1.6259617213 0.1409070341 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:1.7717,.0761,-.9107;2.3644,1.3245,-1.1562;1.5208,-.5739,-2.1766;2.682,-.7577,-.1853;.5442,.2698,-.1759;-2.9072,1.4321,2.0682;2.2365,.6437,2.6929;-1.1942,2.2457,-.8902;-.65,2.8295,-1.4638;.7078,3.2612,-2.609;.4629,2.5985,-3.2848;-.5582,1.538,-.6363;1.45,2.846,-2.1449;-3.4062,.5851,2.2752;-4.1887,.8397,2.772;2.9489,-.0221,2.6735;3.0733,-.2014,1.7293;-1.1303,-.9845,2.8161;-2.0039,-.5543,2.8599;-1.1159,-1.42,1.9435;.4523,1.3118,2.3744;.5762,1.0862,1.427;-.0473,.5331,2.6938;1.4535,-2.2306,3.5364;.5585,-1.8614,3.5822;2.0387,-1.4609,3.3721;-1.9366,2.6992,1.7298;-1.0653,2.4461,2.0945;-1.7771,2.7212,.7611;-2.4926,.2625,-2.3611;-2.1269,1.0459,-1.8983;-3.0437,-.1656,-1.675;1.563,-3.2463,.9659;1.5894,-3.0126,1.9215;2.1272,-2.5883,.534;-.7936,-2.1623,.2581;-.9132,-2.2741,-.7181;-.0107,-2.7207,.4998;-.9099,-2.0551,-2.4284;.0062,-1.7615,-2.5379;-1.4423,-1.2369,-2.5214;-.032,.9616,-4.0644;-.9227,.6966,-3.7939;.5634,.3894,-3.5558;-3.5516,-1.024,-.0729;-3.6075,-.4304,.6985;.071,-.5718,-.0067;-2.8243,-1.626,.1409; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF2/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 CONF2 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 2136.4064401047 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) -0.0621799229 0.000000 1.403582 0.000000 1.444943 2.314442 0.000000 1.431861 2.319320 2.312491 0.000000 1.443731 2.320941 2.380833 2.371997 0.000000 5.710060 6.180488 6.453626 6.411917 4.277702 0.000000 3.677555 3.910972 5.070195 3.232113 3.351698 5.241076 0.000000 3.674804 3.685568 4.120178 4.954049 2.726943 3.514021 5.212942 0.000000 3.708378 3.383305 4.099220 5.060204 3.104349 4.418462 5.512547 0.982899 0.000000 3.763040 2.933515 3.944022 5.091488 3.859382 6.187882 6.107194 2.757403 1.827973 0.000000 3.702960 3.125683 3.522966 5.078986 3.885232 6.432228 6.534555 2.933435 2.146675 0.977699 0.000000 2.764192 2.976150 3.339860 3.996567 1.742229 3.583761 4.437698 0.984809 1.536656 2.909223 3.030235 0.000000 3.049440 2.031931 3.420766 4.283111 3.366642 6.223682 5.373368 2.987728 2.207752 0.968761 1.528081 2.831863 0.000000 6.100797 6.754359 6.740687 6.702472 4.659668 1.004642 5.658367 4.203598 5.158915 6.924013 7.066718 4.182830 6.944889 0.000000 7.047812 7.655649 7.686668 7.648767 5.604872 1.577469 6.428602 4.935082 5.867145 7.667718 7.836850 5.028365 7.745660 0.961221 0.000000 3.773818 4.101373 5.085952 2.963908 3.739881 6.064172 0.975279 5.916727 6.180683 6.611051 6.967700 5.068271 5.804233 6.396369 7.190042 0.000000 2.956446 3.340151 4.219564 2.031774 3.201264 6.208770 1.530683 5.573245 5.765844 6.033614 6.308278 4.669941 5.189460 6.549779 7.409917 0.969082 0.000000 4.840995 5.772625 5.667751 4.857261 3.650858 3.091339 3.741797 4.916721 5.752780 7.129860 7.252388 4.313778 6.777996 2.817007 3.561367 4.193553 4.411832 0.000000 5.373037 6.224181 6.147313 5.592105 4.048123 2.321257 4.409452 4.749519 5.654815 7.198520 7.333650 4.323243 6.966937 1.899016 2.593121 4.984712 5.213448 0.974752 0.000000 4.326995 5.408576 4.964182 4.403872 3.178500 3.370254 4.007289 4.633879 5.466718 6.779664 6.780597 3.964319 6.441820 3.061970 3.903174 4.359908 4.368035 0.975297 1.541980 0.000000 3.749671 4.015200 5.040765 3.975773 2.756526 3.375546 1.931599 3.773716 4.272079 5.357182 5.803709 3.183774 4.875780 3.927561 4.681821 2.846328 3.094418 2.823566 3.122589 3.179220 0.000000 2.813241 3.150797 4.078441 3.230153 1.799074 3.558729 2.134247 3.138157 3.591588 4.586579 4.949870 2.397449 4.076607 4.102388 4.957160 2.900288 2.825706 3.021426 3.376482 3.067638 0.981807 0.000000 4.063229 4.611389 5.234943 4.171816 2.941791 3.062466 2.286393 4.134408 4.787743 6.010951 6.345876 3.515679 5.568111 3.385283 4.153483 3.047186 3.347739 1.868391 2.244593 2.349304 0.978750 1.516353 0.000000 5.019886 5.957285 5.948781 4.186843 4.567303 5.881005 3.096126 6.829512 7.418352 8.275334 8.416129 5.971628 7.619000 5.756269 6.468773 2.803254 3.163437 2.957636 3.901420 3.129865 3.860209 4.027442 3.255789 0.000000 5.041032 5.988627 5.978908 4.463302 4.320360 5.015008 3.143535 6.319999 6.994825 8.037000 8.188785 5.531571 7.466848 4.838598 5.521621 3.150009 3.537384 2.051350 2.965840 2.384048 3.396959 3.651496 2.624854 0.969199 0.000000 4.558089 5.326350 5.642970 3.682829 4.221044 5.876297 2.220272 6.508253 7.001628 7.735757 7.954658 5.639488 7.023743 5.919058 6.665784 1.840272 2.314240 3.252455 4.174502 3.463187 3.346608 3.522766 2.964310 0.980764 1.547717 0.000000 5.254024 5.358925 6.158458 6.078640 3.960805 1.631565 4.750534 2.760654 3.445495 5.112124 5.560093 2.974349 5.148183 2.631832 3.100868 5.671345 5.788995 3.924226 3.444774 4.205569 2.836801 3.001300 3.031681 6.249772 5.518725 5.983860 0.000000 4.764121 4.856774 5.835256 5.431798 3.532890 2.102676 3.809030 2.994168 3.602896 5.092221 5.594268 2.922109 4.945583 2.995924 3.576952 4.747739 4.926506 3.506230 3.235537 3.869332 1.915251 2.233723 2.248389 5.504092 4.837851 5.150892 0.977869 0.000000 4.731360 4.772780 5.510339 5.734333 3.503668 2.155773 4.914959 1.814592 2.496470 4.221845 4.626303 2.199653 4.344484 3.083738 3.660485 5.789449 5.744996 4.286394 3.896758 4.357129 3.091840 2.941886 3.393444 6.531416 5.866345 6.234371 0.981967 1.536280 0.000000 4.508043 5.115661 4.103732 5.705395 3.741246 4.599890 6.931988 2.789643 3.284755 4.392708 3.878808 2.888593 4.718570 4.736523 5.436827 7.418709 6.922792 5.496733 5.307043 4.822449 5.674395 4.944205 5.621816 7.521182 7.010223 7.508146 4.793954 5.163071 4.037989 0.000000 4.137058 4.560773 4.000869 5.414204 3.271660 4.060967 6.346696 1.823632 2.356128 3.667194 3.322721 2.072685 4.011920 4.389475 5.109336 6.914155 6.461978 5.228875 5.021552 4.675733 4.997955 4.285548 5.067092 7.286383 6.760188 7.170334 3.991586 4.362327 3.162529 0.980594 0.000000 4.881643 5.633575 4.610042 5.945869 3.912729 4.072267 6.900278 3.138586 3.839941 5.166146 4.746410 3.187354 5.429895 4.037280 4.700852 7.405430 7.000532 4.949889 4.668775 4.287611 5.550027 4.928751 5.343518 7.186638 6.594674 7.278836 4.585363 4.994404 3.984068 0.978658 1.535616 0.000000 3.821453 5.102702 4.125399 2.961464 3.834645 6.563873 4.309059 6.419393 6.907696 7.473804 7.310307 5.473158 6.841476 6.409816 7.282770 3.902781 3.483569 3.973968 4.853483 3.386330 4.898336 4.467249 4.456669 2.766084 3.125967 3.033762 6.941137 6.370611 6.841703 6.310960 6.343659 6.138890 0.000000 4.194619 5.374312 4.769350 3.273628 4.033095 6.324251 3.792360 6.580552 7.113785 7.788609 7.736908 5.644666 7.132901 6.166369 6.996429 3.369923 3.184607 3.508599 4.453717 3.139350 4.494283 4.250992 3.980811 1.799422 2.268425 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3.127716 3.855378 6.505015 6.271632 3.230716 3.035513 2.492081 4.935085 4.535691 4.346314 5.494940 4.831262 5.840902 4.692480 4.846840 4.514310 3.152240 3.432732 2.340580 4.749094 4.957226 5.059382 2.103552 2.193237 3.040322 3.232690 3.899437 3.024722 5.672509 4.949009 5.404049 0.968057 1.534146 3.084725 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:-.5656,-1.9491,-.2554;-1.1923,-2.3332,-1.4511;-1.4827,-2.1692,.8392;.5761,-2.7802,-.0185;-.1882,-.5583,-.3429;.7831,3.5178,-1.2035;2.5227,-1.3337,-2.155;-1.92,1.279,-1.3732;-2.5811,.7265,-1.8463;-3.5586,-.7746,-2.2106;-3.9392,-.8481,-1.313;-1.2992,.6077,-1.0073;-2.8495,-1.4346,-2.2094;1.2285,3.8807,-.3793;1.4415,4.7999,-.5623;2.8935,-2.1407,-1.7521;2.1378,-2.5406,-1.2959;2.7298,1.568,.1983;2.4493,2.4885,.0425;2.1238,1.2415,.8892;1.6681,.3985,-2.1421;.9281,-.0106,-1.6431;2.1868,.8045,-1.4182;4.3131,-.9262,.3379;4.0554,.0032,.2419;3.9517,-1.3742,-.4562;.1283,2.7557,-2.4889;.7041,1.9787,-2.6339;-.725,2.355,-2.2139;-2.6572,1.7383,1.2778;-2.4969,1.6651,.3131;-1.9591,2.3568,1.5742;2.4309,-1.8999,2.1157;3.2001,-1.6292,1.5646;1.8706,-2.4198,1.5211;.9625,.3516,2.0532;.11,.187,2.5286;1.5364,-.433,2.2489;-1.5158,-.2226,2.9309;-1.5801,-1.0609,2.4508;-2.0194,.4142,2.3808;-4.0606,-.9003,.5617;-3.8589,-.0382,.9529;-3.2724,-1.4401,.7287;-.2562,3.0919,1.9223;.1879,3.4616,1.1371;.2254,-.2287,.4824;.301,2.3443,2.1823; 0.2378144 0.2044914 0.1724242 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= 9.47D-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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39567225601 -1471.39567226 1 1.466791535216e+03 -7.778195463124e+03 2.703663995470e+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. 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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 1.012527 -0.397821 -0.471135 -0.410162 -0.996682 0.414439 0.331844 -0.855570 0.427527 -0.643985 0.348053 0.395995 0.290626 -0.787231 0.296285 -0.627749 0.277493 -0.771538 0.411125 0.349676 -0.714102 0.320699 0.362500 -0.680298 0.326700 0.373241 -0.688986 0.352757 0.373417 -0.714866 0.352620 0.378865 -0.644818 0.380372 0.268803 -1.047216 0.450285 0.478592 -0.574024 0.261327 0.295732 -0.609280 0.307683 0.280598 -0.648065 0.375376 0.494263 0.294109 -1.00000 1.0124 3.9401 -0.4181 4.0895 -183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916 -20.0689 18.9680 1.1008 12.5875 -2.6308 -3.8916 -16.3417 54.7395 -10.0132 18.7160 60.4216 1.6362 12.7252 -13.5463 -9.1375 6.3734 -5083.5093 -2750.7210 -2381.4691 122.8791 -95.7857 209.6251 -103.2214 -7.8320 44.1360 -1243.4900 -1221.6359 -1015.7114 -44.9987 7.5685 65.3724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3956723 RMSD=2.302e-09 Dipole=-1.3531994,0.2847688,0.8224205 Quadrupole=7.9534115,-3.1404639,-4.8129476,0.3036708,-13.3448403,9.1948468 PG=C01 [X(B1F3H29O15)] 0 1.771701305 0.0761039861 -0.9107293751 0 2.3644253164 1.3244850028 -1.1562189694 0 1.5207820238 -0.5738597397 -2.1766075675 0 2.6820072048 -0.7577435677 -0.1852865025 0 0.5441500371 0.2698005558 -0.175909867 0 -2.9071762202 1.4320916558 2.0682290073 0 2.2364660176 0.6436836511 2.6929157077 0 -1.1942381878 2.2456586638 -0.8901990071 0 -0.6500358887 2.8295309318 -1.4638085158 0 0.7078328383 3.2611761989 -2.6089545379 0 0.4629331757 2.5985312245 -3.2848395992 0 -0.5581618418 1.5380080707 -0.6362586582 0 1.4499758676 2.8460262887 -2.1448729532 0 -3.4061604622 0.5850590774 2.2752462027 0 -4.1886589691 0.8397317122 2.772019358 0 2.9488622868 -0.0221105945 2.6734512978 0 3.073271752 -0.2013601915 1.7292518595 0 -1.1302812084 -0.9844725031 2.816052996 0 -2.0038570056 -0.5542549233 2.8598584533 0 -1.1158600964 -1.4199671312 1.9435043877 0 0.4523012591 1.3118116612 2.3744255148 0 0.5761643316 1.086153794 1.4269652836 0 -0.0472501726 0.5330829355 2.693770179 0 1.4534893965 -2.2305886341 3.5364231449 0 0.558522439 -1.8614174971 3.5821768295 0 2.0386803086 -1.4608842781 3.3720930736 0 -1.9366458956 2.6991892504 1.7297914619 0 -1.0653380403 2.4460885416 2.0944711595 0 -1.7771240642 2.7211998058 0.7611179479 0 -2.492572627 0.2625306748 -2.3611300076 0 -2.1269364987 1.0459115854 -1.8983240183 0 -3.0436742368 -0.165636663 -1.6750307543 0 1.5629659105 -3.2462761035 0.9658955247 0 1.5894323332 -3.0125829956 1.92151626 0 2.1271642466 -2.5883113287 0.5339570286 0 -0.7936331631 -2.162327186 0.2581271148 0 -0.9132027347 -2.2741468383 -0.7181341054 0 -0.0106664909 -2.7206750243 0.4997590446 0 -0.9099123807 -2.0551425361 -2.4283940804 0 0.0061689505 -1.7615167641 -2.5378660364 0 -1.4423380815 -1.2368661774 -2.5213854896 0 -0.0319721328 0.9616393633 -4.0644141265 0 -0.9227276781 0.6965563381 -3.7939020555 0 0.5634186581 0.3894237675 -3.5557809784 0 -3.5516115444 -1.0239578277 -0.0728821591 0 -3.6075273804 -0.4304449678 0.6984524574 0 0.0709670253 -0.5717706752 -0.0066989916 0 -2.8242739324 -1.6259617213 0.1409070341 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7717,.0761,-.9107;2.3644,1.3245,-1.1562;1.5208,-.5739,-2.1766;2.682,-.7577,-.1853;.5442,.2698,-.1759;-2.9072,1.4321,2.0682;2.2365,.6437,2.6929;-1.1942,2.2457,-.8902;-.65,2.8295,-1.4638;.7078,3.2612,-2.609;.4629,2.5985,-3.2848;-.5582,1.538,-.6363;1.45,2.846,-2.1449;-3.4062,.5851,2.2752;-4.1887,.8397,2.772;2.9489,-.0221,2.6735;3.0733,-.2014,1.7293;-1.1303,-.9845,2.8161;-2.0039,-.5543,2.8599;-1.1159,-1.42,1.9435;.4523,1.3118,2.3744;.5762,1.0862,1.427;-.0473,.5331,2.6938;1.4535,-2.2306,3.5364;.5585,-1.8614,3.5822;2.0387,-1.4609,3.3721;-1.9366,2.6992,1.7298;-1.0653,2.4461,2.0945;-1.7771,2.7212,.7611;-2.4926,.2625,-2.3611;-2.1269,1.0459,-1.8983;-3.0437,-.1656,-1.675;1.563,-3.2463,.9659;1.5894,-3.0126,1.9215;2.1272,-2.5883,.534;-.7936,-2.1623,.2581;-.9132,-2.2741,-.7181;-.0107,-2.7207,.4998;-.9099,-2.0551,-2.4284;.0062,-1.7615,-2.5379;-1.4423,-1.2369,-2.5214;-.032,.9616,-4.0644;-.9227,.6966,-3.7939;.5634,.3894,-3.5558;-3.5516,-1.024,-.0729;-3.6075,-.4304,.6985;.071,-.5718,-.0067;-2.8243,-1.626,.1409; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF2/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 CONF2 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 2136.4064401047 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) -0.0621799229 0.000000 1.403582 0.000000 1.444943 2.314442 0.000000 1.431861 2.319320 2.312491 0.000000 1.443731 2.320941 2.380833 2.371997 0.000000 5.710060 6.180488 6.453626 6.411917 4.277702 0.000000 3.677555 3.910972 5.070195 3.232113 3.351698 5.241076 0.000000 3.674804 3.685568 4.120178 4.954049 2.726943 3.514021 5.212942 0.000000 3.708378 3.383305 4.099220 5.060204 3.104349 4.418462 5.512547 0.982899 0.000000 3.763040 2.933515 3.944022 5.091488 3.859382 6.187882 6.107194 2.757403 1.827973 0.000000 3.702960 3.125683 3.522966 5.078986 3.885232 6.432228 6.534555 2.933435 2.146675 0.977699 0.000000 2.764192 2.976150 3.339860 3.996567 1.742229 3.583761 4.437698 0.984809 1.536656 2.909223 3.030235 0.000000 3.049440 2.031931 3.420766 4.283111 3.366642 6.223682 5.373368 2.987728 2.207752 0.968761 1.528081 2.831863 0.000000 6.100797 6.754359 6.740687 6.702472 4.659668 1.004642 5.658367 4.203598 5.158915 6.924013 7.066718 4.182830 6.944889 0.000000 7.047812 7.655649 7.686668 7.648767 5.604872 1.577469 6.428602 4.935082 5.867145 7.667718 7.836850 5.028365 7.745660 0.961221 0.000000 3.773818 4.101373 5.085952 2.963908 3.739881 6.064172 0.975279 5.916727 6.180683 6.611051 6.967700 5.068271 5.804233 6.396369 7.190042 0.000000 2.956446 3.340151 4.219564 2.031774 3.201264 6.208770 1.530683 5.573245 5.765844 6.033614 6.308278 4.669941 5.189460 6.549779 7.409917 0.969082 0.000000 4.840995 5.772625 5.667751 4.857261 3.650858 3.091339 3.741797 4.916721 5.752780 7.129860 7.252388 4.313778 6.777996 2.817007 3.561367 4.193553 4.411832 0.000000 5.373037 6.224181 6.147313 5.592105 4.048123 2.321257 4.409452 4.749519 5.654815 7.198520 7.333650 4.323243 6.966937 1.899016 2.593121 4.984712 5.213448 0.974752 0.000000 4.326995 5.408576 4.964182 4.403872 3.178500 3.370254 4.007289 4.633879 5.466718 6.779664 6.780597 3.964319 6.441820 3.061970 3.903174 4.359908 4.368035 0.975297 1.541980 0.000000 3.749671 4.015200 5.040765 3.975773 2.756526 3.375546 1.931599 3.773716 4.272079 5.357182 5.803709 3.183774 4.875780 3.927561 4.681821 2.846328 3.094418 2.823566 3.122589 3.179220 0.000000 2.813241 3.150797 4.078441 3.230153 1.799074 3.558729 2.134247 3.138157 3.591588 4.586579 4.949870 2.397449 4.076607 4.102388 4.957160 2.900288 2.825706 3.021426 3.376482 3.067638 0.981807 0.000000 4.063229 4.611389 5.234943 4.171816 2.941791 3.062466 2.286393 4.134408 4.787743 6.010951 6.345876 3.515679 5.568111 3.385283 4.153483 3.047186 3.347739 1.868391 2.244593 2.349304 0.978750 1.516353 0.000000 5.019886 5.957285 5.948781 4.186843 4.567303 5.881005 3.096126 6.829512 7.418352 8.275334 8.416129 5.971628 7.619000 5.756269 6.468773 2.803254 3.163437 2.957636 3.901420 3.129865 3.860209 4.027442 3.255789 0.000000 5.041032 5.988627 5.978908 4.463302 4.320360 5.015008 3.143535 6.319999 6.994825 8.037000 8.188785 5.531571 7.466848 4.838598 5.521621 3.150009 3.537384 2.051350 2.965840 2.384048 3.396959 3.651496 2.624854 0.969199 0.000000 4.558089 5.326350 5.642970 3.682829 4.221044 5.876297 2.220272 6.508253 7.001628 7.735757 7.954658 5.639488 7.023743 5.919058 6.665784 1.840272 2.314240 3.252455 4.174502 3.463187 3.346608 3.522766 2.964310 0.980764 1.547717 0.000000 5.254024 5.358925 6.158458 6.078640 3.960805 1.631565 4.750534 2.760654 3.445495 5.112124 5.560093 2.974349 5.148183 2.631832 3.100868 5.671345 5.788995 3.924226 3.444774 4.205569 2.836801 3.001300 3.031681 6.249772 5.518725 5.983860 0.000000 4.764121 4.856774 5.835256 5.431798 3.532890 2.102676 3.809030 2.994168 3.602896 5.092221 5.594268 2.922109 4.945583 2.995924 3.576952 4.747739 4.926506 3.506230 3.235537 3.869332 1.915251 2.233723 2.248389 5.504092 4.837851 5.150892 0.977869 0.000000 4.731360 4.772780 5.510339 5.734333 3.503668 2.155773 4.914959 1.814592 2.496470 4.221845 4.626303 2.199653 4.344484 3.083738 3.660485 5.789449 5.744996 4.286394 3.896758 4.357129 3.091840 2.941886 3.393444 6.531416 5.866345 6.234371 0.981967 1.536280 0.000000 4.508043 5.115661 4.103732 5.705395 3.741246 4.599890 6.931988 2.789643 3.284755 4.392708 3.878808 2.888593 4.718570 4.736523 5.436827 7.418709 6.922792 5.496733 5.307043 4.822449 5.674395 4.944205 5.621816 7.521182 7.010223 7.508146 4.793954 5.163071 4.037989 0.000000 4.137058 4.560773 4.000869 5.414204 3.271660 4.060967 6.346696 1.823632 2.356128 3.667194 3.322721 2.072685 4.011920 4.389475 5.109336 6.914155 6.461978 5.228875 5.021552 4.675733 4.997955 4.285548 5.067092 7.286383 6.760188 7.170334 3.991586 4.362327 3.162529 0.980594 0.000000 4.881643 5.633575 4.610042 5.945869 3.912729 4.072267 6.900278 3.138586 3.839941 5.166146 4.746410 3.187354 5.429895 4.037280 4.700852 7.405430 7.000532 4.949889 4.668775 4.287611 5.550027 4.928751 5.343518 7.186638 6.594674 7.278836 4.585363 4.994404 3.984068 0.978658 1.535616 0.000000 3.821453 5.102702 4.125399 2.961464 3.834645 6.563873 4.309059 6.419393 6.907696 7.473804 7.310307 5.473158 6.841476 6.409816 7.282770 3.902781 3.483569 3.973968 4.853483 3.386330 4.898336 4.467249 4.456669 2.766084 3.125967 3.033762 6.941137 6.370611 6.841703 6.310960 6.343659 6.138890 0.000000 4.194619 5.374312 4.769350 3.273628 4.033095 6.324251 3.792360 6.580552 7.113785 7.788609 7.736908 5.644666 7.132901 6.166369 6.996429 3.369923 3.184607 3.508599 4.453717 3.139350 4.494283 4.250992 3.980811 1.799422 2.268425 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3.127716 3.855378 6.505015 6.271632 3.230716 3.035513 2.492081 4.935085 4.535691 4.346314 5.494940 4.831262 5.840902 4.692480 4.846840 4.514310 3.152240 3.432732 2.340580 4.749094 4.957226 5.059382 2.103552 2.193237 3.040322 3.232690 3.899437 3.024722 5.672509 4.949009 5.404049 0.968057 1.534146 3.084725 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:-.5656,-1.9491,-.2554;-1.1923,-2.3332,-1.4511;-1.4827,-2.1692,.8392;.5761,-2.7802,-.0185;-.1882,-.5583,-.3429;.7831,3.5178,-1.2035;2.5227,-1.3337,-2.155;-1.92,1.279,-1.3732;-2.5811,.7265,-1.8463;-3.5586,-.7746,-2.2106;-3.9392,-.8481,-1.313;-1.2992,.6077,-1.0073;-2.8495,-1.4346,-2.2094;1.2285,3.8807,-.3793;1.4415,4.7999,-.5623;2.8935,-2.1407,-1.7521;2.1378,-2.5406,-1.2959;2.7298,1.568,.1983;2.4493,2.4885,.0425;2.1238,1.2415,.8892;1.6681,.3985,-2.1421;.9281,-.0106,-1.6431;2.1868,.8045,-1.4182;4.3131,-.9262,.3379;4.0554,.0032,.2419;3.9517,-1.3742,-.4562;.1283,2.7557,-2.4889;.7041,1.9787,-2.6339;-.725,2.355,-2.2139;-2.6572,1.7383,1.2778;-2.4969,1.6651,.3131;-1.9591,2.3568,1.5742;2.4309,-1.8999,2.1157;3.2001,-1.6292,1.5646;1.8706,-2.4198,1.5211;.9625,.3516,2.0532;.11,.187,2.5286;1.5364,-.433,2.2489;-1.5158,-.2226,2.9309;-1.5801,-1.0609,2.4508;-2.0194,.4142,2.3808;-4.0606,-.9003,.5617;-3.8589,-.0382,.9529;-3.2724,-1.4401,.7287;-.2562,3.0919,1.9223;.1879,3.4616,1.1371;.2254,-.2287,.4824;.301,2.3443,2.1823; 0.2378144 0.2044914 0.1724242 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= 2.15D-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= 1103 1103 1103 1103 1103 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40698979097 -1471.46341033104 -0.056420540069 -1471.46374744218 -0.000337111138 -1471.46428611221 -0.000538670025 -1471.46432661241 -0.000040500202 -1471.46432807434 -0.000001461934 -1471.46432824872 -0.000000174378 -1471.46432826789 -0.000000019170 -1471.46432826834 -0.000000000450 -1471.46432826865 -0.000000000314 -1471.46432827 10 1.466584295230e+03 -7.778853881879e+03 2.704460998199e+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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1.36767 1.36883 1.37654 1.37749 1.38101 1.38401 1.39098 1.39533 1.39661 1.40806 1.41259 1.41742 1.42724 1.42767 1.43119 1.43710 1.45322 1.45575 1.46270 1.47148 1.47343 1.47690 1.48136 1.49222 1.49802 1.50817 1.51593 1.52345 1.52873 1.53292 1.53855 1.54449 1.55004 1.55541 1.56236 1.57143 1.57310 1.58311 1.58452 1.58712 1.59561 1.60128 1.60504 1.61144 1.62159 1.62424 1.62961 1.63401 1.64069 1.64570 1.64716 1.64945 1.66059 1.66570 1.68112 1.68699 1.68867 1.69889 1.71135 1.71329 1.72134 1.72787 1.74730 1.75611 1.76560 1.77163 1.78088 1.78529 1.79742 1.80502 1.81024 1.82693 1.83045 1.84043 1.84254 1.86304 1.86686 1.87970 1.88840 1.90590 1.91004 1.92868 1.94307 1.95351 1.96012 1.97889 1.98804 1.99605 2.02012 2.03070 2.03399 2.04809 2.06160 2.07195 2.07840 2.09370 2.10055 2.10788 2.11863 2.12860 2.13462 2.14905 2.15314 2.16583 2.18091 2.18880 2.20209 2.21934 2.22622 2.23154 2.25263 2.26126 2.26558 2.26567 2.28112 2.28862 2.29990 2.30223 2.31166 2.33376 2.34002 2.35568 2.36058 2.36770 2.37819 2.37871 2.38899 2.40277 2.42222 2.42917 2.43852 2.44821 2.47340 2.55178 2.58972 2.65375 2.69065 2.71335 2.79581 2.80062 2.81022 2.82212 2.83137 2.83495 2.84507 2.85336 2.86576 2.87545 2.88612 2.89149 2.89696 2.91055 2.92121 2.93210 2.94055 2.95023 2.95548 2.97066 2.97607 2.99037 2.99385 3.01969 3.02439 3.04955 3.08273 3.09072 3.12025 3.15213 3.16496 3.20966 3.22349 3.24459 3.25707 3.26738 3.27337 3.28170 3.29235 3.29473 3.30290 3.30952 3.31971 3.32743 3.34001 3.34573 3.35512 3.36818 3.37256 3.37456 3.37589 3.38974 3.39771 3.41798 3.42571 3.43092 3.43572 3.44422 3.45113 3.45824 3.46574 3.46649 3.47192 3.48258 3.49195 3.49766 3.50550 3.51635 3.52077 3.52291 3.52622 3.53445 3.53682 3.54399 3.54499 3.55579 3.55795 3.56411 3.56563 3.57685 3.58450 3.58590 3.59295 3.60519 3.60624 3.61552 3.62374 3.62826 3.63964 3.64403 3.65055 3.65757 3.65847 3.66822 3.67719 3.68772 3.69022 3.70612 3.71131 3.71453 3.73492 3.74357 3.75434 3.77920 3.80151 3.81073 3.82336 3.84604 3.88747 3.90737 3.91230 3.95160 3.98136 3.98160 3.99454 4.00865 4.02063 4.03586 4.04323 4.05674 4.07327 4.09130 4.10894 4.10961 4.11671 4.17474 4.19498 4.21359 4.21663 4.22542 4.23062 4.23827 4.24433 4.25316 4.25897 4.27093 4.27379 4.28367 4.29291 4.30076 4.30822 4.31233 4.31812 4.32688 4.33521 4.34221 4.34878 4.36043 4.36763 4.37780 4.38589 4.39998 4.41307 4.41627 4.42886 4.43802 4.44470 4.45150 4.45754 4.46917 4.47959 4.48273 4.49262 4.50066 4.51714 4.52342 4.54874 4.55730 4.58139 4.72641 4.75652 4.77869 4.79266 4.79423 4.80152 4.80924 4.81464 4.82427 4.83027 4.83477 4.84504 4.84953 4.85304 4.85738 4.86543 4.86975 4.89071 4.90134 4.90314 4.91661 4.92385 4.93997 4.94358 4.95816 4.95920 4.96768 4.97878 4.99061 5.00443 5.00586 5.01855 5.02497 5.03567 5.06133 5.07215 5.07592 5.08533 5.09506 5.10274 5.11052 5.11732 5.11949 5.12452 5.12536 5.12914 5.13047 5.13455 5.13723 5.14749 5.15884 5.17493 5.17666 5.18645 5.19415 5.21058 5.22009 5.23220 5.24631 5.25364 5.26624 5.28063 5.28300 5.29000 5.30248 5.30552 5.31401 5.32170 5.33120 5.33604 5.34960 5.35978 5.36083 5.37224 5.37809 5.38701 5.39128 5.39604 5.39728 5.40138 5.40356 5.40657 5.41121 5.41726 5.42059 5.42379 5.42988 5.43487 5.43733 5.44326 5.44414 5.44890 5.45167 5.45503 5.46359 5.46488 5.47173 5.48565 5.48866 5.50184 5.51510 5.51865 5.52562 5.53074 5.53261 5.54241 5.54799 5.55155 5.55569 5.55624 5.56985 5.57235 5.57956 5.58486 5.59993 5.61527 5.62823 5.64240 5.64987 5.65215 5.66143 5.66383 5.67405 5.68294 5.68384 5.68586 5.68855 5.69385 5.69905 5.70100 5.70252 5.70947 5.71191 5.72014 5.72573 5.72817 5.73301 5.73830 5.74552 5.75946 5.76826 5.77076 5.79093 5.80329 5.80995 5.81458 5.82222 5.84232 5.84402 5.86299 5.87047 5.87427 5.89254 5.89608 5.90637 5.92769 5.93144 5.93838 5.94906 5.96011 5.96671 5.99358 6.00122 6.00869 6.02014 6.05581 6.07734 6.08682 6.12280 6.26076 6.59993 6.62815 6.64323 6.66519 6.71257 6.74213 6.75162 6.75455 6.76244 6.77148 6.78814 6.82868 6.84690 6.85296 6.88793 6.96536 6.96668 6.98807 7.01260 7.04868 7.05982 7.06898 7.07997 7.08685 7.09832 7.10363 7.10897 7.11516 7.12018 7.12330 7.13485 7.13740 7.14402 7.14970 7.15734 7.16393 7.17526 7.17695 7.18253 7.18281 7.19370 7.20372 7.20794 7.21681 7.22785 7.22922 7.25001 7.25303 7.26465 7.28418 7.36523 7.44155 7.47424 7.50603 7.55947 7.57315 7.78872 8.15755 8.16907 14.44846 14.46181 14.46342 14.46625 14.46838 14.47179 14.47416 14.47792 14.48394 14.48404 14.48695 14.48972 14.49137 14.49582 14.49940 14.50212 14.50330 14.50521 14.50663 14.51199 14.51400 14.51699 14.52137 14.52331 14.53060 14.53634 14.53891 14.54253 14.54499 14.54844 14.55229 14.55293 14.55838 14.56204 14.56516 14.57169 14.57704 14.59091 14.59543 14.62236 14.63575 14.64190 14.65096 14.66289 14.74106 14.74370 14.76512 14.76930 14.78076 14.78430 14.78586 14.78922 14.79329 14.79713 14.79982 14.80886 14.80920 14.83669 14.84746 14.88223 15.11199 15.12102 15.16677 15.17607 15.17783 15.17862 15.18235 15.18455 15.18573 15.19270 15.19348 15.19694 15.21568 15.23570 15.24041 16.16183 19.45356 19.46020 19.48340 19.48578 19.50870 19.51420 19.54156 19.56621 19.57906 19.61700 19.62303 19.67933 19.70845 19.74380 19.74972 50.10446 50.12464 50.12857 50.13332 50.14067 50.14638 50.15619 50.16314 50.16467 50.17203 50.18257 50.19106 50.20589 50.23552 50.33724 67.11511 67.18563 67.19682 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 1.380680 -0.481184 -0.523580 -0.513685 -1.218543 0.505362 0.305895 -0.955437 0.378420 -0.632354 0.330478 0.580368 0.293216 -0.773464 0.255370 -0.601872 0.281438 -0.676415 0.350871 0.341418 -0.833878 0.508541 0.345120 -0.669540 0.281711 0.372724 -0.709006 0.321255 0.378754 -0.696073 0.357555 0.338540 -0.671913 0.389765 0.275486 -0.960898 0.444121 0.444035 -0.648063 0.268127 0.354853 -0.579237 0.281020 0.283135 -0.643531 0.369493 0.496832 0.274089 -1.00000 1.0001 3.8681 -0.3383 4.0096 -180.4339 -143.7396 -160.1367 11.6676 -2.3617 -3.9095 -18.9971 17.6971 1.3000 11.6676 -2.3617 -3.9095 -16.3106 52.8784 -8.8547 18.2950 57.5588 1.2411 12.1442 -12.7254 -8.5564 5.9374 -4985.9562 -2741.1950 -2346.7843 111.9911 -85.4158 200.8491 -100.6516 -6.4886 40.3059 -1233.1627 -1202.2231 -1002.7858 -43.2465 4.2372 58.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4643283 RMSD=3.214e-09 Dipole=-1.3360088,0.2532206,0.7996509 Quadrupole=7.3327369,-2.6708486,-4.6618883,0.1577175,-12.4902437,8.7291416 PG=C01 [X(B1F3H29O15)] 0 1.771701305 0.0761039861 -0.9107293751 0 2.3644253164 1.3244850028 -1.1562189694 0 1.5207820238 -0.5738597397 -2.1766075675 0 2.6820072048 -0.7577435677 -0.1852865025 0 0.5441500371 0.2698005558 -0.175909867 0 -2.9071762202 1.4320916558 2.0682290073 0 2.2364660176 0.6436836511 2.6929157077 0 -1.1942381878 2.2456586638 -0.8901990071 0 -0.6500358887 2.8295309318 -1.4638085158 0 0.7078328383 3.2611761989 -2.6089545379 0 0.4629331757 2.5985312245 -3.2848395992 0 -0.5581618418 1.5380080707 -0.6362586582 0 1.4499758676 2.8460262887 -2.1448729532 0 -3.4061604622 0.5850590774 2.2752462027 0 -4.1886589691 0.8397317122 2.772019358 0 2.9488622868 -0.0221105945 2.6734512978 0 3.073271752 -0.2013601915 1.7292518595 0 -1.1302812084 -0.9844725031 2.816052996 0 -2.0038570056 -0.5542549233 2.8598584533 0 -1.1158600964 -1.4199671312 1.9435043877 0 0.4523012591 1.3118116612 2.3744255148 0 0.5761643316 1.086153794 1.4269652836 0 -0.0472501726 0.5330829355 2.693770179 0 1.4534893965 -2.2305886341 3.5364231449 0 0.558522439 -1.8614174971 3.5821768295 0 2.0386803086 -1.4608842781 3.3720930736 0 -1.9366458956 2.6991892504 1.7297914619 0 -1.0653380403 2.4460885416 2.0944711595 0 -1.7771240642 2.7211998058 0.7611179479 0 -2.492572627 0.2625306748 -2.3611300076 0 -2.1269364987 1.0459115854 -1.8983240183 0 -3.0436742368 -0.165636663 -1.6750307543 0 1.5629659105 -3.2462761035 0.9658955247 0 1.5894323332 -3.0125829956 1.92151626 0 2.1271642466 -2.5883113287 0.5339570286 0 -0.7936331631 -2.162327186 0.2581271148 0 -0.9132027347 -2.2741468383 -0.7181341054 0 -0.0106664909 -2.7206750243 0.4997590446 0 -0.9099123807 -2.0551425361 -2.4283940804 0 0.0061689505 -1.7615167641 -2.5378660364 0 -1.4423380815 -1.2368661774 -2.5213854896 0 -0.0319721328 0.9616393633 -4.0644141265 0 -0.9227276781 0.6965563381 -3.7939020555 0 0.5634186581 0.3894237675 -3.5557809784 0 -3.5516115444 -1.0239578277 -0.0728821591 0 -3.6075273804 -0.4304449678 0.6984524574 0 0.0709670253 -0.5717706752 -0.0066989916 0 -2.8242739324 -1.6259617213 0.1409070341