Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 51 51 235 (5D, 7F) def2SVP 63 63 C1[X(C9H11BIN)] C1[X(C9H11BIN)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 259.81847 0 1 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456;2.0024,-.0006,2.1728; /usr/local/CompChem/Gaussian/g16/g16 Output=63_I.log chk=63_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 5 -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/CompChem/Gaussian/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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 23 18 19 20 21 22 1.3673 1.3865 1.5173 1.4256 1.0918 1.4256 1.0902 1.3672 1.0918 1.3865 1.5173 1.4048 1.1006 1.1031 1.5688 1.1006 1.1045 1.5943 1.5943 2.21 1.1006 1.1031 1.5689 1.1044 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 6 13 13 20 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 23 20 23 23 18 19 20 19 20 20 17 21 22 21 22 22 117.6923 135.6985 106.6087 119.6014 120.1392 120.259 120.2967 119.8511 119.8514 119.6011 120.2594 120.1391 117.692 135.7012 106.6062 125.1162 117.3185 117.3164 111.4431 109.3602 106.7682 106.1918 112.7941 110.2882 111.8815 110.9647 103.1226 105.6203 115.3644 109.993 105.1654 105.1673 99.3055 149.1151 90.3768 90.3766 111.4392 109.3632 106.7711 106.191 112.7878 110.2935 103.1241 110.0409 115.3178 110.9771 111.8716 105.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 11 11 11 12 12 12 10 10 10 14 14 14 15 15 15 6 6 6 13 13 13 23 23 23 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 23 13 20 23 14 15 16 14 15 16 14 15 16 6 20 23 6 20 23 6 20 23 17 21 22 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 0.1082 -179.6539 -179.5738 0.6641 -0.0202 174.0746 179.748 -6.1572 -46.9548 70.1444 -170.5238 133.339 -109.5618 9.7701 -0.1981 -179.8712 179.5637 -0.1094 0.1976 -179.5664 179.8707 0.1067 -0.1071 179.5658 179.6571 -0.6699 0.0197 -174.0753 -179.742 6.163 46.9118 -70.1888 170.489 -133.3903 109.5091 -9.8131 -174.3245 -0.2077 92.734 0.2404 174.3572 -92.7011 134.2311 -108.0832 9.6455 -103.0322 14.6535 132.3822 15.512 133.1977 -109.0736 -6.2249 -175.1129 93.5234 -128.5026 62.6094 -28.7544 112.1844 -56.7036 -148.0674 6.1698 -112.2767 128.4094 175.0577 56.6112 -62.7027 -93.5785 147.975 28.6611 -9.5863 108.2047 -134.1108 -132.3163 -14.5252 103.1593 109.141 -133.0679 -15.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 248 A 235 A 419 248 873.4401992843 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00469 0.00862 0.01487 0.01594 0.01700 0.01764 0.02026 0.02145 0.02193 0.02562 0.02979 0.03185 0.03770 0.03892 0.04965 0.05137 0.05318 0.05801 0.05880 0.06435 0.06730 0.07320 0.07405 0.08440 0.08468 0.08906 0.10125 0.10208 0.11556 0.12717 0.15802 0.15983 0.15993 0.19801 0.20372 0.22419 0.22602 0.23334 0.23883 0.23964 0.24075 0.25570 0.26183 0.29810 0.32040 0.33165 0.33196 0.33327 0.33342 0.33614 0.33615 0.33620 0.33872 0.34602 0.34606 0.34785 0.37610 0.40623 0.44661 0.46519 0.48817 0.51386 -5.91113487e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.62743 2.52063 2.85128 2.64578 2.06016 2.64578 2.06443 2.62743 2.06016 2.52063 2.85128 2.94116 2.07927 2.08725 2.94302 2.07379 2.08865 3.07390 3.07390 4.40691 2.07927 2.08725 2.94302 2.08865 2.07379 2.04885 2.34033 1.89242 2.05766 2.11031 2.11474 2.12654 2.07793 2.07793 2.05766 2.11474 2.11031 2.04885 2.34033 1.89242 2.22154 2.02568 2.02568 1.94236 1.88830 1.82928 1.87172 2.00940 1.92022 1.94387 1.89946 1.80035 1.87659 2.02896 1.91141 1.69860 1.69860 1.84318 2.30017 1.91710 1.91710 1.94236 1.88829 1.82928 1.87172 2.00940 1.92022 1.80035 1.91141 2.02896 1.89946 1.94387 1.87659 -0.03343 3.14091 3.03920 -0.06966 0.11072 3.09153 -2.97868 0.00213 -0.54222 1.50983 -2.72498 2.53483 -1.69631 0.35208 -0.03221 -3.13093 3.07655 -0.02216 0.03221 -3.07655 3.13093 0.02216 0.03343 -3.03919 -3.14090 0.06966 -0.11072 -3.09153 2.97867 -0.00214 0.54223 -1.50982 2.72498 -2.53482 1.69631 -0.35207 -2.66852 -0.33080 1.64193 0.33080 2.66852 -1.64193 2.72927 -1.48811 0.54069 -1.41407 0.65174 2.68054 0.70284 2.76865 -1.48573 -0.50201 -2.36411 1.41010 -2.63444 1.78664 -0.72233 1.51827 -0.34383 -2.85281 0.50201 -1.51826 2.63445 2.36411 0.34383 -1.78664 -1.41010 2.85281 0.72233 -0.54070 1.48810 -2.72927 -2.68055 -0.65175 1.41406 1.48573 -2.76866 -0.70285 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00006 0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00006 0.00004 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00013 0.00013 -0.00014 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00003 0.00004 0.00006 -0.00000 -0.00007 -0.00001 -0.00002 0.00011 -0.00002 -0.00001 0.00002 -0.00007 -0.00001 -0.00001 -0.00016 0.00002 0.00005 0.00005 -0.00003 0.00004 0.00006 -0.00000 -0.00007 -0.00001 -0.00001 -0.00007 0.00002 0.00011 -0.00002 -0.00001 0.00005 -0.00002 0.00019 0.00012 0.00005 0.00029 -0.00006 0.00018 -0.00036 -0.00035 -0.00030 -0.00022 -0.00022 -0.00017 -0.00015 -0.00001 -0.00008 0.00006 0.00015 0.00008 0.00001 -0.00006 -0.00005 -0.00019 0.00002 -0.00012 -0.00005 -0.00029 0.00006 -0.00018 0.00035 0.00035 0.00030 0.00022 0.00021 0.00017 -0.00010 -0.00009 -0.00010 0.00009 0.00010 0.00010 -0.00011 -0.00006 -0.00011 -0.00014 -0.00009 -0.00014 -0.00019 -0.00015 -0.00019 0.00003 0.00005 -0.00014 0.00005 0.00008 -0.00012 0.00011 0.00014 -0.00006 -0.00003 -0.00011 -0.00005 -0.00005 -0.00014 -0.00008 0.00014 0.00006 0.00012 0.00011 0.00007 0.00011 0.00014 0.00009 0.00014 0.00020 0.00015 0.00019 0.00001 0.00000 0.00003 -0.00004 -0.00000 -0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00019 0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00003 0.00019 0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00007 0.00001 -0.00003 -0.00000 0.00001 0.00008 0.00007 -0.00006 -0.00004 0.00004 -0.00001 -0.00001 0.00005 0.00005 0.00013 -0.00014 0.00001 0.00001 -0.00007 0.00001 -0.00003 -0.00000 0.00001 0.00008 -0.00004 -0.00001 -0.00001 -0.00006 0.00007 0.00004 0.00002 0.00007 -0.00006 -0.00000 0.00000 -0.00001 0.00006 0.00005 -0.00000 -0.00004 0.00005 -0.00008 -0.00011 -0.00003 -0.00005 0.00002 -0.00010 -0.00003 0.00005 0.00010 -0.00002 0.00003 -0.00002 0.00006 -0.00007 0.00000 -0.00000 0.00001 -0.00006 -0.00005 0.00000 0.00004 -0.00005 0.00008 0.00011 0.00003 0.00006 -0.00005 0.00000 0.00005 -0.00006 -0.00000 -0.00001 0.00004 -0.00002 -0.00012 -0.00007 -0.00012 -0.00005 0.00000 -0.00005 -0.00003 -0.00009 0.00014 -0.00009 -0.00015 0.00008 -0.00013 -0.00019 0.00004 0.00003 0.00013 0.00009 0.00009 0.00019 0.00015 -0.00014 -0.00004 -0.00008 0.00002 -0.00003 0.00001 0.00013 0.00007 0.00012 0.00006 0.00000 0.00005 -0.00002 -0.00002 0.00010 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00010 -0.00015 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00015 0.00015 0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00007 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00003 -0.00009 0.00005 0.00003 -0.00000 -0.00006 0.00008 0.00005 0.00005 -0.00005 0.00003 0.00001 -0.00008 0.00003 0.00003 -0.00003 -0.00012 0.00004 0.00004 -0.00010 0.00005 0.00003 -0.00000 -0.00006 0.00008 -0.00005 -0.00008 0.00001 0.00005 0.00005 0.00003 0.00007 0.00005 0.00013 0.00011 0.00005 0.00028 0.00001 0.00024 -0.00036 -0.00039 -0.00025 -0.00030 -0.00033 -0.00019 -0.00019 0.00001 -0.00018 0.00003 0.00019 0.00018 -0.00001 -0.00003 -0.00007 -0.00013 -0.00005 -0.00011 -0.00005 -0.00028 -0.00001 -0.00024 0.00036 0.00038 0.00025 0.00030 0.00033 0.00019 -0.00005 -0.00015 -0.00010 0.00015 0.00005 0.00010 -0.00012 -0.00003 -0.00013 -0.00025 -0.00016 -0.00026 -0.00024 -0.00015 -0.00025 -0.00000 -0.00004 -0.00001 -0.00004 -0.00007 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00005 0.00007 0.00001 0.00002 0.00004 0.00013 0.00003 0.00012 0.00027 0.00016 0.00026 0.00025 0.00015 0.00024 2.62741 2.52061 2.85138 2.64577 2.06016 2.64577 2.06442 2.62741 2.06016 2.52061 2.85138 2.94101 2.07930 2.08722 2.94302 2.07377 2.08864 3.07405 3.07405 4.40696 2.07930 2.08722 2.94302 2.08864 2.07377 2.04886 2.34032 1.89241 2.05768 2.11024 2.11480 2.12651 2.07794 2.07794 2.05768 2.11480 2.11024 2.04886 2.34032 1.89241 2.22151 2.02571 2.02571 1.94226 1.88835 1.82932 1.87171 2.00935 1.92030 1.94392 1.89950 1.80030 1.87661 2.02897 1.91133 1.69863 1.69863 1.84315 2.30005 1.91714 1.91714 1.94226 1.88835 1.82932 1.87171 2.00935 1.92030 1.80030 1.91133 2.02897 1.89950 1.94392 1.87661 -0.03336 3.14096 3.03933 -0.06954 0.11077 3.09181 -2.97867 0.00237 -0.54258 1.50944 -2.72523 2.53453 -1.69663 0.35188 -0.03241 -3.13091 3.07637 -0.02213 0.03241 -3.07637 3.13091 0.02213 0.03336 -3.03932 -3.14096 0.06954 -0.11077 -3.09181 2.97867 -0.00237 0.54258 -1.50944 2.72523 -2.53453 1.69664 -0.35188 -2.66856 -0.33096 1.64183 0.33096 2.66856 -1.64183 2.72915 -1.48813 0.54056 -1.41432 0.65159 2.68028 0.70260 2.76851 -1.48598 -0.50201 -2.36414 1.41009 -2.63448 1.78657 -0.72238 1.51825 -0.34388 -2.85283 0.50202 -1.51825 2.63449 2.36414 0.34388 -1.78657 -1.41009 2.85283 0.72238 -0.54056 1.48813 -2.72915 -2.68028 -0.65159 1.41432 1.48598 -2.76851 -0.70260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000876 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.919620e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 23 18 19 20 21 22 1.3904 1.3339 1.5088 1.4001 1.0902 1.4001 1.0924 1.3904 1.0902 1.3339 1.5088 1.5564 1.1003 1.1045 1.5574 1.0974 1.1053 1.6266 1.6266 2.332 1.1003 1.1045 1.5574 1.1053 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 6 13 13 20 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 23 20 23 23 18 19 20 19 20 20 17 21 22 21 22 22 117.3902 134.0908 108.4274 117.8955 120.9117 121.1656 121.8417 119.0568 119.0568 117.8954 121.1656 120.9117 117.3902 134.0908 108.4274 127.2847 116.0629 116.0629 111.2888 108.1913 104.8103 107.2416 115.1303 110.0205 111.3753 108.8309 103.1526 107.5205 116.2506 109.5158 97.3224 97.3224 105.6065 131.79 109.8415 109.8416 111.2889 108.1913 104.8103 107.2416 115.1303 110.0204 103.1526 109.5157 116.2507 108.831 111.3753 107.5205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 11 11 11 12 12 12 10 10 10 14 14 14 15 15 15 6 6 6 13 13 13 23 23 23 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 23 13 20 23 14 15 16 14 15 16 14 15 16 6 20 23 6 20 23 6 20 23 17 21 22 17 21 22 17 21 22 16 21 22 16 21 22 16 21 -1.9153 179.9606 174.1331 -3.991 6.3439 177.1317 -170.6656 0.1223 -31.0671 86.5067 -156.1297 145.235 -97.1911 20.1725 -1.8457 -179.3889 176.2733 -1.2698 1.8457 -176.2733 179.3889 1.2698 1.9154 -174.1329 -179.9606 3.9911 -6.3439 -177.1317 170.6655 -0.1224 31.0673 -86.5065 156.1297 -145.2348 97.1914 -20.1724 -152.8947 -18.9537 94.0758 18.9537 152.8948 -94.0757 156.3755 -85.2622 30.9795 -81.0201 37.3422 153.5839 40.2697 158.632 -85.1263 -28.7631 -135.4534 80.7929 -150.9426 102.3672 -41.3866 86.9903 -19.7 -163.4538 28.7631 -86.9902 150.9427 135.4534 19.7001 -102.3671 -80.7928 163.4539 41.3867 -30.9796 85.2619 -156.3757 -153.5841 -37.3426 81.0197 85.1261 -158.6324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0175143229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:-.4877,1.2305,.0359;-1.8533,1.2365,-.0323;-2.5622,.0001,-.0655;-1.8534,-1.2363,-.0321;-.4879,-1.2304,.0361;.1504,0,.0677;-3.6509,.0002,-.122;-2.3963,2.1831,-.065;-2.3966,-2.1829,-.0647;.6009,-2.2854,.0967;.4409,-3.0725,-.6557;.5695,-2.7874,1.0785;1.9672,-1.5368,-.0879;2.7194,-1.8697,.6433;2.403,-1.7489,-1.0804;1.554,-.0001,.0088;.6011,2.2854,.0964;.4415,3.0719,-.6568;.5692,2.7882,1.0777;1.9675,1.5366,-.0872;2.405,1.7495,-1.0787;2.7187,1.8685,.6456;2.0024,-.0006,2.1728; 0.000000 1.367254 0.000000 2.413965 1.425573 0.000000 2.820447 2.472872 1.425601 0.000000 2.460928 2.820446 2.413971 1.367236 0.000000 1.386454 2.356593 2.715778 2.356604 1.386489 0.000000 3.397690 2.183597 1.090240 2.183626 3.397696 3.806015 0.000000 2.135545 1.091828 2.189292 3.462483 3.912168 3.356998 2.518422 0.000000 3.912166 3.462478 2.189318 1.091825 2.135526 3.357011 2.518460 4.366052 0.000000 3.681090 4.294633 3.905797 2.672260 1.517292 2.329587 4.832215 5.383113 3.003622 0.000000 4.456064 4.921355 4.336809 3.004025 2.175860 3.169862 5.144854 6.001739 3.031822 1.100568 0.000000 4.283432 4.826521 4.345806 3.083755 2.151440 2.994472 5.198421 5.899982 3.235713 1.103097 1.762143 0.000000 3.701391 4.721327 4.783110 3.832841 2.477265 2.384771 5.824722 5.734077 4.411440 1.568820 2.238366 2.208651 0.000000 4.501775 5.569086 5.647462 4.665637 3.326296 3.229129 6.683091 6.564945 5.174260 2.226998 2.885434 2.377774 1.100601 0.000000 4.298795 5.303550 5.361192 4.413484 3.142084 3.074308 6.374046 6.286991 4.925061 2.218319 2.404628 3.016799 1.104464 1.756638 0.000000 2.384033 3.624941 4.116786 3.624931 2.384036 1.404840 5.206533 4.514085 4.514072 2.477622 3.334688 3.143624 1.594276 2.292671 2.228369 0.000000 1.517262 2.672222 3.905748 4.294618 3.681103 2.329571 4.832155 3.003570 5.383097 4.570772 5.412770 5.167038 4.063175 4.695839 4.572418 2.477675 0.000000 2.175781 3.004082 4.336715 4.921120 4.455737 3.169524 5.144817 3.032075 6.001486 5.412342 6.144370 6.112126 4.887884 5.594469 5.221772 3.334278 1.100563 0.000000 2.151448 3.083517 4.345734 4.826745 4.283877 2.994885 5.198232 3.235185 5.900221 5.167623 6.112972 5.575532 4.692404 5.148566 5.348379 3.144292 1.103093 1.762126 0.000000 2.477339 3.832963 4.783215 4.721406 3.701441 2.384780 5.824837 4.411574 5.734155 4.063123 4.888502 4.691483 3.073416 3.563957 3.459849 1.594250 1.568884 2.238341 2.208772 0.000000 3.143209 4.414871 5.362799 5.305167 4.300206 3.075463 6.375713 4.926308 6.288676 4.573514 5.223873 5.348475 3.460275 4.020331 3.498467 2.228929 2.218495 2.404534 3.016397 1.104415 0.000000 3.325624 4.664928 5.646548 5.568063 4.500783 3.228239 6.682178 5.173713 6.563868 4.694795 5.594217 5.146240 3.563591 3.738228 4.020507 2.292110 2.226953 2.886093 2.377500 1.100632 1.756597 0.000000 3.504684 4.610797 5.083833 4.610445 3.504246 2.803877 6.101357 5.396853 5.396307 3.390341 4.458141 3.319146 2.733525 2.519304 3.714870 2.210000 3.391335 4.459065 3.321268 2.733505 3.714497 2.517784 0.000000 C9H11BIN 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 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:1.5531,1.2304,.1088;2.7797,1.236,-.4952;3.4151,-.0006,-.8105;2.7791,-1.2369,-.495;1.5525,-1.2306,.109;.9797,.0001,.3914;4.3941,-.0009,-1.2902;3.2705,2.1824,-.7307;3.2694,-2.1836,-.7303;.5712,-2.2852,.5854;1.0765,-3.0723,1.1653;.1214,-2.7872,-.2879;-.533,-1.5362,1.4106;-1.5458,-1.8688,1.1371;-.4316,-1.7481,2.4898;-.2184,.0004,1.125;.5724,2.2856,.585;1.0781,3.072,1.1655;.1235,2.7883,-.2883;-.5328,1.5372,1.4096;-.4332,1.7504,2.4887;-1.5453,1.8694,1.1341;-1.662,0,-.5484; 1.1102446 0.5332691 0.4521915 -14.51838 -10.38557 -10.38556 -10.36518 -10.34669 -10.34668 -10.32133 -10.32131 -10.26997 -10.26992 -6.87890 -6.82955 -4.89705 -4.88861 -4.88847 -1.93212 -1.92935 -1.92934 -1.92190 -1.92187 -1.10986 -0.94306 -0.94275 -0.85707 -0.84235 -0.79980 -0.74276 -0.73387 -0.70516 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1.53401 1.55623 1.59682 1.62305 1.68321 1.68901 1.69195 1.73014 1.73432 1.75319 1.76928 1.79323 1.80755 1.82089 1.82371 1.84041 1.84598 1.85842 1.86291 1.87334 1.89236 1.91641 1.91947 1.94198 1.95805 1.98401 2.01261 2.01395 2.01642 2.02580 2.05623 2.05812 2.09108 2.10855 2.13123 2.13183 2.17274 2.18742 2.20566 2.22364 2.23945 2.24799 2.27734 2.28731 2.35633 2.37237 2.40116 2.41201 2.41680 2.45363 2.46331 2.47774 2.47914 2.50174 2.53298 2.66460 2.66995 2.70733 2.71370 2.74512 2.76043 2.76575 2.77089 2.78330 2.81471 2.86151 2.87525 2.90200 2.96100 2.98573 3.02233 3.05067 3.07420 3.09328 3.13019 3.13766 3.15659 3.16789 3.39125 3.64487 19.00801 19.18469 19.49380 56.83100 1-A. 6.9048 -0.0001 0.6719 6.9374 -85.2072 -83.2863 -94.9518 0.0004 -5.7035 0.0001 2.6079 4.5288 -7.1367 0.0004 -5.7035 0.0001 -24.4150 -0.0076 -28.5573 -10.3958 -0.0031 -26.0016 -23.8083 0.0046 -11.6573 0.0059 -1646.7920 -945.4440 -487.6292 -0.0035 -40.6602 0.0064 -0.0054 47.4792 0.0194 -428.4144 -372.6530 -249.2993 0.0049 8.9839 0.0056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:-.4564,1.1952,.123;-1.8283,1.2237,-.1011;-2.5028,.0001,-.1918;-1.8284,-1.2235,-.1012;-.4565,-1.1952,.1229;.1158,0,.2754;-3.5793,.0002,-.3776;-2.3547,2.1692,-.233;-2.355,-2.169,-.2331;.6216,-2.2497,.1697;.3919,-3.0861,-.5073;.6591,-2.6592,1.1949;1.9406,-1.4849,-.1476;2.8155,-2.0141,.2508;2.0611,-1.4213,-1.2444;1.6617,-.0001,.4554;.6218,2.2496,.1699;.3923,3.0861,-.5071;.6594,2.659,1.1951;1.9408,1.4847,-.1474;2.0613,1.4212,-1.2443;2.8158,2.0138,.251;2.0251,-.0002,2.759; 0.000000 1.390375 0.000000 2.390583 1.400084 0.000000 2.789784 2.447205 1.400084 0.000000 2.390381 2.789784 2.390583 1.390375 0.000000 1.333858 2.327809 2.659894 2.327809 1.333858 0.000000 3.380992 2.153923 1.092450 2.153923 3.380992 3.752332 0.000000 2.163103 1.090191 2.174528 3.435835 3.879298 3.326770 2.495034 0.000000 3.879298 3.435835 2.174528 1.090191 2.163103 3.326770 2.495034 4.338193 0.000000 3.609948 4.259094 3.867052 2.670031 1.508833 2.308271 4.796777 5.342990 3.004751 0.000000 4.409835 4.865069 4.243102 2.926480 2.166278 3.195741 5.031195 5.936154 2.908914 1.100304 0.000000 4.153270 4.789970 4.358033 3.151043 2.130050 2.865639 5.244945 5.868192 3.371092 1.104524 1.775128 0.000000 3.605795 4.641459 4.685162 3.778355 2.429676 2.390324 5.720800 5.639992 4.350505 1.557378 2.256445 2.196182 0.000000 4.584934 5.672075 5.704162 4.723919 3.375422 3.368355 6.733962 6.668267 5.195392 2.208065 2.756388 2.440790 1.097404 0.000000 3.879943 4.840518 4.894645 4.058866 2.873892 2.848524 5.880992 5.780522 4.591628 2.181340 2.469979 3.073735 1.105267 1.776571 0.000000 2.454744 3.740019 4.214487 3.740019 2.454744 1.556395 5.306815 4.616461 4.616461 2.494844 3.473113 2.936435 1.626636 2.330088 2.251394 0.000000 1.508833 2.670032 3.867052 4.259094 3.609948 2.308271 4.796777 3.004751 5.342990 4.499343 5.383443 5.014818 3.973234 4.795657 4.188999 2.494844 0.000000 2.166279 2.926481 4.243104 4.865071 4.409837 3.195742 5.031197 2.908915 5.936156 5.383445 6.172191 5.998005 4.839460 5.697233 4.862652 3.473114 1.100304 0.000000 2.130049 3.151044 4.358032 4.789968 4.153267 2.865636 5.244945 3.371095 5.868189 5.014815 5.998000 5.318202 4.540488 5.232443 4.956301 2.936431 1.104524 1.775129 0.000000 2.429675 3.778355 4.685162 4.641459 3.605794 2.390324 5.720800 4.350505 5.639992 3.973234 4.839458 4.540491 2.969581 3.628413 3.108489 1.626636 1.557378 2.256445 2.196181 0.000000 2.873890 4.058864 4.894643 4.840515 3.879940 2.848522 5.880990 4.591625 5.780519 4.188996 4.862646 4.956301 3.108487 3.821713 2.842516 2.251392 2.181341 2.469982 3.073735 1.105267 0.000000 3.375422 4.723919 5.704162 5.672076 4.584935 3.368356 6.733962 5.195392 6.668267 4.795658 5.697232 5.232449 3.628414 4.027872 3.821714 2.330089 2.208065 2.756386 2.440790 1.097404 1.776571 0.000000 3.812480 4.952441 5.404457 4.952439 3.812479 3.132680 6.422394 5.730688 5.730686 3.705968 4.781047 3.373768 3.264880 3.312335 4.248291 2.332038 3.705969 4.781048 3.373765 3.264882 4.248292 3.312339 0.000000 C9H11BIN 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 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:1.6431,1.1952,-.0186;2.8511,1.2236,-.7065;3.4326,0,-1.0599;2.8511,-1.2236,-.7065;1.6431,-1.1952,-.0186;1.1023,0,.2225;4.3868,0,-1.5919;3.3435,2.1691,-.9348;3.3435,-2.1691,-.9348;.7751,-2.2497,.6226;1.3791,-3.0861,1.0049;.1015,-2.6591,-.1512;-.0514,-1.4848,1.6983;-.9824,-2.0139,1.9384;.5442,-1.4213,2.6272;-.2134,0,1.0541;.7751,2.2497,.6226;1.3791,3.0861,1.0049;.1015,2.6591,-.1512;-.0514,1.4848,1.6983;.5442,1.4213,2.6272;-.9824,2.0139,1.9384;-1.9437,0,-.5094; 1.0630687 0.4484281 0.4039325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 1 2.71656955e+00 -3.29846054e-05 2.64356096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 7 1 1 1 6 1 1 6 1 1 5 6 1 1 6 1 1 53 0.041103899 -0.034477153 -0.000021658 -0.029359682 -0.012768068 0.000421250 0.027807696 -0.000009181 0.001544897 -0.029364556 0.012779591 0.000420856 0.041123180 0.034468243 -0.000021753 -0.114586202 -0.000009030 -0.024780560 -0.000470327 -0.000000945 -0.000449330 -0.000029684 -0.000771973 0.000136544 -0.000031258 0.000770817 0.000134715 0.001882574 -0.001061618 -0.003718151 -0.002139934 0.000367679 -0.000094922 -0.001751752 0.002311113 0.000768243 0.005866097 -0.021781492 -0.048774730 -0.004997974 -0.000277064 -0.008973244 -0.003498564 -0.008632559 -0.004896770 0.067365800 -0.000036976 0.054566215 0.001913133 0.001061106 -0.003706541 -0.002144364 -0.000363489 -0.000096473 -0.001750346 -0.002306715 0.000766644 0.005915012 0.021860815 -0.048656877 -0.003506458 0.008602679 -0.004919533 -0.005000760 0.000331414 -0.009048817 0.005654470 -0.000057194 0.099399994 0.114586202 0.025826666 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -726.609232207280 -726.609232542893 -0.000000335613 -726.609232565719 -0.000000022825 -726.609232566964 -0.000000001245 -726.609232567646 -0.000000000682 -726.609232567655 -0.000000000009 -726.609232567674 -0.000000000019 -726.609232568 7 5.373978155349e+02 -3.317949502670e+03 1.206493894278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572734776 LenY= 1572672831 Requested convergence on RMS density matrix=1.00D-08 within 32 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/CompChem/Gaussian/g16/l716.exe) PT3549.700S Fri Sep 6 09:37:14 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 C C C C C N H H H C H H C H H B C H H C H H I 0.055647 -0.070706 0.048583 -0.070725 0.055728 -0.050248 0.053977 0.039365 0.039366 0.056714 0.052635 0.076296 -0.114362 0.078897 0.025793 -0.158450 0.056750 0.052670 0.076242 -0.114444 0.025815 0.078957 -0.294500 -0.00000 -14.51189 -10.38290 -10.38289 -10.35955 -10.34393 -10.34392 -10.31823 -10.31821 -10.27307 -10.27302 -6.89310 -6.85648 -4.91085 -4.90267 -4.90261 -1.94510 -1.94260 -1.94255 -1.93554 -1.93554 -1.11862 -0.94557 -0.94305 -0.85929 -0.83897 -0.78269 -0.75086 -0.72401 -0.70556 -0.70031 -0.65407 -0.61460 -0.58464 -0.57931 -0.54947 -0.54549 -0.53529 -0.50518 -0.48962 -0.48089 -0.45458 -0.45355 -0.44786 -0.43365 -0.42261 -0.40772 -0.38002 -0.36041 -0.32063 -0.28875 -0.28756 -0.00703 0.01999 0.12257 0.12862 0.14616 0.15544 0.15837 0.17232 0.17695 0.19736 0.20187 0.21029 0.22354 0.22576 0.24205 0.24648 0.26210 0.26411 0.28388 0.29997 0.31795 0.32396 0.34717 0.35632 0.36427 0.38514 0.38544 0.43153 0.43908 0.44950 0.45333 0.46707 0.49670 0.50402 0.50440 0.51428 0.52140 0.52256 0.53003 0.53530 0.55173 0.56226 0.56234 0.57603 0.58697 0.61396 0.61520 0.63608 0.64939 0.66112 0.68044 0.69182 0.69439 0.70504 0.71504 0.71649 0.72012 0.72643 0.74717 0.74900 0.75047 0.76121 0.76384 0.76494 0.76888 0.77473 0.78123 0.79773 0.81100 0.81489 0.81904 0.85377 0.86637 0.87523 0.92044 0.92091 0.93573 0.97936 1.00399 1.00955 1.03168 1.09544 1.11103 1.12778 1.17552 1.17910 1.21138 1.24028 1.26012 1.28421 1.30741 1.30975 1.32502 1.34330 1.36392 1.39927 1.42038 1.44470 1.47454 1.48733 1.49799 1.54940 1.59658 1.62657 1.65465 1.68843 1.69651 1.71496 1.75089 1.75337 1.77084 1.79305 1.79900 1.80625 1.82610 1.83905 1.85929 1.86168 1.87102 1.87147 1.90232 1.90730 1.90990 1.91845 1.94887 1.94897 1.98184 1.98239 2.00642 2.01209 2.03184 2.07834 2.07905 2.09717 2.12291 2.12530 2.14716 2.18017 2.18958 2.20264 2.22730 2.27258 2.29520 2.29973 2.32283 2.33644 2.39949 2.40781 2.45110 2.45780 2.47488 2.48410 2.50414 2.51889 2.55754 2.61568 2.64795 2.67139 2.68552 2.69708 2.73942 2.75904 2.76321 2.79447 2.83934 2.86696 2.89261 2.89728 2.93229 2.96222 3.02361 3.08008 3.08248 3.09467 3.12773 3.12998 3.17924 3.20318 3.41587 3.69535 18.90217 18.96280 19.17901 56.70560 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 C C C C C N H H H C H H C H H B C H H C H H I 0.017816 -0.063844 0.054533 -0.063844 0.017816 -0.086600 0.050595 0.037371 0.037371 0.036647 0.042739 0.078900 -0.058006 0.049907 0.034404 -0.102583 0.036647 0.042739 0.078901 -0.058005 0.034404 0.049907 -0.267814 -0.00000 2.76586350e+00 -8.87205368e-07 -3.00364627e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0301 -0.0000 -0.0763 7.0305 -85.9005 -84.1565 -93.5668 -0.0000 -5.2835 0.0000 1.9741 3.7181 -5.6922 -0.0000 -5.2835 0.0000 -36.9103 -0.0000 -27.9036 -14.3443 -0.0000 -30.0440 -27.6298 -0.0000 -10.6108 -0.0000 -1871.5386 -915.6483 -588.5775 0.0000 -38.2322 -0.0000 0.0000 50.8699 -0.0000 -455.4991 -410.2397 -258.1458 0.0000 6.2889 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -726.6092326 5.24E-9 1.825E-5 3.0569302,2.7642818,-5.8212119,-0.0000887,1.9613255,0.000204 C01 [X(C9H11B1I1N1)] -2.1702303 0.0001923 -1.7149354 -0.000023772 -0.000019979 -0.000003470 -0.000003231 -0.000012593 -0.000004134 -0.000001723 0.000000000 0.000025442 -0.000003255 0.000012627 -0.000004131 -0.000023775 0.000019915 -0.000003488 0.000032640 0.000000007 -0.000014026 0.000002428 0.000000003 -0.000001937 0.000006672 0.000003458 -0.000001922 0.000006686 -0.000003461 -0.000001938 0.000024383 -0.000003336 0.000029679 -0.000002760 -0.000001768 -0.000008409 -0.000002920 -0.000003552 -0.000008992 0.000032218 -0.000044917 -0.000019584 -0.000005199 0.000005407 -0.000006969 -0.000001838 0.000004300 0.000000993 -0.000082758 -0.000000183 0.000035412 0.000024430 0.000003298 0.000029964 -0.000002777 0.000001770 -0.000008483 -0.000002970 0.000003628 -0.000009105 0.000032230 0.000044963 -0.000019759 -0.000001823 -0.000004175 0.000001017 -0.000005195 -0.000005469 -0.000006954 0.000002308 0.000000056 0.000000792 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:-.4564,1.1952,.123;-1.8283,1.2237,-.1011;-2.5028,.0001,-.1918;-1.8284,-1.2235,-.1012;-.4565,-1.1952,.1229;.1158,0,.2754;-3.5793,.0002,-.3776;-2.3547,2.1692,-.233;-2.3549,-2.169,-.2331;.6216,-2.2497,.1697;.3919,-3.0861,-.5073;.6591,-2.6592,1.1949;1.9406,-1.4849,-.1476;2.8155,-2.0141,.2508;2.0611,-1.4213,-1.2444;1.6617,-.0001,.4554;.6218,2.2496,.1699;.3923,3.0861,-.5071;.6594,2.659,1.1951;1.9408,1.4847,-.1474;2.0613,1.4212,-1.2443;2.8158,2.0138,.251;2.0251,-.0002,2.759; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 63 C1[X(C9H11BIN)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:-.4564,1.1952,.123;-1.8283,1.2237,-.1011;-2.5028,.0001,-.1918;-1.8284,-1.2235,-.1012;-.4565,-1.1952,.1229;.1158,0,.2754;-3.5793,.0002,-.3776;-2.3547,2.1692,-.233;-2.355,-2.169,-.2331;.6216,-2.2497,.1697;.3919,-3.0861,-.5073;.6591,-2.6592,1.1949;1.9406,-1.4849,-.1476;2.8155,-2.0141,.2508;2.0611,-1.4213,-1.2444;1.6617,-.0001,.4554;.6218,2.2496,.1699;.3923,3.0861,-.5071;.6594,2.659,1.1951;1.9408,1.4847,-.1474;2.0613,1.4212,-1.2443;2.8158,2.0138,.251;2.0251,-.0002,2.759; coments 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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_I.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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 23 18 19 20 21 22 1.3904 1.3339 1.5088 1.4001 1.0902 1.4001 1.0924 1.3904 1.0902 1.3339 1.5088 1.5564 1.1003 1.1045 1.5574 1.0974 1.1053 1.6266 1.6266 2.332 1.1003 1.1045 1.5574 1.1053 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 6 13 13 20 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 23 20 23 23 18 19 20 19 20 20 17 21 22 21 22 22 117.3902 134.0908 108.4274 117.8955 120.9117 121.1656 121.8417 119.0568 119.0568 117.8954 121.1656 120.9117 117.3902 134.0908 108.4274 127.2847 116.0629 116.0629 111.2888 108.1913 104.8103 107.2416 115.1303 110.0205 111.3753 108.8309 103.1526 107.5205 116.2506 109.5158 97.3224 97.3224 105.6065 131.79 109.8415 109.8416 111.2889 108.1913 104.8103 107.2416 115.1303 110.0204 103.1526 109.5157 116.2507 108.831 111.3753 107.5205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 11 11 11 12 12 12 10 10 10 14 14 14 15 15 15 6 6 6 13 13 13 23 23 23 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 23 13 20 23 14 15 16 14 15 16 14 15 16 6 20 23 6 20 23 6 20 23 17 21 22 17 21 22 17 21 22 16 21 22 16 21 22 16 21 22 -1.9153 179.9606 174.1331 -3.991 6.3439 177.1317 -170.6656 0.1223 -31.0671 86.5067 -156.1297 145.235 -97.1911 20.1725 -1.8457 -179.3889 176.2733 -1.2698 1.8457 -176.2733 179.3889 1.2698 1.9154 -174.1329 -179.9606 3.9911 -6.3439 -177.1317 170.6655 -0.1224 31.0673 -86.5065 156.1297 -145.2348 97.1914 -20.1724 -152.8947 -18.9537 94.0758 18.9537 152.8948 -94.0757 156.3755 -85.2622 30.9795 -81.0201 37.3422 153.5839 40.2697 158.632 -85.1263 -28.7631 -135.4534 80.7929 -150.9426 102.3672 -41.3866 86.9903 -19.7 -163.4538 28.7631 -86.9902 150.9427 135.4534 19.7001 -102.3671 -80.7928 163.4539 41.3867 -30.9796 85.2619 -156.3757 -153.5841 -37.3426 81.0197 85.1261 -158.6324 -40.2701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00368 0.00371 0.00684 0.01185 0.01515 0.01777 0.02013 0.02035 0.02052 0.02293 0.02480 0.02763 0.03069 0.03362 0.03410 0.03791 0.03956 0.04062 0.04639 0.04825 0.05055 0.05333 0.05762 0.06659 0.07037 0.07295 0.08009 0.08533 0.08599 0.09266 0.10605 0.10765 0.11461 0.12177 0.16370 0.17765 0.18650 0.19635 0.20536 0.20690 0.21757 0.21936 0.24259 0.26311 0.27206 0.28926 0.30186 0.33077 0.33175 0.33555 0.33593 0.34342 0.34360 0.35105 0.35106 0.36459 0.36938 0.37026 0.38910 0.42804 0.49686 0.50857 0.53632 Angle between quadratic step and forces= 65.17 degrees. 1 2 0.00022730 0.00000003 0.00000003 0.00000000 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 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 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 2.62743 2.52063 2.85128 2.64578 2.06016 2.64578 2.06443 2.62743 2.06016 2.52063 2.85128 2.94116 2.07927 2.08725 2.94302 2.07379 2.08865 3.07390 3.07390 4.40691 2.07927 2.08725 2.94302 2.08865 2.07379 2.04885 2.34033 1.89242 2.05766 2.11031 2.11474 2.12654 2.07793 2.07793 2.05766 2.11474 2.11031 2.04885 2.34033 1.89242 2.22154 2.02568 2.02568 1.94236 1.88830 1.82928 1.87172 2.00940 1.92022 1.94387 1.89946 1.80035 1.87659 2.02896 1.91141 1.69860 1.69860 1.84318 2.30017 1.91710 1.91710 1.94236 1.88829 1.82928 1.87172 2.00940 1.92022 1.80035 1.91141 2.02896 1.89946 1.94387 1.87659 -0.03343 3.14091 3.03920 -0.06966 0.11072 3.09153 -2.97868 0.00213 -0.54222 1.50983 -2.72498 2.53483 -1.69631 0.35208 -0.03221 -3.13093 3.07655 -0.02216 0.03221 -3.07655 3.13093 0.02216 0.03343 -3.03919 -3.14090 0.06966 -0.11072 -3.09153 2.97867 -0.00214 0.54223 -1.50982 2.72498 -2.53482 1.69631 -0.35207 -2.66852 -0.33080 1.64193 0.33080 2.66852 -1.64193 2.72927 -1.48811 0.54069 -1.41407 0.65174 2.68054 0.70284 2.76865 -1.48573 -0.50201 -2.36411 1.41010 -2.63444 1.78664 -0.72233 1.51827 -0.34383 -2.85281 0.50201 -1.51826 2.63445 2.36411 0.34383 -1.78664 -1.41010 2.85281 0.72233 -0.54070 1.48810 -2.72927 -2.68055 -0.65175 1.41406 1.48573 -2.76866 -0.70285 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00011 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00026 0.00003 -0.00003 -0.00000 -0.00003 -0.00001 0.00017 0.00017 -0.00005 0.00003 -0.00003 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00007 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00013 0.00006 0.00003 -0.00002 -0.00006 0.00013 0.00007 0.00000 -0.00008 0.00004 0.00005 -0.00010 0.00005 0.00005 0.00006 -0.00017 0.00004 0.00004 -0.00013 0.00006 0.00003 -0.00002 -0.00006 0.00013 -0.00008 -0.00009 0.00005 0.00000 0.00007 0.00004 0.00008 0.00005 0.00017 0.00014 0.00004 0.00040 -0.00004 0.00033 -0.00048 -0.00054 -0.00034 -0.00039 -0.00045 -0.00025 -0.00020 0.00000 -0.00017 0.00003 0.00020 0.00017 -0.00000 -0.00003 -0.00008 -0.00018 -0.00005 -0.00014 -0.00004 -0.00040 0.00004 -0.00033 0.00047 0.00053 0.00034 0.00038 0.00045 0.00025 -0.00009 -0.00023 -0.00016 0.00023 0.00009 0.00016 -0.00010 -0.00001 -0.00015 -0.00028 -0.00019 -0.00033 -0.00025 -0.00016 -0.00030 -0.00004 -0.00010 0.00005 -0.00011 -0.00016 -0.00001 -0.00012 -0.00017 -0.00002 0.00004 0.00012 0.00010 0.00010 0.00017 0.00016 -0.00005 0.00002 0.00001 0.00016 0.00001 0.00010 0.00034 0.00019 0.00028 0.00031 0.00016 0.00025 -0.00001 -0.00001 0.00011 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00026 0.00003 -0.00003 -0.00000 -0.00003 -0.00001 0.00017 0.00017 -0.00005 0.00003 -0.00003 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00007 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00013 0.00006 0.00003 -0.00002 -0.00006 0.00013 0.00007 0.00000 -0.00008 0.00004 0.00005 -0.00010 0.00005 0.00005 0.00006 -0.00017 0.00004 0.00004 -0.00013 0.00006 0.00003 -0.00002 -0.00006 0.00013 -0.00008 -0.00009 0.00005 0.00000 0.00007 0.00004 0.00008 0.00005 0.00017 0.00014 0.00004 0.00040 -0.00004 0.00033 -0.00048 -0.00054 -0.00034 -0.00039 -0.00045 -0.00025 -0.00020 0.00000 -0.00017 0.00003 0.00020 0.00017 -0.00000 -0.00003 -0.00008 -0.00018 -0.00005 -0.00014 -0.00004 -0.00040 0.00004 -0.00033 0.00047 0.00053 0.00034 0.00038 0.00045 0.00025 -0.00009 -0.00023 -0.00016 0.00023 0.00009 0.00016 -0.00010 -0.00001 -0.00015 -0.00028 -0.00019 -0.00033 -0.00025 -0.00016 -0.00030 -0.00004 -0.00010 0.00005 -0.00011 -0.00016 -0.00001 -0.00012 -0.00017 -0.00002 0.00004 0.00012 0.00010 0.00010 0.00017 0.00016 -0.00005 0.00002 0.00001 0.00016 0.00001 0.00010 0.00034 0.00019 0.00028 0.00031 0.00016 0.00025 2.62741 2.52062 2.85139 2.64577 2.06016 2.64577 2.06442 2.62741 2.06016 2.52062 2.85139 2.94090 2.07930 2.08722 2.94302 2.07376 2.08864 3.07407 3.07407 4.40687 2.07930 2.08722 2.94302 2.08864 2.07376 2.04885 2.34033 1.89241 2.05768 2.11024 2.11480 2.12651 2.07794 2.07794 2.05768 2.11480 2.11024 2.04885 2.34033 1.89241 2.22153 2.02571 2.02571 1.94223 1.88836 1.82931 1.87170 2.00934 1.92035 1.94394 1.89946 1.80027 1.87662 2.02901 1.91131 1.69865 1.69865 1.84324 2.30000 1.91713 1.91713 1.94223 1.88836 1.82931 1.87170 2.00934 1.92035 1.80027 1.91131 2.02901 1.89946 1.94394 1.87662 -0.03335 3.14095 3.03937 -0.06952 0.11076 3.09193 -2.97871 0.00246 -0.54270 1.50929 -2.72532 2.53444 -1.69676 0.35182 -0.03241 -3.13093 3.07638 -0.02213 0.03241 -3.07638 3.13093 0.02213 0.03335 -3.03937 -3.14095 0.06952 -0.11076 -3.09193 2.97871 -0.00246 0.54270 -1.50929 2.72532 -2.53444 1.69676 -0.35182 -2.66860 -0.33104 1.64177 0.33104 2.66860 -1.64177 2.72917 -1.48811 0.54054 -1.41434 0.65156 2.68021 0.70259 2.76849 -1.48604 -0.50205 -2.36421 1.41016 -2.63455 1.78648 -0.72234 1.51815 -0.34400 -2.85283 0.50205 -1.51815 2.63455 2.36421 0.34400 -1.78648 -1.41016 2.85283 0.72234 -0.54054 1.48811 -2.72917 -2.68021 -0.65156 1.41434 1.48604 -2.76849 -0.70259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000957 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.703154e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 13 16 16 17 17 17 20 20 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 14 15 16 20 23 18 19 20 21 22 1.3904 1.3339 1.5088 1.4001 1.0902 1.4001 1.0924 1.3904 1.0902 1.3339 1.5088 1.5564 1.1003 1.1045 1.5574 1.0974 1.1053 1.6266 1.6266 2.332 1.1003 1.1045 1.5574 1.1053 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 14 14 15 6 6 6 13 13 20 1 1 1 18 18 19 16 16 16 17 17 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 14 15 16 15 16 16 13 20 23 20 23 23 18 19 20 19 20 20 17 21 22 21 22 22 117.3902 134.0908 108.4274 117.8955 120.9117 121.1656 121.8417 119.0568 119.0568 117.8954 121.1656 120.9117 117.3902 134.0908 108.4274 127.2847 116.0629 116.0629 111.2888 108.1913 104.8103 107.2416 115.1303 110.0205 111.3753 108.8309 103.1526 107.5205 116.2506 109.5158 97.3224 97.3224 105.6065 131.79 109.8415 109.8416 111.2889 108.1913 104.8103 107.2416 115.1303 110.0204 103.1526 109.5157 116.2507 108.831 111.3753 107.5205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 11 11 11 12 12 12 10 10 10 14 14 14 15 15 15 6 6 6 13 13 13 23 23 23 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 23 13 20 23 14 15 16 14 15 16 14 15 16 6 20 23 6 20 23 6 20 23 17 21 22 17 21 22 17 21 22 16 21 22 16 21 22 16 21 -1.9153 179.9606 174.1331 -3.991 6.3439 177.1317 -170.6656 0.1223 -31.0671 86.5067 -156.1297 145.235 -97.1911 20.1725 -1.8457 -179.3889 176.2733 -1.2698 1.8457 -176.2733 179.3889 1.2698 1.9154 -174.1329 -179.9606 3.9911 -6.3439 -177.1317 170.6655 -0.1224 31.0673 -86.5065 156.1297 -145.2348 97.1914 -20.1724 -152.8947 -18.9537 94.0758 18.9537 152.8948 -94.0757 156.3755 -85.2622 30.9795 -81.0201 37.3422 153.5839 40.2697 158.632 -85.1263 -28.7631 -135.4534 80.7929 -150.9426 102.3672 -41.3866 86.9903 -19.7 -163.4538 28.7631 -86.9902 150.9427 135.4534 19.7001 -102.3671 -80.7928 163.4539 41.3867 -30.9796 85.2619 -156.3757 -153.5841 -37.3426 81.0197 85.1261 -158.6324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 248 A 235 A 235 419 248 51 51 847.4671512408 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185909510 0.000000 1.390375 0.000000 2.390583 1.400084 0.000000 2.789784 2.447205 1.400084 0.000000 2.390381 2.789784 2.390583 1.390375 0.000000 1.333858 2.327809 2.659894 2.327809 1.333858 0.000000 3.380992 2.153923 1.092450 2.153923 3.380992 3.752332 0.000000 2.163103 1.090191 2.174528 3.435835 3.879298 3.326770 2.495034 0.000000 3.879298 3.435835 2.174528 1.090191 2.163103 3.326770 2.495034 4.338193 0.000000 3.609948 4.259094 3.867052 2.670031 1.508833 2.308271 4.796777 5.342990 3.004751 0.000000 4.409835 4.865069 4.243102 2.926480 2.166278 3.195741 5.031195 5.936154 2.908914 1.100304 0.000000 4.153270 4.789970 4.358033 3.151043 2.130050 2.865639 5.244945 5.868192 3.371092 1.104524 1.775128 0.000000 3.605795 4.641459 4.685162 3.778355 2.429676 2.390324 5.720800 5.639992 4.350505 1.557378 2.256445 2.196182 0.000000 4.584934 5.672075 5.704162 4.723919 3.375422 3.368355 6.733962 6.668267 5.195392 2.208065 2.756388 2.440790 1.097404 0.000000 3.879943 4.840518 4.894645 4.058866 2.873892 2.848524 5.880992 5.780522 4.591628 2.181340 2.469979 3.073735 1.105267 1.776571 0.000000 2.454744 3.740019 4.214487 3.740019 2.454744 1.556395 5.306815 4.616461 4.616461 2.494844 3.473113 2.936435 1.626636 2.330088 2.251394 0.000000 1.508833 2.670032 3.867052 4.259094 3.609948 2.308271 4.796777 3.004751 5.342990 4.499343 5.383443 5.014818 3.973234 4.795657 4.188999 2.494844 0.000000 2.166279 2.926481 4.243104 4.865071 4.409837 3.195742 5.031197 2.908915 5.936156 5.383445 6.172191 5.998005 4.839460 5.697233 4.862652 3.473114 1.100304 0.000000 2.130049 3.151044 4.358032 4.789968 4.153267 2.865636 5.244945 3.371095 5.868189 5.014815 5.998000 5.318202 4.540488 5.232443 4.956301 2.936431 1.104524 1.775129 0.000000 2.429675 3.778355 4.685162 4.641459 3.605794 2.390324 5.720800 4.350505 5.639992 3.973234 4.839458 4.540491 2.969581 3.628413 3.108489 1.626636 1.557378 2.256445 2.196181 0.000000 2.873890 4.058864 4.894643 4.840515 3.879940 2.848522 5.880990 4.591625 5.780519 4.188996 4.862646 4.956301 3.108487 3.821713 2.842516 2.251392 2.181341 2.469982 3.073735 1.105267 0.000000 3.375422 4.723919 5.704162 5.672076 4.584935 3.368356 6.733962 5.195392 6.668267 4.795658 5.697232 5.232449 3.628414 4.027872 3.821714 2.330089 2.208065 2.756386 2.440790 1.097404 1.776571 0.000000 3.812480 4.952441 5.404457 4.952439 3.812479 3.132680 6.422394 5.730688 5.730686 3.705968 4.781047 3.373768 3.264880 3.312335 4.248291 2.332038 3.705969 4.781048 3.373765 3.264882 4.248292 3.312339 0.000000 C9H11BIN 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 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:1.6431,1.1952,-.0186;2.8511,1.2236,-.7065;3.4326,0,-1.0599;2.8511,-1.2236,-.7065;1.6431,-1.1952,-.0186;1.1023,0,.2225;4.3868,0,-1.5919;3.3435,2.1691,-.9348;3.3435,-2.1691,-.9348;.7751,-2.2497,.6226;1.3791,-3.0861,1.0049;.1015,-2.6591,-.1512;-.0514,-1.4848,1.6983;-.9824,-2.0139,1.9384;.5442,-1.4213,2.6272;-.2134,0,1.0541;.7751,2.2497,.6226;1.3791,3.0861,1.0049;.1015,2.6591,-.1512;-.0514,1.4848,1.6983;.5442,1.4213,2.6272;-.9824,2.0139,1.9384;-1.9437,0,-.5094; 1.0630687 0.4484281 0.4039325 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -726.609232567664 -726.609232568 1 5.373978153462e+02 -3.317949506495e+03 1.206493898291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572734776 LenY= 1572672831 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 6855 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=788505574. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.30D-14 1.39D-09 XBig12= 7.85D+01 4.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.30D-14 1.39D-09 XBig12= 7.54D+00 4.28D-01. 69 vectors produced by pass 2 Test12= 1.30D-14 1.39D-09 XBig12= 1.50D-01 1.20D-01. 69 vectors produced by pass 3 Test12= 1.30D-14 1.39D-09 XBig12= 2.70D-03 7.89D-03. 69 vectors produced by pass 4 Test12= 1.30D-14 1.39D-09 XBig12= 2.57D-05 6.30D-04. 69 vectors produced by pass 5 Test12= 1.30D-14 1.39D-09 XBig12= 1.89D-07 4.80D-05. 64 vectors produced by pass 6 Test12= 1.30D-14 1.39D-09 XBig12= 1.03D-09 4.60D-06. 19 vectors produced by pass 7 Test12= 1.30D-14 1.39D-09 XBig12= 5.42D-12 3.25D-07. 3 vectors produced by pass 8 Test12= 1.30D-14 1.39D-09 XBig12= 2.49D-14 2.21D-08. 1 vectors produced by pass 9 Test12= 1.30D-14 1.39D-09 XBig12= 1.10D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 501 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.477 0.000 137.660 -7.824 0.000 108.792 170.007 0.000 162.415 -5.418 0.000 131.037 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1490.200S Fri Sep 6 09:39:22 2024 -14.51189 -10.38290 -10.38289 -10.35955 -10.34393 -10.34392 -10.31823 -10.31821 -10.27307 -10.27302 -6.89310 -6.85648 -4.91085 -4.90267 -4.90261 -1.94510 -1.94260 -1.94255 -1.93554 -1.93554 -1.11862 -0.94557 -0.94305 -0.85929 -0.83897 -0.78269 -0.75086 -0.72401 -0.70556 -0.70031 -0.65407 -0.61460 -0.58464 -0.57931 -0.54947 -0.54549 -0.53529 -0.50518 -0.48962 -0.48089 -0.45458 -0.45355 -0.44786 -0.43365 -0.42261 -0.40772 -0.38002 -0.36041 -0.32063 -0.28875 -0.28756 -0.00703 0.01999 0.12257 0.12862 0.14616 0.15544 0.15837 0.17232 0.17695 0.19736 0.20187 0.21029 0.22354 0.22576 0.24205 0.24648 0.26210 0.26411 0.28388 0.29997 0.31795 0.32396 0.34717 0.35632 0.36427 0.38514 0.38544 0.43153 0.43908 0.44950 0.45333 0.46707 0.49670 0.50402 0.50440 0.51428 0.52140 0.52256 0.53003 0.53530 0.55173 0.56226 0.56234 0.57603 0.58697 0.61396 0.61520 0.63608 0.64939 0.66112 0.68044 0.69182 0.69439 0.70504 0.71504 0.71649 0.72012 0.72643 0.74717 0.74900 0.75047 0.76121 0.76384 0.76494 0.76888 0.77473 0.78123 0.79773 0.81100 0.81489 0.81904 0.85377 0.86637 0.87523 0.92044 0.92091 0.93573 0.97936 1.00399 1.00955 1.03168 1.09544 1.11103 1.12778 1.17552 1.17910 1.21138 1.24028 1.26012 1.28421 1.30741 1.30975 1.32502 1.34330 1.36392 1.39927 1.42038 1.44470 1.47454 1.48733 1.49799 1.54940 1.59658 1.62657 1.65465 1.68843 1.69651 1.71496 1.75089 1.75337 1.77084 1.79305 1.79900 1.80625 1.82610 1.83905 1.85929 1.86168 1.87102 1.87147 1.90232 1.90730 1.90990 1.91845 1.94887 1.94897 1.98184 1.98239 2.00642 2.01209 2.03184 2.07834 2.07905 2.09717 2.12291 2.12530 2.14716 2.18017 2.18958 2.20264 2.22730 2.27258 2.29520 2.29973 2.32283 2.33644 2.39949 2.40781 2.45110 2.45780 2.47488 2.48410 2.50414 2.51889 2.55754 2.61568 2.64795 2.67139 2.68552 2.69708 2.73942 2.75904 2.76321 2.79447 2.83934 2.86696 2.89261 2.89728 2.93229 2.96222 3.02361 3.08008 3.08248 3.09467 3.12773 3.12998 3.17924 3.20318 3.41587 3.69535 18.90217 18.96280 19.17901 56.70560 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 C C C C C N H H H C H H C H H B C H H C H H I 0.017817 -0.063844 0.054532 -0.063844 0.017817 -0.086600 0.050595 0.037371 0.037371 0.036647 0.042739 0.078900 -0.058006 0.049907 0.034404 -0.102583 0.036647 0.042739 0.078900 -0.058005 0.034404 0.049907 -0.267814 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 16 17 20 23 C C C C C N C C B C C I 0.017817 -0.026473 0.105127 -0.026473 0.017817 -0.086600 0.158286 0.026305 -0.102583 0.158286 0.026305 -0.267814 -0.00000 2.76586334e+00 -8.70901949e-07 -3.00360350e-02 1.58476777e+02 1.11621297e-05 1.37659756e+02 -7.82372749e+00 2.65781163e-06 1.08792078e+02 -11.8955 -0.7158 -0.0003 0.0005 0.0006 4.5527 67.4537 106.6301 165.2191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.4534 106.6280 165.2191 218.6648 229.9217 259.8408 261.4101 393.8823 437.7799 483.3044 518.9625 523.3728 566.7343 569.9982 656.7108 667.2834 727.8038 787.9101 788.5191 807.8544 843.9048 903.5845 942.0505 945.2517 946.2375 958.4288 985.0706 1005.7799 1037.3469 1049.2504 1075.1289 1132.7652 1143.9230 1154.7077 1164.8245 1184.3235 1188.8846 1249.7997 1255.7840 1270.9946 1281.7914 1312.5901 1343.5199 1384.7017 1436.9156 1438.5955 1454.4250 1456.8699 1489.0075 1538.1313 1693.8931 1701.9902 3046.3048 3048.6267 3059.1506 3059.5247 3126.9662 3127.1917 3158.5285 3159.4736 3217.7611 3241.4196 3244.8861 6.7692 4.3402 3.8515 2.9859 2.7798 2.9244 1.8823 2.9967 3.4469 3.1928 2.6492 2.3961 4.9740 5.3166 3.1385 3.3808 2.7159 3.5820 1.8584 1.3420 2.4513 1.4903 1.4478 2.8077 2.3944 2.7450 2.1171 2.4874 1.3545 2.7397 2.0384 1.2741 1.3234 2.1348 1.2858 1.9105 1.3459 1.7693 1.3394 1.2698 1.6773 1.9451 2.5948 3.5680 1.1271 1.0945 1.1215 1.1073 3.1437 3.4868 8.6752 7.7297 1.0707 1.0702 1.0646 1.0645 1.1025 1.1024 1.0970 1.0967 1.0907 1.0950 1.0986 0.0181 0.0291 0.0619 0.0841 0.0866 0.1163 0.0758 0.2739 0.3892 0.4394 0.4204 0.3867 0.9413 1.0177 0.7975 0.8869 0.8476 1.3102 0.6808 0.5160 1.0286 0.7169 0.7570 1.4781 1.2631 1.4856 1.2104 1.4825 0.8588 1.7771 1.3882 0.9632 1.0203 1.6771 1.0279 1.5789 1.1208 1.6283 1.2445 1.2086 1.6236 1.9745 2.7595 4.0307 1.3711 1.3346 1.3978 1.3847 4.1067 4.8602 14.6657 13.1925 5.8539 5.8605 5.8697 5.8706 6.3517 6.3516 6.4480 6.4504 6.6538 6.7783 6.8151 0.8233 0.2619 4.3953 0.1472 0.9165 1.4949 0.7570 18.0300 0.3883 8.9818 4.8803 0.0068 0.0226 19.8487 0.3620 0.2716 26.5739 1.1169 1.1293 34.7091 77.1109 0.0086 0.7328 23.3959 0.3358 1.7452 54.2233 0.9747 0.0286 8.8314 0.0108 1.1630 23.3983 18.3503 0.7667 35.6263 17.9381 6.4354 9.7026 1.9609 18.7488 20.7945 0.1160 2.6912 8.5590 6.2871 32.0449 4.1715 2.7458 53.3806 53.4759 71.1927 0.4793 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AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:-.4564,1.1952,.123;-1.8283,1.2237,-.1011;-2.5028,.0001,-.1918;-1.8284,-1.2235,-.1012;-.4565,-1.1952,.1229;.1158,0,.2754;-3.5793,.0002,-.3776;-2.3547,2.1692,-.233;-2.355,-2.169,-.2331;.6216,-2.2497,.1697;.3919,-3.0861,-.5073;.6591,-2.6592,1.1949;1.9406,-1.4849,-.1476;2.8155,-2.0141,.2508;2.0611,-1.4213,-1.2444;1.6617,-.0001,.4554;.6218,2.2496,.1699;.3923,3.0861,-.5071;.6594,2.659,1.1951;1.9408,1.4847,-.1474;2.0613,1.4212,-1.2443;2.8158,2.0138,.251;2.0251,-.0002,2.759; chk=63_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 545 A 545 857 620 51 51 847.4671512408 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185909510 0.000000 1.390375 0.000000 2.390583 1.400084 0.000000 2.789784 2.447205 1.400084 0.000000 2.390381 2.789784 2.390583 1.390375 0.000000 1.333858 2.327809 2.659894 2.327809 1.333858 0.000000 3.380992 2.153923 1.092450 2.153923 3.380992 3.752332 0.000000 2.163103 1.090191 2.174528 3.435835 3.879298 3.326770 2.495034 0.000000 3.879298 3.435835 2.174528 1.090191 2.163103 3.326770 2.495034 4.338193 0.000000 3.609948 4.259094 3.867052 2.670031 1.508833 2.308271 4.796777 5.342990 3.004751 0.000000 4.409835 4.865069 4.243102 2.926480 2.166278 3.195741 5.031195 5.936154 2.908914 1.100304 0.000000 4.153270 4.789970 4.358033 3.151043 2.130050 2.865639 5.244945 5.868192 3.371092 1.104524 1.775128 0.000000 3.605795 4.641459 4.685162 3.778355 2.429676 2.390324 5.720800 5.639992 4.350505 1.557378 2.256445 2.196182 0.000000 4.584934 5.672075 5.704162 4.723919 3.375422 3.368355 6.733962 6.668267 5.195392 2.208065 2.756388 2.440790 1.097404 0.000000 3.879943 4.840518 4.894645 4.058866 2.873892 2.848524 5.880992 5.780522 4.591628 2.181340 2.469979 3.073735 1.105267 1.776571 0.000000 2.454744 3.740019 4.214487 3.740019 2.454744 1.556395 5.306815 4.616461 4.616461 2.494844 3.473113 2.936435 1.626636 2.330088 2.251394 0.000000 1.508833 2.670032 3.867052 4.259094 3.609948 2.308271 4.796777 3.004751 5.342990 4.499343 5.383443 5.014818 3.973234 4.795657 4.188999 2.494844 0.000000 2.166279 2.926481 4.243104 4.865071 4.409837 3.195742 5.031197 2.908915 5.936156 5.383445 6.172191 5.998005 4.839460 5.697233 4.862652 3.473114 1.100304 0.000000 2.130049 3.151044 4.358032 4.789968 4.153267 2.865636 5.244945 3.371095 5.868189 5.014815 5.998000 5.318202 4.540488 5.232443 4.956301 2.936431 1.104524 1.775129 0.000000 2.429675 3.778355 4.685162 4.641459 3.605794 2.390324 5.720800 4.350505 5.639992 3.973234 4.839458 4.540491 2.969581 3.628413 3.108489 1.626636 1.557378 2.256445 2.196181 0.000000 2.873890 4.058864 4.894643 4.840515 3.879940 2.848522 5.880990 4.591625 5.780519 4.188996 4.862646 4.956301 3.108487 3.821713 2.842516 2.251392 2.181341 2.469982 3.073735 1.105267 0.000000 3.375422 4.723919 5.704162 5.672076 4.584935 3.368356 6.733962 5.195392 6.668267 4.795658 5.697232 5.232449 3.628414 4.027872 3.821714 2.330089 2.208065 2.756386 2.440790 1.097404 1.776571 0.000000 3.812480 4.952441 5.404457 4.952439 3.812479 3.132680 6.422394 5.730688 5.730686 3.705968 4.781047 3.373768 3.264880 3.312335 4.248291 2.332038 3.705969 4.781048 3.373765 3.264882 4.248292 3.312339 0.000000 C9H11BIN 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 0 259.81847 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,23,6/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,8.3,9.3,10.4/rA:23nC3C3C3C3C3NHHHCHHCHHB4CHHCHHI/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;s16;/rC:1.6431,1.1952,-.0186;2.8511,1.2236,-.7065;3.4326,0,-1.0599;2.8511,-1.2236,-.7065;1.6431,-1.1952,-.0186;1.1023,0,.2225;4.3868,0,-1.5919;3.3435,2.1691,-.9348;3.3435,-2.1691,-.9348;.7751,-2.2497,.6226;1.3791,-3.0861,1.0049;.1015,-2.6591,-.1512;-.0514,-1.4848,1.6983;-.9824,-2.0139,1.9384;.5442,-1.4213,2.6272;-.2134,0,1.0541;.7751,2.2497,.6226;1.3791,3.0861,1.0049;.1015,2.6591,-.1512;-.0514,1.4848,1.6983;.5442,1.4213,2.6272;-.9824,2.0139,1.9384;-1.9437,0,-.5094; 1.0630687 0.4484281 0.4039325 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -726.850692910292 -726.957402804508 -0.106709894216 -727.067681147456 -0.110278342948 -727.067882601318 -0.000201453862 -727.067943360298 -0.000060758980 -727.067953343997 -0.000009983699 -727.067953598509 -0.000000254513 -727.067953634422 -0.000000035912 -727.067953639745 -0.000000005323 -727.067953640512 -0.000000000767 -727.067953640652 -0.000000000140 -727.067953640650 0.000000000002 -727.067953641 12 5.402910879765e+02 -3.321750147881e+03 1.206942545974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572081884 LenY= 1571696864 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT2366.100S Fri Sep 6 09:42:46 2024 -14.50033 -10.37079 -10.37077 -10.34594 -10.33009 -10.33008 -10.30643 -10.30643 -10.26205 -10.26204 -6.89678 -6.84943 -4.91271 -4.90686 -4.90675 -1.94751 -1.94571 -1.94563 -1.94054 -1.94054 -1.12361 -0.95002 -0.94749 -0.86598 -0.84448 -0.78745 -0.75408 -0.72855 -0.71072 -0.70544 -0.65490 -0.61273 -0.58434 -0.57816 -0.55173 -0.54543 -0.53402 -0.50551 -0.48982 -0.47896 -0.45508 -0.45331 -0.44757 -0.43522 -0.42222 -0.40772 -0.38084 -0.35872 -0.32270 -0.29418 -0.29296 -0.00806 0.01827 0.10157 0.11130 0.11332 0.12781 0.13392 0.13790 0.15001 0.15858 0.17090 0.17256 0.17936 0.18454 0.19341 0.20563 0.21530 0.21646 0.22716 0.22895 0.23840 0.24446 0.25237 0.25731 0.26959 0.27215 0.27644 0.28346 0.28830 0.29529 0.29970 0.30378 0.31049 0.31569 0.32633 0.33351 0.33359 0.35282 0.36520 0.36813 0.37460 0.39089 0.40042 0.40340 0.41523 0.43297 0.43448 0.44019 0.44588 0.45112 0.45776 0.46362 0.46735 0.48167 0.48442 0.48542 0.49190 0.49318 0.49983 0.50643 0.50705 0.50916 0.51759 0.52642 0.53161 0.53881 0.53923 0.54316 0.56508 0.56771 0.58369 0.58410 0.59202 0.60908 0.61745 0.61879 0.65597 0.66069 0.66232 0.67695 0.68498 0.69305 0.70131 0.72752 0.72982 0.73640 0.74042 0.75323 0.75770 0.77507 0.78596 0.80265 0.80328 0.82175 0.82886 0.83633 0.84195 0.86220 0.88835 0.88995 0.90293 0.91221 0.91664 0.91822 0.91950 0.95047 0.95218 0.95963 0.96552 0.97727 0.99832 1.00191 1.01638 1.02436 1.02552 1.02934 1.04562 1.05708 1.06012 1.06943 1.08083 1.09110 1.09382 1.09661 1.10986 1.12302 1.13847 1.14289 1.14768 1.16679 1.16826 1.18694 1.19394 1.20461 1.20877 1.21796 1.22327 1.23776 1.25330 1.25936 1.26923 1.28094 1.28694 1.30437 1.31027 1.31998 1.32873 1.33540 1.34331 1.34599 1.34802 1.36872 1.37002 1.39047 1.39110 1.39967 1.41486 1.42303 1.42418 1.44212 1.44473 1.46747 1.46795 1.47889 1.48074 1.48661 1.50293 1.50657 1.51795 1.52387 1.52519 1.55037 1.57501 1.57929 1.58801 1.59712 1.60484 1.60818 1.62165 1.62654 1.64103 1.64876 1.65392 1.68529 1.69767 1.70995 1.71017 1.71927 1.72389 1.73184 1.75610 1.76181 1.78821 1.80241 1.81550 1.81964 1.82533 1.82822 1.84758 1.85798 1.87418 1.88042 1.92190 1.92616 1.94706 1.95802 1.98956 2.00584 2.02422 2.03788 2.09587 2.09768 2.10196 2.11244 2.13900 2.16535 2.18706 2.20284 2.21700 2.23865 2.26851 2.29178 2.32392 2.32633 2.34252 2.35378 2.35637 2.38530 2.38814 2.40738 2.42833 2.43760 2.44783 2.49028 2.52068 2.53115 2.54683 2.55149 2.59306 2.61268 2.61935 2.62931 2.66724 2.66741 2.67987 2.68347 2.70689 2.72715 2.72845 2.74248 2.76666 2.77499 2.79417 2.81012 2.81686 2.83286 2.84819 2.85683 2.86503 2.87425 2.88569 2.89564 2.92777 2.95533 2.95726 2.96258 2.98267 3.00701 3.01547 3.02002 3.02898 3.04317 3.05422 3.06699 3.06860 3.09687 3.09886 3.10949 3.12844 3.14497 3.16589 3.16881 3.17431 3.19662 3.19878 3.20227 3.20351 3.20796 3.22390 3.22686 3.22951 3.23742 3.24222 3.25018 3.26227 3.26481 3.27887 3.28906 3.29183 3.30740 3.31296 3.31380 3.32816 3.33716 3.34466 3.34905 3.35894 3.35993 3.37715 3.40807 3.41119 3.41483 3.42107 3.44848 3.45396 3.45988 3.46299 3.47727 3.49899 3.51294 3.52843 3.52945 3.54761 3.54772 3.55799 3.56561 3.59623 3.60638 3.61070 3.61296 3.63694 3.64890 3.66259 3.67937 3.69166 3.70234 3.70934 3.71286 3.72974 3.73506 3.74138 3.75440 3.76456 3.77734 3.79394 3.79469 3.81132 3.81835 3.82441 3.84416 3.86592 3.86879 3.87309 3.89823 3.91328 3.91873 3.93419 3.94844 3.96954 3.98563 3.99131 4.00447 4.01747 4.03034 4.03179 4.05069 4.06016 4.07404 4.08996 4.09974 4.10502 4.13187 4.15724 4.16021 4.16848 4.18419 4.19520 4.20236 4.20928 4.23183 4.24200 4.24866 4.25265 4.26051 4.27127 4.28622 4.32100 4.33344 4.33867 4.34420 4.34965 4.36626 4.36686 4.38138 4.39156 4.41835 4.44804 4.45778 4.46642 4.47609 4.48545 4.49002 4.52230 4.53149 4.56254 4.57933 4.60357 4.60928 4.63160 4.64603 4.66342 4.67241 4.69851 4.71141 4.73262 4.73753 4.77253 4.78782 4.80749 4.82029 4.82856 4.84328 4.85858 4.89064 4.91321 4.91950 4.93627 4.95504 4.97242 4.99635 4.99664 5.03110 5.05083 5.07949 5.08585 5.11401 5.11800 5.16814 5.17821 5.19825 5.23363 5.26540 5.26618 5.28039 5.28507 5.31345 5.31462 5.33909 5.34432 5.38329 5.38905 5.39448 5.41717 5.43168 5.46833 5.48093 5.49633 5.52047 5.53665 5.55905 5.56694 5.59061 5.61498 5.61952 5.70089 5.71581 5.73733 5.75903 5.76101 5.78879 5.87694 5.90006 5.98157 6.07419 6.16292 6.23816 6.38876 6.58288 15.23370 23.05155 23.18803 23.18892 23.37821 23.43762 23.46261 23.51991 23.58437 23.79292 33.28163 34.87447 34.91977 35.11705 43.11907 119.82632 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 C C C C C N H H H C H H C H H B C H H C H H I 0.070623 -0.138849 -0.039107 -0.138850 0.070623 0.037566 0.131563 0.126053 0.126053 -0.081950 0.085503 0.108348 -0.258024 0.087689 0.077390 -0.016881 -0.081950 0.085502 0.108348 -0.258023 0.077390 0.087689 -0.266707 -0.00000 7.0189 -0.0000 0.1273 7.0201 -86.6959 -84.5295 -94.0114 -0.0000 -5.6234 0.0000 1.7164 3.8828 -5.5991 -0.0000 -5.6234 0.0000 -33.3909 -0.0000 -26.4971 -12.9876 -0.0000 -29.5666 -26.5202 -0.0000 -10.3705 -0.0000 -1894.7182 -925.7425 -599.7760 0.0000 -44.1866 -0.0000 0.0001 49.6379 -0.0000 -459.1515 -414.3314 -262.7671 0.0000 5.5602 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 BPR 2024-09-06T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-727.0679536 RMSD=6.092e-09 Dipole=-2.1164478,0.0001915,-1.7744988 Quadrupole=3.2153525,2.8867523,-6.1021048,-0.000084,1.7807424,0.0002295 PG=C01 [X(C9H11B1I1N1)] 0 -0.4563961765 1.1952022918 0.123032687 0 -1.8282846819 1.2237032047 -0.1011360544 0 -2.5027671055 0.0001437397 -0.1917503579 0 -1.8284287112 -1.2235017692 -0.1012263187 0 -0.4565367899 -1.1951788201 0.1229440849 0 0.1157872686 -0.0000276193 0.2753778388 0 -3.5792880455 0.0002139356 -0.3776238623 0 -2.3546943608 2.1692330588 -0.232978735 0 -2.354949804 -2.1689598935 -0.2331385242 0 0.6215728288 -2.2497249966 0.1697460184 0 0.3919485035 -3.08610887 -0.507308741 0 0.6591336824 -2.6591971278 1.1948778895 0 1.9405880447 -1.4849098121 -0.1475601861 0 2.8155354756 -2.0141210825 0.2508090117 0 2.0610971132 -1.4213449395 -1.2443975135 0 1.6617328134 -0.0001251872 0.4554314651 0 0.6218377262 2.2496177365 0.1699147872 0 0.3923122319 3.0860818804 -0.5070741147 0 0.6594478465 2.6590045691 1.1950791343 0 1.9407625058 1.4846710533 -0.1474496366 0 2.0612621715 1.4211713899 -1.2442918619 0 2.8157727057 2.0137505933 0.2509567133 0 2.0250665873 -0.0002343353 2.7589915259