Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 50 51 256 (5D, 7F) def2SVP 72 72 C1[X(C8H12BN4O)] C1[X(C8H12BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 178.9228 0 2 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.4125,2.6135,.0236;-1.0945,2.8395,-.1902;-3.2104,3.3416,.1521;-.5802,3.7951,-.2663;-1.3852,.5459,-.1479;1.8945,.2548,1.9759;.8213,.2126,1.7711;2.2407,.2203,3.0088;2.7873,.3502,.9951;3.8685,.3998,1.1737;2.4192,.3744,-.3186;3.4429,.6023,-1.2585;4.225,-.1734,-1.1966;2.9812,.5645,-2.2525;3.9047,1.5935,-1.1152;-1.1006,-.9386,-.1677;-1.2627,-3.2062,.0632;.0105,-2.9238,-.2899;-1.7333,-4.1677,.2483;.8442,-3.5989,-.4628;.1168,-1.5605,-.4864;-1.9883,-2.0109,.072;.9893,-1.0447,-.5304;-2.7605,-1.8867,.7153;-.4303,1.6235,-.305;-2.6414,1.2387,.0651; /usr/local/CompChem/Gaussian/g16/g16 Output=27_OMe_a.log chk=27_OMe_a.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 24 25 26 12 12 1 1 11 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 14 1 1 14 14 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 0 0 1 1 3 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 2 1 1 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/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 R26 R27 1 1 1 2 2 5 5 5 6 6 6 9 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 16 25 26 7 8 9 10 11 12 23 13 14 15 21 22 18 19 22 20 21 23 24 1.3542 1.0877 1.3944 1.0879 1.3903 1.5117 1.4484 1.4503 1.0934 1.0899 1.3296 1.097 1.3645 1.4083 2.0257 1.1033 1.0967 1.1028 1.4037 1.4126 1.351 1.0864 1.3983 1.0867 1.3815 1.0144 1.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 16 16 25 7 7 8 6 6 10 9 9 12 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 11 2 1 1 1 1 2 2 2 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 26 3 26 26 4 25 25 25 26 26 8 9 9 10 11 11 12 23 23 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 21 5 5 128.3759 109.2107 122.4132 128.1525 109.392 122.4553 127.2323 129.3535 103.3938 119.2152 121.5732 119.2114 123.0189 122.0243 114.9506 116.6995 106.1787 123.8281 111.349 107.0576 111.2935 108.9666 109.1312 108.9726 126.967 128.6779 104.3124 129.6243 108.177 122.0516 129.4015 108.4215 122.0986 109.7622 122.0376 125.0339 108.7699 119.5972 120.2974 163.4797 109.0725 108.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 26 26 2 3 1 4 25 25 26 26 16 26 16 25 7 7 8 8 6 6 10 10 9 9 9 23 23 23 9 12 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 20 16 18 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 2 2 2 2 26 26 25 25 16 16 16 16 25 25 26 26 9 9 9 9 11 11 11 11 12 12 12 12 12 12 23 23 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 21 23 23 4 25 4 25 5 5 5 5 21 22 21 22 2 2 1 1 10 11 10 11 12 23 12 23 13 14 15 13 14 15 21 21 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 23 11 11 0.5547 -179.632 -179.3248 0.4885 -0.5026 179.6093 -0.2857 179.5402 -7.5235 175.2349 174.4007 -2.841 -178.4916 -0.021 178.7363 0.311 179.6452 -1.3093 -0.1945 178.851 174.2997 -43.068 -6.583 136.0492 59.5771 178.5863 -62.4286 -75.861 43.1483 162.1333 71.6859 -149.0605 175.3026 14.497 -6.9195 -167.725 -174.8351 -31.146 7.4391 151.1281 -0.2304 176.549 -175.8118 0.9676 -5.3954 -148.7863 178.6194 35.2284 3.8628 163.9632 -179.0745 -18.9742 16.9877 -140.81 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 270 A 256 A 434 270 827.4997864924 26 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 56 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00078 0.00215 0.00396 0.01057 0.01111 0.01277 0.01439 0.01530 0.01650 0.02264 0.02277 0.02436 0.02460 0.02691 0.03045 0.03285 0.03516 0.03921 0.04340 0.05188 0.06228 0.07632 0.07919 0.08088 0.08186 0.11923 0.15214 0.15745 0.15852 0.15986 0.15999 0.16003 0.16035 0.16250 0.16424 0.16541 0.17022 0.20641 0.21866 0.22611 0.23136 0.24628 0.25060 0.29253 0.31303 0.32810 0.33311 0.33435 0.33972 0.34222 0.34622 0.34987 0.35067 0.35092 0.35243 0.35384 0.36679 0.40100 0.42611 0.43395 0.44096 0.44625 0.45577 0.46037 0.46817 0.49609 0.51250 0.55839 0.61049 0.64597 0.93645 -6.84091876e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.78295 2.07815 2.47402 2.07755 2.47746 2.93768 2.73822 2.74831 2.08255 2.06294 2.50875 2.07652 2.59758 2.65918 3.34961 2.08749 2.07491 2.08334 2.53907 2.54705 2.57541 2.05057 2.59641 2.05098 2.60063 1.95204 1.92240 2.17499 1.94971 2.15849 2.17839 1.95193 2.15286 2.22540 2.05561 2.00196 2.08477 2.13223 2.06618 2.16549 2.13125 1.98588 2.01582 2.11650 2.14026 1.94035 1.87689 1.94148 1.89989 1.90224 1.90213 2.31769 2.12177 1.84370 2.28425 1.85091 2.14802 2.27940 1.86696 2.13681 1.92670 2.17049 2.18552 1.93652 2.08941 2.25726 2.92156 1.76041 1.76076 0.00604 -3.14075 -3.13349 0.00291 -0.00388 3.13976 -0.00020 3.13629 -0.05794 3.07483 3.10679 -0.04363 -3.12139 -0.00233 3.12539 0.00400 3.11178 -0.06815 -0.03421 3.06904 2.39221 -0.59734 -0.78409 2.50955 1.01248 3.09066 -1.11096 -2.28344 -0.20527 1.87630 -2.66281 0.64183 3.13215 -0.04114 -0.00164 3.10825 -3.13327 0.00864 0.00160 -3.13967 -0.00221 -3.13854 3.13626 -0.00007 -0.00096 3.14027 3.13781 -0.00414 0.00108 -3.10847 -3.13578 0.03785 -2.74285 0.36237 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -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 -0.00001 -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 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 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 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00006 -0.00000 -0.00001 -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 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00018 0.00009 -0.00015 0.00012 0.00037 0.00037 0.00036 0.00011 0.00011 0.00010 0.00035 0.00063 0.00002 0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00000 -0.00002 -0.00002 -0.00003 -0.00046 -0.00044 -0.00003 -0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00010 0.00007 0.00003 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00001 -0.00002 -0.00008 0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00002 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00008 -0.00000 0.00003 0.00002 0.00006 0.00002 -0.00002 -0.00003 -0.00000 0.00002 0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00005 -0.00017 0.00010 -0.00020 0.00008 0.00039 0.00039 0.00038 0.00011 0.00012 0.00010 0.00035 0.00064 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00044 -0.00046 2.78292 2.07815 2.47404 2.07755 2.47747 2.93771 2.73822 2.74827 2.08255 2.06294 2.50874 2.07652 2.59758 2.65919 3.34960 2.08748 2.07491 2.08334 2.53906 2.54704 2.57540 2.05057 2.59641 2.05098 2.60064 1.95203 1.92240 2.17498 1.94972 2.15849 2.17837 1.95193 2.15287 2.22534 2.05566 2.00198 2.08474 2.13222 2.06621 2.16550 2.13124 1.98588 2.01578 2.11655 2.14021 1.94035 1.87688 1.94148 1.89990 1.90225 1.90213 2.31766 2.12180 1.84370 2.28426 1.85091 2.14801 2.27942 1.86695 2.13680 1.92670 2.17049 2.18552 1.93651 2.08940 2.25727 2.92158 1.76039 1.76075 0.00602 -3.14076 -3.13349 0.00291 -0.00388 3.13977 -0.00020 3.13630 -0.05794 3.07485 3.10678 -0.04362 -3.12141 -0.00234 3.12540 0.00400 3.11183 -0.06813 -0.03423 3.06899 2.39203 -0.59723 -0.78429 2.50963 1.01287 3.09105 -1.11058 -2.28333 -0.20515 1.87640 -2.66247 0.64247 3.13217 -0.04115 -0.00164 3.10823 -3.13327 0.00862 0.00161 -3.13968 -0.00224 -3.13856 3.13626 -0.00006 -0.00097 3.14029 3.13783 -0.00410 0.00108 -3.10846 -3.13577 0.03787 -2.74329 0.36190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000666 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.429481e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 5 5 5 6 6 6 9 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 16 25 26 7 8 9 10 11 12 23 13 14 15 21 22 18 19 22 20 21 23 24 1.4727 1.0997 1.3092 1.0994 1.311 1.5546 1.449 1.4543 1.102 1.0917 1.3276 1.0988 1.3746 1.4072 1.7725 1.1047 1.098 1.1025 1.3436 1.3478 1.3628 1.0851 1.374 1.0853 1.3762 1.033 1.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 16 16 25 7 7 8 6 6 10 9 9 12 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 11 2 1 1 1 1 2 2 2 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 26 3 26 26 4 25 25 25 26 26 8 9 9 10 11 11 12 23 23 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 21 5 5 124.6175 111.7101 123.6723 124.8123 111.8372 123.3498 127.5062 117.778 114.704 119.4487 122.1678 118.3831 124.0737 122.1118 113.7823 115.498 121.2665 122.6279 111.1737 107.5378 111.2388 108.8557 108.9904 108.9841 132.7939 121.5685 105.6362 130.8781 106.0492 123.0725 130.6002 106.9688 122.4304 110.3916 124.3601 125.221 110.9542 119.7142 129.3316 167.3933 100.8638 100.8844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 26 26 2 3 1 4 25 25 26 26 16 26 16 25 7 7 8 8 6 6 10 10 9 9 9 23 23 23 9 12 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 20 16 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 2 2 2 2 26 26 25 25 16 16 16 16 25 25 26 26 9 9 9 9 11 11 11 11 12 12 12 12 12 12 23 23 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 21 23 4 25 4 25 5 5 5 5 21 22 21 22 2 2 1 1 10 11 10 11 12 23 12 23 13 14 15 13 14 15 21 21 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 23 11 0.3459 -179.9514 -179.5357 0.1669 -0.2221 179.895 -0.0117 179.6961 -3.3199 176.1748 178.0057 -2.4996 -178.8426 -0.1336 179.0714 0.2289 178.2921 -3.9049 -1.9599 175.8431 137.0633 -34.225 -44.9253 143.7864 58.0111 177.0818 -63.6533 -130.8317 -11.7609 107.504 -152.5681 36.7739 179.4591 -2.3573 -0.0938 178.0897 -179.5232 0.4951 0.0918 -179.8899 -0.1264 -179.8251 179.6945 -0.0042 -0.055 179.9245 179.7834 -0.2371 0.062 -178.1025 -179.6669 2.1686 -157.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0149848477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.4125,2.6135,.0236;-1.0945,2.8395,-.1902;-3.2104,3.3416,.1521;-.5802,3.7951,-.2663;-1.3852,.5459,-.1479;1.8946,.2548,1.9759;.8213,.2126,1.771;2.2407,.2203,3.0088;2.7873,.3502,.9951;3.8685,.3998,1.1737;2.4192,.3744,-.3186;3.4429,.6023,-1.2585;4.225,-.1734,-1.1966;2.9812,.5645,-2.2525;3.9047,1.5935,-1.1152;-1.1006,-.9386,-.1677;-1.2627,-3.2062,.0632;.0105,-2.9238,-.2899;-1.7333,-4.1677,.2483;.8442,-3.5989,-.4628;.1168,-1.5605,-.4864;-1.9882,-2.0109,.072;.9893,-1.0447,-.5304;-2.7605,-1.8867,.7153;-.4303,1.6235,-.305;-2.6414,1.2387,.0651; 0.000000 1.354242 0.000000 1.087722 2.201384 0.000000 2.199473 1.087881 2.701579 0.000000 2.315098 2.312353 3.352133 3.349560 0.000000 5.284486 4.506390 6.238173 4.866838 3.918202 0.000000 4.390352 3.797040 5.354025 4.353092 2.943166 1.093448 0.000000 6.024186 5.312006 6.900508 5.609175 4.818514 1.089865 1.883285 0.000000 5.753635 4.761322 6.755063 4.979849 4.330675 1.329648 2.118036 2.090507 0.000000 6.758252 5.695942 7.733540 5.778639 5.419362 2.135625 3.110813 2.459493 1.096964 0.000000 5.336248 4.294059 6.380977 4.549736 3.812067 2.356730 2.635507 3.335678 1.364544 2.080426 0.000000 6.322504 5.170482 7.332020 5.231009 4.954496 3.602687 4.025247 4.449767 2.360555 2.477467 1.408314 0.000000 7.301535 6.195778 8.334184 6.301174 5.752547 3.959654 4.532216 4.666592 2.672969 2.464544 2.081365 1.103345 0.000000 6.202532 5.102960 7.199284 5.202481 4.847193 4.376798 4.580189 5.324273 3.260512 3.543122 2.022910 1.096688 1.790713 0.000000 6.499592 5.234533 7.435462 5.067775 5.478734 3.922729 4.443499 4.654178 2.692206 2.581735 2.080283 1.102820 1.797540 1.790352 0.000000 3.791440 3.778168 4.782575 4.763244 1.511657 3.871652 2.962669 4.753625 4.257750 5.318085 3.759681 4.920069 5.477757 4.823530 5.688759 0.000000 5.932312 6.053347 6.831854 7.042211 3.760019 5.060098 4.352905 5.717602 5.469774 6.369079 5.149995 6.196280 6.395265 6.131134 7.150344 2.285087 0.000000 6.052317 5.869118 7.058577 6.744870 3.742570 4.334356 3.839505 5.073499 4.481168 5.298365 4.084220 5.015295 5.113613 4.984488 6.020974 2.278236 1.351036 0.000000 6.818801 7.049902 7.653723 8.062302 4.742992 5.975257 5.294477 6.532020 6.434626 7.286846 6.180207 7.198347 7.317324 7.132584 8.175411 3.316695 1.086377 2.208531 0.000000 7.031137 6.729510 8.061500 7.532558 4.716891 4.679877 4.417954 5.346821 4.636427 5.273910 4.276523 5.003656 4.868486 5.010331 6.062444 3.308574 2.206796 1.086671 2.733643 0.000000 4.907109 4.573290 5.958839 5.405257 2.609133 3.538159 2.955741 4.460790 3.602375 4.546848 3.012105 4.041829 4.393790 3.979821 4.968997 1.403711 2.216643 1.381512 3.280294 2.164461 0.000000 4.644086 4.939058 5.490805 5.983916 2.636161 4.882037 3.965397 5.611343 5.406731 6.428582 5.026696 6.172225 6.602292 6.060637 7.009152 1.412567 1.398280 2.226909 2.178917 3.290991 2.223982 0.000000 5.026112 4.421012 6.110839 5.094841 2.883521 2.964721 2.627857 3.961292 2.739675 3.644235 2.025701 3.043545 3.416578 3.085958 3.975184 2.123736 3.177331 2.132300 4.215618 2.559171 1.014436 3.187789 0.000000 4.566366 5.092472 5.277751 6.164508 2.924802 5.276836 4.283852 5.891706 5.988368 7.027259 5.745536 6.969491 7.442364 6.912602 7.738766 2.105765 2.099949 3.124798 2.544793 4.160992 3.135278 1.012784 4.040033 0.000000 2.239950 1.390349 3.299934 2.177139 1.448396 3.532803 2.804807 4.481516 3.696529 4.707784 3.111202 4.117413 5.069061 4.068473 4.410144 2.651873 4.914710 4.568624 5.961695 5.377996 3.235731 3.972215 3.030752 4.335101 0.000000 1.394388 2.240754 2.180237 3.300622 1.450295 5.019385 3.994165 5.791141 5.579004 6.656695 5.148175 6.259043 7.122770 6.118821 6.661168 2.677464 4.653765 4.948179 5.485128 5.985860 3.968291 3.314576 4.330196 3.194531 2.274727 0.000000 C8H12BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:2.3496,-2.7205,.0209;1.025,-2.9004,-.1962;3.1215,-3.4759,.1496;.4782,-3.8375,-.2752;1.3948,-.6183,-.1489;-1.8776,-.2179,1.9686;-.8031,-.2125,1.7661;-2.2246,-.1734,3.0008;-2.771,-.2806,.9858;-3.8536,-.2931,1.162;-2.401,-.3151,-.3272;-3.43,-.5057,-1.2697;-4.185,.2965,-1.2079;-2.9651,-.482,-2.2627;-3.9261,-1.4806,-1.1293;1.1616,.8752,-.1664;1.4015,3.1354,.0692;.1201,2.8978,-.2871;1.9047,4.0797,.2571;-.6894,3.6017,-.4605;-.0328,1.5394,-.4865;2.0853,1.9157,.0772;-.9225,1.0542,-.5333;2.8515,1.7638,.7219;.4035,-1.6619,-.31;2.6258,-1.3544,.0655; 0.6744725 0.5863832 0.3626051 -19.29017 -14.53727 -14.53307 -14.34760 -14.34647 -10.39502 -10.37187 -10.37083 -10.35766 -10.35316 -10.28418 -10.28269 -10.28097 -6.80322 -1.16101 -1.14826 -1.02471 -0.96324 -0.88586 -0.86342 -0.81856 -0.77878 -0.77402 -0.73746 -0.73283 -0.68413 -0.66971 -0.61176 -0.60502 -0.58252 -0.57820 -0.56123 -0.55889 -0.55716 -0.55580 -0.54539 -0.52734 -0.49112 -0.47354 -0.44751 -0.44133 -0.43588 -0.43226 -0.42317 -0.41553 -0.36838 -0.31017 -0.30193 -0.26967 -0.23975 -0.23709 0.01588 0.07020 0.09674 0.12284 0.13996 0.15658 0.16731 0.16994 0.17374 0.18264 0.19779 0.20645 0.21309 0.21664 0.22374 0.23264 0.23421 0.23979 0.24461 0.26387 0.28746 0.31460 0.32776 0.34425 0.35655 0.36393 0.39966 0.41066 0.41471 0.42443 0.44735 0.47263 0.49066 0.49618 0.50466 0.50895 0.51941 0.53163 0.53781 0.54362 0.54873 0.56513 0.57079 0.59068 0.60174 0.60417 0.61850 0.63103 0.63330 0.64419 0.67521 0.69406 0.70008 0.70575 0.70983 0.71468 0.71827 0.72888 0.73159 0.74180 0.74440 0.74796 0.76491 0.77711 0.77932 0.79601 0.79881 0.80674 0.83374 0.85252 0.85404 0.87961 0.89426 0.89778 0.90656 0.93958 0.94811 1.00133 1.00840 1.01300 1.04587 1.05152 1.07588 1.08361 1.10862 1.13164 1.13570 1.16985 1.17552 1.18820 1.19704 1.21370 1.22649 1.23156 1.24563 1.26684 1.28464 1.29337 1.32808 1.33510 1.34303 1.34823 1.36623 1.40926 1.41306 1.45753 1.49454 1.51954 1.56044 1.58198 1.58848 1.59245 1.59768 1.61030 1.63976 1.64510 1.68107 1.69003 1.72579 1.76190 1.76645 1.77666 1.79342 1.79960 1.81473 1.83099 1.85280 1.86799 1.87246 1.89390 1.89512 1.90103 1.90597 1.91898 1.93226 1.95586 1.96748 1.97619 1.99033 1.99395 2.02018 2.04437 2.05612 2.07098 2.08414 2.08708 2.09385 2.12866 2.15290 2.18764 2.20331 2.23271 2.25929 2.28079 2.34705 2.35490 2.36172 2.37326 2.38258 2.39842 2.41958 2.42404 2.44375 2.45655 2.48431 2.50345 2.51706 2.59480 2.62751 2.63417 2.64780 2.69484 2.70188 2.72674 2.73396 2.75037 2.77993 2.78776 2.83887 2.85211 2.85614 2.88039 2.89579 2.92601 2.93120 2.94926 2.96274 2.98742 3.01264 3.04017 3.04277 3.09902 3.12548 3.15125 3.16321 3.18161 3.24567 3.24899 3.32606 3.44972 3.48343 3.51161 3.54509 3.63552 3.69311 -19.29018 -14.53547 -14.53105 -14.34779 -14.34643 -10.39561 -10.37181 -10.37049 -10.35766 -10.35316 -10.28151 -10.28091 -10.28021 -6.80059 -1.16100 -1.14569 -1.02041 -0.95650 -0.88398 -0.86337 -0.81600 -0.77848 -0.77118 -0.73188 -0.72392 -0.68095 -0.66951 -0.61045 -0.60413 -0.57739 -0.57409 -0.55917 -0.55837 -0.55444 -0.55093 -0.54244 -0.52327 -0.49108 -0.47305 -0.44419 -0.43837 -0.42507 -0.42293 -0.41358 -0.40215 -0.35633 -0.31007 -0.29926 -0.26261 -0.23618 -0.03403 0.04404 0.07527 0.09684 0.12362 0.14001 0.15677 0.16775 0.17249 0.18304 0.19109 0.20312 0.20719 0.21412 0.21780 0.22511 0.23436 0.23536 0.24590 0.24769 0.26509 0.29067 0.31636 0.33045 0.34403 0.35900 0.36830 0.40082 0.41132 0.41574 0.42576 0.44858 0.47865 0.49885 0.50341 0.50894 0.51257 0.52045 0.53313 0.53897 0.54434 0.55263 0.56721 0.57354 0.59183 0.60347 0.60782 0.62394 0.63200 0.63620 0.64679 0.67760 0.69638 0.70529 0.70813 0.71391 0.71619 0.71888 0.73086 0.73304 0.74224 0.74561 0.75121 0.76642 0.77772 0.78251 0.79899 0.80060 0.80964 0.83455 0.85285 0.85754 0.88050 0.89996 0.90107 0.90849 0.94306 0.95017 1.00163 1.00954 1.01696 1.04673 1.05235 1.07700 1.08496 1.10952 1.13219 1.13789 1.17089 1.17764 1.19708 1.20359 1.21381 1.23216 1.24445 1.24892 1.27024 1.28711 1.29496 1.32950 1.33578 1.34619 1.35582 1.36666 1.41161 1.41481 1.45951 1.49542 1.52287 1.57326 1.58576 1.59409 1.59594 1.60717 1.61290 1.64376 1.64818 1.68231 1.69467 1.72640 1.76201 1.76736 1.77859 1.79364 1.80132 1.81744 1.83118 1.85341 1.86919 1.87304 1.89442 1.89683 1.90481 1.90841 1.92024 1.93232 1.95656 1.96869 1.97661 1.99167 1.99571 2.02034 2.05196 2.05793 2.07593 2.08657 2.09405 2.10452 2.13334 2.15391 2.18777 2.20549 2.23394 2.25931 2.28229 2.34993 2.35545 2.36475 2.37611 2.38387 2.39856 2.41972 2.43030 2.44939 2.46245 2.48594 2.50355 2.51714 2.59954 2.63075 2.63728 2.65332 2.69806 2.71104 2.72756 2.73409 2.75537 2.78282 2.79211 2.84001 2.85548 2.86300 2.88060 2.89863 2.92939 2.93396 2.95013 2.96518 2.98750 3.01590 3.04054 3.04651 3.10080 3.12727 3.15149 3.16481 3.18176 3.24659 3.25010 3.32798 3.45179 3.48368 3.51316 3.54859 3.63685 3.69312 2-A. -3.8812 6.7540 0.2156 7.7927 -74.9607 -66.8220 -81.1853 9.0993 6.1309 1.0783 -0.6380 7.5007 -6.8626 9.0993 6.1309 1.0783 -83.6355 37.9977 -1.4261 20.0960 27.1316 -0.9828 -14.5617 2.3584 -0.8235 8.1106 -1969.2275 -1480.2247 -376.4163 134.7172 62.9589 26.8398 10.6663 15.3043 3.9322 -562.2826 -385.7139 -389.1846 27.3487 36.6035 15.4491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.9879,2.1879,.3406;-1.6412,2.7113,.6258;-3.9117,2.7829,.3849;-1.4195,3.7479,.9174;-1.5312,.6463,.1176;2.3948,1.427,1.5871;1.3652,1.6205,1.245;2.7922,1.9862,2.4363;3.1764,.527,1.0026;4.2153,.328,1.3002;2.7278,-.2783,-.017;3.6171,-.4427,-1.0951;4.5817,-.8612,-.7564;3.1544,-1.1442,-1.8017;3.8023,.5146,-1.6095;-1.0497,-.804,-.1675;-1.263,-2.9845,-.6458;.0638,-2.712,-.4951;-1.7757,-3.9128,-.8757;.9308,-3.3609,-.5673;.1678,-1.3711,-.2037;-1.9207,-1.7959,-.44;1.0538,-.8592,-.0619;-2.918,-1.5974,-.4688;-.7212,1.7863,.4971;-2.9573,.9172,.0272; 0.000000 1.472673 0.000000 1.099711 2.284340 0.000000 2.286051 1.099394 2.725054 0.000000 2.132643 2.129425 3.209838 3.204939 0.000000 5.577290 4.343157 6.561687 4.514811 4.264086 0.000000 4.482144 3.257617 5.471474 3.519608 3.257194 1.102038 0.000000 6.151567 4.843424 7.055849 4.811298 5.085574 1.091659 1.894506 0.000000 6.418402 5.303105 7.464065 5.612785 4.791612 1.327572 2.129501 2.081350 0.000000 7.501118 6.358805 8.538921 6.602520 5.875599 2.145814 3.129967 2.462867 1.098847 0.000000 6.235368 5.332883 7.322290 5.855192 4.360348 2.364743 2.656042 3.339236 1.374583 2.077296 0.000000 7.253129 6.368631 8.323348 6.854060 5.400209 3.490514 3.847517 4.364664 2.352651 2.586307 1.407179 0.000000 8.234051 7.307412 9.312359 7.749799 6.356447 3.938319 4.528785 4.637160 2.645046 2.403737 2.079261 1.104651 0.000000 7.308950 6.614831 8.374570 7.228168 5.370759 4.321098 4.486284 5.281186 3.264638 3.593674 2.029020 1.097997 1.791601 0.000000 7.260196 6.281289 8.284278 6.641276 5.607798 3.609962 3.912858 4.422047 2.686144 2.944810 2.078349 1.102456 1.796733 1.791247 0.000000 3.600895 3.651939 4.621908 4.693967 1.554554 4.463280 3.702067 5.415262 4.582732 5.581784 3.816929 4.771847 5.662408 4.523378 5.230750 0.000000 5.541014 5.848308 6.429732 6.913278 3.719950 6.150367 5.629281 7.116980 5.895518 6.691152 4.862702 5.520765 6.219417 4.923058 6.231446 2.242538 0.000000 5.832743 5.794486 6.839099 6.776834 3.768038 5.186588 4.846874 6.173326 4.735329 5.449751 3.639879 4.258676 4.889292 3.703673 5.062631 2.233333 1.362846 0.000000 6.337884 6.793548 7.140392 7.875849 4.672558 7.209201 6.706754 8.162912 6.911179 7.655796 5.850550 6.416594 7.052845 5.729602 7.159285 3.270099 1.085115 2.229459 0.000000 6.853485 6.701550 7.880548 7.633022 4.752761 5.450615 5.318608 6.409199 4.756480 5.280508 3.610377 4.001407 4.428697 3.373709 4.934780 3.258845 2.227212 1.085333 2.779313 0.000000 4.787631 4.541646 5.851883 5.475391 2.657055 3.999456 3.532965 5.012767 3.756310 4.640118 2.789731 3.681595 4.477446 3.394783 4.329182 1.343616 2.201366 1.376194 3.269482 2.161908 0.000000 4.197535 4.639931 5.060646 5.729497 2.535183 5.754963 5.030706 6.692376 5.784279 6.722321 4.908232 5.738289 6.576827 5.294864 6.281688 1.347840 1.373959 2.186426 2.166197 3.255200 2.144341 0.000000 5.077643 4.526005 6.174210 5.319897 2.996871 3.121572 2.820239 4.166410 2.749644 3.641417 1.772536 2.794954 3.595612 2.742400 3.440534 2.106893 3.197731 2.144919 4.241806 2.555216 1.032973 3.141315 0.000000 3.871594 4.625340 4.572069 5.721860 2.702162 6.449818 5.624801 7.340856 6.619743 7.597443 5.815482 6.665876 7.541235 6.233475 7.136195 2.052031 2.166658 3.183413 2.613744 4.234703 3.105469 1.017290 4.060273 0.000000 2.307346 1.311014 3.344447 2.124182 1.449004 3.320623 2.222600 4.017985 4.127065 5.209681 4.052453 5.130696 6.058121 5.375145 5.149464 2.694285 4.935625 4.672824 5.956231 5.509586 3.354134 3.892159 3.234436 4.148329 0.000000 1.309197 2.304159 2.125996 3.342162 1.454341 5.598014 4.545498 6.324749 6.223015 7.308467 5.809592 6.806714 7.785401 6.704224 6.966567 2.576640 4.306608 4.750861 5.053786 5.811407 3.880147 2.941697 4.387717 2.563386 2.444620 0.000000 C8H12BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:3.3707,-1.6191,-.2697;2.1485,-2.4388,-.216;4.3896,-2.022,-.3643;2.127,-3.5372,-.2594;1.6501,-.3727,-.0853;-2.0443,-2.2591,.9027;-1.0008,-2.15,.5652;-2.3205,-3.1117,1.526;-2.9866,-1.3812,.5806;-4.0408,-1.4731,.8769;-2.708,-.2373,-.1288;-3.6251,.0827,-1.1469;-4.6466,.1971,-.7422;-3.3095,1.0371,-1.5886;-3.6351,-.6903,-1.9328;.9037,.9836,.0567;.7017,3.2072,.2653;-.5493,2.6665,.267;1.0299,4.2382,.3481;-1.5227,3.1387,.3537;-.3985,1.3048,.1373;1.5715,2.1517,.1343;-1.1719,.6227,.0787;2.588,2.1552,.0924;1.0709,-1.7008,-.1027;3.1004,-.3407,-.1882; 0.7731261 0.5006908 0.3212711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 1 0.7631 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 C C H H B C H H C H O C H H H C C C H H N N H H N N 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.03105 0.02746 -0.00381 -0.00360 0.03958 0.00260 -0.00009 0.00002 -0.00006 0.00004 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.03234 0.00162 -0.00408 -0.00046 -0.00017 0.04424 0.04166 -0.00108 0.00028 -0.01618 -0.02010 34.90747 30.87435 -17.00962 -16.08372 56.77440 2.91977 -0.42086 0.10813 -0.07018 0.18620 0.29253 -0.00426 0.00110 -0.00308 -0.00238 -36.35675 1.82184 -4.59057 -2.05399 -0.75577 14.29516 13.46076 -4.82095 1.25262 -5.22626 -6.49508 12.45585 11.01673 -6.06946 -5.73907 20.25852 1.04185 -0.15017 0.03858 -0.02504 0.06644 0.10438 -0.00152 0.00039 -0.00110 -0.00085 -12.97299 0.65008 -1.63803 -0.73292 -0.26968 5.10087 4.80314 -1.72024 0.44697 -1.86486 -2.31761 11.64388 10.29857 -5.67380 -5.36495 18.93790 0.97393 -0.14038 0.03607 -0.02341 0.06211 0.09758 -0.00142 0.00037 -0.00103 -0.00079 -12.12730 0.60770 -1.53125 -0.68514 -0.25210 4.76835 4.49003 -1.60810 0.41783 -1.74329 -2.16653 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 -0.117867 -0.111032 0.007703 -0.003074 -0.101916 0.004634 0.003465 0.000545 0.002051 0.001291 0.003009 0.001557 0.001110 0.001268 0.001271 0.001514 -0.014807 -0.006522 -0.001983 0.000625 -0.103570 -0.044651 0.009428 0.007357 0.004781 0.010178 -0.137699 -0.126661 -0.003830 0.007493 -0.104016 -0.002459 -0.002870 -0.000956 -0.000982 -0.000622 -0.001603 -0.000694 -0.000500 -0.000735 -0.000580 0.012241 -0.017984 -0.003169 0.003505 0.001188 -0.117524 -0.101146 -0.004289 -0.006422 -0.035802 -0.017824 0.255566 0.237693 -0.003873 -0.004419 0.205932 -0.002175 -0.000595 0.000410 -0.001068 -0.000669 -0.001405 -0.000864 -0.000610 -0.000533 -0.000691 -0.013756 0.032792 0.009691 -0.001522 -0.001814 0.221095 0.145797 -0.005139 -0.000935 0.031021 0.007646 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 -0.002232 0.002776 -0.020752 0.019953 0.000780 -0.001174 -0.001814 -0.000337 -0.000080 -0.000176 -0.000773 -0.000063 -0.000214 -0.000077 0.000160 -0.000247 -0.000205 -0.002074 0.002898 -0.002563 -0.003041 0.011600 0.007143 -0.000404 -0.005832 0.009445 -0.059908 -0.060400 0.002701 0.000534 -0.041080 -0.002973 -0.005308 -0.001535 -0.000722 -0.000487 0.000403 0.000581 0.000336 0.001112 0.000386 0.002956 -0.018803 -0.000507 0.000273 0.000537 -0.075543 -0.128236 0.001424 0.008193 -0.091487 -0.073926 -0.006590 0.014027 -0.003855 0.003877 -0.003680 0.000276 0.000989 0.000212 0.000344 0.000032 0.000227 -0.000029 -0.000050 -0.000021 0.000027 -0.003228 0.001431 0.006715 0.001765 -0.000038 -0.001135 -0.019058 0.000842 -0.000721 -0.003825 -0.011184 0.2653 0.9625 0.0564 0.9517 -0.2708 0.1446 -0.1545 -0.0153 0.9879 -0.1387 -0.1263 0.265 -18.612 -16.953 35.565 -6.641 -6.049 12.691 -6.208 -5.655 11.863 1 C 13 -0.4849 0.8672 -0.1127 0.8588 0.4966 0.1261 -0.1654 0.0356 0.9856 -0.13 -0.1183 0.2483 -17.45 -15.875 33.324 -6.226 -5.664 11.891 -5.821 -5.295 11.116 2 C 13 0.5948 0.7985 0.0928 -0.182 0.0213 0.9831 0.783 -0.6016 0.158 -0.0197 -0.0045 0.0242 -10.53 -2.378 12.908 -3.757 -0.849 4.606 -3.512 -0.793 4.306 3 H 1 0.7781 -0.613 0.1373 -0.1834 -0.0126 0.983 0.6008 0.79 0.1222 -0.0187 -0.0046 0.0233 -9.977 -2.437 12.415 -3.56 -0.87 4.43 -3.328 -0.813 4.141 4 H 1 0.9876 -0.0898 0.1285 0.0875 0.9959 0.0234 -0.13 -0.0119 0.9914 -0.1073 -0.104 0.2114 -18.376 -17.812 36.189 -6.557 -6.356 12.913 -6.13 -5.942 12.071 5 B 11 0.3694 0.2129 0.9045 0.0543 0.9668 -0.2498 0.9277 -0.1414 -0.3456 -0.0033 -0.0026 0.0059 -0.446 -0.348 0.794 -0.159 -0.124 0.283 -0.149 -0.116 0.265 6 C 13 0.5847 0.199 0.7865 0.0425 0.9606 -0.2746 0.8101 -0.194 -0.5532 -0.0043 -0.0032 0.0075 -2.29 -1.725 4.015 -0.817 -0.616 1.433 -0.764 -0.575 1.339 7 H 1 0.6125 0.5816 0.5353 -0.3289 0.8033 -0.4965 0.7188 -0.1281 -0.6833 -0.0011 -9.0E-4 0.0021 -0.595 -0.506 1.101 -0.212 -0.181 0.393 -0.199 -0.169 0.367 8 H 1 0.1535 -0.5697 0.8074 0.1638 0.8204 0.5478 0.9745 -0.0481 -0.2193 -0.0014 -8.0E-4 0.0022 -0.194 -0.103 0.297 -0.069 -0.037 0.106 -0.065 -0.034 0.099 9 C 13 0.2329 0.0621 0.9705 0.0702 0.9943 -0.0804 0.97 -0.0869 -0.2272 -8.0E-4 -6.0E-4 0.0014 -0.418 -0.34 0.758 -0.149 -0.121 0.27 -0.139 -0.113 0.253 10 H 1 0.1741 0.836 -0.5204 0.0149 0.5261 0.8503 0.9846 -0.1558 0.0792 -0.0019 -0.0013 0.0032 0.138 0.091 -0.229 0.049 0.032 -0.082 0.046 0.03 -0.076 11 O 17 -0.2205 0.0466 0.9743 0.0378 0.9985 -0.0392 0.9746 -0.0282 0.222 -0.001 -7.0E-4 0.0017 -0.134 -0.093 0.227 -0.048 -0.033 0.081 -0.045 -0.031 0.076 12 C 13 -0.1777 0.0625 0.9821 0.1371 0.9898 -0.0382 0.9745 -0.1279 0.1845 -7.0E-4 -5.0E-4 0.0012 -0.36 -0.282 0.641 -0.128 -0.101 0.229 -0.12 -0.094 0.214 13 H 1 -0.4313 -0.0444 0.9011 0.0089 0.9985 0.0534 0.9022 -0.0311 0.4303 -0.0011 -7.0E-4 0.0018 -0.568 -0.393 0.961 -0.203 -0.14 0.343 -0.189 -0.131 0.32 14 H 1 -0.1876 0.0175 0.9821 -0.0786 0.9964 -0.0328 0.9791 0.0833 0.1856 -8.0E-4 -6.0E-4 0.0014 -0.408 -0.316 0.724 -0.146 -0.113 0.258 -0.136 -0.106 0.242 15 H 1 -0.1767 0.1156 0.9774 0.9827 0.0769 0.1686 -0.0556 0.9903 -0.1272 -0.0147 0.002 0.0127 -1.969 0.269 1.7 -0.703 0.096 0.607 -0.657 0.09 0.567 16 C 13 0.9408 -0.0822 0.3288 0.0858 0.9963 0.0037 -0.3279 0.0247 0.9444 -0.0214 -0.018 0.0394 -2.867 -2.415 5.282 -1.023 -0.862 1.885 -0.956 -0.806 1.762 17 C 13 0.7619 0.6127 -0.2101 -0.6442 0.6831 -0.344 -0.0672 0.3974 0.9152 -0.0081 -0.0046 0.0126 -1.08 -0.616 1.697 -0.385 -0.22 0.605 -0.36 -0.206 0.566 18 C 13 0.8531 -0.4342 0.2894 -0.3674 -0.106 0.924 0.3705 0.8946 0.2499 -0.0034 -0.0018 0.0052 -1.796 -0.978 2.774 -0.641 -0.349 0.99 -0.599 -0.326 0.925 19 H 1 -0.5004 -0.3765 0.7796 0.549 0.5584 0.622 -0.6695 0.7392 -0.0727 -0.0021 -0.0014 0.0035 -1.142 -0.733 1.875 -0.407 -0.262 0.669 -0.381 -0.244 0.625 20 H 1 0.8152 0.5501 0.1811 -0.5374 0.8351 -0.1178 -0.216 -0.0013 0.9764 -0.1224 -0.1154 0.2378 -4.721 -4.451 9.172 -1.685 -1.588 3.273 -1.575 -1.485 3.059 21 N 14 0.8724 -0.2513 0.4192 0.1942 0.9653 0.1746 -0.4486 -0.0709 0.8909 -0.1096 -0.1023 0.2119 -4.228 -3.944 8.172 -1.509 -1.407 2.916 -1.41 -1.316 2.726 22 N 14 -0.3821 0.9183 -0.1034 -0.1249 0.0595 0.9904 0.9157 0.3913 0.0919 -0.0074 -0.0053 0.0126 -3.924 -2.811 6.735 -1.4 -1.003 2.403 -1.309 -0.938 2.247 23 H 1 -0.231 0.8685 0.4385 -0.4719 -0.4941 0.7301 0.8509 -0.0383 0.524 -0.0067 -0.0057 0.0124 -3.564 -3.064 6.627 -1.272 -1.093 2.365 -1.189 -1.022 2.211 24 H 1 0.7451 0.1706 0.6447 -0.1248 0.9853 -0.1165 -0.6552 0.0064 0.7555 -0.0757 -0.0346 0.1103 -2.92 -1.335 4.255 -1.042 -0.476 1.518 -0.974 -0.445 1.419 25 N 14 -1.52696880e+00 2.65723594e+00 8.48116245e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 1 1 5 6 1 1 6 1 8 6 1 1 1 6 6 6 1 1 7 7 1 1 7 7 -0.078879838 -0.110175598 0.013299411 0.109866576 -0.075772326 -0.018182191 -0.004820477 0.001206635 0.001127380 0.004180537 0.002753639 -0.001186144 -0.016241713 0.083157188 0.003699288 -0.000900160 -0.002726552 0.002331539 0.001618057 0.003189089 -0.000358896 0.000018977 -0.000145082 0.000264855 -0.002830545 0.001996308 -0.009277440 0.000388632 0.000754640 0.000806084 0.004515202 -0.008997540 0.004281853 -0.002736022 0.000289714 0.002634636 0.001371139 -0.000378777 -0.000272144 -0.000231489 0.000900193 0.000198011 -0.000516220 -0.000137754 -0.000346030 0.013152921 -0.063210144 -0.011198984 -0.013088859 0.007149316 -0.003030918 0.005849135 0.005637132 -0.007060515 -0.000133373 0.000615687 0.001145363 0.000099594 0.000740474 0.000576980 -0.049140315 0.005696897 0.023650610 0.049649078 0.018927945 0.007259261 0.007040265 0.012812769 -0.005863230 -0.009672075 0.005760953 -0.008159597 0.035171344 0.064548624 -0.006059353 -0.053730371 0.045406569 0.009720169 0.110175598 0.029009385 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7618 0.7606 0.7606 0.7604 0.7601 0.7602 0.7600 0.7600 0.7600 0.7599 0.7598 0.7598 0.7598 0.7596 0.7593 0.7597 0.7597 0.7598 0.7598 0.7598 0.7597 0.7599 0.7597 0.7597 0.7597 0.7596 0.7595 0.7595 0.7595 0.7596 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7596 0.7597 0.7598 0.7599 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 open 1 1 1 -630.456110312862 -630.456111964444 -0.000001651581 -630.456112097127 -0.000000132683 -630.456112102682 -0.000000005555 -630.456112106144 -0.000000003462 -630.456112106308 -0.000000000164 -630.456112106351 -0.000000000043 -630.456112106358 -0.000000000006 -630.456112106 8 0.7598 6.241016092838e+02 -3.109177445498e+03 1.033123109204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572711394 LenY= 1572638053 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. 0.7598 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C H H B C H H C H O C H H H C C C H H N N H H N N 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.03497 0.03731 -0.00439 -0.00452 0.04409 -0.00006 0.00001 0.00000 0.00005 0.00000 -0.00094 0.00001 -0.00000 -0.00000 0.00000 -0.03224 -0.00145 -0.00075 -0.00026 -0.00031 0.02250 0.02458 -0.00114 -0.00125 -0.02105 -0.02001 39.31489 41.94405 -19.60417 -20.21840 63.23566 -0.06811 0.05826 0.00130 0.05317 0.00095 0.56944 0.01227 -0.00651 -0.00610 0.00386 -36.24281 -1.62699 -0.83800 -1.14805 -1.40219 7.26839 7.94213 -5.08070 -5.58030 -6.80140 -6.46377 14.02853 14.96668 -6.99525 -7.21443 22.56405 -0.02430 0.02079 0.00046 0.01897 0.00034 0.20319 0.00438 -0.00232 -0.00218 0.00138 -12.93233 -0.58055 -0.29902 -0.40965 -0.50034 2.59354 2.83395 -1.81292 -1.99119 -2.42691 -2.30643 13.11404 13.99103 -6.53925 -6.74413 21.09314 -0.02272 0.01943 0.00043 0.01774 0.00032 0.18995 0.00409 -0.00217 -0.00204 0.00129 -12.08930 -0.54271 -0.27953 -0.38295 -0.46772 2.42447 2.64921 -1.69474 -1.86139 -2.26870 -2.15608 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 -0.137955 -0.154694 0.023099 -0.021312 -0.109071 0.001923 0.003357 0.000992 0.001576 0.000998 0.001771 0.001328 0.000892 0.001216 0.001038 0.011479 -0.008494 -0.009645 -0.001676 0.001926 -0.080507 -0.089514 0.004981 0.007325 -0.003256 -0.025292 -0.151923 -0.146358 -0.019256 0.025387 -0.108049 -0.000649 -0.000914 -0.000317 -0.000692 -0.000449 -0.000892 -0.000638 -0.000419 -0.000633 -0.000560 0.012171 -0.005088 -0.008096 0.003182 -0.000506 -0.079385 -0.079627 -0.000955 -0.002345 -0.022002 -0.006407 0.289878 0.301052 -0.003843 -0.004075 0.217120 -0.001274 -0.002443 -0.000675 -0.000883 -0.000550 -0.000878 -0.000690 -0.000473 -0.000583 -0.000479 -0.023650 0.013583 0.017742 -0.001506 -0.001420 0.159891 0.169141 -0.004026 -0.004980 0.025257 0.031699 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 -0.002090 0.002821 -0.010836 0.007404 -0.004477 0.001072 0.002291 0.000863 0.000486 0.000264 -0.000270 -0.000058 -0.000071 -0.000391 0.000083 -0.004806 -0.001572 -0.001844 0.000725 -0.002519 -0.003561 -0.002198 0.005595 0.001663 -0.004063 0.003105 0.031281 0.034874 -0.002520 0.001624 0.024360 -0.000769 -0.001160 -0.000685 -0.000356 -0.000261 -0.000086 0.000432 0.000151 0.000697 0.000570 -0.001392 0.001452 0.001052 0.000114 -0.000332 0.004928 0.011233 0.000180 -0.000676 0.000906 0.002289 -0.021214 -0.018518 0.000090 0.000619 -0.016859 -0.000334 -0.000455 -0.000334 0.000063 -0.000038 0.000120 0.000051 0.000008 -0.000061 0.000071 0.002767 -0.002251 -0.001885 0.000384 0.000193 -0.021459 -0.027446 0.000069 0.000007 -0.001884 -0.002109 0.0461 0.9979 0.0445 0.9963 -0.0427 -0.0746 0.0725 -0.0478 0.9962 -0.153 -0.1402 0.2932 -20.527 -18.814 39.341 -7.324 -6.713 14.038 -6.847 -6.276 13.123 1 C 13 0.9377 -0.3371 -0.0847 0.3393 0.9406 0.0125 0.0754 -0.0405 0.9963 -0.1589 -0.1456 0.3044 -21.317 -19.536 40.854 -7.606 -6.971 14.578 -7.111 -6.517 13.627 2 C 13 0.2356 0.9714 0.0281 0.0739 -0.0467 0.9962 0.969 -0.2326 -0.0828 -0.0219 -0.004 0.0259 -11.675 -2.152 13.827 -4.166 -0.768 4.934 -3.894 -0.718 4.612 3 H 1 0.9852 -0.151 -0.0814 0.0762 -0.0402 0.9963 0.1537 0.9877 0.0281 -0.0226 -0.004 0.0266 -12.048 -2.121 14.169 -4.299 -0.757 5.056 -4.019 -0.708 4.726 4 H 1 0.8027 0.5957 -0.0288 -0.5917 0.8015 0.0863 0.0745 -0.0522 0.9959 -0.1133 -0.1066 0.2198 -19.393 -18.244 37.637 -6.92 -6.51 13.43 -6.469 -6.086 12.554 5 B 11 0.1615 0.1849 0.9694 -0.3653 0.9237 -0.1153 0.9168 0.3355 -0.2167 -0.0015 -0.001 0.0025 -0.197 -0.138 0.335 -0.07 -0.049 0.12 -0.066 -0.046 0.112 6 C 13 0.1835 0.0153 0.9829 -0.3875 0.92 0.0581 0.9034 0.3916 -0.1748 -0.0027 -0.0019 0.0046 -1.423 -1.018 2.44 -0.508 -0.363 0.871 -0.475 -0.339 0.814 7 H 1 0.2899 0.1114 0.9506 -0.4359 0.8996 0.0275 0.8521 0.4223 -0.3093 -9.0E-4 -7.0E-4 0.0017 -0.492 -0.398 0.89 -0.176 -0.142 0.318 -0.164 -0.133 0.297 8 H 1 0.2089 -0.4909 0.8458 -0.1 0.8496 0.5178 0.9728 0.1928 -0.1284 -0.001 -7.0E-4 0.0017 -0.135 -0.095 0.231 -0.048 -0.034 0.082 -0.045 -0.032 0.077 9 C 13 0.1699 -0.0523 0.9841 -0.1602 0.9838 0.0799 0.9723 0.1713 -0.1588 -6.0E-4 -5.0E-4 0.0011 -0.316 -0.264 0.58 -0.113 -0.094 0.207 -0.105 -0.088 0.194 10 H 1 0.0541 0.7622 -0.6451 0.0931 0.6394 0.7632 0.9942 -0.1013 -0.0364 -0.001 -8.0E-4 0.0018 0.073 0.057 -0.13 0.026 0.02 -0.047 0.024 0.019 -0.043 11 O 17 -0.195 -0.3568 0.9136 -0.0508 0.9339 0.3539 0.9795 -0.0226 0.2003 -8.0E-4 -6.0E-4 0.0014 -0.108 -0.083 0.19 -0.038 -0.029 0.068 -0.036 -0.028 0.063 12 C 13 -0.1167 -0.2138 0.9699 0.0278 0.9755 0.2184 0.9928 -0.0524 0.1079 -5.0E-4 -4.0E-4 9.0E-4 -0.263 -0.224 0.487 -0.094 -0.08 0.174 -0.088 -0.075 0.162 13 H 1 -0.3598 -0.4098 0.8382 0.0206 0.8947 0.4463 0.9328 -0.1778 0.3135 -9.0E-4 -7.0E-4 0.0015 -0.455 -0.359 0.813 -0.162 -0.128 0.29 -0.152 -0.12 0.271 14 H 1 -0.2823 -0.3287 0.9012 -0.155 0.9428 0.2953 0.9467 0.0563 0.3171 -7.0E-4 -6.0E-4 0.0012 -0.364 -0.294 0.659 -0.13 -0.105 0.235 -0.122 -0.098 0.22 15 H 1 0.0294 -0.0726 0.9969 0.7375 0.6748 0.0274 -0.6747 0.7345 0.0734 -0.0239 0.007 0.0169 -3.206 0.943 2.263 -1.144 0.337 0.807 -1.069 0.315 0.755 16 C 13 0.9361 0.3508 -0.0251 -0.3442 0.9283 0.1405 0.0726 -0.1229 0.9898 -0.0091 -0.0048 0.014 -1.224 -0.65 1.874 -0.437 -0.232 0.669 -0.408 -0.217 0.625 17 C 13 0.831 0.5562 0.0061 -0.5545 0.8277 0.0864 0.043 -0.0752 0.9962 -0.0109 -0.0071 0.0179 -1.459 -0.947 2.406 -0.521 -0.338 0.859 -0.487 -0.316 0.803 18 C 13 0.9686 -0.1244 -0.2153 0.2021 -0.1104 0.9731 0.1449 0.9861 0.0818 -0.0018 -0.0015 0.0033 -0.958 -0.814 1.771 -0.342 -0.29 0.632 -0.319 -0.272 0.591 19 H 1 0.5327 0.8461 0.0194 0.055 -0.0575 0.9968 0.8445 -0.5299 -0.0772 -0.0021 -0.0014 0.0035 -1.114 -0.773 1.887 -0.397 -0.276 0.673 -0.372 -0.258 0.629 20 H 1 0.6677 0.7426 0.0518 0.7441 -0.6638 -0.0754 0.0216 -0.0889 0.9958 -0.0841 -0.0778 0.1619 -3.243 -3.002 6.245 -1.157 -1.071 2.228 -1.082 -1.001 2.083 21 N 14 0.9909 0.1315 -0.029 -0.1275 0.9854 0.1132 0.0435 -0.1084 0.9932 -0.0901 -0.0825 0.1726 -3.476 -3.182 6.658 -1.24 -1.135 2.376 -1.16 -1.061 2.221 22 N 14 -0.5135 0.8503 0.1151 0.0463 -0.1065 0.9932 0.8569 0.5153 0.0153 -0.0043 -0.004 0.0083 -2.307 -2.147 4.455 -0.823 -0.766 1.59 -0.77 -0.716 1.486 23 H 1 0.0599 -0.0398 0.9974 -0.1615 0.9857 0.049 0.985 0.164 -0.0527 -0.005 -0.0026 0.0076 -2.679 -1.396 4.075 -0.956 -0.498 1.454 -0.894 -0.466 1.359 24 H 1 0.2009 0.979 0.0345 0.9789 -0.1992 -0.0455 0.0377 -0.0429 0.9984 -0.0229 -0.0025 0.0254 -0.883 -0.095 0.979 -0.315 -0.034 0.349 -0.295 -0.032 0.326 25 N 14 PT20561.200S 2024-09-28T02:43:40.000 -19.30095 -14.52850 -14.52071 -14.36426 -14.36283 -10.37211 -10.36793 -10.36653 -10.36452 -10.35013 -10.29105 -10.29008 -10.27776 -6.80809 -1.17020 -1.16216 -1.02273 -0.99026 -0.88645 -0.87979 -0.86416 -0.78474 -0.76821 -0.73931 -0.71690 -0.67706 -0.67264 -0.61278 -0.60397 -0.59063 -0.57420 -0.56802 -0.56143 -0.56008 -0.55616 -0.54875 -0.53545 -0.50314 -0.47401 -0.44878 -0.44622 -0.43520 -0.43239 -0.42252 -0.40827 -0.36163 -0.32351 -0.31414 -0.30802 -0.29464 -0.21838 0.05284 0.07774 0.09578 0.12478 0.14072 0.16283 0.16469 0.17457 0.17604 0.18903 0.20037 0.20522 0.21224 0.21871 0.23084 0.23208 0.23628 0.24312 0.25975 0.28297 0.29229 0.30721 0.34670 0.35380 0.37121 0.38985 0.39775 0.41220 0.42920 0.43583 0.43901 0.45635 0.48104 0.49194 0.49905 0.51064 0.52263 0.53729 0.53777 0.54703 0.55231 0.55773 0.57231 0.59606 0.59900 0.61078 0.61761 0.62131 0.63735 0.66541 0.67182 0.67995 0.70381 0.70814 0.71233 0.71439 0.71735 0.73306 0.73546 0.73763 0.74506 0.75809 0.76433 0.77565 0.78265 0.79445 0.80008 0.80875 0.82011 0.84623 0.85287 0.88434 0.88965 0.89460 0.92478 0.95523 0.97179 0.99529 1.00934 1.02613 1.05588 1.06628 1.08032 1.09330 1.10307 1.13041 1.14477 1.16359 1.17931 1.20893 1.21071 1.21725 1.23120 1.25041 1.26206 1.29791 1.30740 1.32526 1.33999 1.34930 1.35718 1.36359 1.37486 1.39058 1.42959 1.44013 1.46546 1.50394 1.55118 1.55495 1.57645 1.57951 1.58262 1.59287 1.60777 1.65673 1.67378 1.71804 1.72711 1.75036 1.76803 1.78341 1.79013 1.81147 1.82382 1.82436 1.84437 1.86174 1.88491 1.89658 1.90341 1.92290 1.93086 1.94536 1.94996 1.96148 1.98300 1.98526 2.00457 2.00575 2.02040 2.03800 2.05991 2.07520 2.09932 2.10553 2.11232 2.11998 2.14654 2.17472 2.23163 2.25034 2.27921 2.31164 2.34836 2.35980 2.36412 2.37317 2.38512 2.40632 2.42287 2.43148 2.44509 2.47058 2.48641 2.52810 2.53881 2.56215 2.57700 2.65475 2.69714 2.71744 2.72357 2.75564 2.76837 2.78727 2.80794 2.81334 2.83778 2.85108 2.86677 2.87488 2.88215 2.89500 2.91691 2.94942 2.96151 2.98677 3.00542 3.02321 3.05459 3.10413 3.13108 3.14564 3.17617 3.19712 3.26392 3.34285 3.36119 3.43016 3.43941 3.53674 3.64555 3.66607 3.70869 -19.30096 -14.52706 -14.51936 -14.36461 -14.36312 -10.37279 -10.36793 -10.36642 -10.36437 -10.35013 -10.28800 -10.28716 -10.27776 -6.80528 -1.17011 -1.16042 -1.01959 -0.98409 -0.88512 -0.87753 -0.86415 -0.78467 -0.76659 -0.73833 -0.70418 -0.67479 -0.66997 -0.61237 -0.60326 -0.58471 -0.56929 -0.56763 -0.56108 -0.55827 -0.54969 -0.54789 -0.53130 -0.50313 -0.47380 -0.44631 -0.43247 -0.42309 -0.42034 -0.41895 -0.40801 -0.35283 -0.32343 -0.30662 -0.30461 -0.29416 -0.00601 0.07635 0.08189 0.09592 0.12503 0.14094 0.16313 0.17451 0.17620 0.18935 0.19572 0.20047 0.20598 0.21406 0.21805 0.23309 0.23673 0.24303 0.24535 0.26093 0.28292 0.29232 0.30752 0.34748 0.35261 0.37273 0.39291 0.40014 0.41304 0.43457 0.44072 0.45220 0.45857 0.48132 0.49454 0.50713 0.51354 0.52369 0.53846 0.53904 0.54805 0.55688 0.56067 0.57387 0.59645 0.60025 0.61370 0.62188 0.62777 0.63762 0.66780 0.67328 0.69150 0.70465 0.70869 0.71343 0.71650 0.71926 0.73435 0.73749 0.74050 0.74644 0.75968 0.76455 0.77852 0.78364 0.79734 0.80283 0.81131 0.82081 0.85070 0.85463 0.88605 0.89019 0.89486 0.92834 0.95590 0.97297 0.99676 1.01271 1.02680 1.05619 1.06696 1.08147 1.09396 1.11168 1.13616 1.14535 1.16404 1.18057 1.21287 1.21586 1.23134 1.23393 1.25296 1.26305 1.29931 1.30852 1.32755 1.34117 1.35149 1.35925 1.37324 1.37596 1.39168 1.43135 1.44127 1.46807 1.50484 1.55951 1.56771 1.57826 1.58292 1.59354 1.60028 1.61212 1.65692 1.67402 1.72383 1.72743 1.75309 1.76821 1.78616 1.79085 1.81194 1.82449 1.82592 1.84455 1.86186 1.88538 1.89740 1.90397 1.92335 1.93095 1.94768 1.95156 1.96279 1.98482 1.98732 2.00609 2.01455 2.02198 2.03990 2.06374 2.07542 2.10523 2.10864 2.11880 2.13291 2.14685 2.17507 2.23224 2.25038 2.27983 2.31282 2.34899 2.36640 2.37415 2.37607 2.38552 2.40682 2.42474 2.43220 2.44714 2.47253 2.49004 2.52812 2.54271 2.56319 2.58157 2.65907 2.70396 2.71766 2.72381 2.76014 2.77360 2.78782 2.81068 2.81749 2.84066 2.85298 2.86724 2.87667 2.88216 2.90339 2.91913 2.95106 2.96374 2.98942 3.00823 3.02468 3.05470 3.10558 3.13145 3.14621 3.17715 3.19836 3.26532 3.34297 3.36286 3.43035 3.44218 3.53904 3.64647 3.66642 3.70951 2-A. -1.93510422e+00 2.17841898e+00 -5.44940622e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9185 5.5370 -0.1385 7.4074 -75.7157 -67.3770 -83.8192 3.0502 3.4378 -0.1344 -0.0784 8.2603 -8.1819 3.0502 3.4378 -0.1344 -93.7327 55.8402 -5.5873 14.4947 9.3137 -6.9237 -14.2873 -0.1531 8.8246 6.6455 -2510.8177 -1478.8638 -221.1841 13.6241 41.8077 42.4299 7.6510 21.1700 -3.0142 -628.1664 -468.9102 -333.9824 -3.8983 -11.5035 10.6326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -630.4561121 0.759802 0. 0.750067 6.238E-9 6.843E-6 1.1640489,3.6934585,-4.8575074,3.6980093,-1.1069152,3.8535865 C01 [X(C8H12B1N4O1)] 1.5095589 -2.3817499 -0.7359393 0.000012381 0.000013309 0.000006103 -0.000011288 -0.000003849 -0.000003679 0.000000212 0.000000445 0.000000776 -0.000001353 0.000001369 -0.000000608 -0.000032224 0.000019580 0.000001195 0.000003817 0.000002844 -0.000001278 0.000000253 -0.000001706 0.000001350 -0.000006025 0.000001662 0.000000294 0.000003683 -0.000001811 -0.000015547 -0.000000305 -0.000002603 0.000001747 -0.000008022 -0.000002746 0.000012226 0.000005486 0.000003639 0.000000556 -0.000000567 -0.000001830 -0.000000430 -0.000001662 0.000001107 -0.000000666 0.000000668 0.000000104 0.000000505 0.000008546 -0.000008154 0.000001565 0.000003063 -0.000002346 0.000006277 -0.000002479 -0.000007092 -0.000004867 -0.000000623 0.000000534 -0.000002078 0.000001716 0.000001290 0.000002357 0.000006079 0.000003298 0.000002909 -0.000000772 -0.000001715 -0.000005095 -0.000005933 0.000000614 -0.000003907 -0.000002666 0.000004501 0.000001810 0.000016036 -0.000008373 0.000001893 0.000011976 -0.000012070 -0.000003409 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.9879,2.1879,.3406;-1.6412,2.7113,.6258;-3.9117,2.7829,.3849;-1.4195,3.7479,.9174;-1.5312,.6463,.1176;2.3948,1.427,1.5871;1.3652,1.6205,1.245;2.7922,1.9862,2.4363;3.1764,.527,1.0026;4.2153,.328,1.3002;2.7278,-.2783,-.017;3.6171,-.4427,-1.0951;4.5817,-.8612,-.7564;3.1544,-1.1442,-1.8017;3.8023,.5146,-1.6095;-1.0497,-.804,-.1675;-1.263,-2.9845,-.6458;.0638,-2.712,-.4951;-1.7757,-3.9128,-.8757;.9308,-3.3609,-.5673;.1678,-1.3711,-.2037;-1.9207,-1.7959,-.44;1.0538,-.8592,-.0619;-2.918,-1.5974,-.4688;-.7212,1.7863,.4971;-2.9573,.9172,.0272; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 72 C1[X(C8H12BN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.9879,2.1879,.3406;-1.6412,2.7113,.6258;-3.9117,2.7829,.3849;-1.4195,3.7479,.9174;-1.5312,.6463,.1176;2.3948,1.427,1.5871;1.3652,1.6205,1.245;2.7922,1.9862,2.4363;3.1764,.527,1.0026;4.2153,.328,1.3002;2.7278,-.2783,-.017;3.6171,-.4427,-1.0951;4.5817,-.8612,-.7564;3.1544,-1.1442,-1.8017;3.8023,.5146,-1.6095;-1.0497,-.804,-.1675;-1.263,-2.9845,-.6458;.0638,-2.712,-.4951;-1.7757,-3.9128,-.8757;.9308,-3.3609,-.5673;.1678,-1.3711,-.2037;-1.9207,-1.7959,-.44;1.0538,-.8592,-.0619;-2.918,-1.5974,-.4688;-.7212,1.7863,.4971;-2.9573,.9172,.0272; 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 24 25 26 12 12 1 1 11 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 14 1 1 14 14 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 0 0 1 1 3 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 2 1 1 2 2 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_OMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 5 5 5 6 6 6 9 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 16 25 26 7 8 9 10 11 12 23 13 14 15 21 22 18 19 22 20 21 23 24 1.4727 1.0997 1.3092 1.0994 1.311 1.5546 1.449 1.4543 1.102 1.0917 1.3276 1.0988 1.3746 1.4072 1.7725 1.1047 1.098 1.1025 1.3436 1.3478 1.3628 1.0851 1.374 1.0853 1.3762 1.033 1.0173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 16 16 25 7 7 8 6 6 10 9 9 12 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 11 2 1 1 1 1 2 2 2 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 26 3 26 26 4 25 25 25 26 26 8 9 9 10 11 11 12 23 23 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 21 5 5 124.6175 111.7101 123.6723 124.8123 111.8372 123.3498 127.5062 117.778 114.704 119.4487 122.1678 118.3831 124.0737 122.1118 113.7823 115.498 121.2665 122.6279 111.1737 107.5378 111.2388 108.8557 108.9904 108.9841 132.7939 121.5685 105.6362 130.8781 106.0492 123.0725 130.6002 106.9688 122.4304 110.3916 124.3601 125.221 110.9542 119.7142 129.3316 167.3933 100.8638 100.8844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 26 26 2 3 1 4 25 25 26 26 16 26 16 25 7 7 8 8 6 6 10 10 9 9 9 23 23 23 9 12 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 20 16 18 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 2 2 2 2 26 26 25 25 16 16 16 16 25 25 26 26 9 9 9 9 11 11 11 11 12 12 12 12 12 12 23 23 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 21 23 23 4 25 4 25 5 5 5 5 21 22 21 22 2 2 1 1 10 11 10 11 12 23 12 23 13 14 15 13 14 15 21 21 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 23 11 11 0.3459 -179.9514 -179.5357 0.1669 -0.2221 179.895 -0.0117 179.6961 -3.3199 176.1748 178.0057 -2.4996 -178.8426 -0.1336 179.0714 0.2289 178.2921 -3.9049 -1.9599 175.8431 137.0633 -34.225 -44.9253 143.7864 58.0111 177.0818 -63.6533 -130.8317 -11.7609 107.504 -152.5681 36.7739 179.4591 -2.3573 -0.0938 178.0897 -179.5232 0.4951 0.0918 -179.8899 -0.1264 -179.8251 179.6945 -0.0042 -0.055 179.9245 179.7834 -0.2371 0.062 -178.1025 -179.6669 2.1686 -157.1537 20.7621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00071 0.00223 0.00351 0.00740 0.00818 0.00883 0.01188 0.01319 0.01372 0.01556 0.01597 0.02027 0.02150 0.02338 0.02756 0.02960 0.03850 0.04132 0.04287 0.04619 0.05356 0.05517 0.06279 0.06315 0.07654 0.08891 0.09753 0.10243 0.10551 0.11107 0.11514 0.11714 0.12207 0.13055 0.14043 0.14209 0.15616 0.18737 0.18986 0.19152 0.21117 0.22398 0.23387 0.24127 0.25510 0.30106 0.30979 0.33093 0.33260 0.33703 0.34390 0.34889 0.35016 0.35164 0.35381 0.36306 0.36930 0.38343 0.38565 0.39125 0.40632 0.42286 0.43318 0.46068 0.46982 0.48329 0.49653 0.58447 0.62643 0.67502 0.77279 Angle between quadratic step and forces= 79.74 degrees. 1 2 0.00028577 0.00000010 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.78295 2.07815 2.47402 2.07755 2.47746 2.93768 2.73822 2.74831 2.08255 2.06294 2.50875 2.07652 2.59758 2.65918 3.34961 2.08749 2.07491 2.08334 2.53907 2.54705 2.57541 2.05057 2.59641 2.05098 2.60063 1.95204 1.92240 2.17499 1.94971 2.15849 2.17839 1.95193 2.15286 2.22540 2.05561 2.00196 2.08477 2.13223 2.06618 2.16549 2.13125 1.98588 2.01582 2.11650 2.14026 1.94035 1.87689 1.94148 1.89989 1.90224 1.90213 2.31769 2.12177 1.84370 2.28425 1.85091 2.14802 2.27940 1.86696 2.13681 1.92670 2.17049 2.18552 1.93652 2.08941 2.25726 2.92156 1.76041 1.76076 0.00604 -3.14075 -3.13349 0.00291 -0.00388 3.13976 -0.00020 3.13629 -0.05794 3.07483 3.10679 -0.04363 -3.12139 -0.00233 3.12539 0.00400 3.11178 -0.06815 -0.03421 3.06904 2.39221 -0.59734 -0.78409 2.50955 1.01248 3.09066 -1.11096 -2.28344 -0.20527 1.87630 -2.66281 0.64183 3.13215 -0.04114 -0.00164 3.10825 -3.13327 0.00864 0.00160 -3.13967 -0.00221 -3.13854 3.13626 -0.00007 -0.00096 3.14027 3.13781 -0.00414 0.00108 -3.10847 -3.13578 0.03785 -2.74285 0.36237 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -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 -0.00001 -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 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00005 0.00002 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00020 0.00015 0.00005 -0.00003 -0.00006 0.00009 0.00003 -0.00004 0.00001 -0.00009 0.00009 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00010 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00011 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00000 -0.00003 -0.00001 0.00012 0.00008 0.00002 -0.00002 -0.00036 0.00007 -0.00040 0.00003 0.00072 0.00073 0.00071 0.00030 0.00031 0.00029 0.00062 0.00108 -0.00003 -0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00003 -0.00005 -0.00012 -0.00007 -0.00003 0.00003 -0.00004 0.00006 0.00005 0.00014 -0.00001 0.00001 0.00004 0.00006 -0.00072 -0.00074 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00005 0.00002 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00020 0.00015 0.00005 -0.00003 -0.00006 0.00009 0.00003 -0.00004 0.00001 -0.00009 0.00009 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00010 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00011 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00000 -0.00003 -0.00001 0.00012 0.00008 0.00002 -0.00002 -0.00036 0.00007 -0.00040 0.00003 0.00072 0.00073 0.00071 0.00030 0.00031 0.00029 0.00062 0.00108 -0.00003 -0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00003 -0.00005 -0.00012 -0.00007 -0.00003 0.00003 -0.00004 0.00006 0.00005 0.00014 -0.00001 0.00001 0.00004 0.00006 -0.00072 -0.00074 2.78290 2.07815 2.47406 2.07756 2.47747 2.93774 2.73824 2.74822 2.08255 2.06293 2.50875 2.07652 2.59758 2.65920 3.34960 2.08749 2.07492 2.08334 2.53906 2.54705 2.57540 2.05057 2.59642 2.05098 2.60064 1.95203 1.92240 2.17498 1.94972 2.15848 2.17836 1.95194 2.15287 2.22521 2.05576 2.00201 2.08474 2.13217 2.06626 2.16552 2.13121 1.98588 2.01573 2.11659 2.14020 1.94035 1.87688 1.94147 1.89990 1.90226 1.90212 2.31759 2.12187 1.84370 2.28426 1.85091 2.14801 2.27943 1.86695 2.13679 1.92670 2.17047 2.18554 1.93651 2.08942 2.25726 2.92146 1.76036 1.76074 0.00600 -3.14078 -3.13352 0.00289 -0.00385 3.13979 -0.00019 3.13630 -0.05792 3.07484 3.10682 -0.04361 -3.12138 -0.00233 3.12536 0.00398 3.11191 -0.06807 -0.03419 3.06902 2.39184 -0.59727 -0.78450 2.50957 1.01321 3.09139 -1.11025 -2.28314 -0.20496 1.87658 -2.66220 0.64290 3.13212 -0.04119 -0.00166 3.10822 -3.13322 0.00861 0.00164 -3.13972 -0.00233 -3.13861 3.13623 -0.00005 -0.00100 3.14033 3.13786 -0.00400 0.00108 -3.10846 -3.13574 0.03791 -2.74357 0.36163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001280 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.153221e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 5 5 5 6 6 6 9 9 11 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 16 25 26 7 8 9 10 11 12 23 13 14 15 21 22 18 19 22 20 21 23 24 1.4727 1.0997 1.3092 1.0994 1.311 1.5546 1.449 1.4543 1.102 1.0917 1.3276 1.0988 1.3746 1.4072 1.7725 1.1047 1.098 1.1025 1.3436 1.3478 1.3628 1.0851 1.374 1.0853 1.3762 1.033 1.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 16 16 25 7 7 8 6 6 10 9 9 12 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 11 2 1 1 1 1 2 2 2 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 25 26 3 26 26 4 25 25 25 26 26 8 9 9 10 11 11 12 23 23 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 21 5 5 124.6175 111.7101 123.6723 124.8123 111.8372 123.3498 127.5062 117.778 114.704 119.4487 122.1678 118.3831 124.0737 122.1118 113.7823 115.498 121.2665 122.6279 111.1737 107.5378 111.2388 108.8557 108.9904 108.9841 132.7939 121.5685 105.6362 130.8781 106.0492 123.0725 130.6002 106.9688 122.4304 110.3916 124.3601 125.221 110.9542 119.7142 129.3316 167.3933 100.8638 100.8844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 26 26 2 3 1 4 25 25 26 26 16 26 16 25 7 7 8 8 6 6 10 10 9 9 9 23 23 23 9 12 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 20 16 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 2 2 2 2 26 26 25 25 16 16 16 16 25 25 26 26 9 9 9 9 11 11 11 11 12 12 12 12 12 12 23 23 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 21 23 4 25 4 25 5 5 5 5 21 22 21 22 2 2 1 1 10 11 10 11 12 23 12 23 13 14 15 13 14 15 21 21 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 23 11 0.3459 -179.9514 -179.5357 0.1669 -0.2221 179.895 -0.0117 179.6961 -3.3199 176.1748 178.0057 -2.4996 -178.8426 -0.1336 179.0714 0.2289 178.2921 -3.9049 -1.9599 175.8431 137.0633 -34.225 -44.9253 143.7864 58.0111 177.0818 -63.6533 -130.8317 -11.7609 107.504 -152.5681 36.7739 179.4591 -2.3573 -0.0938 178.0897 -179.5232 0.4951 0.0918 -179.8899 -0.1264 -179.8251 179.6945 -0.0042 -0.055 179.9245 179.7834 -0.2371 0.062 -178.1025 -179.6669 2.1686 -157.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 270 A 256 A 256 434 270 51 50 821.5107746770 26 26 26 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 -0.0141597734 0.000000 1.472673 0.000000 1.099711 2.284340 0.000000 2.286051 1.099394 2.725054 0.000000 2.132643 2.129425 3.209838 3.204939 0.000000 5.577290 4.343157 6.561687 4.514811 4.264086 0.000000 4.482144 3.257617 5.471474 3.519608 3.257194 1.102038 0.000000 6.151567 4.843424 7.055849 4.811298 5.085574 1.091659 1.894506 0.000000 6.418402 5.303105 7.464065 5.612785 4.791612 1.327572 2.129501 2.081350 0.000000 7.501118 6.358805 8.538921 6.602520 5.875599 2.145814 3.129967 2.462867 1.098847 0.000000 6.235368 5.332883 7.322290 5.855192 4.360348 2.364743 2.656042 3.339236 1.374583 2.077296 0.000000 7.253129 6.368631 8.323348 6.854060 5.400209 3.490514 3.847517 4.364664 2.352651 2.586307 1.407179 0.000000 8.234051 7.307412 9.312359 7.749799 6.356447 3.938319 4.528785 4.637160 2.645046 2.403737 2.079261 1.104651 0.000000 7.308950 6.614831 8.374570 7.228168 5.370759 4.321098 4.486284 5.281186 3.264638 3.593674 2.029020 1.097997 1.791601 0.000000 7.260196 6.281289 8.284278 6.641276 5.607798 3.609962 3.912858 4.422047 2.686144 2.944810 2.078349 1.102456 1.796733 1.791247 0.000000 3.600895 3.651939 4.621908 4.693967 1.554554 4.463280 3.702067 5.415262 4.582732 5.581784 3.816929 4.771847 5.662408 4.523378 5.230750 0.000000 5.541014 5.848308 6.429732 6.913278 3.719950 6.150367 5.629281 7.116980 5.895518 6.691152 4.862702 5.520765 6.219417 4.923058 6.231446 2.242538 0.000000 5.832743 5.794486 6.839099 6.776834 3.768038 5.186588 4.846874 6.173326 4.735329 5.449751 3.639879 4.258676 4.889292 3.703673 5.062631 2.233333 1.362846 0.000000 6.337884 6.793548 7.140392 7.875849 4.672558 7.209201 6.706754 8.162912 6.911179 7.655796 5.850550 6.416594 7.052845 5.729602 7.159285 3.270099 1.085115 2.229459 0.000000 6.853485 6.701550 7.880548 7.633022 4.752761 5.450615 5.318608 6.409199 4.756480 5.280508 3.610377 4.001407 4.428697 3.373709 4.934780 3.258845 2.227212 1.085333 2.779313 0.000000 4.787631 4.541646 5.851883 5.475391 2.657055 3.999456 3.532965 5.012767 3.756310 4.640118 2.789731 3.681595 4.477446 3.394783 4.329182 1.343616 2.201366 1.376194 3.269482 2.161908 0.000000 4.197535 4.639931 5.060646 5.729497 2.535183 5.754963 5.030706 6.692376 5.784279 6.722321 4.908232 5.738289 6.576827 5.294864 6.281688 1.347840 1.373959 2.186426 2.166197 3.255200 2.144341 0.000000 5.077643 4.526005 6.174210 5.319897 2.996871 3.121572 2.820239 4.166410 2.749644 3.641417 1.772536 2.794954 3.595612 2.742400 3.440534 2.106893 3.197731 2.144919 4.241806 2.555216 1.032973 3.141315 0.000000 3.871594 4.625340 4.572069 5.721860 2.702162 6.449818 5.624801 7.340856 6.619743 7.597443 5.815482 6.665876 7.541235 6.233475 7.136195 2.052031 2.166658 3.183413 2.613744 4.234703 3.105469 1.017290 4.060273 0.000000 2.307346 1.311014 3.344447 2.124182 1.449004 3.320623 2.222600 4.017985 4.127065 5.209681 4.052453 5.130696 6.058121 5.375145 5.149464 2.694285 4.935625 4.672824 5.956231 5.509586 3.354134 3.892159 3.234436 4.148329 0.000000 1.309197 2.304159 2.125996 3.342162 1.454341 5.598014 4.545498 6.324749 6.223015 7.308467 5.809592 6.806714 7.785401 6.704224 6.966567 2.576640 4.306608 4.750861 5.053786 5.811407 3.880147 2.941697 4.387717 2.563386 2.444620 0.000000 C8H12BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:3.3707,-1.6191,-.2697;2.1485,-2.4388,-.216;4.3896,-2.022,-.3643;2.127,-3.5372,-.2594;1.6501,-.3727,-.0853;-2.0443,-2.2591,.9027;-1.0008,-2.15,.5652;-2.3205,-3.1117,1.526;-2.9866,-1.3812,.5806;-4.0408,-1.4731,.8769;-2.708,-.2373,-.1288;-3.6251,.0827,-1.1469;-4.6466,.1971,-.7422;-3.3095,1.0371,-1.5886;-3.6351,-.6903,-1.9328;.9037,.9836,.0567;.7017,3.2072,.2653;-.5493,2.6665,.267;1.0299,4.2382,.3481;-1.5227,3.1387,.3537;-.3985,1.3048,.1373;1.5715,2.1517,.1343;-1.1719,.6227,.0787;2.588,2.1552,.0924;1.0709,-1.7008,-.1027;3.1004,-.3407,-.1882; 0.7731261 0.5006908 0.3212711 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -630.456112106361 -630.456112106 1 0.7598 6.241016082994e+02 -3.109177446378e+03 1.033123111069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572711394 LenY= 1572638053 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. 0.7598 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7840 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.56D-14 1.23D-09 XBig12= 1.59D+02 6.11D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.56D-14 1.23D-09 XBig12= 1.97D+01 9.68D-01. 78 vectors produced by pass 2 Test12= 2.56D-14 1.23D-09 XBig12= 4.88D-01 1.74D-01. 78 vectors produced by pass 3 Test12= 2.56D-14 1.23D-09 XBig12= 9.17D-03 2.44D-02. 78 vectors produced by pass 4 Test12= 2.56D-14 1.23D-09 XBig12= 9.42D-05 1.46D-03. 78 vectors produced by pass 5 Test12= 2.56D-14 1.23D-09 XBig12= 8.24D-07 1.01D-04. 76 vectors produced by pass 6 Test12= 2.56D-14 1.23D-09 XBig12= 6.82D-09 9.79D-06. 47 vectors produced by pass 7 Test12= 2.56D-14 1.23D-09 XBig12= 6.51D-11 7.68D-07. 13 vectors produced by pass 8 Test12= 2.56D-14 1.23D-09 XBig12= 4.39D-13 6.01D-08. 3 vectors produced by pass 9 Test12= 2.56D-14 1.23D-09 XBig12= 4.39D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.04D-15 Solved reduced A of dimension 607 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.603 -34.056 177.683 -3.255 -0.605 74.505 156.627 -24.645 172.751 -2.137 -1.361 86.511 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 C C H H B C H H C H O C H H H C C C H H N N H H N N 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.03497 0.03731 -0.00439 -0.00452 0.04409 -0.00006 0.00001 0.00000 0.00005 0.00000 -0.00094 0.00001 -0.00000 -0.00000 0.00000 -0.03224 -0.00145 -0.00075 -0.00026 -0.00031 0.02250 0.02458 -0.00114 -0.00125 -0.02105 -0.02000 39.31465 41.94432 -19.60412 -20.21846 63.23566 -0.06811 0.05826 0.00130 0.05317 0.00095 0.56944 0.01227 -0.00651 -0.00610 0.00386 -36.24283 -1.62697 -0.83802 -1.14805 -1.40219 7.26839 7.94213 -5.08070 -5.58030 -6.80147 -6.46369 14.02844 14.96678 -6.99524 -7.21445 22.56406 -0.02430 0.02079 0.00046 0.01897 0.00034 0.20319 0.00438 -0.00232 -0.00218 0.00138 -12.93234 -0.58054 -0.29903 -0.40965 -0.50033 2.59354 2.83395 -1.81292 -1.99119 -2.42693 -2.30641 13.11396 13.99112 -6.53923 -6.74415 21.09315 -0.02272 0.01943 0.00043 0.01773 0.00032 0.18995 0.00409 -0.00217 -0.00204 0.00129 -12.08931 -0.54270 -0.27953 -0.38295 -0.46772 2.42447 2.64921 -1.69474 -1.86139 -2.26873 -2.15606 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 -0.137955 -0.154694 0.023099 -0.021312 -0.109071 0.001923 0.003357 0.000992 0.001576 0.000998 0.001771 0.001328 0.000892 0.001216 0.001038 0.011479 -0.008494 -0.009645 -0.001676 0.001926 -0.080507 -0.089514 0.004981 0.007325 -0.003255 -0.025292 -0.151923 -0.146359 -0.019256 0.025387 -0.108049 -0.000649 -0.000914 -0.000317 -0.000692 -0.000449 -0.000892 -0.000638 -0.000419 -0.000633 -0.000560 0.012171 -0.005088 -0.008096 0.003182 -0.000506 -0.079385 -0.079627 -0.000955 -0.002345 -0.022001 -0.006408 0.289877 0.301053 -0.003843 -0.004075 0.217120 -0.001274 -0.002443 -0.000675 -0.000883 -0.000550 -0.000878 -0.000690 -0.000473 -0.000583 -0.000479 -0.023650 0.013583 0.017742 -0.001506 -0.001420 0.159891 0.169141 -0.004026 -0.004980 0.025256 0.031700 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 -0.002090 0.002821 -0.010836 0.007404 -0.004477 0.001072 0.002290 0.000863 0.000486 0.000264 -0.000270 -0.000058 -0.000071 -0.000391 0.000083 -0.004806 -0.001572 -0.001844 0.000725 -0.002519 -0.003561 -0.002198 0.005595 0.001663 -0.004063 0.003105 0.031281 0.034874 -0.002520 0.001624 0.024360 -0.000769 -0.001160 -0.000685 -0.000356 -0.000261 -0.000086 0.000432 0.000151 0.000697 0.000569 -0.001392 0.001452 0.001052 0.000114 -0.000332 0.004928 0.011233 0.000180 -0.000676 0.000906 0.002289 -0.021214 -0.018519 0.000090 0.000619 -0.016859 -0.000334 -0.000455 -0.000334 0.000063 -0.000038 0.000120 0.000051 0.000008 -0.000061 0.000071 0.002767 -0.002251 -0.001885 0.000384 0.000193 -0.021459 -0.027446 0.000069 0.000007 -0.001884 -0.002109 0.0461 0.9979 0.0445 0.9963 -0.0427 -0.0746 0.0725 -0.0478 0.9962 -0.153 -0.1402 0.2932 -20.527 -18.814 39.341 -7.324 -6.713 14.038 -6.847 -6.276 13.123 1 C 13 0.9377 -0.3371 -0.0847 0.3393 0.9406 0.0125 0.0754 -0.0405 0.9963 -0.1589 -0.1456 0.3044 -21.317 -19.536 40.854 -7.607 -6.971 14.578 -7.111 -6.517 13.627 2 C 13 0.2356 0.9714 0.0281 0.0739 -0.0467 0.9962 0.969 -0.2326 -0.0828 -0.0219 -0.004 0.0259 -11.675 -2.152 13.827 -4.166 -0.768 4.934 -3.894 -0.718 4.612 3 H 1 0.9852 -0.151 -0.0814 0.0762 -0.0402 0.9963 0.1537 0.9877 0.0281 -0.0226 -0.004 0.0266 -12.048 -2.121 14.169 -4.299 -0.757 5.056 -4.019 -0.708 4.726 4 H 1 0.8027 0.5957 -0.0288 -0.5917 0.8015 0.0863 0.0745 -0.0522 0.9959 -0.1133 -0.1066 0.2198 -19.393 -18.244 37.637 -6.92 -6.51 13.43 -6.469 -6.086 12.554 5 B 11 0.1615 0.1849 0.9694 -0.3653 0.9237 -0.1153 0.9168 0.3355 -0.2167 -0.0015 -0.001 0.0025 -0.197 -0.138 0.335 -0.07 -0.049 0.12 -0.066 -0.046 0.112 6 C 13 0.1835 0.0153 0.9829 -0.3875 0.92 0.0581 0.9034 0.3916 -0.1748 -0.0027 -0.0019 0.0046 -1.423 -1.018 2.44 -0.508 -0.363 0.871 -0.475 -0.339 0.814 7 H 1 0.2899 0.1114 0.9506 -0.4359 0.8996 0.0275 0.8521 0.4223 -0.3093 -9.0E-4 -7.0E-4 0.0017 -0.492 -0.398 0.89 -0.176 -0.142 0.318 -0.164 -0.133 0.297 8 H 1 0.2089 -0.4908 0.8458 -0.1 0.8497 0.5178 0.9728 0.1928 -0.1284 -0.001 -7.0E-4 0.0017 -0.135 -0.095 0.231 -0.048 -0.034 0.082 -0.045 -0.032 0.077 9 C 13 0.1699 -0.0523 0.9841 -0.1602 0.9838 0.0799 0.9723 0.1713 -0.1588 -6.0E-4 -5.0E-4 0.0011 -0.316 -0.264 0.58 -0.113 -0.094 0.207 -0.105 -0.088 0.194 10 H 1 0.0541 0.7622 -0.6451 0.0931 0.6394 0.7632 0.9942 -0.1013 -0.0364 -0.001 -8.0E-4 0.0018 0.073 0.057 -0.13 0.026 0.02 -0.047 0.024 0.019 -0.043 11 O 17 -0.195 -0.3568 0.9136 -0.0508 0.9339 0.3539 0.9795 -0.0226 0.2003 -8.0E-4 -6.0E-4 0.0014 -0.108 -0.083 0.19 -0.038 -0.029 0.068 -0.036 -0.028 0.063 12 C 13 -0.1167 -0.2138 0.9699 0.0278 0.9755 0.2184 0.9928 -0.0524 0.1079 -5.0E-4 -4.0E-4 9.0E-4 -0.263 -0.224 0.487 -0.094 -0.08 0.174 -0.088 -0.075 0.162 13 H 1 -0.3598 -0.4098 0.8382 0.0206 0.8947 0.4463 0.9328 -0.1778 0.3135 -9.0E-4 -7.0E-4 0.0015 -0.455 -0.359 0.813 -0.162 -0.128 0.29 -0.152 -0.12 0.271 14 H 1 -0.2823 -0.3287 0.9012 -0.155 0.9428 0.2953 0.9467 0.0563 0.3171 -7.0E-4 -6.0E-4 0.0012 -0.364 -0.294 0.659 -0.13 -0.105 0.235 -0.122 -0.098 0.22 15 H 1 0.0294 -0.0726 0.9969 0.7375 0.6748 0.0274 -0.6747 0.7344 0.0734 -0.0239 0.007 0.0169 -3.206 0.943 2.263 -1.144 0.337 0.807 -1.069 0.315 0.755 16 C 13 0.9361 0.3508 -0.0251 -0.3442 0.9283 0.1405 0.0726 -0.1229 0.9898 -0.0091 -0.0048 0.014 -1.224 -0.65 1.874 -0.437 -0.232 0.669 -0.408 -0.217 0.625 17 C 13 0.831 0.5562 0.0061 -0.5545 0.8277 0.0864 0.043 -0.0752 0.9962 -0.0109 -0.0071 0.0179 -1.459 -0.947 2.406 -0.521 -0.338 0.859 -0.487 -0.316 0.803 18 C 13 0.9686 -0.1244 -0.2153 0.2021 -0.1104 0.9731 0.1449 0.9861 0.0818 -0.0018 -0.0015 0.0033 -0.958 -0.814 1.771 -0.342 -0.29 0.632 -0.319 -0.272 0.591 19 H 1 0.5327 0.8461 0.0194 0.055 -0.0575 0.9968 0.8445 -0.5299 -0.0772 -0.0021 -0.0014 0.0035 -1.114 -0.773 1.887 -0.397 -0.276 0.673 -0.372 -0.258 0.629 20 H 1 0.6677 0.7426 0.0518 0.7441 -0.6638 -0.0754 0.0216 -0.0889 0.9958 -0.0841 -0.0778 0.1619 -3.243 -3.002 6.245 -1.157 -1.071 2.228 -1.082 -1.001 2.083 21 N 14 0.9909 0.1315 -0.029 -0.1275 0.9854 0.1132 0.0435 -0.1084 0.9932 -0.0901 -0.0825 0.1726 -3.476 -3.182 6.658 -1.24 -1.135 2.376 -1.16 -1.061 2.221 22 N 14 -0.5135 0.8503 0.1151 0.0463 -0.1065 0.9932 0.8569 0.5153 0.0153 -0.0043 -0.004 0.0083 -2.307 -2.147 4.455 -0.823 -0.766 1.59 -0.77 -0.716 1.486 23 H 1 0.0599 -0.0398 0.9974 -0.1615 0.9857 0.049 0.985 0.164 -0.0527 -0.005 -0.0026 0.0076 -2.679 -1.396 4.075 -0.956 -0.498 1.454 -0.894 -0.466 1.359 24 H 1 0.2009 0.979 0.0345 0.9789 -0.1992 -0.0455 0.0377 -0.0429 0.9984 -0.0229 -0.0025 0.0254 -0.883 -0.095 0.979 -0.315 -0.034 0.349 -0.295 -0.032 0.326 25 N 14 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2527.200S 2024-09-28T02:47:19.000 -19.30095 -14.52850 -14.52071 -14.36426 -14.36283 -10.37211 -10.36793 -10.36653 -10.36452 -10.35013 -10.29105 -10.29008 -10.27776 -6.80809 -1.17020 -1.16216 -1.02273 -0.99026 -0.88645 -0.87979 -0.86416 -0.78474 -0.76821 -0.73931 -0.71690 -0.67706 -0.67264 -0.61278 -0.60397 -0.59063 -0.57420 -0.56802 -0.56143 -0.56008 -0.55616 -0.54875 -0.53545 -0.50314 -0.47401 -0.44878 -0.44622 -0.43520 -0.43239 -0.42252 -0.40827 -0.36163 -0.32351 -0.31414 -0.30802 -0.29464 -0.21838 0.05284 0.07774 0.09578 0.12478 0.14072 0.16283 0.16469 0.17457 0.17604 0.18903 0.20037 0.20522 0.21224 0.21871 0.23084 0.23208 0.23628 0.24312 0.25975 0.28297 0.29229 0.30721 0.34670 0.35380 0.37121 0.38985 0.39775 0.41220 0.42920 0.43583 0.43901 0.45635 0.48104 0.49194 0.49905 0.51064 0.52263 0.53729 0.53777 0.54703 0.55231 0.55773 0.57231 0.59606 0.59900 0.61078 0.61761 0.62131 0.63735 0.66541 0.67182 0.67995 0.70381 0.70814 0.71233 0.71439 0.71735 0.73306 0.73546 0.73763 0.74506 0.75809 0.76433 0.77565 0.78265 0.79445 0.80008 0.80875 0.82011 0.84623 0.85287 0.88434 0.88965 0.89460 0.92478 0.95523 0.97179 0.99529 1.00934 1.02613 1.05588 1.06628 1.08032 1.09330 1.10307 1.13041 1.14477 1.16359 1.17931 1.20893 1.21071 1.21725 1.23120 1.25041 1.26206 1.29791 1.30740 1.32526 1.33999 1.34930 1.35718 1.36359 1.37486 1.39058 1.42959 1.44013 1.46546 1.50394 1.55118 1.55495 1.57645 1.57951 1.58262 1.59287 1.60777 1.65673 1.67378 1.71804 1.72711 1.75036 1.76803 1.78341 1.79013 1.81147 1.82382 1.82436 1.84437 1.86174 1.88491 1.89658 1.90341 1.92290 1.93086 1.94536 1.94996 1.96148 1.98300 1.98526 2.00457 2.00575 2.02040 2.03800 2.05991 2.07520 2.09932 2.10553 2.11232 2.11998 2.14654 2.17472 2.23163 2.25034 2.27921 2.31164 2.34836 2.35980 2.36412 2.37317 2.38512 2.40632 2.42287 2.43148 2.44509 2.47058 2.48641 2.52810 2.53881 2.56215 2.57700 2.65475 2.69714 2.71744 2.72357 2.75564 2.76837 2.78727 2.80794 2.81334 2.83778 2.85108 2.86677 2.87488 2.88215 2.89500 2.91691 2.94942 2.96151 2.98677 3.00542 3.02321 3.05459 3.10413 3.13108 3.14564 3.17617 3.19712 3.26392 3.34285 3.36119 3.43016 3.43941 3.53674 3.64555 3.66607 3.70869 -19.30096 -14.52706 -14.51936 -14.36461 -14.36312 -10.37279 -10.36793 -10.36642 -10.36437 -10.35013 -10.28800 -10.28716 -10.27776 -6.80528 -1.17011 -1.16042 -1.01959 -0.98409 -0.88512 -0.87753 -0.86415 -0.78467 -0.76659 -0.73833 -0.70418 -0.67479 -0.66997 -0.61237 -0.60326 -0.58471 -0.56929 -0.56763 -0.56108 -0.55827 -0.54969 -0.54789 -0.53130 -0.50313 -0.47380 -0.44631 -0.43247 -0.42309 -0.42034 -0.41895 -0.40801 -0.35283 -0.32343 -0.30662 -0.30461 -0.29416 -0.00601 0.07635 0.08189 0.09592 0.12503 0.14094 0.16313 0.17451 0.17620 0.18935 0.19572 0.20047 0.20598 0.21406 0.21805 0.23309 0.23673 0.24303 0.24535 0.26093 0.28292 0.29232 0.30752 0.34748 0.35261 0.37273 0.39291 0.40014 0.41304 0.43457 0.44072 0.45220 0.45857 0.48132 0.49454 0.50713 0.51354 0.52369 0.53846 0.53904 0.54805 0.55688 0.56067 0.57387 0.59645 0.60025 0.61370 0.62188 0.62777 0.63762 0.66780 0.67328 0.69150 0.70465 0.70869 0.71343 0.71650 0.71926 0.73435 0.73749 0.74050 0.74644 0.75968 0.76455 0.77852 0.78364 0.79734 0.80283 0.81131 0.82081 0.85070 0.85463 0.88605 0.89019 0.89486 0.92834 0.95590 0.97297 0.99676 1.01271 1.02680 1.05619 1.06696 1.08147 1.09396 1.11168 1.13616 1.14535 1.16404 1.18057 1.21287 1.21586 1.23134 1.23393 1.25296 1.26305 1.29931 1.30852 1.32755 1.34117 1.35149 1.35925 1.37324 1.37596 1.39168 1.43135 1.44127 1.46807 1.50484 1.55951 1.56771 1.57826 1.58292 1.59354 1.60028 1.61212 1.65692 1.67402 1.72383 1.72743 1.75309 1.76821 1.78616 1.79085 1.81194 1.82449 1.82592 1.84455 1.86186 1.88538 1.89740 1.90397 1.92335 1.93095 1.94768 1.95156 1.96279 1.98482 1.98732 2.00609 2.01455 2.02198 2.03990 2.06374 2.07542 2.10523 2.10864 2.11880 2.13291 2.14685 2.17507 2.23224 2.25038 2.27983 2.31282 2.34899 2.36640 2.37415 2.37607 2.38552 2.40682 2.42474 2.43220 2.44714 2.47253 2.49004 2.52812 2.54271 2.56319 2.58157 2.65907 2.70396 2.71766 2.72381 2.76014 2.77360 2.78782 2.81068 2.81749 2.84066 2.85298 2.86724 2.87667 2.88216 2.90339 2.91913 2.95106 2.96374 2.98942 3.00823 3.02468 3.05470 3.10558 3.13145 3.14621 3.17715 3.19836 3.26532 3.34297 3.36286 3.43035 3.44218 3.53904 3.64647 3.66642 3.70951 2-A. -1.93510415e+00 2.17842029e+00 -5.44939570e-02 1.52602863e+02 -3.40557389e+01 1.77683138e+02 -3.25530334e+00 -6.04663015e-01 7.45051893e+01 -0.0007 -0.0007 -0.0004 2.4395 4.1028 8.6425 25.6074 33.8849 69.4144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5507 33.8631 69.4060 78.3393 88.0345 99.3940 112.6109 129.9110 137.0701 157.6739 204.7834 274.6886 351.4453 370.8092 418.0072 536.8272 554.1024 624.6880 635.1145 736.8845 758.3885 760.8131 765.2921 805.2839 828.0506 868.9882 882.1629 915.1178 921.4133 937.8490 954.5969 971.4956 972.1464 996.7266 1045.2467 1086.1349 1105.3567 1124.6434 1154.2780 1176.4578 1184.2615 1192.6225 1196.2490 1260.6658 1272.8829 1287.7248 1342.2789 1347.3315 1355.8852 1431.8178 1469.4968 1473.8116 1482.4585 1494.7254 1499.3147 1508.9447 1560.0123 1573.8977 1663.7537 1754.8932 3023.0893 3069.4758 3114.6243 3127.7381 3146.6205 3147.9539 3170.0657 3256.0611 3305.0227 3324.8315 3340.2790 3630.1534 3.4696 3.6254 5.3085 3.7269 4.3677 4.4992 3.6184 5.2276 4.7221 1.7949 1.4033 5.9715 7.4811 2.2284 5.8934 2.7829 2.3318 9.5591 3.5855 1.8211 1.6127 1.8231 1.2632 1.2592 7.6179 8.0070 1.3496 1.9723 1.7221 5.5598 2.8373 1.2412 1.2566 2.2936 1.1133 1.4061 1.5722 1.8525 2.9091 2.0633 1.5175 2.1896 3.6025 1.4950 2.4786 4.4473 1.8090 1.1745 1.7454 1.1799 1.0832 2.2585 1.1939 1.1062 3.7825 4.4167 5.0786 6.1127 3.2776 4.7358 1.0348 1.0775 1.1061 1.0882 1.0956 1.0971 1.1047 1.1101 1.0930 1.1115 1.0933 1.0835 0.0013 0.0024 0.0151 0.0135 0.0199 0.0262 0.0270 0.0520 0.0523 0.0263 0.0347 0.2655 0.5444 0.1805 0.6067 0.4725 0.4218 2.1978 0.8521 0.5826 0.5465 0.6218 0.4359 0.4811 3.0775 3.5624 0.6188 0.9732 0.8614 2.8812 1.5234 0.6902 0.6997 1.3425 0.7166 0.9773 1.1318 1.3805 2.2836 1.6825 1.2540 1.8350 3.0374 1.3999 2.3661 4.3450 1.9203 1.2562 1.8906 1.4252 1.3781 2.8904 1.5458 1.4561 5.0097 5.9251 7.2820 8.9215 5.3454 8.5930 5.5721 5.9815 6.3222 6.2723 6.3913 6.4055 6.5410 6.9345 7.0343 7.2391 7.1871 8.4125 0.7450 2.2788 2.5710 3.2370 1.9144 5.2734 6.1376 0.5619 0.8640 0.9568 4.0748 3.7180 11.9509 10.1652 17.0606 2.0605 0.0449 14.7858 0.1068 6.5942 19.7920 24.2057 90.4096 8.7292 3.7278 17.5076 6.7150 37.8921 0.2318 4.5829 9.2068 22.6694 16.4709 28.3535 49.7815 51.9484 0.1462 35.7021 25.7013 7.3379 48.3885 83.5526 24.0761 8.9360 107.7476 26.5070 7.4710 8.5062 37.3883 5.7545 10.8222 26.8696 8.3115 35.6368 32.9785 48.4699 47.1976 17.6643 153.0943 86.6498 77.8036 175.3324 31.8744 18.7331 89.0526 68.7596 14.9278 6.6697 7.7751 8.9670 1176.9562 116.3291 0.05 0.01 0.08 0.06 -0.00 0.08 0.06 0.03 0.11 0.07 -0.00 0.10 0.03 -0.00 0.02 -0.01 -0.12 -0.19 -0.01 -0.07 -0.15 -0.01 -0.20 -0.30 -0.02 -0.09 -0.09 -0.02 -0.14 -0.11 -0.03 0.00 0.05 -0.12 0.22 0.21 -0.07 0.23 0.34 -0.11 0.26 0.31 -0.27 0.33 0.09 0.01 -0.01 -0.02 -0.01 -0.01 -0.10 -0.01 -0.02 -0.07 -0.03 0.00 -0.13 -0.01 -0.03 -0.08 0.01 -0.02 -0.02 -0.00 0.00 -0.07 0.01 -0.03 0.01 -0.00 0.01 -0.07 0.05 -0.01 0.04 0.03 0.01 0.05 -0.05 -0.00 -0.09 -0.05 0.01 0.09 -0.06 -0.01 -0.18 -0.06 0.00 0.15 -0.02 0.02 0.02 -0.08 -0.12 -0.05 -0.04 -0.07 0.09 -0.15 -0.20 -0.19 -0.04 -0.09 -0.07 -0.08 -0.14 -0.22 0.04 -0.00 0.10 0.23 0.03 -0.06 0.14 -0.07 -0.27 0.26 0.09 0.09 0.44 0.10 -0.13 -0.01 0.03 0.02 0.00 0.04 -0.07 0.01 0.03 0.07 0.01 0.04 -0.16 0.01 0.03 0.14 0.00 0.02 0.13 -0.00 0.03 -0.10 0.00 0.01 0.21 -0.01 0.04 -0.20 -0.03 0.02 0.16 -0.03 0.00 -0.14 -0.10 -0.04 0.14 -0.14 0.01 -0.13 -0.10 -0.08 0.25 -0.19 0.02 -0.25 -0.06 0.02 0.01 0.07 -0.15 -0.11 0.04 -0.12 -0.18 0.10 -0.21 -0.18 0.07 -0.08 0.07 0.09 -0.08 0.14 0.04 -0.01 0.17 0.14 -0.09 0.05 0.07 -0.25 -0.08 0.06 -0.03 0.13 0.35 -0.07 0.02 -0.02 0.05 -0.02 0.06 0.06 -0.06 0.04 0.11 -0.09 0.10 0.05 -0.07 0.06 0.15 -0.12 -0.01 0.10 -0.06 0.03 0.03 -0.01 -0.02 0.10 -0.01 0.03 -0.01 0.04 -0.12 0.05 -0.21 -0.05 -0.04 0.23 0.09 0.02 0.03 0.10 -0.01 -0.03 0.10 0.04 0.06 0.13 -0.01 -0.04 0.06 -0.02 -0.02 -0.04 0.09 -0.07 -0.04 0.15 -0.08 0.02 -0.01 -0.18 -0.09 0.07 0.06 -0.08 -0.03 0.06 -0.18 0.18 0.19 0.03 -0.04 -0.07 -0.13 -0.40 -0.38 -0.14 0.10 0.10 0.53 0.01 -0.13 0.02 -0.04 -0.02 -0.05 -0.05 -0.01 -0.04 -0.09 -0.01 -0.09 -0.04 -0.01 -0.05 -0.13 0.00 0.01 -0.08 -0.01 -0.02 -0.02 -0.02 0.01 -0.08 0.01 -0.02 0.01 -0.01 0.08 -0.03 -0.05 0.06 0.01 0.03 0.03 0.15 0.02 0.13 -0.01 0.04 0.08 0.28 0.03 0.27 -0.01 0.06 -0.14 -0.07 -0.01 0.04 0.01 -0.07 0.03 -0.00 -0.11 0.08 -0.00 -0.06 0.02 0.00 -0.00 0.04 -0.02 0.05 -0.04 0.02 -0.01 -0.06 -0.07 -0.02 -0.08 -0.15 -0.04 -0.14 -0.04 -0.02 0.02 -0.07 -0.02 -0.14 -0.06 0.00 0.19 -0.04 -0.02 0.11 0.14 0.05 0.34 -0.08 -0.04 0.19 0.29 0.09 -0.09 0.11 0.06 0.03 -0.16 -0.05 -0.17 0.21 0.08 0.04 -0.35 -0.10 0.03 -0.14 0.02 -0.14 0.11 -0.01 0.02 0.05 -0.19 0.04 0.01 -0.22 0.02 0.09 -0.40 0.06 0.02 -0.46 0.01 -0.03 0.25 -0.06 0.00 0.04 -0.05 -0.03 0.06 -0.09 0.02 0.05 -0.03 0.01 0.00 -0.04 0.04 -0.02 0.01 -0.01 -0.01 0.02 0.03 -0.01 0.03 0.10 -0.00 0.07 0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.04 0.22 -0.00 0.00 -0.18 -0.01 0.01 -0.19 -0.00 0.01 -0.33 -0.01 0.04 -0.35 -0.01 -0.01 0.07 -0.00 -0.03 0.09 -0.01 -0.01 0.07 -0.00 -0.05 0.10 0.04 -0.04 0.07 -0.00 0.02 0.12 0.05 0.07 0.09 0.09 0.00 -0.05 0.08 0.13 0.19 0.16 0.00 -0.07 -0.04 -0.03 -0.07 -0.12 -0.02 0.11 -0.12 -0.13 0.10 -0.21 0.04 0.15 -0.03 0.06 0.05 -0.04 0.20 0.04 0.13 -0.01 0.00 0.19 0.15 0.01 0.23 0.47 0.03 0.44 0.03 -0.07 -0.04 0.10 0.07 -0.07 -0.05 -0.06 -0.06 -0.05 -0.01 -0.06 -0.05 0.04 -0.05 -0.05 0.00 -0.05 -0.06 0.11 -0.06 -0.05 0.00 -0.07 -0.05 -0.07 -0.06 -0.06 0.03 -0.06 -0.06 -0.09 0.03 -0.06 -0.15 -0.03 0.05 0.07 -0.07 -0.04 -0.02 -0.05 -0.05 0.03 -0.07 -0.03 -0.06 -0.05 -0.05 0.04 -0.07 -0.05 0.04 0.33 0.15 -0.09 0.32 0.21 -0.13 0.42 0.13 -0.08 0.24 0.08 -0.03 0.27 -0.00 0.03 0.12 0.12 -0.01 0.08 0.11 0.01 0.07 -0.05 0.02 -0.03 0.19 0.10 0.18 0.18 -0.06 -0.09 -0.05 0.04 -0.12 -0.05 -0.03 -0.11 -0.06 -0.02 -0.13 -0.04 -0.07 -0.12 -0.08 -0.03 -0.09 -0.06 0.03 -0.10 -0.04 0.00 -0.10 -0.06 0.01 -0.10 -0.02 -0.01 -0.05 -0.06 0.07 -0.08 -0.04 -0.02 0.01 -0.04 0.07 -0.03 0.00 -0.08 -0.00 -0.07 0.13 -0.07 0.01 -0.17 0.04 0.01 0.04 0.04 0.06 -0.02 0.02 0.07 -0.07 0.09 0.09 0.04 0.00 0.02 -0.04 0.02 0.00 0.00 -0.04 -0.01 -0.10 -0.11 -0.05 -0.04 -0.08 -0.01 0.03 -0.13 -0.08 -0.12 -0.18 -0.09 -0.00 0.04 0.01 0.03 -0.01 0.02 -0.15 0.01 -0.03 0.20 -0.04 0.05 -0.32 0.01 -0.07 0.37 0.04 -0.04 0.30 0.00 0.05 -0.24 0.04 -0.04 0.33 -0.00 0.09 -0.41 -0.01 0.03 -0.09 0.05 -0.03 0.13 -0.00 0.00 0.02 -0.00 0.00 -0.03 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 -0.00 -0.01 0.04 0.07 0.17 0.09 0.18 0.37 0.01 0.03 0.11 -0.02 -0.10 -0.10 -0.08 -0.27 -0.37 -0.03 -0.05 -0.01 -0.00 0.07 0.01 -0.06 -0.28 -0.05 -0.18 0.28 0.34 0.23 0.32 -0.24 -0.01 -0.00 -0.02 0.02 -0.00 0.00 0.01 0.01 -0.00 0.03 -0.01 0.01 0.02 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.05 -0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.07 0.06 0.02 0.10 0.21 0.16 0.11 -0.05 -0.10 -0.02 -0.07 -0.06 -0.06 -0.27 -0.25 -0.07 0.03 0.08 0.02 0.00 -0.01 0.06 0.49 -0.04 0.35 -0.26 -0.33 -0.26 -0.25 0.24 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.00 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.13 0.01 0.00 0.12 0.03 -0.02 0.38 0.02 -0.01 0.35 -0.01 0.02 -0.24 -0.00 0.01 0.01 -0.01 0.02 -0.02 0.02 0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.02 0.26 -0.01 0.02 -0.16 -0.00 0.01 -0.15 -0.02 0.04 -0.38 -0.02 0.02 -0.35 0.02 -0.02 0.23 0.01 -0.02 0.23 0.02 -0.02 0.15 0.01 0.00 0.12 -0.02 0.02 -0.23 -0.01 0.01 -0.22 -0.13 0.21 0.01 -0.16 0.24 0.02 -0.15 0.15 -0.01 -0.16 0.24 0.02 -0.02 0.11 0.02 0.02 0.01 -0.02 -0.00 0.05 -0.09 0.10 0.02 0.03 -0.01 -0.00 0.03 0.01 0.02 0.10 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.00 0.03 -0.03 0.04 0.02 0.02 0.00 0.04 -0.03 0.07 -0.11 -0.01 0.11 -0.22 -0.03 0.10 -0.24 -0.02 0.07 -0.21 -0.03 0.11 -0.23 -0.03 0.08 -0.22 -0.02 0.12 -0.19 -0.02 0.11 -0.25 -0.04 0.12 -0.28 -0.03 -0.15 0.24 0.04 -0.06 0.22 0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 0.04 0.02 0.02 0.00 -0.00 -0.02 -0.01 -0.01 -0.08 -0.03 0.03 0.03 -0.09 0.36 -0.40 -0.11 -0.21 0.07 0.06 -0.13 -0.01 -0.03 -0.47 0.12 0.15 0.03 -0.04 -0.11 0.08 -0.00 -0.24 0.21 -0.28 -0.13 -0.12 -0.02 -0.25 0.22 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 -0.01 -0.01 -0.05 -0.00 0.02 -0.02 0.00 0.01 0.00 -0.00 0.03 -0.02 -0.03 0.01 0.02 -0.00 -0.02 -0.01 -0.01 -0.03 0.02 0.01 0.07 -0.12 -0.01 -0.05 0.07 0.00 0.00 -0.28 -0.02 -0.24 0.07 0.01 0.19 0.11 -0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.08 -0.11 -0.03 -0.05 0.02 0.02 -0.02 -0.00 0.03 -0.09 0.04 0.03 0.00 0.00 -0.02 0.02 0.01 -0.06 0.06 -0.06 -0.02 -0.02 0.01 -0.05 0.05 -0.22 -0.10 0.00 0.06 -0.08 -0.01 -0.02 0.10 0.00 0.23 -0.14 -0.03 0.06 0.26 0.00 -0.22 0.05 0.02 -0.12 -0.20 -0.00 -0.32 0.15 0.03 -0.12 -0.36 -0.02 0.07 0.24 0.01 0.27 -0.06 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.05 -0.20 0.10 0.13 -0.58 0.25 -0.38 -0.02 0.17 0.20 -0.01 0.02 0.25 -0.06 0.19 -0.13 0.10 -0.00 -0.08 0.10 -0.13 -0.11 0.19 -0.25 0.06 0.06 -0.12 -0.03 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.18 0.01 -0.01 0.18 -0.05 0.03 -0.66 0.05 -0.03 0.67 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.15 0.01 -0.01 0.15 0.01 -0.01 0.12 0.01 0.00 0.11 0.01 -0.01 0.08 -0.00 0.00 0.06 0.05 -0.03 0.61 -0.00 -0.00 0.01 -0.01 -0.03 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.23 0.01 -0.02 0.16 -0.00 0.01 -0.04 0.03 -0.05 0.43 0.00 0.01 -0.05 -0.01 0.01 -0.11 -0.01 0.01 -0.24 -0.01 0.00 -0.05 -0.01 0.01 -0.19 -0.03 0.02 -0.32 -0.01 0.02 -0.32 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.25 0.01 -0.02 0.26 -0.02 0.05 -0.56 0.03 -0.06 0.66 -0.01 0.02 -0.22 0.01 -0.02 0.17 -0.01 0.01 -0.13 -0.00 -0.00 -0.04 -0.00 0.00 -0.04 -0.00 0.00 -0.05 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.06 0.00 -0.00 0.06 -0.01 0.01 -0.11 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.03 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.21 -0.00 0.00 -0.03 -0.00 0.01 -0.06 0.02 -0.06 0.61 0.02 -0.06 0.59 -0.00 0.01 -0.07 -0.00 0.00 -0.04 0.00 -0.00 -0.04 -0.02 0.04 -0.44 0.00 0.00 0.04 0.00 -0.00 0.04 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.07 -0.00 0.01 -0.07 0.00 -0.00 0.04 -0.01 0.01 -0.01 -0.05 -0.19 -0.21 0.07 0.44 0.62 -0.02 -0.06 -0.16 0.07 0.17 0.24 -0.01 0.03 0.05 0.02 -0.01 0.04 0.02 -0.04 0.04 -0.01 -0.03 -0.03 0.05 -0.07 0.10 -0.00 0.01 -0.08 -0.00 0.00 -0.04 -0.00 0.01 -0.05 0.01 -0.03 0.26 0.01 -0.02 0.26 0.00 -0.00 0.04 0.00 -0.01 0.06 0.01 -0.01 0.09 -0.01 0.01 -0.09 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.00 0.02 -0.01 0.01 -0.07 -0.00 0.00 -0.07 0.01 -0.00 0.08 0.01 -0.00 0.01 0.03 0.10 0.10 -0.04 -0.24 -0.34 0.01 0.04 0.09 -0.04 -0.10 -0.14 0.00 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.01 0.02 0.01 -0.03 0.04 -0.05 -0.01 0.01 -0.15 -0.00 0.01 -0.11 -0.00 0.01 -0.08 0.02 -0.05 0.57 0.02 -0.05 0.51 0.00 -0.01 0.09 0.00 -0.01 0.07 -0.00 0.00 0.03 0.01 -0.02 0.31 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.09 0.01 -0.00 0.09 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.03 -0.04 0.02 0.09 0.12 -0.00 -0.01 -0.03 0.01 0.03 0.05 -0.00 0.01 0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.07 -0.00 0.00 -0.05 0.00 -0.00 0.04 0.01 -0.01 0.13 0.00 -0.00 0.06 -0.00 0.00 -0.01 -0.00 0.01 -0.10 0.00 0.00 -0.07 0.04 -0.08 0.95 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.09 -0.01 0.01 -0.09 0.05 -0.03 0.69 0.05 -0.03 0.69 0.00 -0.00 0.06 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 0.01 -0.08 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.10 0.11 0.01 -0.08 0.05 0.01 -0.27 -0.35 0.01 0.41 0.04 -0.03 0.18 -0.24 -0.03 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.04 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.05 -0.13 -0.01 -0.03 0.05 0.01 -0.03 0.09 0.01 0.12 0.01 -0.02 -0.08 -0.02 0.01 0.06 0.07 -0.00 -0.10 -0.02 0.00 0.02 0.13 0.08 -0.11 0.18 0.02 -0.32 -0.26 0.02 0.36 0.25 -0.01 0.41 -0.06 -0.03 0.10 0.42 0.02 0.40 -0.11 -0.04 0.14 0.42 -0.03 -0.25 -0.18 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.05 -0.03 0.01 0.02 0.03 0.00 0.01 -0.00 -0.00 0.03 0.02 0.03 0.01 0.03 0.01 -0.29 0.05 0.03 0.00 -0.26 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 -0.01 0.01 -0.13 -0.02 0.06 -0.64 0.02 -0.07 0.69 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.20 0.01 -0.01 0.18 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.02 0.00 -0.02 0.09 0.02 0.01 -0.08 -0.00 -0.00 0.00 -0.02 -0.12 0.08 -0.15 0.32 -0.20 0.67 -0.27 0.17 -0.06 -0.10 0.04 -0.10 0.09 -0.06 0.10 0.12 0.00 -0.06 0.06 -0.10 -0.03 -0.05 0.01 -0.26 0.06 -0.25 -0.05 -0.05 0.01 -0.01 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.04 0.02 -0.03 0.04 -0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.05 0.02 -0.13 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 0.17 -0.01 0.01 -0.17 -0.05 0.03 -0.68 0.05 -0.03 0.68 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.04 0.00 0.07 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.03 0.01 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.04 0.01 -0.01 -0.00 0.02 0.03 0.00 -0.02 -0.08 -0.00 0.12 0.03 -0.02 -0.02 0.02 0.00 0.01 0.03 -0.02 0.04 -0.08 0.05 -0.17 0.07 -0.05 0.01 0.01 -0.01 0.02 0.00 0.04 -0.02 -0.02 0.00 0.02 -0.01 0.02 0.02 0.01 0.02 0.05 -0.01 0.05 0.02 -0.00 0.01 -0.11 -0.00 0.01 0.12 0.33 0.03 0.33 -0.16 -0.03 -0.09 0.41 0.00 0.37 -0.12 0.02 -0.14 -0.24 -0.00 -0.14 0.12 0.01 -0.33 -0.07 -0.18 -0.15 -0.16 -0.01 -0.04 -0.04 0.00 0.03 -0.01 -0.00 -0.04 -0.02 0.00 0.04 0.02 -0.00 -0.13 -0.25 -0.01 0.27 0.02 -0.02 -0.05 0.07 0.01 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.04 0.00 -0.03 -0.00 -0.01 -0.01 0.01 0.03 0.04 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.04 0.14 0.01 -0.00 -0.12 -0.00 -0.04 -0.03 -0.01 -0.43 0.02 -0.06 0.16 0.37 0.11 -0.16 -0.03 0.04 0.22 0.06 -0.01 -0.11 -0.09 -0.50 0.23 -0.05 -0.04 -0.04 -0.09 -0.00 0.10 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.03 -0.05 -0.01 0.05 0.01 0.01 -0.01 0.02 -0.00 0.02 0.04 0.08 -0.04 -0.07 -0.15 -0.07 -0.26 -0.38 -0.02 -0.05 -0.06 0.08 0.20 0.38 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.04 0.00 -0.05 -0.00 -0.02 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.08 0.01 0.09 0.02 0.03 -0.09 -0.02 -0.00 -0.05 0.03 0.01 0.01 -0.04 -0.05 0.70 0.03 -0.02 0.04 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.03 -0.06 -0.00 0.06 0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.04 -0.06 0.01 0.01 0.04 0.10 0.23 0.36 0.02 0.05 0.07 -0.10 -0.25 -0.45 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.11 0.02 0.09 0.04 0.05 -0.09 -0.03 -0.01 -0.04 0.03 0.01 0.01 -0.04 -0.05 0.68 0.04 -0.03 0.04 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.21 0.08 -0.01 -0.15 -0.16 0.00 0.38 0.51 -0.00 -0.61 -0.16 0.04 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.18 0.04 0.02 0.09 0.16 0.00 -0.06 -0.02 -0.00 0.05 0.03 0.00 -0.07 -0.01 0.07 0.05 0.04 0.01 -0.07 -0.02 0.00 0.04 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.02 -0.00 -0.01 0.00 -0.01 -0.04 -0.08 0.20 0.43 0.73 0.00 0.07 0.08 -0.02 -0.01 -0.00 0.08 0.18 0.40 0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 0.10 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 0.05 0.00 0.05 0.02 -0.00 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.04 -0.02 -0.00 0.02 -0.09 -0.01 0.02 0.04 0.00 0.31 -0.19 -0.03 0.28 0.59 0.04 -0.03 -0.08 -0.01 -0.07 0.06 0.01 0.01 -0.14 0.04 -0.09 0.61 0.05 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.03 -0.00 -0.00 -0.01 -0.03 -0.00 0.03 -0.03 -0.00 0.00 -0.04 -0.00 -0.08 0.12 0.01 0.01 0.01 -0.01 0.04 -0.05 0.04 -0.08 0.05 -0.00 -0.02 -0.02 0.01 -0.01 -0.05 0.03 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.06 0.02 -0.05 -0.03 -0.01 0.00 -0.02 0.08 0.01 0.07 -0.02 -0.00 -0.05 -0.03 -0.00 0.78 -0.23 -0.05 -0.25 -0.42 -0.03 -0.02 -0.02 -0.00 -0.01 0.03 0.00 0.04 -0.10 0.02 -0.01 0.07 0.01 -0.02 -0.05 -0.00 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.07 -0.07 0.05 -0.15 0.36 -0.04 0.48 -0.26 0.03 0.11 0.09 -0.08 0.07 0.36 -0.13 -0.10 0.01 -0.06 0.03 -0.07 0.11 -0.06 0.13 -0.15 0.36 -0.10 0.29 0.14 0.07 -0.03 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.15 -0.05 -0.01 -0.04 -0.09 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.07 -0.00 0.04 0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.04 -0.05 -0.00 -0.02 0.05 0.00 0.15 0.25 -0.00 0.28 0.04 -0.02 0.29 0.06 -0.02 -0.00 -0.01 0.00 -0.00 0.03 0.02 0.05 -0.02 0.00 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.08 0.01 -0.00 0.08 0.01 -0.10 0.07 0.01 0.24 0.02 -0.01 -0.09 0.14 0.01 -0.03 -0.09 -0.01 0.03 -0.03 -0.00 0.14 -0.30 0.04 0.06 -0.67 -0.05 -0.10 -0.07 0.00 -0.14 -0.02 0.01 0.01 -0.02 -0.00 -0.02 0.04 0.00 0.10 0.21 0.00 0.20 0.03 -0.01 0.16 0.07 -0.01 0.01 -0.00 -0.00 0.02 -0.03 0.01 -0.03 0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.03 0.00 -0.02 0.01 -0.04 0.03 0.01 0.03 -0.00 -0.03 -0.02 -0.02 -0.01 -0.05 0.07 -0.03 0.07 -0.01 -0.03 -0.00 0.03 -0.08 -0.01 0.07 -0.10 -0.01 -0.14 -0.04 -0.00 -0.10 -0.47 -0.03 -0.06 0.12 0.02 0.01 0.03 0.00 -0.35 0.45 -0.01 0.00 0.45 0.04 -0.05 -0.05 0.00 -0.08 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.04 0.06 -0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.05 -0.09 0.07 -0.03 0.14 -0.07 -0.03 0.40 -0.03 0.61 -0.22 0.14 0.16 -0.51 0.12 -0.22 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.03 0.04 -0.00 0.07 0.00 -0.00 0.02 0.06 0.00 -0.03 0.03 -0.01 -0.07 0.10 -0.08 -0.03 0.05 0.01 0.05 0.03 -0.05 0.04 0.14 -0.05 0.09 -0.03 0.16 -0.12 -0.10 -0.14 0.01 0.29 0.05 0.26 0.04 0.44 -0.36 0.30 -0.51 -0.01 0.01 0.00 -0.00 -0.03 -0.00 0.03 -0.03 -0.00 -0.10 -0.01 0.00 0.03 -0.04 -0.01 0.02 0.04 0.00 -0.03 -0.01 0.00 -0.00 0.06 -0.03 -0.03 0.04 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.05 -0.03 -0.00 -0.02 -0.03 0.00 0.08 0.02 -0.00 0.17 -0.04 -0.02 -0.06 0.28 0.02 0.01 -0.01 -0.00 0.03 -0.02 0.06 0.03 -0.02 -0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.03 -0.02 0.01 -0.04 0.03 0.02 0.04 -0.01 -0.06 -0.03 -0.06 -0.01 -0.11 0.08 -0.07 0.12 -0.01 0.09 0.01 -0.05 -0.11 -0.01 0.10 -0.04 -0.01 -0.39 -0.03 0.01 0.33 0.37 0.02 0.17 0.08 0.00 -0.20 -0.07 0.00 0.32 -0.03 -0.01 -0.21 -0.36 -0.02 -0.06 -0.11 -0.00 0.04 -0.01 -0.00 -0.07 0.03 0.01 -0.01 -0.07 -0.00 0.18 0.66 0.02 0.68 -0.09 -0.05 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 -0.00 -0.00 0.02 0.00 -0.01 0.03 0.00 -0.03 0.04 0.00 -0.03 -0.01 -0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.00 0.03 -0.04 -0.00 0.01 0.06 0.00 -0.04 0.09 0.01 0.08 -0.09 -0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.00 0.01 0.05 0.00 0.05 -0.02 -0.01 -0.00 -0.03 -0.00 0.07 -0.00 -0.01 0.15 -0.28 0.10 -0.11 0.07 0.03 -0.14 -0.11 0.07 -0.15 -0.07 0.05 0.06 0.17 -0.12 -0.03 -0.13 0.10 -0.14 0.37 -0.28 0.37 -0.13 0.37 0.10 0.26 -0.30 0.01 0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.07 -0.03 -0.00 0.04 0.08 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.03 0.02 0.05 -0.00 -0.09 -0.00 -0.01 0.03 0.00 0.01 0.00 -0.00 0.00 0.03 0.00 -0.06 0.09 0.01 -0.03 -0.03 0.00 -0.21 0.10 0.02 -0.06 0.29 0.02 0.01 -0.00 -0.00 0.04 -0.07 0.05 0.02 0.00 0.00 -0.03 -0.02 0.01 -0.03 -0.02 0.02 0.02 0.03 -0.02 -0.01 -0.02 0.02 -0.02 0.06 -0.05 0.07 -0.02 0.06 0.02 0.05 -0.05 -0.01 -0.26 -0.02 -0.01 0.13 0.01 -0.04 0.21 0.02 -0.34 0.26 0.04 -0.24 -0.15 -0.01 0.03 -0.12 -0.01 0.11 -0.11 -0.01 0.01 -0.11 0.01 0.09 0.57 0.04 0.05 -0.16 -0.01 0.02 -0.06 -0.00 -0.10 0.01 0.01 0.03 0.09 0.00 0.05 0.46 0.02 -0.41 0.12 0.04 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.03 0.04 -0.02 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.03 -0.06 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.13 -0.01 -0.01 -0.08 0.04 0.01 -0.02 -0.08 -0.01 0.31 -0.08 -0.02 0.15 0.26 0.02 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.33 0.37 0.01 0.02 -0.30 -0.03 0.04 -0.08 -0.01 0.06 -0.06 -0.01 -0.02 -0.00 0.00 0.01 0.01 0.00 0.01 0.09 0.00 -0.08 0.02 0.00 0.00 -0.01 -0.00 0.09 -0.02 -0.01 0.18 -0.26 0.14 0.03 -0.02 -0.02 -0.05 -0.00 0.01 -0.24 0.79 -0.39 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.01 -0.03 -0.03 -0.07 0.03 -0.04 -0.07 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.10 -0.04 0.01 0.07 0.08 -0.00 0.09 0.50 0.02 -0.48 0.11 0.04 0.04 -0.06 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.06 -0.02 0.00 0.00 0.01 -0.00 0.04 -0.15 0.08 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 -0.00 -0.11 0.05 0.01 0.09 -0.06 -0.01 0.02 0.03 0.00 -0.23 0.03 0.01 -0.10 -0.21 -0.02 0.01 0.00 -0.00 -0.03 0.04 0.00 0.36 -0.37 -0.02 -0.04 0.09 0.01 0.00 -0.05 -0.00 0.05 -0.02 -0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.00 0.02 0.00 -0.05 0.00 0.01 -0.00 0.00 0.00 0.02 -0.03 0.01 -0.15 0.60 -0.31 -0.57 0.19 0.03 0.05 -0.08 0.04 -0.01 0.21 -0.12 -0.01 0.01 -0.01 0.03 -0.01 0.03 -0.04 0.07 -0.14 -0.16 0.00 -0.10 -0.08 0.08 -0.06 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.04 0.02 0.06 -0.02 -0.00 0.01 0.01 -0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.03 -0.04 -0.01 -0.01 0.58 -0.26 -0.56 0.30 0.28 0.07 -0.22 0.19 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 -0.03 -0.00 0.05 0.01 -0.00 0.04 0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.08 -0.06 0.00 0.01 0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.00 -0.05 0.01 0.00 -0.02 -0.02 0.00 0.07 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.05 0.02 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.03 0.04 0.18 0.05 -0.09 0.14 0.23 0.12 -0.19 0.16 0.05 -0.04 -0.01 0.10 -0.14 -0.02 -0.03 0.14 0.01 -0.24 -0.05 0.01 -0.19 -0.17 -0.01 0.04 -0.10 -0.01 -0.07 0.17 0.02 -0.39 0.36 0.02 -0.06 -0.52 -0.04 0.03 -0.01 -0.00 0.01 -0.03 -0.00 -0.00 -0.02 -0.00 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 -0.01 0.14 -0.08 -0.17 0.05 0.01 -0.01 -0.02 0.02 -0.04 0.05 -0.02 -0.00 0.02 -0.03 -0.04 0.03 -0.08 0.09 -0.13 0.30 0.37 0.16 0.52 0.17 -0.43 0.39 0.00 0.02 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.00 0.02 -0.04 -0.00 0.00 0.10 0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.03 -0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.01 -0.01 0.00 -0.05 -0.02 -0.01 0.21 0.36 0.49 -0.10 -0.10 -0.25 0.65 0.15 -0.17 0.03 0.03 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.03 0.01 0.00 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.04 0.01 0.00 -0.01 0.06 0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.03 -0.00 0.16 -0.08 -0.02 -0.01 -0.01 0.00 -0.24 -0.07 0.02 -0.03 0.02 0.00 -0.02 0.01 -0.00 0.01 -0.10 0.05 0.12 -0.03 -0.00 0.00 0.01 -0.01 0.03 -0.07 0.03 0.01 -0.00 0.01 0.03 0.00 0.02 -0.12 -0.10 -0.30 -0.07 0.04 0.04 -0.33 -0.01 0.02 0.27 0.17 0.01 0.03 -0.02 -0.00 0.05 0.14 0.01 -0.34 0.09 0.02 -0.19 -0.32 -0.02 -0.12 -0.08 -0.00 -0.09 -0.18 -0.01 -0.30 0.08 0.02 -0.11 0.26 0.03 -0.10 0.05 0.01 -0.00 0.04 0.00 0.01 0.29 0.01 -0.21 0.06 0.02 -0.20 -0.24 0.00 0.20 0.05 -0.01 0.03 -0.07 -0.01 0.02 -0.01 0.00 -0.01 0.10 -0.05 -0.11 0.03 0.00 -0.01 -0.01 0.01 -0.02 0.05 -0.02 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.03 0.03 0.08 0.03 -0.01 0.01 0.10 -0.02 0.01 0.18 0.08 -0.00 0.10 -0.00 -0.00 0.00 -0.04 -0.00 -0.19 0.09 0.02 -0.05 -0.15 -0.01 -0.16 0.10 0.01 -0.09 -0.06 -0.00 0.41 -0.52 -0.03 -0.10 -0.03 0.00 0.14 -0.07 -0.01 0.02 -0.19 -0.01 -0.05 0.34 0.02 0.27 -0.16 -0.03 -0.36 -0.43 0.01 -0.51 -0.16 0.03 0.12 0.08 -0.00 -0.01 0.00 -0.00 0.01 -0.03 0.02 0.04 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.11 -0.06 0.00 -0.02 -0.00 0.00 -0.01 -0.02 -0.00 0.09 -0.03 -0.01 0.04 0.08 0.01 0.06 0.01 -0.00 0.04 0.05 0.00 -0.01 0.08 0.00 0.04 -0.12 -0.01 -0.19 0.06 0.02 -0.01 -0.23 -0.01 -0.00 -0.12 -0.01 0.13 -0.06 -0.01 0.06 0.04 -0.00 -0.10 -0.05 0.01 -0.06 0.12 0.01 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.18 -0.26 -0.03 0.34 0.07 -0.01 -0.27 -0.20 -0.01 -0.30 0.32 0.04 -0.05 0.36 0.04 -0.10 0.15 0.02 -0.07 0.10 0.01 0.29 -0.28 -0.03 -0.07 -0.18 -0.01 -0.09 0.04 0.01 -0.01 0.08 0.00 -0.00 -0.05 -0.00 0.05 -0.02 -0.01 0.02 0.01 -0.00 -0.03 -0.02 0.00 -0.02 0.05 0.00 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.03 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.11 -0.18 -0.02 -0.20 -0.07 0.00 0.20 0.10 0.00 0.19 -0.24 -0.03 0.04 -0.34 -0.03 -0.15 0.08 0.01 0.02 0.12 0.01 0.39 -0.52 -0.04 0.04 -0.39 -0.03 -0.03 0.02 0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.26 -0.26 0.10 0.17 0.38 -0.29 -0.34 -0.12 0.15 -0.25 0.33 -0.15 -0.17 -0.36 0.27 0.02 -0.04 0.03 0.00 -0.02 0.02 -0.02 0.02 -0.09 -0.04 -0.02 -0.02 -0.07 0.06 -0.06 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.07 -0.02 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.02 0.67 -0.08 -0.28 -0.11 -0.33 0.15 -0.01 0.40 0.40 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.00 -0.00 -0.00 -0.08 0.02 0.00 0.88 0.09 -0.28 -0.08 -0.28 0.20 0.00 -0.01 0.00 0.08 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 -0.02 -0.00 -0.00 -0.00 -0.05 0.04 0.07 0.59 -0.06 -0.24 0.03 0.12 -0.04 -0.01 -0.54 -0.52 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 0.01 -0.00 -0.06 -0.00 0.70 -0.27 -0.06 0.01 0.65 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.00 0.03 0.00 0.30 -0.11 -0.03 -0.01 -0.36 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.01 0.02 -0.02 -0.05 0.04 -0.08 -0.00 0.02 0.83 0.07 -0.23 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.00 -0.00 -0.06 -0.00 -0.53 0.20 0.05 0.02 0.66 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.07 -0.01 0.02 -0.01 -0.01 0.01 -0.04 0.00 0.01 0.45 0.04 -0.13 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.08 0.02 0.18 -0.03 -0.08 0.27 0.80 -0.36 -0.01 0.23 0.24 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.07 0.05 0.31 0.02 -0.09 0.24 0.73 -0.53 -0.01 0.00 0.00 0.09 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.06 -0.00 -0.06 0.03 0.01 0.20 0.63 0.05 0.67 -0.33 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.07 -0.01 0.06 -0.02 -0.00 0.23 0.70 0.06 -0.59 0.28 0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.05 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.01 0.01 0.03 -0.02 -0.00 -0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.01 0.03 -0.02 -0.00 -0.06 -0.05 -0.00 0.00 0.00 0.00 0.73 0.67 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.01 -0.01 -0.00 1.00 0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 1 1 5 6 1 1 6 1 8 6 1 1 1 6 6 6 1 1 7 7 1 1 7 7 298.150 1.00000 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 6 6 1 1 5 6 1 1 6 1 8 6 1 1 1 6 6 6 1 1 7 7 1 1 7 7 12.00000 12.00000 1.00783 1.00783 11.00931 12.00000 1.00783 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 1.00783 1.00783 14.00307 14.00307 1.00783 1.00783 14.00307 14.00307 191.11042 2334.34267 3604.50274 5617.50163 0.99996 0.00633 0.00658 -0.00629 0.99996 -0.0057 -0.00662 0.00566 0.99996 asymmetric 1 0.03710 0.02403 0.01542 0.77313 0.50069 0.32127 548359.7 36.76 48.72 99.86 112.71 126.66 143.01 162.02 186.91 197.21 226.86 294.64 395.22 505.65 533.51 601.42 772.37 797.23 898.79 913.79 1060.21 1091.15 1094.64 1101.08 1158.62 1191.38 1250.28 1269.24 1316.65 1325.71 1349.36 1373.45 1397.77 1398.70 1434.07 1503.88 1562.71 1590.36 1618.11 1660.75 1692.66 1703.89 1715.92 1721.14 1813.82 1831.39 1852.75 1931.24 1938.51 1950.82 2060.07 2114.28 2120.49 2132.93 2150.58 2157.18 2171.03 2244.51 2264.49 2393.77 2524.90 4349.55 4416.29 4481.25 4500.12 4527.29 4529.20 4561.02 4684.75 4755.19 4783.69 4805.92 5222.98 0.208859 0.223125 0.224070 0.164300 -630.247253 -630.232987 -630.232043 -630.291812 140.013 49.888 125.796 0.000 0.000 1.377 0.889 2.981 41.649 0.889 2.981 32.225 138.236 43.926 50.545 1 0.593 1.985 6.148 2 0.594 1.983 5.589 3 0.598 1.969 4.170 4 0.600 1.964 3.932 5 0.601 1.958 3.703 6 0.604 1.950 3.466 7 0.607 1.939 3.223 8 0.612 1.923 2.947 9 0.614 1.916 2.844 10 0.621 1.894 2.578 11 0.640 1.833 2.090 12 0.677 1.720 1.567 13 0.728 1.572 1.160 14 0.743 1.532 1.076 15 0.781 1.431 0.899 16 0.892 1.169 0.572 17 0.910 1.131 0.536 0.267559e-75 -75.572580 -174.012296 0.313253e+21 20.495896 47.193544 0.523465e-90 -90.281113 -207.879944 1 0.810519e+01 0.908763 2.092504 2 0.611268e+01 0.786231 1.810365 3 0.297178e+01 0.473016 1.089161 4 0.262953e+01 0.419878 0.966806 5 0.233630e+01 0.368528 0.848566 6 0.206503e+01 0.314926 0.725144 7 0.181773e+01 0.259530 0.597590 8 0.156930e+01 0.195707 0.450631 9 0.148460e+01 0.171610 0.395146 10 0.128308e+01 0.108255 0.249267 11 0.971889e+00 -0.012383 -0.028514 12 0.701872e+00 -0.153742 -0.354005 13 0.524480e+00 -0.280271 -0.645348 14 0.490706e+00 -0.309179 -0.711911 15 0.420701e+00 -0.376026 -0.865832 16 0.296016e+00 -0.528684 -1.217340 17 0.282102e+00 -0.549593 -1.265485 0.612863e+06 5.787363 13.325896 1 0.862059e+01 0.935537 2.154154 2 0.663309e+01 0.821716 1.892071 3 0.351355e+01 0.545746 1.256626 4 0.317665e+01 0.501969 1.155826 5 0.288920e+01 0.460778 1.060980 6 0.262470e+01 0.419079 0.964966 7 0.238525e+01 0.377533 0.869303 8 0.214703e+01 0.331838 0.764086 9 0.206654e+01 0.315243 0.725875 10 0.187706e+01 0.273479 0.629709 11 0.159296e+01 0.202206 0.465596 12 0.136176e+01 0.134099 0.308775 13 0.122462e+01 0.088003 0.202633 14 0.120057e+01 0.079386 0.182793 15 0.115344e+01 0.061997 0.142753 16 0.108106e+01 0.033848 0.077938 17 0.107409e+01 0.031042 0.071476 0.200000e+01 0.301030 0.693147 0.103844e+09 8.016380 18.458398 0.246106e+07 6.391122 14.716103 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9185 5.5370 -0.1385 7.4074 -75.7157 -67.3770 -83.8192 3.0502 3.4378 -0.1344 -0.0784 8.2603 -8.1819 3.0502 3.4378 -0.1344 -93.7328 55.8402 -5.5873 14.4947 9.3137 -6.9237 -14.2873 -0.1530 8.8246 6.6455 -2510.8179 -1478.8638 -221.1841 13.6242 41.8077 42.4300 7.6510 21.1700 -3.0142 -628.1665 -468.9103 -333.9824 -3.8983 -11.5035 10.6326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -630.4561121 0.759802 0. 0.750067 3.546E-9 6.833E-6 0.2088592 0.2231254 -630.2329867 -630.2320425 -630.2918123 1.1640483,3.6934563,-4.8575046,3.6980215,-1.1069127,3.853586 C01 [X(C8H12B1N4O1)] 1.5095585 -2.3817512 -0.7359396 0.4423645 -0.548504 -0.0834844 0.3073367 -0.3398447 -0.0372182 0.1404186 -0.1521997 -0.0287384 0.1038928 0.8765676 0.213873 -0.1671325 0.0837151 0.0036484 -0.0285987 0.1294374 0.0195388 -0.1363256 0.1523144 0.0113107 0.1208486 -0.0495331 -0.0208546 0.0060212 -0.0183736 0.085794 0.0536061 -0.0503563 -0.0177105 0.0018887 -0.1920058 -0.0671737 -0.0105721 -0.077789 0.0702483 0.2701979 0.1455013 0.0576291 0.1943019 -0.1309352 -0.0255662 0.0748157 -0.0399575 0.0795488 -0.3188497 0.0863424 0.090862 0.0053716 -0.2399107 0.007309 0.0448484 0.053086 -0.2255347 0.4716412 0.0116205 0.063322 -0.0564681 0.0919852 -0.0614939 0.1145548 -0.0417672 0.1148496 0.0309699 -0.0271837 -0.0627833 0.0064736 0.0722775 -0.0541982 -0.0538659 -0.0773083 0.0027677 0.244205 0.023873 0.3557354 -0.1582964 0.4734277 0.6052546 0.1203228 0.5500105 0.6432497 -0.1060559 0.0246268 -0.09595 0.1089675 0.0458524 -0.0628065 -0.0509274 -0.0379056 0.0728044 -0.962762 -0.1260451 -0.0269926 0.038024 -0.7198025 -0.5433234 0.3299422 -0.521144 -1.1817762 0.6515031 -0.1883066 -0.3821801 -0.1296469 0.3185433 0.054438 -0.4183722 0.0904716 0.7199691 -0.1434966 0.0873185 0.0300732 0.0717978 0.0285797 0.0178233 -0.0694326 0.0380352 -0.0229042 0.0298694 -0.0666424 -0.0507054 -0.0279169 -0.0087831 -0.0962826 -0.0010323 -0.0654454 -0.0318839 0.0007233 0.0378842 0.0723471 -0.0524356 -0.0625558 0.118274 0.0560479 0.0104304 -0.0272865 0.5278126 -0.2751915 -0.0375278 -0.3722472 1.2198247 0.2071894 -0.0587536 0.2185978 0.2018785 0.0680145 0.2225637 0.0606282 -0.170705 -0.1155809 -0.0156038 -0.0222016 0.0047181 -0.1005937 0.1070609 -0.1220803 -0.0042474 0.3493264 -0.0848892 0.025983 0.0997076 -0.0025197 -0.0995238 0.0865927 -0.0077918 -0.0075359 -0.0044723 0.0673881 -0.0233821 -0.0070067 -0.0238008 0.1710918 0.0751824 0.0311245 0.0018508 0.0258801 0.0833445 -0.014982 -0.0063627 -0.0192379 0.1631127 -0.9283613 0.4326384 0.0497868 -0.3649033 -0.3278697 -0.0558585 -0.1148249 0.0101816 -0.1680115 -0.4064937 -0.5655724 -0.1385347 0.1775834 -0.4732396 -0.0495927 0.0251855 -0.1073207 -0.2039111 0.9829176 0.1936038 0.066158 0.3756451 0.2113247 -0.0029109 0.0656571 -0.0254747 0.219214 0.3409187 0.0612261 0.0196798 0.0267626 0.2408377 -0.0063746 0.009726 -0.0074736 0.2774642 -0.9104557 -0.2616647 -0.1278047 0.1503406 0.0497206 0.1144159 -0.1062614 0.0776897 -0.3514009 -0.5746725 -0.1478664 -0.0577995 -0.4563245 -0.2418708 -0.0167136 -0.1390356 0.0350593 -0.3999668 140.8589544|-27.9634635|179.3970712|-2.1867006|31.6799962|84.5351646 0.000012373 0.000013281 0.000006108 -0.000011163 -0.000003887 -0.000003696 0.000000156 0.000000481 0.000000773 -0.000001367 0.000001378 -0.000000598 -0.000032131 0.000019677 0.000001230 0.000003825 0.000002845 -0.000001276 0.000000245 -0.000001702 0.000001345 -0.000006028 0.000001655 0.000000291 0.000003681 -0.000001809 -0.000015543 -0.000000310 -0.000002605 0.000001748 -0.000008011 -0.000002744 0.000012212 0.000005483 0.000003629 0.000000565 -0.000000582 -0.000001823 -0.000000436 -0.000001656 0.000001114 -0.000000659 0.000000666 0.000000099 0.000000508 0.000008390 -0.000008186 0.000001545 0.000002983 -0.000002289 0.000006287 -0.000002491 -0.000007169 -0.000004888 -0.000000606 0.000000553 -0.000002070 0.000001746 0.000001274 0.000002353 0.000006108 0.000003327 0.000002919 -0.000000745 -0.000001705 -0.000005090 -0.000005871 0.000000645 -0.000003904 -0.000002589 0.000004481 0.000001815 0.000015933 -0.000008429 0.000001891 0.000011960 -0.000012089 -0.000003432 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.9879,2.1879,.3406;-1.6412,2.7113,.6258;-3.9117,2.7829,.3849;-1.4195,3.7479,.9174;-1.5312,.6463,.1176;2.3948,1.427,1.5871;1.3652,1.6205,1.245;2.7922,1.9862,2.4363;3.1764,.527,1.0026;4.2153,.328,1.3002;2.7278,-.2783,-.017;3.6171,-.4427,-1.0951;4.5817,-.8612,-.7564;3.1544,-1.1442,-1.8017;3.8023,.5146,-1.6095;-1.0497,-.804,-.1675;-1.263,-2.9845,-.6458;.0638,-2.712,-.4951;-1.7757,-3.9128,-.8757;.9308,-3.3609,-.5673;.1678,-1.3711,-.2037;-1.9207,-1.7959,-.44;1.0538,-.8592,-.0619;-2.918,-1.5974,-.4688;-.7212,1.7863,.4971;-2.9573,.9172,.0272; Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C8H12BN4O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-2.9879,2.1879,.3406;-1.6412,2.7113,.6258;-3.9117,2.7829,.3849;-1.4195,3.7479,.9174;-1.5312,.6463,.1176;2.3948,1.427,1.5871;1.3652,1.6205,1.245;2.7922,1.9862,2.4363;3.1764,.527,1.0026;4.2153,.328,1.3002;2.7278,-.2783,-.017;3.6171,-.4427,-1.0951;4.5817,-.8612,-.7564;3.1544,-1.1442,-1.8017;3.8023,.5146,-1.6095;-1.0497,-.804,-.1675;-1.263,-2.9845,-.6458;.0638,-2.712,-.4951;-1.7757,-3.9128,-.8757;.9308,-3.3609,-.5673;.1678,-1.3711,-.2037;-1.9207,-1.7959,-.44;1.0538,-.8592,-.0619;-2.918,-1.5974,-.4688;-.7212,1.7863,.4971;-2.9573,.9172,.0272; chk=27_OMe_a.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 24 25 26 12 12 1 1 11 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 14 1 1 14 14 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 0 0 1 1 3 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 2 1 1 2 2 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 602 A 602 918 684 51 50 821.5107746770 26 26 26 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 -0.0141597734 0.000000 1.472673 0.000000 1.099711 2.284340 0.000000 2.286051 1.099394 2.725054 0.000000 2.132643 2.129425 3.209838 3.204939 0.000000 5.577290 4.343157 6.561687 4.514811 4.264086 0.000000 4.482144 3.257617 5.471474 3.519608 3.257194 1.102038 0.000000 6.151567 4.843424 7.055849 4.811298 5.085574 1.091659 1.894506 0.000000 6.418402 5.303105 7.464065 5.612785 4.791612 1.327572 2.129501 2.081350 0.000000 7.501118 6.358805 8.538921 6.602520 5.875599 2.145814 3.129967 2.462867 1.098847 0.000000 6.235368 5.332883 7.322290 5.855192 4.360348 2.364743 2.656042 3.339236 1.374583 2.077296 0.000000 7.253129 6.368631 8.323348 6.854060 5.400209 3.490514 3.847517 4.364664 2.352651 2.586307 1.407179 0.000000 8.234051 7.307412 9.312359 7.749799 6.356447 3.938319 4.528785 4.637160 2.645046 2.403737 2.079261 1.104651 0.000000 7.308950 6.614831 8.374570 7.228168 5.370759 4.321098 4.486284 5.281186 3.264638 3.593674 2.029020 1.097997 1.791601 0.000000 7.260196 6.281289 8.284278 6.641276 5.607798 3.609962 3.912858 4.422047 2.686144 2.944810 2.078349 1.102456 1.796733 1.791247 0.000000 3.600895 3.651939 4.621908 4.693967 1.554554 4.463280 3.702067 5.415262 4.582732 5.581784 3.816929 4.771847 5.662408 4.523378 5.230750 0.000000 5.541014 5.848308 6.429732 6.913278 3.719950 6.150367 5.629281 7.116980 5.895518 6.691152 4.862702 5.520765 6.219417 4.923058 6.231446 2.242538 0.000000 5.832743 5.794486 6.839099 6.776834 3.768038 5.186588 4.846874 6.173326 4.735329 5.449751 3.639879 4.258676 4.889292 3.703673 5.062631 2.233333 1.362846 0.000000 6.337884 6.793548 7.140392 7.875849 4.672558 7.209201 6.706754 8.162912 6.911179 7.655796 5.850550 6.416594 7.052845 5.729602 7.159285 3.270099 1.085115 2.229459 0.000000 6.853485 6.701550 7.880548 7.633022 4.752761 5.450615 5.318608 6.409199 4.756480 5.280508 3.610377 4.001407 4.428697 3.373709 4.934780 3.258845 2.227212 1.085333 2.779313 0.000000 4.787631 4.541646 5.851883 5.475391 2.657055 3.999456 3.532965 5.012767 3.756310 4.640118 2.789731 3.681595 4.477446 3.394783 4.329182 1.343616 2.201366 1.376194 3.269482 2.161908 0.000000 4.197535 4.639931 5.060646 5.729497 2.535183 5.754963 5.030706 6.692376 5.784279 6.722321 4.908232 5.738289 6.576827 5.294864 6.281688 1.347840 1.373959 2.186426 2.166197 3.255200 2.144341 0.000000 5.077643 4.526005 6.174210 5.319897 2.996871 3.121572 2.820239 4.166410 2.749644 3.641417 1.772536 2.794954 3.595612 2.742400 3.440534 2.106893 3.197731 2.144919 4.241806 2.555216 1.032973 3.141315 0.000000 3.871594 4.625340 4.572069 5.721860 2.702162 6.449818 5.624801 7.340856 6.619743 7.597443 5.815482 6.665876 7.541235 6.233475 7.136195 2.052031 2.166658 3.183413 2.613744 4.234703 3.105469 1.017290 4.060273 0.000000 2.307346 1.311014 3.344447 2.124182 1.449004 3.320623 2.222600 4.017985 4.127065 5.209681 4.052453 5.130696 6.058121 5.375145 5.149464 2.694285 4.935625 4.672824 5.956231 5.509586 3.354134 3.892159 3.234436 4.148329 0.000000 1.309197 2.304159 2.125996 3.342162 1.454341 5.598014 4.545498 6.324749 6.223015 7.308467 5.809592 6.806714 7.785401 6.704224 6.966567 2.576640 4.306608 4.750861 5.053786 5.811407 3.880147 2.941697 4.387717 2.563386 2.444620 0.000000 C8H12BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:17,18,1,2,16,5,22,21,26,25;6,12,9,11/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;1.3,3.3/rA:26nC3C3HHBC3HHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:3.3707,-1.6191,-.2697;2.1485,-2.4388,-.216;4.3896,-2.022,-.3643;2.127,-3.5372,-.2594;1.6501,-.3727,-.0853;-2.0443,-2.2591,.9027;-1.0008,-2.15,.5652;-2.3205,-3.1117,1.526;-2.9866,-1.3812,.5806;-4.0408,-1.4731,.8769;-2.708,-.2373,-.1288;-3.6251,.0827,-1.1469;-4.6466,.1971,-.7422;-3.3095,1.0371,-1.5886;-3.6351,-.6903,-1.9328;.9037,.9836,.0567;.7017,3.2072,.2653;-.5493,2.6665,.267;1.0299,4.2382,.3481;-1.5227,3.1387,.3537;-.3985,1.3048,.1373;1.5715,2.1517,.1343;-1.1719,.6227,.0787;2.588,2.1552,.0924;1.0709,-1.7008,-.1027;3.1004,-.3407,-.1882; 0.7731261 0.5006908 0.3212711 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -630.821738887225 -630.901135771967 -0.079396884742 -631.146893684479 -0.245757912513 -631.147547505751 -0.000653821271 -631.147591791583 -0.000044285832 -631.147602676356 -0.000010884774 -631.147603822601 -0.000001146245 -631.147604225199 -0.000000402598 -631.147604426255 -0.000000201056 -631.147604493491 -0.000000067236 -631.147604505067 -0.000000011576 -631.147604507270 -0.000000002203 -631.147604507735 -0.000000000465 -631.147604507934 -0.000000000199 -631.147604508011 -0.000000000077 -631.147604508 15 0.7599 6.279097509199e+02 -3.114144351607e+03 1.033590381276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571913578 LenY= 1571445038 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. 0.7599 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 C C H H B C H H C H O C H H H C C C H H N N H H N N 13 13 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.00668 0.00740 -0.00448 -0.00459 0.01051 -0.00008 0.00001 -0.00000 0.00003 -0.00000 -0.00070 0.00001 -0.00000 -0.00000 0.00000 -0.02279 -0.00221 -0.00182 -0.00026 -0.00034 0.00938 0.01072 -0.00111 -0.00122 -0.01194 -0.01178 7.51329 8.31588 -20.03698 -20.52248 15.08069 -0.09374 0.04052 -0.00104 0.02928 -0.00615 0.42504 0.00696 -0.00760 -0.00546 0.00395 -25.62278 -2.48455 -2.05161 -1.18137 -1.53621 3.03013 3.46363 -4.96816 -5.45088 -3.85633 -3.80637 2.68093 2.96731 -7.14969 -7.32293 5.38117 -0.03345 0.01446 -0.00037 0.01045 -0.00219 0.15167 0.00248 -0.00271 -0.00195 0.00141 -9.14285 -0.88655 -0.73207 -0.42154 -0.54816 1.08122 1.23591 -1.77276 -1.94501 -1.37603 -1.35821 2.50617 2.77388 -6.68362 -6.84556 5.03038 -0.03127 0.01352 -0.00035 0.00977 -0.00205 0.14178 0.00232 -0.00254 -0.00182 0.00132 -8.54684 -0.82876 -0.68434 -0.39406 -0.51242 1.01074 1.15534 -1.65720 -1.81822 -1.28633 -1.26967 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 -0.146113 -0.160289 0.022669 -0.021878 -0.110397 0.001894 0.003376 0.000995 0.001553 0.000993 0.001742 0.001308 0.000880 0.001192 0.001029 0.012788 -0.008232 -0.010343 -0.001642 0.001904 -0.082521 -0.092373 0.004635 0.006809 -0.009308 -0.030817 -0.158960 -0.153495 -0.020244 0.024515 -0.109764 -0.000639 -0.000937 -0.000325 -0.000693 -0.000448 -0.000882 -0.000630 -0.000411 -0.000614 -0.000554 0.013220 -0.004964 -0.008783 0.002949 -0.000715 -0.081170 -0.082203 -0.000983 -0.002165 -0.028644 -0.011798 0.305073 0.313784 -0.002425 -0.002638 0.220161 -0.001256 -0.002439 -0.000671 -0.000860 -0.000545 -0.000861 -0.000678 -0.000469 -0.000577 -0.000475 -0.026008 0.013195 0.019126 -0.001307 -0.001189 0.163691 0.174576 -0.003652 -0.004644 0.037952 0.042615 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 -0.001832 0.002540 -0.010594 0.007776 -0.003825 0.001048 0.002291 0.000852 0.000473 0.000256 -0.000300 -0.000071 -0.000074 -0.000390 0.000074 -0.004706 -0.001590 -0.001812 0.000758 -0.002453 -0.003568 -0.002326 0.005236 0.001512 -0.004155 0.003450 0.033209 0.036098 -0.002362 0.001795 0.024794 -0.000765 -0.001160 -0.000684 -0.000351 -0.000259 -0.000085 0.000426 0.000148 0.000682 0.000562 -0.001589 0.001434 0.001103 0.000131 -0.000303 0.005131 0.011604 0.000151 -0.000649 0.002339 0.003109 -0.022228 -0.019203 -0.000037 0.000490 -0.017039 -0.000337 -0.000455 -0.000329 0.000087 -0.000035 0.000130 0.000053 0.000008 -0.000059 0.000067 0.003093 -0.002216 -0.002064 0.000343 0.000153 -0.021845 -0.028315 0.000013 0.000002 -0.002845 -0.003176 0.0212 0.9987 0.0462 0.9971 -0.0178 -0.0739 0.073 -0.0476 0.9962 -0.16 -0.1485 0.3086 -21.474 -19.933 41.407 -7.663 -7.112 14.775 -7.163 -6.649 13.812 1 C 13 0.9291 -0.3601 -0.0846 0.3622 0.9321 0.0103 0.0751 -0.0402 0.9964 -0.1646 -0.1527 0.3173 -22.082 -20.494 42.576 -7.879 -7.313 15.192 -7.366 -6.836 14.202 2 C 13 0.2285 0.9731 0.0284 0.0737 -0.0464 0.9962 0.9707 -0.2256 -0.0823 -0.0227 -0.0026 0.0253 -12.129 -1.386 13.515 -4.328 -0.495 4.823 -4.046 -0.462 4.508 3 H 1 0.9839 -0.1592 -0.0817 0.0763 -0.04 0.9963 0.1619 0.9864 0.0272 -0.0233 -0.0025 0.0258 -12.424 -1.344 13.768 -4.433 -0.48 4.913 -4.144 -0.448 4.593 4 H 1 0.8055 0.5919 -0.0296 -0.5879 0.8044 0.086 0.0747 -0.0519 0.9959 -0.1141 -0.1088 0.2229 -19.539 -18.626 38.165 -6.972 -6.646 13.618 -6.517 -6.213 12.73 5 B 11 0.1605 0.1943 0.9677 -0.3657 0.9224 -0.1245 0.9168 0.3339 -0.2191 -0.0015 -0.001 0.0025 -0.195 -0.135 0.33 -0.069 -0.048 0.118 -0.065 -0.045 0.11 6 C 13 0.1823 0.0172 0.9831 -0.3859 0.9209 0.0555 0.9044 0.3894 -0.1745 -0.0027 -0.0019 0.0046 -1.42 -1.027 2.447 -0.507 -0.366 0.873 -0.474 -0.343 0.816 7 H 1 0.2903 0.111 0.9505 -0.4316 0.9017 0.0265 0.8541 0.418 -0.3096 -9.0E-4 -7.0E-4 0.0017 -0.49 -0.396 0.886 -0.175 -0.141 0.316 -0.163 -0.132 0.295 8 H 1 0.2114 -0.5413 0.8138 -0.0843 0.8195 0.5669 0.9738 0.1884 -0.1276 -0.001 -7.0E-4 0.0017 -0.135 -0.091 0.227 -0.048 -0.033 0.081 -0.045 -0.031 0.076 9 C 13 0.1712 -0.0636 0.9832 -0.1539 0.9839 0.0905 0.9731 0.1668 -0.1587 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.262 0.576 -0.112 -0.093 0.205 -0.105 -0.087 0.192 10 H 1 0.0649 0.7751 -0.6285 0.1005 0.6215 0.7769 0.9928 -0.1136 -0.0376 -0.001 -8.0E-4 0.0018 0.073 0.056 -0.129 0.026 0.02 -0.046 0.024 0.019 -0.043 11 O 17 -0.1964 -0.3793 0.9042 -0.0497 0.9248 0.3772 0.9793 -0.0291 0.2005 -8.0E-4 -6.0E-4 0.0014 -0.106 -0.081 0.188 -0.038 -0.029 0.067 -0.035 -0.027 0.063 12 C 13 -0.1167 -0.2101 0.9707 0.0313 0.9761 0.215 0.9927 -0.0555 0.1073 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.22 0.48 -0.093 -0.078 0.171 -0.087 -0.073 0.16 13 H 1 -0.3597 -0.4011 0.8425 0.0274 0.898 0.4392 0.9327 -0.1811 0.312 -8.0E-4 -7.0E-4 0.0015 -0.448 -0.349 0.798 -0.16 -0.125 0.285 -0.15 -0.117 0.266 14 H 1 -0.2834 -0.3255 0.9021 -0.1492 0.9441 0.2938 0.9473 0.0513 0.3162 -7.0E-4 -5.0E-4 0.0012 -0.361 -0.291 0.651 -0.129 -0.104 0.232 -0.12 -0.097 0.217 15 H 1 0.0316 -0.0743 0.9967 0.7296 0.6833 0.0278 -0.6831 0.7264 0.0758 -0.0263 0.0083 0.018 -3.528 1.116 2.411 -1.259 0.398 0.86 -1.177 0.372 0.804 16 C 13 0.9313 0.3636 -0.024 -0.3567 0.9232 0.143 0.0741 -0.1246 0.9894 -0.0089 -0.0047 0.0136 -1.193 -0.63 1.823 -0.426 -0.225 0.65 -0.398 -0.21 0.608 17 C 13 0.8329 0.5534 0.0073 -0.5519 0.8295 0.0862 0.0417 -0.0758 0.9963 -0.0115 -0.0078 0.0193 -1.548 -1.046 2.594 -0.552 -0.373 0.926 -0.516 -0.349 0.865 18 C 13 0.9755 -0.1445 -0.1659 0.1514 -0.1057 0.9828 0.1596 0.9838 0.0812 -0.0018 -0.0013 0.0031 -0.948 -0.706 1.654 -0.338 -0.252 0.59 -0.316 -0.236 0.552 19 H 1 0.5155 0.8566 0.0247 0.0503 -0.0591 0.997 0.8554 -0.5127 -0.0736 -0.0022 -0.0012 0.0034 -1.167 -0.648 1.814 -0.416 -0.231 0.647 -0.389 -0.216 0.605 20 H 1 0.6801 0.7314 0.05 0.7328 -0.6762 -0.0761 0.0219 -0.0884 0.9958 -0.086 -0.0798 0.1657 -3.316 -3.076 6.392 -1.183 -1.098 2.281 -1.106 -1.026 2.132 21 N 14 0.9899 0.1388 -0.0282 -0.1348 0.9844 0.1133 0.0435 -0.1084 0.9932 -0.093 -0.0851 0.1782 -3.588 -3.284 6.872 -1.28 -1.172 2.452 -1.197 -1.095 2.292 22 N 14 -0.5098 0.8489 0.1393 0.0614 -0.1256 0.9902 0.8581 0.5134 0.0119 -0.0041 -0.0036 0.0078 -2.201 -1.945 4.146 -0.785 -0.694 1.479 -0.734 -0.649 1.383 23 H 1 0.0613 -0.0374 0.9974 -0.1585 0.9863 0.0468 0.9855 0.1609 -0.0545 -0.0047 -0.0024 0.0071 -2.499 -1.285 3.784 -0.892 -0.458 1.35 -0.834 -0.429 1.262 24 H 1 0.1969 0.9798 0.0345 0.979 -0.1946 -0.061 0.0531 -0.0458 0.9975 -0.0296 -0.0086 0.0382 -1.141 -0.333 1.474 -0.407 -0.119 0.526 -0.381 -0.111 0.492 25 N 14 PT3329.800S 2024-09-28T02:52:09.000 -19.29783 -14.51801 -14.51142 -14.35831 -14.35798 -10.36424 -10.35515 -10.35385 -10.35319 -10.33970 -10.28301 -10.28218 -10.26626 -6.80255 -1.18478 -1.16959 -1.03321 -1.00096 -0.89524 -0.89156 -0.87340 -0.79388 -0.77289 -0.74317 -0.72595 -0.68283 -0.67784 -0.61364 -0.60603 -0.59832 -0.57511 -0.56999 -0.56434 -0.56194 -0.55875 -0.54888 -0.53858 -0.50521 -0.47768 -0.45189 -0.44915 -0.43812 -0.43281 -0.42638 -0.41179 -0.36234 -0.32762 -0.31842 -0.31447 -0.30091 -0.22170 0.04540 0.06891 0.08358 0.10055 0.11497 0.13016 0.13780 0.14464 0.15100 0.15463 0.16373 0.16996 0.17794 0.18289 0.18752 0.19486 0.19690 0.20371 0.21054 0.22227 0.22931 0.24341 0.24957 0.25541 0.26452 0.27068 0.27630 0.28379 0.28609 0.29237 0.30248 0.31752 0.32162 0.32218 0.34031 0.34368 0.34740 0.35403 0.35893 0.37709 0.38336 0.39100 0.39594 0.40325 0.40578 0.41181 0.41829 0.42254 0.43009 0.43663 0.44034 0.44647 0.45077 0.46580 0.47138 0.47573 0.48113 0.48503 0.49339 0.49994 0.50362 0.51412 0.51631 0.52364 0.52771 0.53517 0.53982 0.54382 0.55100 0.55648 0.57152 0.58052 0.59213 0.59428 0.60963 0.61154 0.61618 0.62655 0.64300 0.65226 0.65570 0.66263 0.66589 0.68258 0.68968 0.69430 0.69686 0.69860 0.70956 0.73885 0.74299 0.74984 0.75594 0.76240 0.76784 0.77231 0.77943 0.78839 0.79832 0.81620 0.82499 0.83223 0.84224 0.85552 0.87077 0.87749 0.88268 0.89464 0.90153 0.92376 0.93267 0.93510 0.93976 0.96041 0.97485 0.98241 0.98556 0.99655 1.00326 1.01445 1.02322 1.02871 1.03799 1.04966 1.05274 1.06140 1.06900 1.08687 1.09337 1.10150 1.10804 1.11216 1.12453 1.13069 1.13703 1.15260 1.17216 1.17550 1.18080 1.18942 1.19541 1.21424 1.21650 1.22167 1.23504 1.24418 1.25148 1.27167 1.27842 1.29288 1.30233 1.30924 1.31398 1.31531 1.32972 1.33645 1.34202 1.35692 1.37460 1.38239 1.39200 1.40476 1.41417 1.42318 1.42883 1.44697 1.44913 1.46909 1.47552 1.49574 1.50634 1.51245 1.51605 1.52322 1.53299 1.54173 1.54898 1.55463 1.56422 1.56734 1.57754 1.58555 1.59123 1.60237 1.61573 1.62197 1.62993 1.63448 1.64844 1.66222 1.67090 1.67955 1.69927 1.70600 1.72428 1.73455 1.74336 1.75389 1.77418 1.77843 1.78996 1.79658 1.80533 1.83269 1.85390 1.86030 1.87063 1.87796 1.88992 1.89954 1.91750 1.92486 1.94138 1.95255 1.95632 1.98140 1.99316 2.01294 2.04305 2.06798 2.08037 2.08958 2.09640 2.11672 2.12493 2.13769 2.14955 2.15963 2.17692 2.18996 2.22202 2.23528 2.24307 2.26184 2.26687 2.28328 2.30641 2.31609 2.32214 2.33817 2.34696 2.37999 2.39467 2.39680 2.42978 2.45503 2.47991 2.49856 2.51137 2.52898 2.53252 2.54781 2.56555 2.57197 2.59901 2.61574 2.62513 2.64900 2.65719 2.67158 2.67693 2.68957 2.72210 2.74433 2.75301 2.75705 2.76502 2.76923 2.77572 2.79538 2.80180 2.81014 2.82319 2.83559 2.84669 2.86298 2.87588 2.88199 2.89546 2.89755 2.90826 2.92898 2.94468 2.94747 2.95605 2.96124 2.97178 2.98657 2.99620 3.00020 3.00489 3.02505 3.03010 3.03351 3.04001 3.05234 3.06787 3.07928 3.09249 3.09786 3.10221 3.10601 3.12186 3.13312 3.13955 3.16209 3.17712 3.18099 3.20007 3.20305 3.20662 3.21311 3.22416 3.23698 3.25012 3.25856 3.26065 3.27357 3.27802 3.28090 3.28473 3.28890 3.30476 3.31227 3.31517 3.33142 3.34840 3.36059 3.36805 3.38738 3.39390 3.40861 3.41611 3.42925 3.43363 3.45095 3.46108 3.47349 3.47694 3.48978 3.49747 3.50806 3.51478 3.52006 3.53254 3.55010 3.55309 3.58344 3.58972 3.59809 3.60408 3.62356 3.63629 3.64930 3.65784 3.66382 3.66899 3.67623 3.68321 3.70396 3.71985 3.73449 3.75224 3.75773 3.76099 3.77375 3.78121 3.78631 3.81180 3.81700 3.82850 3.83808 3.84234 3.84911 3.85504 3.86456 3.87076 3.88149 3.90167 3.90746 3.91786 3.92101 3.94412 3.95968 3.96879 3.97018 3.99015 4.00754 4.01449 4.01958 4.02539 4.03765 4.04276 4.05540 4.07117 4.08347 4.13076 4.13417 4.13869 4.14791 4.16150 4.17851 4.19536 4.22090 4.22927 4.23829 4.24489 4.25470 4.27043 4.28234 4.28457 4.30024 4.31054 4.31337 4.33875 4.34914 4.35189 4.35737 4.40158 4.42215 4.42955 4.44286 4.44755 4.46873 4.48294 4.50691 4.51518 4.53914 4.57196 4.58267 4.60099 4.60876 4.63992 4.66636 4.67242 4.68918 4.69626 4.71541 4.72338 4.72888 4.73873 4.74622 4.76619 4.77918 4.78454 4.79461 4.81353 4.83097 4.84683 4.85083 4.86442 4.87307 4.89301 4.90610 4.91248 4.94214 4.97967 4.99957 5.00210 5.01808 5.02201 5.02849 5.03921 5.05279 5.07164 5.09085 5.09642 5.10258 5.12189 5.13882 5.14859 5.15588 5.16608 5.16992 5.19191 5.20353 5.21900 5.24782 5.26256 5.29312 5.30203 5.31553 5.31811 5.32118 5.33391 5.34007 5.37610 5.39659 5.41465 5.42439 5.44145 5.45108 5.49294 5.52118 5.52514 5.53551 5.55076 5.56080 5.56353 5.57899 5.61360 5.63292 5.64103 5.66202 5.67419 5.69927 5.71489 5.74170 5.76264 5.78422 5.79464 5.80073 5.80638 5.84991 5.88817 5.92230 5.95466 6.01151 6.08174 6.08844 6.10916 6.18537 6.21744 6.26043 6.33679 6.46231 6.50892 6.52842 6.77105 6.81685 6.88143 6.92215 7.02330 7.07257 7.17188 7.36979 7.53877 16.10818 22.99454 23.03837 23.30478 23.44166 23.57182 23.60160 23.64338 23.65029 32.41009 32.51658 33.03394 33.09388 44.37978 -19.29784 -14.51661 -14.51011 -14.35853 -14.35815 -10.36491 -10.35506 -10.35385 -10.35304 -10.33970 -10.28005 -10.27931 -10.26626 -6.79997 -1.18476 -1.16782 -1.03014 -0.99484 -0.89341 -0.88977 -0.87339 -0.79384 -0.77127 -0.74217 -0.71249 -0.68151 -0.67483 -0.61334 -0.60494 -0.59239 -0.57074 -0.56929 -0.56389 -0.55972 -0.55287 -0.54836 -0.53465 -0.50520 -0.47747 -0.44916 -0.43546 -0.42450 -0.42422 -0.42213 -0.41147 -0.35347 -0.32752 -0.31128 -0.31039 -0.30031 -0.01112 0.06805 0.07236 0.08395 0.10075 0.11516 0.12982 0.13784 0.14478 0.15458 0.16331 0.16980 0.17825 0.17956 0.18273 0.18657 0.19589 0.19760 0.20377 0.21065 0.22218 0.23050 0.24896 0.24972 0.26041 0.26897 0.27118 0.27870 0.28489 0.29100 0.29310 0.30317 0.31854 0.32165 0.32431 0.34177 0.34480 0.34864 0.35532 0.35947 0.37802 0.38490 0.39593 0.40002 0.40462 0.40707 0.41387 0.41880 0.42454 0.43167 0.43848 0.44188 0.45094 0.45212 0.46766 0.47221 0.47662 0.48185 0.48747 0.49489 0.50093 0.50498 0.51436 0.51698 0.52522 0.53013 0.53633 0.54027 0.54503 0.55301 0.55751 0.57279 0.58208 0.59307 0.59539 0.61040 0.61221 0.61667 0.62768 0.64377 0.65438 0.65595 0.66320 0.66713 0.68413 0.69089 0.69514 0.69851 0.70066 0.71213 0.74074 0.74399 0.74973 0.75673 0.76345 0.76893 0.77284 0.78036 0.78807 0.79894 0.81769 0.82871 0.83462 0.84896 0.85577 0.87166 0.88351 0.88439 0.89539 0.90206 0.92447 0.93281 0.93670 0.94012 0.96078 0.97552 0.98322 0.99059 0.99676 1.00420 1.01451 1.02349 1.02975 1.03885 1.05008 1.05308 1.06282 1.07148 1.08735 1.09409 1.10531 1.11180 1.11422 1.12501 1.13167 1.13822 1.15360 1.17283 1.17841 1.18211 1.19051 1.19594 1.21768 1.21956 1.22245 1.23600 1.24470 1.25388 1.27395 1.28018 1.29341 1.30449 1.31090 1.31615 1.31772 1.33171 1.33760 1.34410 1.35804 1.37539 1.38307 1.39235 1.40512 1.41664 1.42347 1.42968 1.44747 1.45013 1.46955 1.47607 1.49755 1.50693 1.51422 1.52156 1.52493 1.53449 1.54385 1.54991 1.55578 1.56663 1.57112 1.57958 1.58697 1.59317 1.60442 1.61809 1.62496 1.63303 1.63607 1.65309 1.66731 1.67470 1.68217 1.70412 1.70753 1.72561 1.73753 1.74388 1.75691 1.77559 1.77979 1.79139 1.79981 1.80724 1.83492 1.85919 1.86190 1.87521 1.87950 1.89214 1.90010 1.91978 1.92763 1.94367 1.95458 1.95715 1.98295 1.99482 2.01657 2.04733 2.07953 2.08388 2.09344 2.10018 2.11954 2.13772 2.14042 2.15531 2.16168 2.18057 2.19292 2.23097 2.24039 2.24983 2.26651 2.27374 2.28565 2.31089 2.32141 2.32387 2.34015 2.35025 2.38114 2.39818 2.40022 2.43359 2.45593 2.48223 2.50466 2.51421 2.53731 2.54258 2.55309 2.56762 2.57421 2.60036 2.61756 2.62659 2.65017 2.65969 2.67232 2.68482 2.69375 2.72420 2.74666 2.75689 2.75940 2.76709 2.77465 2.78155 2.79677 2.80229 2.81242 2.82406 2.83613 2.85451 2.86390 2.87650 2.88420 2.89667 2.90387 2.91375 2.92987 2.94529 2.94843 2.95702 2.96206 2.97371 2.98817 2.99718 3.00242 3.00932 3.02683 3.03118 3.03605 3.04071 3.05457 3.06956 3.08005 3.09484 3.09941 3.10474 3.10748 3.12447 3.13562 3.14313 3.16272 3.18410 3.18942 3.20132 3.20466 3.20857 3.21730 3.22692 3.23871 3.25906 3.26239 3.26850 3.27588 3.27930 3.28198 3.28692 3.29334 3.30656 3.31313 3.31543 3.33294 3.34932 3.36613 3.36958 3.38831 3.39452 3.41212 3.42049 3.43163 3.43433 3.45137 3.46269 3.47565 3.48046 3.49218 3.49792 3.50820 3.51597 3.52153 3.53421 3.55098 3.55439 3.58362 3.59272 3.60065 3.60478 3.62564 3.63689 3.65021 3.65818 3.66562 3.67057 3.67823 3.68500 3.70598 3.72011 3.73710 3.75269 3.75846 3.76381 3.77510 3.78324 3.78892 3.81617 3.82135 3.82945 3.83894 3.84640 3.85012 3.85580 3.86518 3.87173 3.88216 3.90208 3.90865 3.91843 3.92166 3.94729 3.95996 3.96951 3.97183 3.99165 4.00799 4.01605 4.02146 4.02574 4.03817 4.04414 4.05602 4.07246 4.08363 4.13090 4.13441 4.13978 4.14867 4.16205 4.17884 4.19748 4.22257 4.22951 4.23912 4.24740 4.25488 4.27240 4.28360 4.28968 4.30068 4.31172 4.31439 4.33942 4.34975 4.35234 4.35798 4.40256 4.42240 4.43106 4.44401 4.45004 4.46937 4.48354 4.50761 4.51903 4.53931 4.57269 4.58358 4.60172 4.60915 4.64023 4.66759 4.67271 4.69460 4.69748 4.71623 4.72507 4.73104 4.74052 4.74803 4.76831 4.78266 4.78790 4.79544 4.81680 4.83226 4.85058 4.85277 4.86556 4.87549 4.89564 4.90684 4.91435 4.94227 4.98137 5.00072 5.00514 5.01947 5.02260 5.03152 5.04101 5.05376 5.07186 5.09199 5.09823 5.10487 5.12254 5.14133 5.15057 5.15839 5.16672 5.17208 5.19391 5.20458 5.21935 5.24871 5.26283 5.29355 5.30304 5.31763 5.32371 5.32639 5.33429 5.34059 5.37720 5.39713 5.41652 5.42534 5.44293 5.45462 5.49427 5.52531 5.52599 5.53657 5.55243 5.56103 5.56531 5.58026 5.61534 5.63422 5.64136 5.66247 5.67516 5.70087 5.71632 5.74276 5.76368 5.78569 5.79691 5.80137 5.80763 5.85088 5.88928 5.92332 5.95544 6.01184 6.08207 6.09007 6.11058 6.18544 6.21746 6.26127 6.33762 6.46291 6.50905 6.53039 6.77106 6.81790 6.88167 6.92285 7.02408 7.07263 7.17215 7.36979 7.53881 16.11425 22.99466 23.03838 23.30893 23.44632 23.57188 23.60160 23.64351 23.65035 32.40996 32.51645 33.03543 33.09526 44.37977 2-A. -4.9437 5.4439 -0.0884 7.3542 -76.9713 -67.4337 -84.9004 2.5508 3.2686 -0.1825 -0.5361 9.0014 -8.4652 2.5508 3.2686 -0.1825 -94.2893 56.4810 -5.8148 16.2256 8.3902 -6.0172 -14.5459 0.2788 9.4662 7.1554 -2551.0371 -1481.7527 -231.1629 2.2726 35.5047 38.9539 7.2061 22.5936 -2.7063 -633.0916 -479.6798 -339.4157 -3.4668 -13.0647 11.0983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-09-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-631.1476045 S2=0.759913 S2-1=0. S2A=0.750068 RMSD=9.418e-09 Dipole=1.5250083,-2.35526,-0.7061625 Quadrupole=0.7094077,4.2681842,-4.9775919,3.4823515,-1.0499766,4.1013437 PG=C01 [X(C8H12B1N4O1)] 0 -2.9879042513 2.1879479897 0.3406430495 0 -1.6412324041 2.7113158025 0.6258228557 0 -3.9117043305 2.7829253622 0.3849094598 0 -1.4194722737 3.7478769267 0.9174218926 0 -1.5312310307 0.646344367 0.1176460541 0 2.3948071391 1.4270216511 1.5870655704 0 1.3652360455 1.620493417 1.2449538042 0 2.792175377 1.9861584245 2.4362916015 0 3.1764327359 0.5270465256 1.002639819 0 4.2153233908 0.3279583465 1.300186543 0 2.7278227716 -0.2782985435 -0.016990338 0 3.6171295754 -0.4426636406 -1.0950773285 0 4.5816791878 -0.8612300635 -0.7564048254 0 3.1543960092 -1.144217016 -1.8016875366 0 3.8023319886 0.5146454829 -1.6095371464 0 -1.0497337824 -0.8039921868 -0.1675239238 0 -1.2630161741 -2.9845388247 -0.6457525553 0 0.0637764803 -2.712023862 -0.4950702545 0 -1.7756803248 -3.9128464445 -0.8757411338 0 0.9307631536 -3.3609141464 -0.5673373521 0 0.1678194889 -1.3710512407 -0.2037329397 0 -1.9206971624 -1.795899006 -0.4399516254 0 1.0537838859 -0.8592147544 -0.0618717682 0 -2.9180220814 -1.5974352683 -0.468819662 0 -0.7211781061 1.7862869947 0.4970633946 0 -2.9572623083 0.9171967072 0.0271973453