Gaussian 16 GINC-NODO02 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:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.6941,2.2823,-.1822;-.9884,1.7828,1.0305;-.8507,3.3085,-.5196;-1.4463,2.3353,1.8546;-.0083,.0054,-.1653;-.7866,-1.2764,-.8496;-.618,-2.1979,-.2593;-.3826,-1.4715,-1.8595;-2.2476,-1.0252,-.9408;-2.6115,-.222,-1.5996;-2.9249,-1.148,.2387;-4.1427,-.4635,.3088;-4.8379,-.7886,-.487;-4.5977,-.6839,1.2839;-3.9893,.6282,.2221;1.6116,-.3182,-.0019;3.7849,.1895,-.1971;3.6991,-.985,.4855;4.6515,.772,-.493;4.4718,-1.626,.8986;2.3492,-1.2735,.5858;2.4905,.5613,-.4779;1.945,-2.0738,1.0549;2.0562,1.3706,-.9509;-.56,.4581,1.1941;-.0118,1.3336,-.9943; /usr/local/CompChem/Gaussian/g16/g16 Output=27_OMe_p.log chk=27_OMe_p.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 5 6 6 6 9 9 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 6 16 25 26 7 8 9 10 11 12 13 14 15 21 22 18 19 22 20 21 23 24 1.3441 1.0915 1.4231 1.0928 1.4018 1.6483 1.6599 1.5353 1.5658 1.1073 1.1051 1.4852 1.1008 1.3656 1.3988 1.1055 1.0984 1.1058 1.3425 1.3314 1.3611 1.0853 1.3757 1.0856 1.384 1.0119 1.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 4 6 6 6 16 16 25 5 5 5 7 7 8 6 6 10 9 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 3 26 26 4 25 25 16 25 26 25 26 26 7 8 9 8 9 9 10 11 11 12 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 5 5 126.6487 111.8443 121.2705 125.7506 112.9288 121.1855 110.4925 115.2871 116.0247 108.7265 102.6893 102.5843 110.7318 110.1232 111.01 106.5297 108.8578 109.4742 119.0341 114.81 114.7459 115.5359 111.5601 107.8751 111.0039 108.6335 108.7361 108.9698 135.8911 118.7039 105.2991 130.56 106.0389 123.4009 130.9495 106.1242 122.9262 110.8452 123.1125 126.0213 111.6908 113.8048 134.4876 106.5671 105.3318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 26 26 2 3 1 4 16 16 16 25 25 25 26 26 26 6 6 25 25 26 26 6 16 26 6 16 25 5 5 7 7 8 8 6 10 9 9 9 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 20 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 2 26 26 25 25 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 25 25 25 26 26 26 9 9 9 9 9 9 11 11 12 12 12 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 21 4 25 4 25 5 5 5 5 7 8 9 7 8 9 7 8 9 21 22 21 22 21 22 2 2 2 1 1 1 10 11 10 11 10 11 12 12 13 14 15 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 23 1.079 -174.7119 175.5028 -0.2881 5.6106 -179.6226 -5.3124 178.6802 56.2114 -61.3485 177.2477 -67.5423 174.8978 53.494 172.5355 54.9756 -66.4283 -56.1127 128.2672 71.3465 -104.2736 179.5351 3.915 -119.0099 116.3111 8.051 118.4525 -120.9315 -8.1353 65.6256 -76.0067 -172.2411 46.1266 -56.1582 162.2095 157.232 13.9285 58.2358 177.4718 -63.2079 -175.5795 2.8466 0.4384 178.8644 176.4543 -2.273 -0.3867 -179.114 -0.1037 179.9537 -179.9739 0.0835 0.1906 178.5583 -179.6913 -1.3236 -0.3301 -178.7001 179.7215 1.3516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 270 858.1184444516 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 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00252 0.00317 0.00815 0.01114 0.01421 0.01672 0.01708 0.02028 0.02056 0.02310 0.02398 0.02412 0.02750 0.03117 0.03714 0.04323 0.04648 0.04978 0.05443 0.07065 0.08892 0.09232 0.09755 0.10162 0.10554 0.12810 0.14591 0.15108 0.15743 0.15943 0.15999 0.16003 0.16010 0.16028 0.16059 0.16540 0.18864 0.19707 0.20510 0.21673 0.22105 0.22384 0.22673 0.22967 0.24395 0.25132 0.25927 0.28213 0.32368 0.32930 0.33042 0.33087 0.33165 0.33710 0.33863 0.34255 0.34573 0.34865 0.35336 0.35367 0.42384 0.43029 0.45728 0.45882 0.46858 0.49531 0.50999 0.52239 0.55263 0.57647 0.72501 -2.97976137e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.83508 2.08499 2.41264 2.08488 2.41239 3.14507 3.02495 2.90285 2.90430 2.08423 2.08524 2.79111 2.07630 2.56245 2.63874 2.08981 2.07504 2.09013 2.53037 2.53120 2.56878 2.05047 2.61091 2.05049 2.60913 1.91949 1.91739 2.15467 1.96543 2.16252 2.15522 1.96446 2.16286 1.90662 1.95601 1.92984 1.88446 1.90672 1.87907 1.91697 1.88590 1.95111 1.88555 1.90234 1.92084 2.09909 2.02075 2.02551 2.02462 1.95051 1.88172 1.94100 1.89776 1.89359 1.89820 2.20821 2.23614 1.83862 2.28318 1.85341 2.14660 2.28263 1.85358 2.14697 1.94008 2.10195 2.23963 1.93909 2.11209 2.23041 1.80367 1.80241 -0.00708 -3.11156 3.09960 -0.00489 0.08323 -3.09347 -0.07648 3.10241 0.94964 -1.10335 3.06362 -1.13804 3.09215 0.97594 3.04857 0.99558 -1.12063 -1.59630 1.51920 0.53502 -2.63267 2.57383 -0.59385 -2.00214 2.18043 0.12376 2.01559 -2.16872 -0.12649 1.07107 -1.50937 -3.08967 0.61307 -1.02479 2.67796 2.75397 0.14942 1.01463 3.09919 -1.10449 3.12113 -0.07492 0.00082 3.08796 -3.12098 0.07670 -0.00113 -3.08664 0.00008 3.13890 -3.13929 -0.00047 0.00102 3.08178 -3.13857 -0.05781 -0.00021 -3.08195 3.13888 0.05714 0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 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 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 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 -0.00000 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 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00006 0.00008 -0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00014 -0.00007 -0.00005 -0.00013 0.00012 0.00000 -0.00003 -0.00003 0.00004 -0.00000 0.00003 -0.00002 0.00003 0.00006 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00013 0.00014 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00005 -0.00001 0.00011 -0.00008 -0.00002 0.00001 0.00006 -0.00009 0.00009 -0.00006 0.00008 0.00011 0.00001 -0.00014 0.00004 0.00008 0.00009 0.00016 0.00020 0.00021 0.00024 0.00027 0.00029 -0.00029 -0.00020 -0.00037 -0.00028 -0.00038 -0.00029 0.00014 0.00011 0.00004 -0.00019 0.00002 -0.00008 0.00010 -0.00011 0.00011 -0.00010 0.00012 -0.00009 0.00032 0.00011 0.00013 0.00014 0.00014 0.00009 -0.00002 0.00002 -0.00009 -0.00006 -0.00037 0.00000 -0.00030 -0.00001 -0.00004 0.00007 0.00004 -0.00003 0.00031 0.00004 0.00038 -0.00004 0.00009 -0.00007 0.00006 0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00009 -0.00007 -0.00006 -0.00003 -0.00000 -0.00001 -0.00004 -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 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00007 -0.00006 0.00010 0.00005 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00006 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00011 0.00011 0.00006 0.00006 0.00006 0.00001 0.00010 0.00010 0.00005 0.00004 -0.00001 -0.00001 -0.00006 0.00012 0.00006 0.00013 0.00016 0.00004 -0.00013 -0.00019 -0.00003 -0.00007 -0.00018 -0.00014 -0.00025 -0.00010 -0.00021 -0.00001 -0.00014 0.00017 0.00018 0.00018 -0.00006 -0.00010 -0.00001 -0.00005 0.00008 0.00012 0.00003 0.00007 -0.00009 -0.00007 0.00001 0.00003 -0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00011 -0.00001 0.00002 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00009 -0.00014 -0.00011 -0.00003 0.00016 0.00004 -0.00007 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00009 0.00007 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00011 0.00012 -0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00009 0.00007 -0.00001 0.00012 -0.00010 -0.00002 -0.00000 0.00005 -0.00008 0.00009 -0.00004 0.00009 0.00013 -0.00002 -0.00016 0.00015 0.00018 0.00015 0.00022 0.00025 0.00022 0.00034 0.00037 0.00034 -0.00024 -0.00021 -0.00038 -0.00035 -0.00026 -0.00024 0.00027 0.00027 0.00008 -0.00032 -0.00017 -0.00010 0.00003 -0.00029 -0.00003 -0.00035 0.00001 -0.00031 0.00031 -0.00002 0.00031 0.00031 0.00032 0.00003 -0.00012 0.00001 -0.00014 0.00002 -0.00025 0.00004 -0.00023 -0.00010 -0.00011 0.00008 0.00007 -0.00007 0.00023 0.00009 0.00039 -0.00005 0.00012 -0.00006 0.00011 2.83516 2.08498 2.41265 2.08489 2.41240 3.14518 3.02494 2.90287 2.90423 2.08422 2.08525 2.79105 2.07628 2.56245 2.63874 2.08982 2.07504 2.09014 2.53038 2.53121 2.56878 2.05047 2.61092 2.05049 2.60912 1.91951 1.91738 2.15468 1.96541 2.16253 2.15522 1.96445 2.16288 1.90671 1.95587 1.92973 1.88443 1.90688 1.87911 1.91691 1.88589 1.95113 1.88556 1.90237 1.92086 2.09918 2.02082 2.02553 2.02461 1.95051 1.88172 1.94101 1.89777 1.89358 1.89821 2.20809 2.23625 1.83862 2.28320 1.85341 2.14657 2.28265 1.85357 2.14696 1.94009 2.10186 2.23970 1.93908 2.11221 2.23032 1.80364 1.80240 -0.00703 -3.11165 3.09969 -0.00493 0.08332 -3.09334 -0.07650 3.10225 0.94979 -1.10317 3.06377 -1.13782 3.09240 0.97616 3.04891 0.99595 -1.12029 -1.59654 1.51899 0.53464 -2.63302 2.57357 -0.59409 -2.00186 2.18070 0.12384 2.01527 -2.16889 -0.12659 1.07110 -1.50966 -3.08970 0.61272 -1.02477 2.67765 2.75428 0.14940 1.01494 3.09951 -1.10417 3.12116 -0.07504 0.00083 3.08781 -3.12096 0.07645 -0.00109 -3.08687 -0.00002 3.13880 -3.13921 -0.00040 0.00094 3.08201 -3.13848 -0.05742 -0.00027 -3.08183 3.13882 0.05725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001175 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.424110e-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 5 6 6 6 9 9 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 6 16 25 26 7 8 9 10 11 12 13 14 15 21 22 18 19 22 20 21 23 24 1.5003 1.1033 1.2767 1.1033 1.2766 1.6643 1.6007 1.5361 1.5369 1.1029 1.1035 1.477 1.0987 1.356 1.3964 1.1059 1.0981 1.1061 1.339 1.3395 1.3593 1.0851 1.3816 1.0851 1.3807 1.0157 1.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 4 6 6 6 16 16 25 5 5 5 7 7 8 6 6 10 9 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 3 26 26 4 25 25 16 25 26 25 26 26 7 8 9 8 9 9 10 11 11 12 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 5 5 123.4534 112.6109 123.9033 123.4851 112.5552 123.923 109.2415 112.0712 110.5715 107.9718 109.2468 107.6627 109.8346 108.0542 111.7906 108.0342 108.9962 110.0561 120.2691 115.7807 116.0533 116.0021 111.7559 107.8148 111.2113 108.7338 108.495 108.7591 126.5209 128.1211 105.3452 130.8165 106.1923 122.9911 130.7852 106.2021 123.0126 111.1585 120.4329 128.3215 111.1019 121.0137 127.7932 103.3425 103.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 26 26 2 3 1 4 16 16 16 25 25 25 26 26 26 6 6 25 25 26 26 6 16 26 6 16 25 5 5 7 7 8 8 6 10 9 9 9 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 2 2 2 2 26 26 25 25 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 25 25 25 26 26 26 9 9 9 9 9 9 11 11 12 12 12 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 4 25 4 25 5 5 5 5 7 8 9 7 8 9 7 8 9 21 22 21 22 21 22 2 2 2 1 1 1 10 11 10 11 10 11 12 12 13 14 15 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 -0.4055 -178.2793 177.5937 -0.2801 4.7687 -177.2425 -4.382 177.7551 54.4105 -63.2175 175.5326 -65.205 177.167 55.9171 174.6704 57.0423 -64.2075 -91.4613 87.0437 30.6542 -150.8408 147.4696 -34.0254 -114.7141 124.9296 7.0911 115.4848 -124.2585 -7.2474 61.3678 -86.4806 -177.0253 35.1263 -58.7159 153.4357 157.791 8.5611 58.1339 177.5707 -63.2825 178.8274 -4.2926 0.0469 176.9269 -178.8188 4.3945 -0.0645 -176.8513 0.0047 179.8459 -179.8682 -0.0269 0.0582 176.5729 -179.8271 -3.3123 -0.0121 -176.5829 179.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0168966752 0 0 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 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4.200838 5.517521 5.069999 2.288080 1.107300 0.000000 4.123300 4.394233 4.986271 5.423802 2.278530 1.105125 1.773058 0.000000 3.732142 3.654672 4.572798 4.444032 2.584237 1.485210 2.120161 2.126391 0.000000 3.457919 3.683904 4.090437 4.452981 2.980934 2.237064 3.110409 2.568446 1.100772 0.000000 4.113485 3.600938 4.973762 4.114714 3.162292 2.402666 2.582978 3.312130 1.365595 2.082071 0.000000 4.435488 3.939122 5.074670 4.182521 4.187866 3.642221 3.969166 4.456013 2.338446 2.458630 1.398789 0.000000 5.166681 4.871714 5.717169 5.171512 4.905005 4.096577 4.454757 4.711674 2.640342 2.552616 2.077313 1.105494 0.000000 5.117234 4.379069 5.764792 4.401425 4.861910 4.407611 4.528971 5.316827 3.254030 3.531728 2.026404 1.098409 1.790134 0.000000 3.709192 3.315453 4.193539 3.470725 4.048076 3.877284 4.425446 4.663774 2.668326 2.437245 2.070838 1.105841 1.797319 1.794182 0.000000 3.480161 3.498537 4.414038 4.454025 1.659911 2.718089 2.927612 2.959289 4.034199 4.516244 4.617997 5.764508 6.484756 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AuxInfo=1/0/N:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.7904,2.2768,-.0294;-1.0126,1.5548,1.2668;-1.1487,3.3021,-.2236;-1.5453,1.9964,2.1261;.0674,.2414,-.1486;-.7051,-.97,-.9887;-.4921,-1.9452,-.5197;-.2982,-.988,-2.0143;-2.1671,-.7642,-1.0273;-2.5879,.1321,-1.5036;-2.8604,-1.259,.0278;-4.1117,-.685,.2615;-4.7773,-.7812,-.6164;-4.5692,-1.2105,1.1102;-4.0189,.3875,.5155;1.6276,-.101,-.0444;3.8184,-.2945,-.4898;3.5835,-.9108,.6988;4.7376,-.1637,-1.0514;4.258,-1.4229,1.3772;2.2314,-.7744,.943;2.5985,.1909,-.9198;1.7061,-1.0697,1.7606;2.407,.7468,-1.7467;-.4806,.3943,1.2783;-.1086,1.5908,-.8628; 0.000000 1.500260 0.000000 1.103330 2.300672 0.000000 2.300957 1.103273 2.717186 0.000000 2.211975 2.212334 3.294285 3.294656 0.000000 3.386626 3.399416 4.362671 4.382608 1.664300 0.000000 4.260862 3.963858 5.296534 4.862692 2.287357 1.102926 0.000000 3.852404 4.212027 4.725967 5.253976 2.264034 1.103464 1.785394 0.000000 3.484105 3.460265 4.268247 4.236925 2.603153 1.476989 2.111503 2.125319 0.000000 3.162969 3.490130 3.709300 4.211622 2.983037 2.241583 3.110603 2.599575 1.098728 0.000000 4.097585 3.587043 4.878202 4.090253 3.294588 2.400489 2.525832 3.287591 1.355992 2.086777 0.000000 4.459593 3.953689 4.991162 4.153683 4.300128 3.639986 3.911572 4.451254 2.334253 2.470927 1.396362 0.000000 5.058828 4.814192 5.476761 5.067792 4.973473 4.093566 4.441559 4.696685 2.642362 2.532779 2.077868 1.105882 0.000000 5.266803 4.507834 5.817432 4.523308 5.018971 4.403919 4.451865 5.296484 3.246225 3.544063 2.023307 1.098066 1.791296 0.000000 3.780120 3.311300 4.156801 3.361731 4.142413 3.884139 4.353334 4.704754 2.671234 2.487943 2.071416 1.106051 1.795090 1.791717 0.000000 3.391264 3.380974 4.395536 4.379150 1.600735 2.662360 2.849569 2.894130 3.975668 4.466980 4.635571 5.777040 6.466255 6.400301 5.695119 0.000000 5.297630 5.462943 6.138302 6.392201 3.804477 4.600781 4.615842 4.444308 6.027981 6.500055 6.767956 7.975212 8.610423 8.587818 7.930871 2.244016 0.000000 5.460971 5.246466 6.402595 6.065747 3.795922 4.609045 4.377804 4.736554 6.005933 6.635117 6.488149 7.710956 8.464622 8.168549 7.714619 2.243636 1.359341 0.000000 6.128550 6.433602 6.880792 7.364556 4.773879 5.502374 5.550250 5.192843 6.930797 7.345343 7.752012 8.961310 9.544790 9.611628 8.912568 3.269554 1.085060 2.225612 0.000000 6.415049 6.054555 7.356694 6.777220 4.760196 5.516761 5.141393 5.696528 6.891882 7.588377 7.247057 8.475928 9.274838 8.833743 8.516256 3.269192 2.225349 1.085072 2.777373 0.000000 4.403016 4.006641 5.422522 4.831202 2.628016 3.520318 3.305700 3.897441 4.819710 5.480275 5.196113 6.380278 7.180109 6.816622 6.371728 1.339015 2.191231 1.380694 3.260527 2.171671 0.000000 4.077747 4.436285 4.919872 5.450463 2.646456 3.502254 3.778171 3.313395 4.861560 5.219433 5.727102 6.869436 7.445737 7.580224 6.774035 1.339456 1.381632 2.191844 2.172295 3.261119 2.129875 0.000000 4.542625 3.810847 5.585641 4.483958 2.837142 3.658177 3.286044 4.274762 4.782022 5.526101 4.887907 6.020140 6.911405 6.310433 6.037282 2.050017 3.182299 2.162705 4.232966 2.604612 1.015749 3.093546 0.000000 3.938688 4.628955 4.635951 5.672763 2.878054 3.634108 4.142107 3.224785 4.870635 5.038397 5.909111 6.969664 7.431437 7.788427 6.821866 2.055269 2.157906 3.180070 2.596971 4.230033 3.095034 1.014640 4.011519 0.000000 2.312940 1.276584 3.340241 2.102117 1.536123 2.655348 2.950632 3.575606 3.082561 3.499772 3.156035 3.922158 4.840755 4.395413 3.619510 2.537602 4.699206 4.307724 5.741832 5.076116 2.972149 3.788643 2.675395 4.196816 0.000000 1.276716 2.313789 2.102095 3.340940 1.536888 2.632385 3.573306 2.830597 3.132229 2.947135 4.060457 4.740089 5.242557 5.624688 4.317159 2.558573 4.372086 4.725309 5.157448 5.759127 3.785585 3.048125 4.153751 2.796730 2.480791 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:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.8324,2.245,-.2946;-1.054,1.6778,1.0765;-1.1987,3.2372,-.6088;-1.5943,2.2122,1.8763;.0435,.2176,-.1716;-.7147,-1.0909,-.8666;-.4953,-2.0025,-.2858;-.3032,-1.2252,-1.8816;-2.1783,-.9044,-.9339;-2.6047,-.074,-1.5134;-2.8719,-1.2785,.1695;-4.1291,-.6925,.3302;-4.79,-.897,-.5326;-4.5857,-1.1192,1.2331;-4.0467,.4032,.457;1.6062,-.096,-.0227;3.8006,-.3204,-.435;3.5658,-.7953,.8168;4.721,-.2479,-1.005;4.2417,-1.2183,1.5528;2.2115,-.6435,1.0387;2.5783,.1002,-.9231;1.6851,-.8458,1.8836;2.3857,.5536,-1.8101;-.5121,.5316,1.2257;-.141,1.4724,-1.0396; 1.4114861 0.4222458 0.3916307 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. 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= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 1 0.8204 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 -0.02950 0.03130 0.00146 -0.00181 0.04683 -0.02233 0.00504 0.00363 0.28121 -0.00473 0.07255 -0.00378 0.00206 -0.00032 0.00167 -0.00876 0.00004 0.00047 -0.00000 0.00004 0.00153 0.01156 -0.00008 -0.00036 -0.05463 0.06011 -33.16090 35.19231 6.54265 -8.08738 67.17671 -25.10478 22.52324 16.23575 316.13754 -21.13941 -43.98053 -4.24867 9.22355 -1.41648 7.46747 -9.84316 0.03980 0.53051 -0.00921 0.17225 0.49397 3.73422 -0.34156 -1.58926 -17.65172 19.42079 -11.83264 12.55749 2.33458 -2.88578 23.97032 -8.95801 8.03685 5.79332 112.80574 -7.54307 -15.69335 -1.51603 3.29119 -0.50544 2.66458 -3.51228 0.01420 0.18930 -0.00329 0.06146 0.17626 1.33246 -0.12188 -0.56709 -6.29857 6.92982 -11.06129 11.73889 2.18239 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-0.4582 -0.3899 0.3763 0.8405 0.91 0.2969 0.2893 -0.0806 -0.063 0.1436 -10.818 -8.451 19.269 -3.86 -3.016 6.876 -3.608 -2.819 6.427 2 C 13 -0.4687 0.6649 -0.5816 0.7784 0.6221 0.0838 -0.4175 0.4135 0.8092 -0.006 -0.001 0.007 -3.191 -0.557 3.747 -1.139 -0.199 1.337 -1.064 -0.186 1.25 3 H 1 -0.1659 0.8111 -0.5609 0.9435 0.2959 0.1488 -0.2867 0.5045 0.8144 -0.0108 0.0012 0.0095 -5.746 0.652 5.094 -2.05 0.233 1.818 -1.917 0.218 1.699 4 H 1 -0.6157 0.1771 0.7679 -0.5569 0.5916 -0.583 0.5575 0.7865 0.2656 -0.025 -0.0106 0.0355 -4.278 -1.808 6.087 -1.527 -0.645 2.172 -1.427 -0.603 2.03 5 B 11 0.005 0.8515 0.5243 -0.1835 -0.5147 0.8375 0.983 -0.1004 0.1536 -0.0234 -0.0089 0.0324 -3.146 -1.197 4.344 -1.123 -0.427 1.55 -1.049 -0.399 1.449 6 C 13 0.2493 0.8624 0.4407 -0.5182 -0.2656 0.813 0.8181 -0.431 0.3806 -0.0094 -0.0086 0.018 -5.0 -4.613 9.613 -1.784 -1.646 3.43 -1.668 -1.539 3.207 7 H 1 0.3269 -0.1189 0.9376 0.1703 0.9832 0.0653 0.9296 -0.1383 -0.3417 -0.0112 -0.0063 0.0175 -5.992 -3.344 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0.181 0.7737 0.4611 0.7128 -0.5285 -0.6472 0.6776 0.3493 -0.0063 -0.0053 0.0115 -3.336 -2.815 6.151 -1.19 -1.005 2.195 -1.113 -0.939 2.052 15 H 1 0.682 0.4081 0.6068 -0.3197 -0.5799 0.7493 -0.6578 0.7051 0.2651 -0.0093 0.0018 0.0075 -1.254 0.243 1.011 -0.448 0.087 0.361 -0.418 0.081 0.337 16 C 13 0.1116 0.295 0.9489 0.3694 0.8742 -0.3152 0.9226 -0.3857 0.0114 -0.0023 -6.0E-4 0.003 -0.312 -0.087 0.399 -0.111 -0.031 0.142 -0.104 -0.029 0.133 17 C 13 0.3783 0.8358 -0.3978 0.9245 -0.3627 0.1172 0.0463 0.4121 0.91 -0.0018 0.0 0.0018 -0.238 0.003 0.236 -0.085 0.001 0.084 -0.079 0.001 0.079 18 C 13 -0.0853 0.1176 0.9894 -0.0987 0.9871 -0.1258 0.9915 0.1084 0.0726 -7.0E-4 -5.0E-4 0.0012 -0.372 -0.25 0.621 -0.133 -0.089 0.222 -0.124 -0.083 0.207 19 H 1 -0.4159 -0.1673 0.8939 0.1914 0.9448 0.2658 0.889 -0.2817 0.3609 -5.0E-4 -5.0E-4 0.001 -0.281 -0.241 0.522 -0.1 -0.086 0.186 -0.094 -0.08 0.174 20 H 1 0.4615 0.7444 -0.4826 0.8828 -0.4393 0.1667 0.0879 0.5029 0.8599 -0.0054 -0.0018 0.0072 -0.208 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0.007907177 0.034517284 0.011181258 -0.009560425 -0.001730500 -0.003472875 0.000661271 0.003451866 0.001827364 0.000289084 0.003158245 0.001713256 -0.001323307 0.001385520 0.008854929 0.000517002 -0.001261137 -0.001084664 0.003753038 -0.000245028 -0.008997334 0.000495829 -0.000871208 0.000120090 -0.000061509 0.000342076 0.000016866 0.000553108 0.000274747 -0.000100929 -0.000323251 -0.000015056 0.000294585 -0.013670348 0.005160627 0.003424486 0.000603158 0.000812345 0.000013916 -0.001858559 0.000715358 -0.000825959 -0.000248876 -0.000071161 -0.000270980 -0.000368396 -0.000058767 -0.000240574 -0.001751928 -0.001234889 0.000147527 -0.002665750 0.005274262 -0.003421210 -0.000607575 -0.000030513 0.000702281 0.006798550 -0.001907004 -0.001525584 -0.032187794 0.067502320 0.009275551 -0.044420487 0.063658161 0.034511432 0.137448224 0.029147681 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7552 0.7543 0.7545 0.7546 0.7547 0.7547 0.7548 0.7548 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 open 1 1 1 -630.443218928588 -630.443222451716 -0.000003523128 -630.443222684620 -0.000000232904 -630.443222692009 -0.000000007389 -630.443222695127 -0.000000003118 -630.443222695460 -0.000000000332 -630.443222695567 -0.000000000108 -630.443222695592 -0.000000000025 -630.443222695591 0.000000000001 -630.443222696 9 0.7549 6.241168170563e+02 -3.193275974790e+03 1.075499898012e+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. 0.7549 (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 0.00073 0.00387 -0.00009 -0.00023 0.04765 -0.02884 0.00355 0.00698 0.25383 -0.00719 0.07539 -0.00340 0.00232 -0.00032 0.00179 -0.00449 -0.00004 -0.00027 -0.00004 -0.00003 0.00388 0.00384 -0.00016 -0.00015 -0.00501 0.00015 0.81568 4.34953 -0.41262 -1.04435 68.34414 -32.42117 15.88884 31.18612 285.35374 -32.12975 -45.70001 -3.82117 10.37759 -1.42024 7.98841 -5.05039 -0.04109 -0.30626 -0.18082 -0.11993 1.25473 1.24102 -0.73631 -0.67625 -1.61917 0.04720 0.29106 1.55202 -0.14723 -0.37265 24.38689 -11.56868 5.66953 11.12798 101.82131 -11.46469 -16.30690 -1.36349 3.70298 -0.50678 2.85046 -1.80210 -0.01466 -0.10928 -0.06452 -0.04279 0.44772 0.44283 -0.26273 -0.24130 -0.57776 0.01684 0.27208 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0.000707 0.000346 0.006614 -0.019021 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 0.001789 0.007834 0.000824 0.000434 0.021469 -0.002031 -0.009077 -0.001445 0.283772 -0.023878 0.243283 -0.004864 -0.002403 0.000041 -0.007158 -0.009302 -0.000066 -0.000432 0.000089 -0.000256 0.004136 0.003199 0.000419 0.000827 -0.004027 0.025657 0.000137 0.005809 0.000172 -0.000174 0.011579 0.006649 0.007409 -0.009383 0.222124 0.037154 0.202448 -0.007419 -0.002532 -0.007404 -0.005853 -0.003393 0.000031 0.000433 -0.000313 0.000626 0.002813 0.001092 0.000785 -0.000369 0.017655 0.008535 0.000953 0.005887 -0.000049 0.003170 0.018562 -0.002785 -0.002836 0.000716 0.631219 -0.023766 0.453887 0.000885 0.000355 0.000745 0.003939 0.001636 0.001091 0.000875 0.000012 -0.000132 0.012030 0.014285 -0.000702 -0.000622 0.002678 0.005052 0.0261 -0.1307 0.9911 0.9328 -0.3532 -0.0711 0.3593 0.9264 0.1127 -0.0038 -8.0E-4 0.0046 -0.512 -0.102 0.615 -0.183 -0.037 0.219 -0.171 -0.034 0.205 1 C 13 0.0566 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-5.198 -4.461 9.659 -1.855 -1.592 3.447 -1.734 -1.488 3.222 8 H 1 0.7094 0.2507 -0.6587 0.6537 -0.5835 0.4819 0.2636 0.7724 0.5778 -0.4803 -0.4639 0.9442 -64.454 -62.254 126.708 -22.999 -22.214 45.213 -21.499 -20.766 42.265 9 C 13 0.855 0.0817 -0.5121 0.3699 0.596 0.7127 -0.3635 0.7988 -0.4793 -0.0612 -0.0036 0.0648 -32.665 -1.906 34.572 -11.656 -0.68 12.336 -10.896 -0.636 11.532 10 H 1 -0.1979 -0.5525 0.8097 0.9222 -0.385 -0.0374 0.3324 0.7393 0.5857 -0.3621 -0.3228 0.6849 26.201 23.357 -49.558 9.349 8.334 -17.683 8.74 7.791 -16.531 11 O 17 0.2449 0.9482 0.2025 0.2512 -0.2638 0.9313 0.9364 -0.1772 -0.3028 -0.0103 -0.0077 0.018 -1.381 -1.035 2.416 -0.493 -0.369 0.862 -0.46 -0.345 0.806 12 C 13 0.1085 0.989 -0.1005 0.1412 0.0848 0.9863 0.984 -0.1212 -0.1305 -0.0069 -0.0064 0.0133 -3.665 -3.439 7.105 -1.308 -1.227 2.535 -1.223 -1.147 2.37 13 H 1 -0.4105 0.7088 -0.5736 0.4435 0.7048 0.5537 0.7968 -0.0271 -0.6037 -0.0058 -0.0045 0.0103 -3.071 -2.41 5.48 -1.096 -0.86 1.956 -1.024 -0.804 1.828 14 H 1 0.6698 0.3677 0.6451 0.1954 0.7509 -0.6309 0.7164 -0.5486 -0.4311 -0.0065 -0.0056 0.0121 -3.473 -2.963 6.436 -1.239 -1.057 2.296 -1.158 -0.988 2.147 15 H 1 0.7977 0.4846 0.359 -0.186 -0.3686 0.9108 -0.5737 0.7933 0.2039 -0.0089 -0.0035 0.0124 -1.19 -0.471 1.661 -0.425 -0.168 0.593 -0.397 -0.157 0.554 16 C 13 -0.0228 -0.2831 0.9588 0.9993 0.0214 0.0301 -0.029 0.9589 0.2824 -0.0021 1.0E-4 0.002 -0.276 0.011 0.265 -0.098 0.004 0.094 -0.092 0.004 0.088 17 C 13 -0.2839 -0.44 0.8519 0.8447 0.3057 0.4394 -0.4538 0.8443 0.2849 -0.0015 5.0E-4 0.001 -0.203 0.07 0.133 -0.072 0.025 0.047 -0.068 0.024 0.044 18 C 13 0.1889 -0.4284 0.8836 0.0342 0.9021 0.4301 0.9814 0.051 -0.1851 -6.0E-4 -5.0E-4 0.0011 -0.32 -0.282 0.602 -0.114 -0.1 0.215 -0.107 -0.094 0.201 19 H 1 -0.2062 0.6833 0.7004 0.4224 0.7078 -0.5662 0.8826 -0.1791 0.4346 -5.0E-4 -5.0E-4 0.0011 -0.293 -0.288 0.581 -0.105 -0.103 0.207 -0.098 -0.096 0.194 20 H 1 -0.4004 -0.2553 0.8801 0.9068 -0.2489 0.3403 0.1322 0.9343 0.3312 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1.11994 1.14974 1.15437 1.19018 1.20900 1.21199 1.21380 1.24282 1.25218 1.28067 1.30554 1.33183 1.33911 1.34862 1.36254 1.37808 1.39160 1.43677 1.43982 1.47870 1.49314 1.52205 1.53134 1.56069 1.56576 1.58956 1.62192 1.63006 1.64253 1.65433 1.66332 1.68192 1.69264 1.73289 1.74062 1.74456 1.78939 1.79053 1.81990 1.83317 1.86164 1.87302 1.88247 1.88994 1.89663 1.90103 1.92905 1.93409 1.98429 1.98903 1.99403 2.00128 2.00881 2.01348 2.02981 2.03575 2.04074 2.05868 2.07376 2.09505 2.10486 2.10871 2.13559 2.14429 2.16574 2.19485 2.21245 2.25053 2.26824 2.28524 2.30691 2.31758 2.35625 2.37601 2.40696 2.41524 2.41717 2.43062 2.43633 2.49489 2.52234 2.55488 2.56045 2.61258 2.64548 2.64890 2.70483 2.71211 2.73035 2.74480 2.75884 2.77541 2.80251 2.82050 2.83726 2.84817 2.88529 2.89060 2.90662 2.91639 2.92318 2.93615 2.97320 2.99062 3.01374 3.02311 3.05725 3.10618 3.12344 3.13190 3.17752 3.23648 3.24679 3.26461 3.39350 3.42183 3.48979 3.51974 3.60088 3.66540 3.69032 2-A. 2.45634561e+00 -1.38356281e-01 2.53216632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2434 -0.3517 0.6436 6.2863 -54.2394 -84.6146 -79.9319 -7.7430 -1.2751 -1.6818 18.6892 -11.6859 -7.0033 -7.7430 -1.2751 -1.6818 51.2780 4.9738 7.3378 1.2461 -5.8461 1.2209 25.6781 -9.1367 12.1359 -10.8485 -2327.6551 -684.3930 -424.6394 -36.6796 -56.5071 -17.8030 -7.3649 -11.0800 -18.2211 -605.9422 -475.1025 -190.8697 -47.0884 -0.2457 -11.7349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.4432227 0.754854 0. 0.750017 9.754E-9 9.569E-6 13.7813354,-8.250465,-5.5308704,-5.8050695,-1.7153221,-1.5815304 C01 [X(C8H12B1N4O1)] 2.4558186 -0.1883704 0.2244248 -0.000007114 0.000020909 -0.000020577 0.000006339 -0.000011618 0.000029677 -0.000000402 -0.000004262 -0.000004792 -0.000003183 -0.000003855 -0.000000898 0.000015638 0.000015912 0.000010553 -0.000032937 -0.000011379 -0.000013843 0.000003350 0.000004585 0.000004285 0.000001066 -0.000004334 -0.000000571 0.000024494 0.000013043 0.000008910 -0.000005442 -0.000005864 0.000002003 -0.000008014 -0.000007879 -0.000001930 0.000000848 -0.000002978 0.000004742 -0.000001537 -0.000003228 0.000003546 0.000002386 -0.000000251 0.000003861 -0.000000198 -0.000000217 -0.000000103 -0.000000115 -0.000000201 0.000013272 -0.000004117 -0.000013020 -0.000008189 0.000003600 0.000008520 -0.000000473 -0.000000846 0.000009365 -0.000001135 -0.000000526 0.000000520 -0.000000672 0.000020851 -0.000010168 -0.000004386 -0.000002656 0.000017130 -0.000002187 -0.000008791 0.000005466 0.000002249 0.000002656 -0.000005287 -0.000008745 -0.000004279 -0.000002459 -0.000006852 -0.000001071 -0.000008452 -0.000007746 178.9228 AuxInfo=1/0/N:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.7904,2.2768,-.0294;-1.0126,1.5548,1.2668;-1.1487,3.3021,-.2236;-1.5453,1.9964,2.1261;.0674,.2414,-.1486;-.7051,-.97,-.9887;-.4921,-1.9452,-.5197;-.2982,-.988,-2.0143;-2.1671,-.7642,-1.0273;-2.5879,.1321,-1.5036;-2.8604,-1.259,.0278;-4.1117,-.685,.2615;-4.7773,-.7812,-.6164;-4.5692,-1.2105,1.1102;-4.0189,.3875,.5155;1.6276,-.101,-.0444;3.8184,-.2945,-.4898;3.5835,-.9108,.6988;4.7376,-.1637,-1.0514;4.258,-1.4229,1.3772;2.2314,-.7744,.943;2.5985,.1909,-.9198;1.7061,-1.0697,1.7606;2.407,.7468,-1.7467;-.4806,.3943,1.2783;-.1086,1.5908,-.8628; Gaussian 16 GINC-NODO02 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:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.7904,2.2768,-.0294;-1.0126,1.5548,1.2668;-1.1487,3.3021,-.2236;-1.5453,1.9964,2.1261;.0674,.2414,-.1486;-.7051,-.97,-.9887;-.4921,-1.9452,-.5197;-.2982,-.988,-2.0143;-2.1671,-.7642,-1.0273;-2.5879,.1321,-1.5036;-2.8604,-1.259,.0278;-4.1117,-.685,.2615;-4.7773,-.7812,-.6164;-4.5692,-1.2105,1.1102;-4.0189,.3875,.5155;1.6276,-.101,-.0444;3.8184,-.2945,-.4898;3.5835,-.9108,.6988;4.7376,-.1637,-1.0514;4.258,-1.4229,1.3772;2.2314,-.7744,.943;2.5985,.1909,-.9198;1.7061,-1.0697,1.7606;2.407,.7468,-1.7467;-.4806,.3943,1.2783;-.1086,1.5908,-.8628; 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_p.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 5 6 6 6 9 9 11 12 12 12 16 16 17 17 17 18 18 21 22 2 3 26 4 25 6 16 25 26 7 8 9 10 11 12 13 14 15 21 22 18 19 22 20 21 23 24 1.5003 1.1033 1.2767 1.1033 1.2766 1.6643 1.6007 1.5361 1.5369 1.1029 1.1035 1.477 1.0987 1.356 1.3964 1.1059 1.0981 1.1061 1.339 1.3395 1.3593 1.0851 1.3816 1.0851 1.3807 1.0157 1.0146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 1 4 6 6 6 16 16 25 5 5 5 7 7 8 6 6 10 9 11 11 11 13 13 14 5 5 21 18 18 19 17 17 20 16 16 18 16 16 17 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 25 26 3 26 26 4 25 25 16 25 26 25 26 26 7 8 9 8 9 9 10 11 11 12 13 14 15 14 15 15 21 22 22 19 22 22 20 21 21 18 23 23 17 24 24 5 5 123.4534 112.6109 123.9033 123.4851 112.5552 123.923 109.2415 112.0712 110.5715 107.9718 109.2468 107.6627 109.8346 108.0542 111.7906 108.0342 108.9962 110.0561 120.2691 115.7807 116.0533 116.0021 111.7559 107.8148 111.2113 108.7338 108.495 108.7591 126.5209 128.1211 105.3452 130.8165 106.1923 122.9911 130.7852 106.2021 123.0126 111.1585 120.4329 128.3215 111.1019 121.0137 127.7932 103.3425 103.2702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 26 26 2 3 1 4 16 16 16 25 25 25 26 26 26 6 6 25 25 26 26 6 16 26 6 16 25 5 5 7 7 8 8 6 10 9 9 9 5 5 22 22 5 5 21 21 19 19 22 22 18 18 19 19 17 17 20 20 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 2 26 26 25 25 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 25 25 25 26 26 26 9 9 9 9 9 9 11 11 12 12 12 21 21 21 21 22 22 22 22 18 18 18 18 22 22 22 22 21 21 21 21 4 25 4 25 5 5 5 5 7 8 9 7 8 9 7 8 9 21 22 21 22 21 22 2 2 2 1 1 1 10 11 10 11 10 11 12 12 13 14 15 18 23 18 23 17 24 17 24 20 21 20 21 16 24 16 24 16 23 16 23 -0.4055 -178.2793 177.5937 -0.2801 4.7687 -177.2425 -4.382 177.7551 54.4105 -63.2175 175.5326 -65.205 177.167 55.9171 174.6704 57.0423 -64.2075 -91.4613 87.0437 30.6542 -150.8408 147.4696 -34.0254 -114.7141 124.9296 7.0911 115.4848 -124.2585 -7.2474 61.3678 -86.4806 -177.0253 35.1263 -58.7159 153.4357 157.791 8.5611 58.1339 177.5707 -63.2825 178.8274 -4.2926 0.0469 176.9269 -178.8188 4.3945 -0.0645 -176.8513 0.0047 179.8459 -179.8682 -0.0269 0.0582 176.5729 -179.8271 -3.3123 -0.0121 -176.5829 179.8445 3.2737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00267 0.00322 0.00423 0.00476 0.00807 0.00909 0.01006 0.01064 0.01291 0.01784 0.01843 0.02075 0.02587 0.03498 0.03605 0.03961 0.04642 0.04850 0.05472 0.05687 0.06484 0.06874 0.07392 0.08590 0.08693 0.09326 0.09718 0.10532 0.11071 0.11157 0.11693 0.12015 0.12274 0.12693 0.13673 0.15051 0.17500 0.17718 0.18734 0.18948 0.19218 0.20645 0.21413 0.22998 0.23838 0.24060 0.25819 0.26741 0.28099 0.32728 0.32855 0.33164 0.33711 0.33731 0.34314 0.34367 0.34961 0.35008 0.36726 0.38458 0.38572 0.42690 0.43167 0.46129 0.47308 0.47834 0.48365 0.48890 0.60539 0.64501 0.71155 Angle between quadratic step and forces= 67.96 degrees. 1 2 0.00051004 0.00000016 0.00000010 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 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.83508 2.08499 2.41264 2.08488 2.41239 3.14507 3.02495 2.90285 2.90430 2.08423 2.08524 2.79111 2.07630 2.56245 2.63874 2.08981 2.07504 2.09013 2.53037 2.53120 2.56878 2.05047 2.61091 2.05049 2.60913 1.91949 1.91739 2.15467 1.96543 2.16252 2.15522 1.96446 2.16286 1.90662 1.95601 1.92984 1.88446 1.90672 1.87907 1.91697 1.88590 1.95111 1.88555 1.90234 1.92084 2.09909 2.02075 2.02551 2.02462 1.95051 1.88172 1.94100 1.89776 1.89359 1.89820 2.20821 2.23614 1.83862 2.28318 1.85341 2.14660 2.28263 1.85358 2.14697 1.94008 2.10195 2.23963 1.93909 2.11209 2.23041 1.80367 1.80241 -0.00708 -3.11156 3.09960 -0.00489 0.08323 -3.09347 -0.07648 3.10241 0.94964 -1.10335 3.06362 -1.13804 3.09215 0.97594 3.04857 0.99558 -1.12063 -1.59630 1.51920 0.53502 -2.63267 2.57383 -0.59385 -2.00214 2.18043 0.12376 2.01559 -2.16872 -0.12649 1.07107 -1.50937 -3.08967 0.61307 -1.02479 2.67796 2.75397 0.14942 1.01463 3.09919 -1.10449 3.12113 -0.07492 0.00082 3.08796 -3.12098 0.07670 -0.00113 -3.08664 0.00008 3.13890 -3.13929 -0.00047 0.00102 3.08178 -3.13857 -0.05781 -0.00021 -3.08195 3.13888 0.05714 0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00015 0.00013 -0.00002 0.00013 -0.00009 -0.00000 -0.00001 0.00004 -0.00012 0.00009 -0.00007 0.00012 0.00017 -0.00002 -0.00019 0.00020 0.00025 0.00015 0.00030 0.00034 0.00025 0.00047 0.00052 0.00042 -0.00032 -0.00039 -0.00054 -0.00060 -0.00034 -0.00040 0.00038 0.00044 0.00010 -0.00045 -0.00030 -0.00014 -0.00001 -0.00045 -0.00014 -0.00058 -0.00008 -0.00052 0.00052 0.00004 0.00082 0.00082 0.00083 -0.00004 -0.00014 0.00001 -0.00009 0.00010 -0.00027 0.00004 -0.00033 -0.00026 -0.00021 0.00002 0.00008 -0.00007 0.00033 0.00018 0.00059 -0.00006 0.00006 -0.00001 0.00011 0.00011 -0.00001 0.00002 -0.00000 -0.00001 0.00018 -0.00000 -0.00004 -0.00008 -0.00001 0.00001 -0.00009 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00000 0.00006 -0.00020 -0.00015 -0.00001 0.00027 0.00005 -0.00012 0.00001 0.00002 0.00001 0.00002 0.00006 0.00015 0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00013 0.00013 -0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00015 0.00013 -0.00002 0.00013 -0.00009 -0.00000 -0.00001 0.00004 -0.00012 0.00009 -0.00007 0.00012 0.00017 -0.00002 -0.00019 0.00020 0.00025 0.00015 0.00030 0.00034 0.00025 0.00047 0.00052 0.00042 -0.00032 -0.00039 -0.00054 -0.00060 -0.00034 -0.00040 0.00038 0.00044 0.00010 -0.00045 -0.00030 -0.00014 -0.00001 -0.00045 -0.00014 -0.00058 -0.00008 -0.00052 0.00052 0.00004 0.00082 0.00082 0.00083 -0.00004 -0.00014 0.00001 -0.00009 0.00010 -0.00027 0.00004 -0.00033 -0.00026 -0.00021 0.00002 0.00008 -0.00007 0.00033 0.00018 0.00059 -0.00006 0.00006 -0.00001 0.00011 2.83519 2.08498 2.41266 2.08488 2.41239 3.14526 3.02495 2.90281 2.90422 2.08422 2.08525 2.79102 2.07628 2.56246 2.63874 2.08982 2.07504 2.09014 2.53038 2.53122 2.56878 2.05047 2.61091 2.05049 2.60912 1.91952 1.91738 2.15472 1.96540 2.16250 2.15526 1.96443 2.16286 1.90668 1.95581 1.92969 1.88446 1.90698 1.87912 1.91685 1.88591 1.95114 1.88557 1.90236 1.92090 2.09924 2.02083 2.02552 2.02461 1.95051 1.88171 1.94102 1.89777 1.89358 1.89820 2.20808 2.23627 1.83862 2.28320 1.85342 2.14657 2.28266 1.85357 2.14695 1.94010 2.10180 2.23976 1.93908 2.11222 2.23032 1.80367 1.80240 -0.00703 -3.11168 3.09969 -0.00496 0.08335 -3.09329 -0.07650 3.10222 0.94984 -1.10311 3.06377 -1.13775 3.09249 0.97618 3.04904 0.99609 -1.12021 -1.59663 1.51881 0.53448 -2.63327 2.57349 -0.59426 -2.00176 2.18087 0.12386 2.01514 -2.16902 -0.12663 1.07106 -1.50982 -3.08981 0.61249 -1.02486 2.67743 2.75449 0.14946 1.01544 3.10002 -1.10366 3.12109 -0.07506 0.00083 3.08787 -3.12088 0.07643 -0.00109 -3.08696 -0.00018 3.13869 -3.13927 -0.00039 0.00094 3.08211 -3.13839 -0.05722 -0.00027 -3.08189 3.13887 0.05725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001918 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.726627e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 270 A 256 A 256 434 270 51 50 863.2332956523 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 -0.0172586264 0.000000 1.500260 0.000000 1.103330 2.300672 0.000000 2.300957 1.103273 2.717186 0.000000 2.211975 2.212334 3.294285 3.294656 0.000000 3.386626 3.399416 4.362671 4.382608 1.664300 0.000000 4.260862 3.963858 5.296534 4.862692 2.287357 1.102926 0.000000 3.852404 4.212027 4.725967 5.253976 2.264034 1.103464 1.785394 0.000000 3.484105 3.460265 4.268247 4.236925 2.603153 1.476989 2.111503 2.125319 0.000000 3.162969 3.490130 3.709300 4.211622 2.983037 2.241583 3.110603 2.599575 1.098728 0.000000 4.097585 3.587043 4.878202 4.090253 3.294588 2.400489 2.525832 3.287591 1.355992 2.086777 0.000000 4.459593 3.953689 4.991162 4.153683 4.300128 3.639986 3.911572 4.451254 2.334253 2.470927 1.396362 0.000000 5.058828 4.814192 5.476761 5.067792 4.973473 4.093566 4.441559 4.696685 2.642362 2.532779 2.077868 1.105882 0.000000 5.266803 4.507834 5.817432 4.523308 5.018971 4.403919 4.451865 5.296484 3.246225 3.544063 2.023307 1.098066 1.791296 0.000000 3.780120 3.311300 4.156801 3.361731 4.142413 3.884139 4.353334 4.704754 2.671234 2.487943 2.071416 1.106051 1.795090 1.791717 0.000000 3.391264 3.380974 4.395536 4.379150 1.600735 2.662360 2.849569 2.894130 3.975668 4.466980 4.635571 5.777040 6.466255 6.400301 5.695119 0.000000 5.297630 5.462943 6.138302 6.392201 3.804477 4.600781 4.615842 4.444308 6.027981 6.500055 6.767956 7.975212 8.610423 8.587818 7.930871 2.244016 0.000000 5.460971 5.246466 6.402595 6.065747 3.795922 4.609045 4.377804 4.736554 6.005933 6.635117 6.488149 7.710956 8.464622 8.168549 7.714619 2.243636 1.359341 0.000000 6.128550 6.433602 6.880792 7.364556 4.773879 5.502374 5.550250 5.192843 6.930797 7.345343 7.752012 8.961310 9.544790 9.611628 8.912568 3.269554 1.085060 2.225612 0.000000 6.415049 6.054555 7.356694 6.777220 4.760196 5.516761 5.141393 5.696528 6.891882 7.588377 7.247057 8.475928 9.274838 8.833743 8.516256 3.269192 2.225349 1.085072 2.777373 0.000000 4.403016 4.006641 5.422522 4.831202 2.628016 3.520318 3.305700 3.897441 4.819710 5.480275 5.196113 6.380278 7.180109 6.816622 6.371728 1.339015 2.191231 1.380694 3.260527 2.171671 0.000000 4.077747 4.436285 4.919872 5.450463 2.646456 3.502254 3.778171 3.313395 4.861560 5.219433 5.727102 6.869436 7.445737 7.580224 6.774035 1.339456 1.381632 2.191844 2.172295 3.261119 2.129875 0.000000 4.542625 3.810847 5.585641 4.483958 2.837142 3.658177 3.286044 4.274762 4.782022 5.526101 4.887907 6.020140 6.911405 6.310433 6.037282 2.050017 3.182299 2.162705 4.232966 2.604612 1.015749 3.093546 0.000000 3.938688 4.628955 4.635951 5.672763 2.878054 3.634108 4.142107 3.224785 4.870635 5.038397 5.909111 6.969664 7.431437 7.788427 6.821866 2.055269 2.157906 3.180070 2.596971 4.230033 3.095034 1.014640 4.011519 0.000000 2.312940 1.276584 3.340241 2.102117 1.536123 2.655348 2.950632 3.575606 3.082561 3.499772 3.156035 3.922158 4.840755 4.395413 3.619510 2.537602 4.699206 4.307724 5.741832 5.076116 2.972149 3.788643 2.675395 4.196816 0.000000 1.276716 2.313789 2.102095 3.340940 1.536888 2.632385 3.573306 2.830597 3.132229 2.947135 4.060457 4.740089 5.242557 5.624688 4.317159 2.558573 4.372086 4.725309 5.157448 5.759127 3.785585 3.048125 4.153751 2.796730 2.480791 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:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.8324,2.245,-.2946;-1.054,1.6778,1.0765;-1.1987,3.2372,-.6088;-1.5943,2.2122,1.8763;.0435,.2176,-.1716;-.7147,-1.0909,-.8666;-.4953,-2.0025,-.2858;-.3032,-1.2252,-1.8816;-2.1783,-.9044,-.9339;-2.6047,-.074,-1.5134;-2.8719,-1.2785,.1695;-4.1291,-.6925,.3302;-4.79,-.897,-.5326;-4.5857,-1.1192,1.2331;-4.0467,.4032,.457;1.6062,-.096,-.0227;3.8006,-.3204,-.435;3.5658,-.7953,.8168;4.721,-.2479,-1.005;4.2417,-1.2183,1.5528;2.2115,-.6435,1.0387;2.5783,.1002,-.9231;1.6851,-.8458,1.8836;2.3857,.5536,-1.8101;-.5121,.5316,1.2257;-.141,1.4724,-1.0396; 1.4114861 0.4222458 0.3916307 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= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -630.443222695592 -630.443222696 1 0.7549 6.241168167126e+02 -3.193275974574e+03 1.075499898140e+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. 0.7549 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. 7833 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= 1.28D+02 3.74D+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= 1.58D+01 7.92D-01. 78 vectors produced by pass 2 Test12= 2.56D-14 1.23D-09 XBig12= 4.37D-01 1.07D-01. 78 vectors produced by pass 3 Test12= 2.56D-14 1.23D-09 XBig12= 8.76D-03 1.47D-02. 78 vectors produced by pass 4 Test12= 2.56D-14 1.23D-09 XBig12= 1.43D-04 1.67D-03. 78 vectors produced by pass 5 Test12= 2.56D-14 1.23D-09 XBig12= 1.80D-06 1.55D-04. 78 vectors produced by pass 6 Test12= 2.56D-14 1.23D-09 XBig12= 1.77D-08 1.68D-05. 54 vectors produced by pass 7 Test12= 2.56D-14 1.23D-09 XBig12= 1.41D-10 1.49D-06. 12 vectors produced by pass 8 Test12= 2.56D-14 1.23D-09 XBig12= 1.17D-12 7.43D-08. 3 vectors produced by pass 9 Test12= 2.56D-14 1.23D-09 XBig12= 1.07D-14 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 615 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.19 Bohr**3. 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-630.233964 -630.220372 -630.219428 -630.277284 139.841 49.375 121.768 0.000 0.000 1.377 0.889 2.981 41.649 0.889 2.981 31.599 138.063 43.413 47.143 1 0.593 1.985 6.207 2 0.594 1.982 5.445 3 0.595 1.980 5.052 4 0.598 1.968 4.134 5 0.601 1.958 3.701 6 0.607 1.939 3.224 7 0.610 1.929 3.040 8 0.641 1.829 2.067 9 0.651 1.799 1.897 10 0.671 1.736 1.626 11 0.684 1.698 1.491 12 0.711 1.620 1.270 13 0.740 1.539 1.089 14 0.766 1.471 0.964 15 0.861 1.236 0.643 16 0.891 1.170 0.574 17 0.933 1.081 0.491 0.471449e-76 -76.326566 -175.748412 0.842789e+20 19.925719 45.880664 0.126362e-90 -90.898385 -209.301265 1 0.834972e+01 0.921672 2.122228 2 0.568418e+01 0.754668 1.737687 3 0.465837e+01 0.668234 1.538666 4 0.291734e+01 0.464987 1.070671 5 0.233316e+01 0.367944 0.847222 6 0.181799e+01 0.259591 0.597731 7 0.164868e+01 0.217135 0.499973 8 0.958676e+00 -0.018328 -0.042202 9 0.866073e+00 -0.062446 -0.143787 10 0.729827e+00 -0.136780 -0.314948 11 0.667342e+00 -0.175652 -0.404453 12 0.570467e+00 -0.243769 -0.561299 13 0.495866e+00 -0.304635 -0.701449 14 0.446072e+00 -0.350595 -0.807275 15 0.322985e+00 -0.490818 -1.130151 16 0.296548e+00 -0.527905 -1.215545 17 0.264958e+00 -0.576823 -1.328185 0.225892e+06 5.353900 12.327810 1 0.886468e+01 0.947663 2.182075 2 0.620613e+01 0.792821 1.825537 3 0.518513e+01 0.714759 1.645794 4 0.345987e+01 0.539060 1.241232 5 0.288613e+01 0.460316 1.059917 6 0.238549e+01 0.377578 0.869406 7 0.222283e+01 0.346906 0.798780 8 0.158123e+01 0.198995 0.458203 9 0.150004e+01 0.176103 0.405492 10 0.138467e+01 0.141347 0.325465 11 0.133387e+01 0.125115 0.288087 12 0.125857e+01 0.099878 0.229979 13 0.120419e+01 0.080695 0.185807 14 0.117006e+01 0.068208 0.157055 15 0.109525e+01 0.039512 0.090980 16 0.108133e+01 0.033957 0.078189 17 0.106586e+01 0.027702 0.063786 0.200000e+01 0.301030 0.693147 0.103844e+09 8.016380 18.458398 0.179642e+07 6.254409 14.401308 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2434 -0.3517 0.6436 6.2863 -54.2394 -84.6146 -79.9319 -7.7430 -1.2751 -1.6818 18.6892 -11.6859 -7.0033 -7.7430 -1.2751 -1.6818 51.2780 4.9738 7.3378 1.2461 -5.8461 1.2210 25.6781 -9.1367 12.1359 -10.8485 -2327.6550 -684.3930 -424.6394 -36.6796 -56.5071 -17.8030 -7.3649 -11.0800 -18.2211 -605.9422 -475.1025 -190.8697 -47.0884 -0.2457 -11.7349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.4432227 0.754854 0. 0.750017 2.715E-9 9.569E-6 0.2092588 0.2228507 -630.220372 -630.2194278 -630.2772837 13.7813364,-8.2504656,-5.5308708,-5.8050716,-1.7153186,-1.581532 C01 [X(C8H12B1N4O1)] 2.4558193 -0.1883702 0.2244247 0.1777243 -0.0169242 0.0528464 -0.1238913 0.525849 -0.1225014 -0.0887378 -0.2636207 0.0846647 0.1945735 -0.0161424 -0.1401056 -0.1671923 0.0281634 0.0173243 -0.1342915 0.2045577 0.4793085 0.0392168 0.1035821 0.0036176 0.1134288 -0.2106262 0.0360955 0.0006036 0.0462219 0.0391681 0.0046356 0.081051 0.1135712 0.0783484 -0.0136258 -0.07979 0.1283574 -0.095255 -0.1166846 0.3830771 -0.168767 -0.0732509 -0.2804734 0.3163023 -0.0790931 -0.1623778 -0.0692081 0.3061392 -0.1208547 0.2413211 0.150022 0.2303851 0.0721326 0.0816505 0.1173694 0.0860933 0.1135246 0.040189 0.0151433 -0.0187043 0.046663 -0.1523344 0.0204449 -0.0203941 0.0525776 0.0163972 -0.0095128 -0.0019254 0.0730273 0.0009303 0.018782 -0.0224738 0.069378 -0.0640899 -0.1381421 0.4514747 -0.0827333 -0.3472126 0.0300385 0.1069288 -0.4039193 -0.961104 -0.4944589 0.1385946 -0.015253 0.0965382 0.0098348 0.138073 0.000083 0.1589216 0.1106581 0.0623849 0.092702 -1.4457362 -0.1193503 0.2411602 -0.0731317 -0.4562786 0.1525469 0.945068 0.3234219 -0.5244416 1.1250173 0.04237 -0.1148957 -0.2887922 0.3184436 0.0704431 -0.084371 0.0277158 0.3395371 -0.1463773 -0.0226451 -0.0299274 0.0235429 0.0425677 -0.0402833 -0.2032324 -0.0438559 -0.0948768 -0.0380431 -0.0205781 0.0493241 -0.0470913 0.0237341 0.0793462 0.1153545 0.0716435 -0.0441431 -0.042588 -0.0777695 0.0049526 0.0957974 -0.1405467 -0.0878178 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0.134822 -0.5012703 0.1228936 0.1010609 0.0931468 -0.606868 160.636389|-10.5320573|111.8498071|-4.6791268|0.6305592|106.0752699 -0.000007063 0.000020877 -0.000020640 0.000006335 -0.000011608 0.000029668 -0.000000405 -0.000004263 -0.000004787 -0.000003193 -0.000003851 -0.000000882 0.000015611 0.000015967 0.000010489 -0.000032920 -0.000011370 -0.000013829 0.000003351 0.000004573 0.000004288 0.000001065 -0.000004336 -0.000000573 0.000024487 0.000013057 0.000008879 -0.000005440 -0.000005867 0.000002005 -0.000008005 -0.000007897 -0.000001911 0.000000837 -0.000002972 0.000004740 -0.000001540 -0.000003229 0.000003539 0.000002381 -0.000000257 0.000003871 -0.000000198 -0.000000206 -0.000000101 -0.000000099 -0.000000202 0.000013271 -0.000004138 -0.000013043 -0.000008136 0.000003593 0.000008512 -0.000000460 -0.000000837 0.000009369 -0.000001142 -0.000000557 0.000000541 -0.000000702 0.000020927 -0.000010187 -0.000004380 -0.000002663 0.000017143 -0.000002211 -0.000008794 0.000005467 0.000002246 0.000002654 -0.000005288 -0.000008739 -0.000004276 -0.000002479 -0.000006821 -0.000001113 -0.000008449 -0.000007681 178.9228 AuxInfo=1/0/N:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.7904,2.2768,-.0294;-1.0126,1.5548,1.2668;-1.1487,3.3021,-.2236;-1.5453,1.9964,2.1261;.0674,.2414,-.1486;-.7051,-.97,-.9887;-.4921,-1.9452,-.5197;-.2982,-.988,-2.0143;-2.1671,-.7642,-1.0273;-2.5879,.1321,-1.5036;-2.8604,-1.259,.0278;-4.1117,-.685,.2615;-4.7773,-.7812,-.6164;-4.5692,-1.2105,1.1102;-4.0189,.3875,.5155;1.6276,-.101,-.0444;3.8184,-.2945,-.4898;3.5835,-.9108,.6988;4.7376,-.1637,-1.0514;4.258,-1.4229,1.3772;2.2314,-.7744,.943;2.5985,.1909,-.9198;1.7061,-1.0697,1.7606;2.407,.7468,-1.7467;-.4806,.3943,1.2783;-.1086,1.5908,-.8628; 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:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.7904,2.2768,-.0294;-1.0126,1.5548,1.2668;-1.1487,3.3021,-.2236;-1.5453,1.9964,2.1261;.0674,.2414,-.1486;-.7051,-.97,-.9887;-.4921,-1.9452,-.5197;-.2982,-.988,-2.0143;-2.1671,-.7642,-1.0273;-2.5879,.1321,-1.5036;-2.8604,-1.259,.0278;-4.1117,-.685,.2615;-4.7773,-.7812,-.6164;-4.5692,-1.2105,1.1102;-4.0189,.3875,.5155;1.6276,-.101,-.0444;3.8184,-.2945,-.4898;3.5835,-.9108,.6988;4.7376,-.1637,-1.0514;4.258,-1.4229,1.3772;2.2314,-.7744,.943;2.5985,.1909,-.9198;1.7061,-1.0697,1.7606;2.407,.7468,-1.7467;-.4806,.3943,1.2783;-.1086,1.5908,-.8628; chk=27_OMe_p.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_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 602 A 602 918 684 51 50 863.2332956523 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 -0.0172586264 0.000000 1.500260 0.000000 1.103330 2.300672 0.000000 2.300957 1.103273 2.717186 0.000000 2.211975 2.212334 3.294285 3.294656 0.000000 3.386626 3.399416 4.362671 4.382608 1.664300 0.000000 4.260862 3.963858 5.296534 4.862692 2.287357 1.102926 0.000000 3.852404 4.212027 4.725967 5.253976 2.264034 1.103464 1.785394 0.000000 3.484105 3.460265 4.268247 4.236925 2.603153 1.476989 2.111503 2.125319 0.000000 3.162969 3.490130 3.709300 4.211622 2.983037 2.241583 3.110603 2.599575 1.098728 0.000000 4.097585 3.587043 4.878202 4.090253 3.294588 2.400489 2.525832 3.287591 1.355992 2.086777 0.000000 4.459593 3.953689 4.991162 4.153683 4.300128 3.639986 3.911572 4.451254 2.334253 2.470927 1.396362 0.000000 5.058828 4.814192 5.476761 5.067792 4.973473 4.093566 4.441559 4.696685 2.642362 2.532779 2.077868 1.105882 0.000000 5.266803 4.507834 5.817432 4.523308 5.018971 4.403919 4.451865 5.296484 3.246225 3.544063 2.023307 1.098066 1.791296 0.000000 3.780120 3.311300 4.156801 3.361731 4.142413 3.884139 4.353334 4.704754 2.671234 2.487943 2.071416 1.106051 1.795090 1.791717 0.000000 3.391264 3.380974 4.395536 4.379150 1.600735 2.662360 2.849569 2.894130 3.975668 4.466980 4.635571 5.777040 6.466255 6.400301 5.695119 0.000000 5.297630 5.462943 6.138302 6.392201 3.804477 4.600781 4.615842 4.444308 6.027981 6.500055 6.767956 7.975212 8.610423 8.587818 7.930871 2.244016 0.000000 5.460971 5.246466 6.402595 6.065747 3.795922 4.609045 4.377804 4.736554 6.005933 6.635117 6.488149 7.710956 8.464622 8.168549 7.714619 2.243636 1.359341 0.000000 6.128550 6.433602 6.880792 7.364556 4.773879 5.502374 5.550250 5.192843 6.930797 7.345343 7.752012 8.961310 9.544790 9.611628 8.912568 3.269554 1.085060 2.225612 0.000000 6.415049 6.054555 7.356694 6.777220 4.760196 5.516761 5.141393 5.696528 6.891882 7.588377 7.247057 8.475928 9.274838 8.833743 8.516256 3.269192 2.225349 1.085072 2.777373 0.000000 4.403016 4.006641 5.422522 4.831202 2.628016 3.520318 3.305700 3.897441 4.819710 5.480275 5.196113 6.380278 7.180109 6.816622 6.371728 1.339015 2.191231 1.380694 3.260527 2.171671 0.000000 4.077747 4.436285 4.919872 5.450463 2.646456 3.502254 3.778171 3.313395 4.861560 5.219433 5.727102 6.869436 7.445737 7.580224 6.774035 1.339456 1.381632 2.191844 2.172295 3.261119 2.129875 0.000000 4.542625 3.810847 5.585641 4.483958 2.837142 3.658177 3.286044 4.274762 4.782022 5.526101 4.887907 6.020140 6.911405 6.310433 6.037282 2.050017 3.182299 2.162705 4.232966 2.604612 1.015749 3.093546 0.000000 3.938688 4.628955 4.635951 5.672763 2.878054 3.634108 4.142107 3.224785 4.870635 5.038397 5.909111 6.969664 7.431437 7.788427 6.821866 2.055269 2.157906 3.180070 2.596971 4.230033 3.095034 1.014640 4.011519 0.000000 2.312940 1.276584 3.340241 2.102117 1.536123 2.655348 2.950632 3.575606 3.082561 3.499772 3.156035 3.922158 4.840755 4.395413 3.619510 2.537602 4.699206 4.307724 5.741832 5.076116 2.972149 3.788643 2.675395 4.196816 0.000000 1.276716 2.313789 2.102095 3.340940 1.536888 2.632385 3.573306 2.830597 3.132229 2.947135 4.060457 4.740089 5.242557 5.624688 4.317159 2.558573 4.372086 4.725309 5.157448 5.759127 3.785585 3.048125 4.153751 2.796730 2.480791 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:12,6,17,18,1,2,9,16,5,22,21,26,25,11/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.2,13.2/rA:26nC3C3HHB4CHHC3HOCHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s12;s12;s12;s5;;s17;s17;s18;s16s18;s16s17;s21;s22;s2s5;s1s5;/rC:-.8324,2.245,-.2946;-1.054,1.6778,1.0765;-1.1987,3.2372,-.6088;-1.5943,2.2122,1.8763;.0435,.2176,-.1716;-.7147,-1.0909,-.8666;-.4953,-2.0025,-.2858;-.3032,-1.2252,-1.8816;-2.1783,-.9044,-.9339;-2.6047,-.074,-1.5134;-2.8719,-1.2785,.1695;-4.1291,-.6925,.3302;-4.79,-.897,-.5326;-4.5857,-1.1192,1.2331;-4.0467,.4032,.457;1.6062,-.096,-.0227;3.8006,-.3204,-.435;3.5658,-.7953,.8168;4.721,-.2479,-1.005;4.2417,-1.2183,1.5528;2.2115,-.6435,1.0387;2.5783,.1002,-.9231;1.6851,-.8458,1.8836;2.3857,.5536,-1.8101;-.5121,.5316,1.2257;-.141,1.4724,-1.0396; 1.4114861 0.4222458 0.3916307 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= 679 679 679 679 679 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -630.804135291848 -630.966011586587 -0.161876294739 -631.133961926599 -0.167950340012 -631.134244927934 -0.000283001335 -631.134292674972 -0.000047747038 -631.134300683842 -0.000008008869 -631.134301541457 -0.000000857615 -631.134301732301 -0.000000190844 -631.134301782134 -0.000000049833 -631.134301796579 -0.000000014445 -631.134301802953 -0.000000006374 -631.134301806857 -0.000000003904 -631.134301808436 -0.000000001579 -631.134301808990 -0.000000000554 -631.134301809163 -0.000000000173 -631.134301809198 -0.000000000035 -631.134301809 16 0.7553 6.279071724677e+02 -3.198195787268e+03 1.075938275965e+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. 0.7553 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 0.00049 0.00253 -0.00008 -0.00027 0.03698 -0.01864 0.00361 0.00736 0.13056 -0.00708 0.03942 -0.00206 0.00210 -0.00030 0.00166 -0.00349 -0.00019 -0.00029 -0.00004 -0.00003 0.00186 0.00188 -0.00016 -0.00015 -0.00372 -0.00126 0.54788 2.83900 -0.35641 -1.22355 53.03929 -20.95317 16.14405 32.89970 146.77539 -31.62501 -23.89676 -2.31576 9.40074 -1.35528 7.44075 -3.92364 -0.21916 -0.32646 -0.19415 -0.13218 0.60203 0.60598 -0.70538 -0.65415 -1.20263 -0.40712 0.19550 1.01303 -0.12718 -0.43659 18.92574 -7.47661 5.76060 11.73943 52.37311 -11.28459 -8.52696 -0.82632 3.35442 -0.48360 2.65505 -1.40005 -0.07820 -0.11649 -0.06928 -0.04717 0.21482 0.21623 -0.25170 -0.23342 -0.42913 -0.14527 0.18275 0.94699 -0.11889 -0.40813 17.69200 -6.98922 5.38508 10.97416 48.95900 -10.54897 -7.97110 -0.77245 3.13575 -0.45207 2.48197 -1.30878 -0.07310 -0.10890 -0.06476 -0.04409 0.20081 0.20213 -0.23529 -0.21820 -0.40115 -0.13580 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 -0.000557 0.010272 -0.001306 -0.001037 -0.004740 0.027647 0.008789 0.013909 -0.388017 -0.036784 -0.223443 0.014846 0.012527 0.004608 0.003072 -0.001834 0.000002 0.000396 0.001039 0.000695 -0.011234 -0.010370 0.000712 0.001033 0.005664 0.031894 0.003920 -0.004200 0.003087 0.000276 0.017653 -0.019736 -0.004272 -0.008083 0.392058 0.037698 0.223749 -0.009173 -0.006501 -0.005047 -0.000624 0.005397 0.001791 0.000510 -0.000505 -0.000478 0.021238 0.017684 -0.001369 -0.001321 -0.012964 -0.011355 -0.003364 -0.006073 -0.001781 0.000761 -0.012913 -0.007910 -0.004517 -0.005826 -0.004041 -0.000914 -0.000306 -0.005673 -0.006026 0.000440 -0.002448 -0.003563 -0.001793 -0.000905 -0.000534 -0.000217 -0.010003 -0.007313 0.000658 0.000288 0.007300 -0.020539 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 0.001143 0.008649 0.000837 0.000468 0.022181 -0.002393 -0.009269 -0.002012 0.300001 -0.021768 0.253051 -0.004419 -0.002289 0.000022 -0.007036 -0.010164 -0.000081 -0.000449 0.000099 -0.000256 0.004107 0.003084 0.000434 0.000845 -0.005993 0.028111 -0.000362 0.006446 0.000139 -0.000189 0.011811 0.007452 0.007183 -0.009793 0.233567 0.039415 0.211380 -0.006864 -0.002714 -0.007328 -0.005963 -0.003688 0.000033 0.000426 -0.000315 0.000627 0.002784 0.001092 0.000840 -0.000392 0.017222 0.012251 0.000811 0.006086 -0.000020 0.003256 0.019161 -0.002581 -0.002953 0.000441 0.657720 -0.020606 0.474436 0.000599 0.000260 0.000726 0.003733 0.001473 0.001118 0.000951 0.000008 -0.000117 0.012133 0.014584 -0.000681 -0.000520 0.001562 0.006646 0.1694 -0.1322 0.9766 0.9599 -0.2024 -0.1939 0.2233 0.9703 0.0926 -0.0035 -7.0E-4 0.0043 -0.475 -0.097 0.572 -0.169 -0.035 0.204 -0.158 -0.032 0.191 1 C 13 0.0602 -0.6888 0.7224 -0.5467 0.5828 0.6012 0.8351 0.4312 0.3415 -0.0113 -0.006 0.0174 -1.521 -0.81 2.331 -0.543 -0.289 0.832 -0.508 -0.27 0.778 2 C 13 -0.3451 0.0625 0.9365 0.9209 -0.17 0.3507 0.1811 0.9835 0.0011 -0.0018 -0.0014 0.0032 -0.978 -0.751 1.729 -0.349 -0.268 0.617 -0.326 -0.25 0.577 3 H 1 -0.2501 0.7142 -0.6537 0.9675 0.1582 -0.1973 0.0375 0.6818 0.7305 -0.0029 -9.0E-4 0.0038 -1.53 -0.492 2.022 -0.546 -0.176 0.722 -0.51 -0.164 0.675 4 H 1 -0.206 -0.3275 0.9221 0.8508 -0.5254 0.0034 0.4834 0.7853 0.3868 -0.0224 -0.0184 0.0407 -3.828 -3.149 6.976 -1.366 -1.123 2.489 -1.277 -1.05 2.327 5 B 11 0.0189 0.981 0.1931 -0.2073 -0.1851 0.9606 0.9781 -0.0582 0.1999 -0.0203 -0.009 0.0293 -2.723 -1.211 3.933 -0.972 -0.432 1.404 -0.908 -0.404 1.312 6 C 13 0.5268 0.7952 -0.3003 -0.1482 0.4338 0.8887 0.837 -0.4237 0.3464 -0.0093 -0.0072 0.0165 -4.961 -3.818 8.779 -1.77 -1.362 3.133 -1.655 -1.274 2.928 7 H 1 0.3866 0.2059 0.899 -0.0086 0.9755 -0.2197 0.9222 -0.0772 -0.3789 -0.0099 -0.0082 0.0181 -5.302 -4.356 9.658 -1.892 -1.554 3.446 -1.768 -1.453 3.222 8 H 1 0.6876 0.2664 -0.6755 0.6754 -0.5763 0.4602 0.2666 0.7726 0.5762 -0.5012 -0.4848 0.9861 -67.259 -65.059 132.319 -24.0 -23.215 47.215 -22.435 -21.701 44.137 9 C 13 0.8522 0.0786 -0.5173 0.3659 0.6172 0.6966 -0.374 0.7829 -0.4972 -0.0627 0.0015 0.0612 -33.463 0.818 32.644 -11.94 0.292 11.648 -11.162 0.273 10.889 10 H 1 -0.1989 -0.5541 0.8083 0.9223 -0.3848 -0.0368 0.3314 0.7382 0.5876 -0.3775 -0.3374 0.715 27.318 24.417 -51.736 9.748 8.713 -18.461 9.112 8.145 -17.257 11 O 17 0.2305 0.9457 0.2291 0.2299 -0.2817 0.9315 0.9455 -0.162 -0.2824 -0.0101 -0.0075 0.0177 -1.356 -1.013 2.369 -0.484 -0.361 0.845 -0.452 -0.338 0.79 12 C 13 0.1385 0.9771 0.1614 0.1185 -0.1782 0.9768 0.9832 -0.1162 -0.1405 -0.0068 -0.0064 0.0132 -3.619 -3.416 7.035 -1.291 -1.219 2.51 -1.207 -1.14 2.347 13 H 1 -0.418 0.6958 -0.5841 0.4359 0.7177 0.543 0.797 -0.0276 -0.6033 -0.0057 -0.0045 0.0102 -3.025 -2.393 5.418 -1.079 -0.854 1.933 -1.009 -0.798 1.807 14 H 1 0.6808 0.4345 0.5896 0.1251 0.7242 -0.6781 0.7217 -0.5355 -0.4387 -0.0066 -0.0053 0.0119 -3.512 -2.847 6.359 -1.253 -1.016 2.269 -1.171 -0.949 2.121 15 H 1 0.7939 0.4963 0.3512 -0.1798 -0.3602 0.9154 -0.5808 0.7899 0.1967 -0.0098 -0.0034 0.0132 -1.318 -0.459 1.776 -0.47 -0.164 0.634 -0.44 -0.153 0.593 16 C 13 -0.0255 -0.2757 0.9609 0.9991 0.0242 0.0335 -0.0325 0.9609 0.2748 -0.0021 0.0 0.0021 -0.284 0.0 0.284 -0.101 0.0 0.101 -0.095 0.0 0.095 17 C 13 -0.288 -0.451 0.8448 0.8858 0.2098 0.414 -0.364 0.8675 0.3391 -0.0016 5.0E-4 0.0011 -0.209 0.066 0.144 -0.075 0.023 0.051 -0.07 0.022 0.048 18 C 13 0.1972 -0.2789 0.9399 -0.0033 0.9585 0.2851 0.9803 0.0593 -0.1881 -6.0E-4 -5.0E-4 0.0011 -0.322 -0.268 0.59 -0.115 -0.096 0.21 -0.107 -0.09 0.197 19 H 1 -0.4569 -0.5961 0.6602 -0.1471 0.7826 0.6048 0.8772 -0.1792 0.4453 -5.0E-4 -5.0E-4 0.0011 -0.291 -0.278 0.568 -0.104 -0.099 0.203 -0.097 -0.093 0.19 20 H 1 -0.4051 -0.2503 0.8793 0.9053 -0.2441 0.3476 0.1276 0.9369 0.3255 -0.0147 -0.0113 0.026 -0.568 -0.435 1.003 -0.203 -0.155 0.358 -0.19 -0.145 0.335 21 N 14 0.0868 -0.423 0.902 0.9919 -0.0474 -0.1177 0.0925 0.9049 0.4154 -0.014 -0.0106 0.0247 -0.542 -0.411 0.952 -0.193 -0.147 0.34 -0.181 -0.137 0.318 22 N 14 -0.2747 0.8967 0.3472 0.6637 0.4381 -0.6063 0.6958 -0.0639 0.7154 -0.0018 2.0E-4 0.0015 -0.942 0.123 0.819 -0.336 0.044 0.292 -0.314 0.041 0.273 23 H 1 -0.2664 0.9434 0.1974 0.4443 -0.0615 0.8938 0.8553 0.3258 -0.4028 -0.0017 1.0E-4 0.0015 -0.89 0.069 0.821 -0.318 0.025 0.293 -0.297 0.023 0.274 24 H 1 0.4909 0.7793 -0.3896 -0.5227 0.6212 0.5839 0.697 -0.083 0.7122 -0.0175 -0.0065 0.024 -0.676 -0.249 0.925 -0.241 -0.089 0.33 -0.225 -0.083 0.308 25 N 14 PT4155.800S 2024-09-28T02:36:29.000 -19.25238 -14.52709 -14.52576 -14.37513 -14.37511 -10.37216 -10.36185 -10.36109 -10.31207 -10.29566 -10.29262 -10.29184 -10.24077 -6.79433 -1.18023 -1.14455 -1.04296 -1.00812 -0.91096 -0.90225 -0.83478 -0.78401 -0.76001 -0.75202 -0.72023 -0.68306 -0.65721 -0.61269 -0.60058 -0.58249 -0.57468 -0.56820 -0.56672 -0.55969 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 NSF 2024-09-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-631.1343018 S2=0.755337 S2-1=0. 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