Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 57 58 284 (5D, 7F) def2SVP 78 78 C1[X(C9H12BN4O2)] C1[X(C9H12BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 206.93289999999996 0 2 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:-.0832,2.5789,-.4338;.4125,1.7832,-1.3969;-.0382,3.6674,-.3933;.9517,2.1077,-2.2884;-.522,.3437,.2022;.4079,-.4875,1.3247;.4796,-1.5362,.9858;-.1233,-.4666,2.292;1.7419,.1044,1.4494;1.9263,.9273,2.1434;2.8718,-.2131,.6113;2.6023,-1.1864,-.3079;3.9734,.2941,.6884;3.6812,-1.5495,-1.1419;4.0347,-.6916,-1.7341;4.5308,-1.9278,-.5533;3.3085,-2.3369,-1.8089;-2.0142,-.363,.1151;-3.8598,-1.6093,-.1671;-4.2471,-.3093,-.0582;-4.4401,-2.5149,-.3135;-5.2351,.1386,-.0921;-3.0925,.4186,.1158;-2.4805,-1.6103,-.0517;-2.8977,1.4235,.23;-1.8808,-2.4242,-.0992;.0799,.4374,-1.1954;-.8232,1.8312,.5226; /usr/local/CompChem/Gaussian/g16/g16 Output=27_COOMe_p.log chk=27_COOMe_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 27 28 12 12 1 1 11 12 1 1 12 1 12 16 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 12.0000000 15.9949146 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 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 -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 R28 R29 1 1 1 2 2 5 5 5 5 6 6 6 9 9 11 11 12 14 14 14 18 18 19 19 19 20 20 23 24 2 3 28 4 27 6 18 27 28 7 8 9 10 11 12 13 14 15 16 17 23 24 20 21 24 22 23 25 26 1.344 1.0902 1.4217 1.0913 1.4009 1.678 1.6534 1.5245 1.5511 1.1044 1.1038 1.4647 1.0921 1.4423 1.3656 1.2152 1.4112 1.1007 1.1005 1.0972 1.3318 1.342 1.3608 1.0855 1.3841 1.0853 1.3759 1.0299 1.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 6 6 6 18 18 27 5 5 5 7 7 8 6 6 10 9 9 12 11 12 12 12 15 15 16 5 5 23 20 20 21 19 19 22 18 18 20 18 18 19 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 12 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 27 28 3 28 28 4 27 27 18 27 28 27 28 28 7 8 9 8 9 9 10 11 11 12 13 13 14 15 16 17 16 17 17 23 24 24 21 24 24 22 23 23 20 25 25 19 26 26 5 5 127.0527 111.2637 121.435 126.2727 112.2156 121.3655 108.8843 115.1459 116.3922 109.5272 104.2094 101.9515 107.5266 108.0673 111.1911 108.5523 110.5347 110.8501 120.8246 125.0998 113.76 113.1695 125.5514 121.2733 115.4845 111.2811 111.2532 106.5083 107.9214 109.9631 109.9205 118.6792 135.836 105.3202 130.9641 106.1237 122.9122 130.6048 106.0593 123.3358 111.6475 114.8019 133.5438 110.8471 123.1893 125.9557 106.5372 105.3247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 28 28 2 3 1 4 18 18 18 27 27 27 28 28 28 6 6 27 27 28 28 6 18 28 6 18 27 5 5 7 7 8 8 6 6 10 10 9 13 11 11 11 5 5 24 24 5 5 23 23 21 21 24 24 20 20 21 21 19 19 22 22 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 9 9 11 11 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 28 28 27 27 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 27 27 27 28 28 28 9 9 9 9 9 9 11 11 11 11 12 12 14 14 14 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 23 4 27 4 27 5 5 5 5 7 8 9 7 8 9 7 8 9 23 24 23 24 23 24 2 2 2 1 1 1 10 11 10 11 10 11 12 13 12 13 14 14 15 16 17 20 25 20 25 19 26 19 26 22 23 22 23 18 26 18 26 18 25 18 25 0.8001 -174.8233 175.0844 -0.539 10.68 -174.6651 -10.0945 174.0374 59.2827 -57.7171 -179.5883 -64.1411 178.8591 56.9879 176.6287 59.6289 -62.2422 134.6894 -50.7664 -98.5965 75.9477 9.8524 -175.6035 -111.6082 125.3095 15.3542 110.6437 -129.4638 -15.5074 87.1479 -85.9884 -153.5033 33.3604 -33.0903 153.7734 -2.5964 178.2739 -176.1582 4.712 -179.1125 0.0591 -60.5977 59.7883 179.5616 175.6289 -3.5482 -0.4328 -179.6099 -174.5539 4.4764 0.4845 179.5148 -0.0409 -179.9661 -179.991 0.0838 -0.3594 -179.3568 179.6856 0.6881 0.2194 179.1888 -179.7126 -0.7432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 300 A 284 A 484 300 1055.4998882509 28 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 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00230 0.00429 0.00944 0.01163 0.01413 0.01491 0.01537 0.01595 0.01987 0.02098 0.02234 0.02351 0.02427 0.02699 0.03157 0.03688 0.04452 0.04545 0.05184 0.05681 0.06722 0.07922 0.08570 0.08969 0.10158 0.10310 0.10610 0.12626 0.14261 0.14694 0.15865 0.15896 0.15996 0.16001 0.16003 0.16014 0.16032 0.16083 0.18138 0.18796 0.20359 0.21154 0.21482 0.21913 0.22105 0.22879 0.23803 0.24971 0.25005 0.25216 0.26894 0.29035 0.33036 0.33216 0.33599 0.33616 0.33997 0.34031 0.34571 0.34727 0.35339 0.35367 0.35491 0.36102 0.39257 0.42759 0.43037 0.43814 0.45565 0.46864 0.50049 0.51682 0.54731 0.55221 0.57491 0.72884 0.97396 -2.25378025e-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 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.84056 2.08344 2.41027 2.08319 2.41001 3.14374 3.03597 2.90827 2.90674 2.07881 2.08442 2.77562 2.06362 2.73627 2.55536 2.29739 2.66323 2.08003 2.08024 2.07270 2.52879 2.52799 2.56957 2.05052 2.60832 2.05053 2.60986 1.91823 1.92002 2.15497 1.96466 2.16327 2.15509 1.96449 2.16329 1.90575 1.96541 1.94809 1.87126 1.89398 1.87654 1.90209 1.86940 1.91637 1.91008 1.93318 1.93141 2.09978 2.17496 1.99713 1.97466 2.17755 2.13096 2.02171 1.93845 1.94396 1.85869 1.88668 1.91662 1.91964 2.23531 2.20730 1.84057 2.28287 1.85335 2.14696 2.28349 1.85319 2.14650 1.93839 2.11259 2.23053 1.93927 2.10371 2.23847 1.80705 1.80718 -0.00310 -3.11848 3.11397 -0.00141 0.05750 -3.10875 -0.05550 3.11245 0.96151 -1.10326 3.08183 -1.11499 3.10343 1.00532 3.05550 0.99073 -1.10737 1.55793 -1.58217 -2.59112 0.55197 -0.56907 2.57402 -2.06516 2.12151 0.08792 2.07492 -2.10736 -0.08873 1.34909 -1.62221 -2.83252 0.47936 -0.71092 2.60096 -0.18024 2.96749 3.12274 -0.01272 3.07550 -0.07205 -1.05405 1.04996 -3.14026 -3.14111 0.05791 -0.00077 -3.08493 3.14097 -0.05893 0.00060 3.08388 -0.00012 -3.13880 3.13842 -0.00025 -0.00021 -3.07784 3.13863 0.06100 0.00065 3.07996 -3.13831 -0.05900 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00001 0.00000 -0.00001 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 0.00007 -0.00007 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00005 0.00000 -0.00006 0.00003 0.00002 0.00006 -0.00001 -0.00007 -0.00007 -0.00007 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00021 -0.00023 -0.00024 -0.00026 -0.00021 -0.00024 -0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00008 0.00008 0.00008 0.00009 0.00008 0.00009 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00003 0.00002 0.00005 -0.00006 -0.00000 -0.00009 -0.00002 0.00004 -0.00001 -0.00005 -0.00010 0.00012 0.00005 0.00004 -0.00003 0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 -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 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00004 0.00003 0.00000 0.00007 -0.00004 0.00000 -0.00006 0.00001 0.00012 0.00013 0.00013 0.00011 0.00013 0.00013 0.00013 0.00014 0.00014 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00004 0.00008 0.00004 0.00004 -0.00002 0.00001 0.00000 0.00008 0.00009 0.00007 0.00008 0.00009 0.00010 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00005 -0.00006 -0.00003 -0.00004 0.00014 -0.00004 0.00012 -0.00006 -0.00003 0.00005 0.00006 0.00013 -0.00016 0.00003 -0.00009 0.00011 -0.00007 -0.00006 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 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 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00005 -0.00004 0.00006 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00007 -0.00008 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00004 0.00006 0.00006 0.00009 0.00010 0.00010 0.00010 0.00011 0.00011 -0.00025 -0.00029 -0.00027 -0.00032 -0.00023 -0.00028 0.00005 0.00006 -0.00000 -0.00001 0.00001 0.00001 0.00016 0.00017 0.00015 0.00016 0.00018 0.00020 -0.00005 -0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00006 0.00006 0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00007 -0.00004 0.00004 -0.00008 0.00001 0.00004 0.00001 0.00004 -0.00005 0.00008 -0.00005 0.00008 -0.00002 -0.00003 0.00001 -0.00001 2.84058 2.08344 2.41028 2.08319 2.41000 3.14380 3.03595 2.90826 2.90670 2.07881 2.08441 2.77560 2.06362 2.73627 2.55535 2.29740 2.66322 2.08003 2.08024 2.07270 2.52879 2.52799 2.56957 2.05052 2.60832 2.05053 2.60987 1.91823 1.92002 2.15499 1.96466 2.16326 2.15511 1.96448 2.16328 1.90576 1.96541 1.94804 1.87122 1.89404 1.87656 1.90207 1.86938 1.91637 1.91009 1.93320 1.93142 2.09980 2.17495 1.99712 1.97465 2.17755 2.13097 2.02171 1.93845 1.94396 1.85869 1.88668 1.91662 1.91963 2.23538 2.20723 1.84057 2.28287 1.85336 2.14696 2.28350 1.85319 2.14649 1.93839 2.11263 2.23049 1.93927 2.10370 2.23847 1.80705 1.80718 -0.00313 -3.11851 3.11397 -0.00140 0.05749 -3.10872 -0.05550 3.11245 0.96155 -1.10320 3.08189 -1.11490 3.10353 1.00543 3.05560 0.99084 -1.10726 1.55768 -1.58247 -2.59139 0.55165 -0.56930 2.57374 -2.06511 2.12158 0.08792 2.07491 -2.10735 -0.08872 1.34925 -1.62204 -2.83237 0.47952 -0.71075 2.60115 -0.18029 2.96744 3.12270 -0.01275 3.07544 -0.07210 -1.05400 1.05002 -3.14021 -3.14116 0.05788 -0.00078 -3.08492 3.14105 -0.05897 0.00064 3.08380 -0.00011 -3.13876 3.13843 -0.00022 -0.00026 -3.07776 3.13858 0.06108 0.00063 3.07993 -3.13830 -0.05901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000976 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.532703e-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 R28 R29 1 1 1 2 2 5 5 5 5 6 6 6 9 9 11 11 12 14 14 14 18 18 19 19 19 20 20 23 24 2 3 28 4 27 6 18 27 28 7 8 9 10 11 12 13 14 15 16 17 23 24 20 21 24 22 23 25 26 1.5032 1.1025 1.2755 1.1024 1.2753 1.6636 1.6066 1.539 1.5382 1.1001 1.103 1.4688 1.092 1.448 1.3522 1.2157 1.4093 1.1007 1.1008 1.0968 1.3382 1.3378 1.3598 1.0851 1.3803 1.0851 1.3811 1.0151 1.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 6 6 6 18 18 27 5 5 5 7 7 8 6 6 10 9 9 12 11 12 12 12 15 15 16 5 5 23 20 20 21 19 19 22 18 18 20 18 18 19 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 12 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 27 28 3 28 28 4 27 27 18 27 28 27 28 28 7 8 9 8 9 9 10 11 11 12 13 13 14 15 16 17 16 17 17 23 24 24 21 24 24 22 23 23 20 25 25 19 26 26 5 5 123.4707 112.5668 123.9465 123.4778 112.5568 123.9472 109.1912 112.6099 111.6174 107.2154 108.517 107.5176 108.9815 107.109 109.8001 109.4398 110.7628 110.6618 120.3086 124.6161 114.4269 113.1396 124.7643 122.0952 115.8357 111.0651 111.3809 106.495 108.0988 109.8144 109.987 128.0739 126.4692 105.4568 130.7988 106.1891 123.0119 130.8341 106.1803 122.9854 111.0617 121.0426 127.8 111.1121 120.5334 128.2548 103.5365 103.544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 28 28 2 3 1 4 18 18 18 27 27 27 28 28 28 6 6 27 27 28 28 6 18 28 6 18 27 5 5 7 7 8 8 6 6 10 10 9 13 11 11 11 5 5 24 24 5 5 23 23 21 21 24 24 20 20 21 21 19 19 22 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 9 9 11 11 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 28 28 27 27 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 27 27 27 28 28 28 9 9 9 9 9 9 11 11 11 11 12 12 14 14 14 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 4 27 4 27 5 5 5 5 7 8 9 7 8 9 7 8 9 23 24 23 24 23 24 2 2 2 1 1 1 10 11 10 11 10 11 12 13 12 13 14 14 15 16 17 20 25 20 25 19 26 19 26 22 23 22 23 18 26 18 26 18 25 18 -0.1777 -178.6758 178.4171 -0.081 3.2947 -178.1183 -3.1799 178.3302 55.0906 -63.2119 176.5757 -63.8843 177.8132 57.6008 175.0672 56.7647 -63.4477 89.2626 -90.6519 -148.4601 31.6254 -32.605 147.4805 -118.3251 121.5537 5.0376 118.8844 -120.7431 -5.0839 77.2972 -92.946 -162.2915 27.4653 -40.733 149.0238 -10.3272 170.0244 178.9196 -0.7288 176.2131 -4.1279 -60.3928 60.1583 -179.9239 -179.9725 3.3182 -0.0439 -176.7532 179.9645 -3.3766 0.0344 176.6933 -0.0069 -179.8398 179.8184 -0.0145 -0.0123 -176.3471 179.83 3.4951 0.0371 176.4686 -179.8122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0183886117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93289999999996 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206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:-.1802,2.6263,-.501;.3092,1.6773,-1.5591;-.098,3.7227,-.5826;.7847,2.0059,-2.4978;-.5396,.5358,.141;.3707,-.2491,1.2912;.4009,-1.3225,1.0522;-.135,-.1029,2.2605;1.7262,.3155,1.3233;1.9132,1.272,1.816;2.8498,-.1993,.569;2.5978,-1.3947,-.0105;3.9235,.3598,.4561;3.6242,-1.9098,-.8275;3.8433,-1.2287,-1.664;4.5535,-2.0608,-.2571;3.2618,-2.8698,-1.2148;-1.9892,-.1515,.0554;-3.6683,-1.5035,-.5593;-4.1437,-.6664,.4011;-4.158,-2.2973,-1.1137;-5.1291,-.5868,.8484;-3.0882,.15,.757;-2.3445,-1.161,-.7472;-3.0949,.926,1.4114;-1.6866,-1.5393,-1.4228;.0854,.4571,-1.2631;-.724,2.0241,.483; 0.000000 1.503161 0.000000 1.102511 2.302826 0.000000 2.302786 1.102376 2.719294 0.000000 2.216238 2.216695 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7.272644 4.777427 5.527856 5.582444 5.212392 6.930696 7.347451 7.993224 7.816377 9.110371 9.009965 9.339624 9.856355 8.937383 3.267574 2.226183 1.085093 2.778271 0.000000 4.021364 4.386197 4.847724 5.388567 2.650156 3.522495 3.798536 3.323493 4.850367 5.233922 5.951233 5.941846 7.021222 7.197854 7.470441 8.019408 7.302704 1.338178 2.191560 1.381080 3.260866 2.171765 0.000000 4.369057 3.969489 5.378182 4.783817 2.631646 3.515448 3.286505 3.879135 4.799753 5.533289 5.444103 5.002336 6.561085 6.015984 6.255676 6.973650 5.879547 1.337756 1.380263 2.191030 2.171287 3.260387 2.129439 0.000000 3.878715 4.579950 4.558478 5.612390 2.880227 3.661379 4.171999 3.246685 4.860423 5.036365 6.108704 6.309916 7.105727 7.628960 7.889250 8.378741 7.855784 2.054768 3.180280 2.157839 4.230301 2.596727 1.015086 3.094878 0.000000 4.524580 3.787945 5.560508 4.453224 2.840318 3.641808 3.245103 4.247086 4.757029 5.599314 5.132527 4.513519 6.213719 5.356918 5.543888 6.369470 5.128414 2.050114 2.161954 3.182142 2.603450 4.232811 3.093508 1.016030 4.011710 0.000000 2.314448 1.275322 3.340787 2.100440 1.538989 2.665455 2.937279 3.574670 3.066298 3.672317 3.380833 3.363145 4.206691 4.279632 4.138219 5.226485 4.600088 2.532406 4.292956 4.681605 5.061210 5.721832 3.774489 2.964582 4.181790 2.674220 0.000000 1.275460 2.314692 2.100675 3.340890 1.538179 2.649338 3.576198 2.833836 3.103043 3.049163 4.209918 4.792354 4.936595 6.008317 6.004278 6.714633 6.536057 2.552778 4.711538 4.351995 5.745970 5.133686 3.029276 3.779444 2.772904 4.154141 2.481846 0.000000 C9H12BN4O2(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 0 0 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:.2455,2.5885,.6329;-.2602,1.5929,1.6392;.1872,3.6802,.7754;-.7251,1.879,2.597;.5576,.5295,-.1255;-.3736,-.171,-1.3128;-.4261,-1.255,-1.1335;.1315,.0179,-2.275;-1.7168,.4234,-1.3072;-1.885,1.4094,-1.7452;-2.8485,-.1084,-.577;-2.6201,-1.3392,-.0656;-3.9094,.4662,-.4281;-3.6544,-1.8768,.7266;-3.8557,-1.2386,1.6005;-4.5888,-1.9761,.1532;-3.3113,-2.8643,1.0584;1.9924,-.1921,-.085;3.6442,-1.6115,.4458;4.134,-.7329,-.4691;4.1188,-2.445,.9531;5.1192,-.6496,-.9162;3.0949,.1243,-.7742;2.3287,-1.2519,.6588;3.116,.935,-1.3847;1.6654,-1.653,1.3156;-.0638,.3865,1.2752;.7727,2.0302,-.3856; 0.9761141 0.3251233 0.2891393 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= 299 299 299 299 299 MxSgAt= 28 MxSgA2= 28. 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= 300 300 300 300 300 MxSgAt= 28 MxSgA2= 28. 1 0.7587 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 C C H H B C H H C H C O 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 13 17 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.00266 0.00023 -0.00020 -0.00002 0.06144 -0.03517 0.00667 0.00636 0.14947 -0.01151 -0.05210 -0.00142 0.06459 -0.00177 0.00092 0.00097 0.00001 -0.00380 0.00006 0.00035 -0.00004 0.00001 0.00622 0.00039 -0.00007 -0.00003 0.00078 -0.00384 2.98577 0.25627 -0.87609 -0.10328 88.13062 -39.54231 29.82899 28.41425 168.03685 -51.43183 -58.56919 0.86159 -39.15492 -1.98443 4.10617 4.35380 0.06300 -4.27213 0.06228 0.39809 -0.16139 0.03433 2.00975 0.12510 -0.29989 -0.13798 0.25340 -1.23947 1.06540 0.09144 -0.31261 -0.03685 31.44720 -14.10968 10.64373 10.13891 59.95973 -18.35216 -20.89894 0.30744 -13.97145 -0.70809 1.46518 1.55355 0.02248 -1.52440 0.02222 0.14205 -0.05759 0.01225 0.71713 0.04464 -0.10701 -0.04923 0.09042 -0.44227 0.99595 0.08548 -0.29223 -0.03445 29.39721 -13.18990 9.94988 9.47797 56.05106 -17.15581 -19.53658 0.28740 -13.06067 -0.66193 1.36967 1.45227 0.02101 -1.42503 0.02077 0.13279 -0.05383 0.01145 0.67038 0.04173 -0.10003 -0.04602 0.08452 -0.41344 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 0.006960 -0.002440 -0.000872 -0.001365 0.007276 0.005111 0.000536 0.009730 -0.332973 -0.050170 0.030520 -0.032363 -0.277271 -0.001978 -0.001066 -0.000017 -0.001198 0.004712 0.000105 0.001696 0.000552 0.000898 0.000723 -0.000622 0.001940 0.000904 0.030416 0.011917 -0.002912 0.000652 0.002622 -0.000455 -0.011051 -0.002506 0.004187 -0.005791 0.197630 0.030201 -0.019273 0.024593 0.202205 0.000450 -0.002047 0.000500 -0.000024 -0.000058 -0.001314 -0.000255 -0.000145 -0.000414 -0.005885 -0.003108 -0.000501 0.000205 -0.027791 -0.005138 -0.004049 0.001788 -0.001750 0.001820 0.003775 -0.002605 -0.004723 -0.003939 0.135343 0.019969 -0.011247 0.007770 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0.009570526 0.006085126 -0.004983399 0.001727868 0.001191735 0.000669232 -0.000898238 0.000858106 -0.000499636 0.000262785 0.000101604 0.000339544 0.000145368 0.000060603 0.000241142 0.001465216 0.005671586 0.000769100 0.001530314 0.000019298 0.000524356 -0.006147555 -0.002764869 0.002106443 0.000702961 -0.000107736 -0.000925659 0.045399250 0.064406943 -0.031090430 0.053474519 0.064885350 -0.036633355 0.156714375 0.029689560 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7583 0.7582 0.7581 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 open 1 1 1 -743.691192623170 -743.691193719387 -0.000001096217 -743.691193788724 -0.000000069337 -743.691193793097 -0.000000004373 -743.691193794885 -0.000000001788 -743.691193794964 -0.000000000079 -743.691193794976 -0.000000000013 -743.691193795 7 0.7582 7.364760311825e+02 -3.854695780328e+03 1.313487972942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 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. 0.7582 (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 27 28 C C H H B C H H C H C O 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 13 17 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.00260 0.00201 -0.00012 -0.00007 0.05572 -0.03111 0.00442 0.00982 0.15078 -0.01129 -0.05124 -0.00148 0.06341 -0.00193 0.00098 0.00095 0.00002 -0.00082 -0.00007 0.00016 -0.00002 -0.00003 0.00246 0.00240 -0.00007 -0.00008 -0.00309 -0.00421 2.91975 2.25526 -0.54659 -0.31540 79.92958 -34.97347 19.75837 43.88053 169.50367 -50.48388 -57.60074 0.89860 -38.43660 -2.16943 4.37370 4.23309 0.07179 -0.91956 -0.07455 0.17580 -0.07094 -0.11441 0.79599 0.77613 -0.30609 -0.34770 -0.99773 -1.35982 1.04184 0.80473 -0.19504 -0.11254 28.52086 -12.47941 7.05028 15.65767 60.48313 -18.01391 -20.55338 0.32064 -13.71514 -0.77411 1.56065 1.51047 0.02562 -0.32812 -0.02660 0.06273 -0.02531 -0.04082 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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)|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)|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) 0 2-A -743.6911938 0.758189 0. 0.750044 9.525E-9 3.865E-6 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0.000003768 0.000000080 0.000001060 -0.000001390 -0.000002730 0.000000676 -0.000000557 -0.000001962 0.000000270 0.000002211 -0.000002364 -0.000009058 0.000010914 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:-.1802,2.6263,-.501;.3092,1.6773,-1.5591;-.098,3.7227,-.5826;.7847,2.0059,-2.4978;-.5396,.5358,.141;.3707,-.2491,1.2912;.4009,-1.3225,1.0522;-.135,-.1029,2.2605;1.7262,.3155,1.3233;1.9132,1.272,1.816;2.8498,-.1993,.569;2.5978,-1.3947,-.0105;3.9235,.3598,.4561;3.6242,-1.9098,-.8275;3.8433,-1.2287,-1.664;4.5535,-2.0608,-.2571;3.2618,-2.8698,-1.2148;-1.9892,-.1515,.0554;-3.6683,-1.5035,-.5593;-4.1437,-.6664,.4011;-4.158,-2.2973,-1.1137;-5.1291,-.5868,.8484;-3.0882,.15,.757;-2.3445,-1.161,-.7472;-3.0949,.926,1.4114;-1.6866,-1.5393,-1.4228;.0854,.4571,-1.2631;-.724,2.0241,.483; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] 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 0 0 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:-.1802,2.6263,-.501;.3092,1.6773,-1.5591;-.098,3.7227,-.5826;.7847,2.0059,-2.4978;-.5396,.5358,.141;.3707,-.2491,1.2912;.4009,-1.3225,1.0522;-.135,-.1029,2.2605;1.7262,.3155,1.3233;1.9132,1.272,1.816;2.8498,-.1993,.569;2.5978,-1.3947,-.0105;3.9235,.3598,.4561;3.6242,-1.9098,-.8275;3.8433,-1.2287,-1.664;4.5535,-2.0608,-.2571;3.2618,-2.8698,-1.2148;-1.9892,-.1515,.0554;-3.6683,-1.5035,-.5593;-4.1437,-.6664,.4011;-4.158,-2.2973,-1.1137;-5.1291,-.5868,.8484;-3.0882,.15,.757;-2.3445,-1.161,-.7472;-3.0949,.926,1.4114;-1.6866,-1.5393,-1.4228;.0854,.4571,-1.2631;-.724,2.0241,.483; 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 27 28 12 12 1 1 11 12 1 1 12 1 12 16 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 12.0000000 15.9949146 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 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 3.6000000 5.6000000 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_COOMe_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 R28 R29 1 1 1 2 2 5 5 5 5 6 6 6 9 9 11 11 12 14 14 14 18 18 19 19 19 20 20 23 24 2 3 28 4 27 6 18 27 28 7 8 9 10 11 12 13 14 15 16 17 23 24 20 21 24 22 23 25 26 1.5032 1.1025 1.2755 1.1024 1.2753 1.6636 1.6066 1.539 1.5382 1.1001 1.103 1.4688 1.092 1.448 1.3522 1.2157 1.4093 1.1007 1.1008 1.0968 1.3382 1.3378 1.3598 1.0851 1.3803 1.0851 1.3811 1.0151 1.016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 6 6 6 18 18 27 5 5 5 7 7 8 6 6 10 9 9 12 11 12 12 12 15 15 16 5 5 23 20 20 21 19 19 22 18 18 20 18 18 19 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 12 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 27 28 3 28 28 4 27 27 18 27 28 27 28 28 7 8 9 8 9 9 10 11 11 12 13 13 14 15 16 17 16 17 17 23 24 24 21 24 24 22 23 23 20 25 25 19 26 26 5 5 123.4707 112.5668 123.9465 123.4778 112.5568 123.9472 109.1912 112.6099 111.6174 107.2154 108.517 107.5176 108.9815 107.109 109.8001 109.4398 110.7628 110.6618 120.3086 124.6161 114.4269 113.1396 124.7643 122.0952 115.8357 111.0651 111.3809 106.495 108.0988 109.8144 109.987 128.0739 126.4692 105.4568 130.7988 106.1891 123.0119 130.8341 106.1803 122.9854 111.0617 121.0426 127.8 111.1121 120.5334 128.2548 103.5365 103.544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 28 28 2 3 1 4 18 18 18 27 27 27 28 28 28 6 6 27 27 28 28 6 18 28 6 18 27 5 5 7 7 8 8 6 6 10 10 9 13 11 11 11 5 5 24 24 5 5 23 23 21 21 24 24 20 20 21 21 19 19 22 22 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 9 9 11 11 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 28 28 27 27 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 27 27 27 28 28 28 9 9 9 9 9 9 11 11 11 11 12 12 14 14 14 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 23 4 27 4 27 5 5 5 5 7 8 9 7 8 9 7 8 9 23 24 23 24 23 24 2 2 2 1 1 1 10 11 10 11 10 11 12 13 12 13 14 14 15 16 17 20 25 20 25 19 26 19 26 22 23 22 23 18 26 18 26 18 25 18 25 -0.1777 -178.6758 178.4171 -0.081 3.2947 -178.1183 -3.1799 178.3302 55.0906 -63.2119 176.5757 -63.8843 177.8132 57.6008 175.0672 56.7647 -63.4477 89.2626 -90.6519 -148.4601 31.6254 -32.605 147.4805 -118.3251 121.5537 5.0376 118.8844 -120.7431 -5.0839 77.2972 -92.946 -162.2915 27.4653 -40.733 149.0238 -10.3272 170.0244 178.9196 -0.7288 176.2131 -4.1279 -60.3928 60.1583 -179.9239 -179.9725 3.3182 -0.0439 -176.7532 179.9645 -3.3766 0.0344 176.6933 -0.0069 -179.8398 179.8184 -0.0145 -0.0123 -176.3471 179.83 3.4951 0.0371 176.4686 -179.8122 -3.3807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00222 0.00246 0.00297 0.00810 0.00836 0.00924 0.01009 0.01196 0.01248 0.01301 0.01604 0.01770 0.02101 0.02647 0.03419 0.03606 0.03971 0.04709 0.04868 0.05606 0.05711 0.06253 0.06540 0.06615 0.07394 0.08233 0.08463 0.09488 0.09743 0.10533 0.10852 0.11097 0.11464 0.11713 0.12089 0.12366 0.13310 0.13608 0.17343 0.17718 0.17781 0.18872 0.18995 0.19090 0.20059 0.21302 0.22745 0.24097 0.25763 0.25891 0.26720 0.27979 0.28140 0.33383 0.34003 0.34186 0.34237 0.34337 0.34567 0.35224 0.35426 0.36801 0.36910 0.38473 0.38586 0.40468 0.41891 0.43214 0.46203 0.47275 0.47749 0.48583 0.49063 0.60688 0.65194 0.71969 0.86667 Angle between quadratic step and forces= 75.20 degrees. 1 2 0.00038089 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.84056 2.08344 2.41027 2.08319 2.41001 3.14374 3.03597 2.90827 2.90674 2.07881 2.08442 2.77562 2.06362 2.73627 2.55536 2.29739 2.66323 2.08003 2.08024 2.07270 2.52879 2.52799 2.56957 2.05052 2.60832 2.05053 2.60986 1.91823 1.92002 2.15497 1.96466 2.16327 2.15509 1.96449 2.16329 1.90575 1.96541 1.94809 1.87126 1.89398 1.87654 1.90209 1.86940 1.91637 1.91008 1.93318 1.93141 2.09978 2.17496 1.99713 1.97466 2.17755 2.13096 2.02171 1.93845 1.94396 1.85869 1.88668 1.91662 1.91964 2.23531 2.20730 1.84057 2.28287 1.85335 2.14696 2.28349 1.85319 2.14650 1.93839 2.11259 2.23053 1.93927 2.10371 2.23847 1.80705 1.80718 -0.00310 -3.11848 3.11397 -0.00141 0.05750 -3.10875 -0.05550 3.11245 0.96151 -1.10326 3.08183 -1.11499 3.10343 1.00532 3.05550 0.99073 -1.10737 1.55793 -1.58217 -2.59112 0.55197 -0.56907 2.57402 -2.06516 2.12151 0.08792 2.07492 -2.10736 -0.08873 1.34909 -1.62221 -2.83252 0.47936 -0.71092 2.60096 -0.18024 2.96749 3.12274 -0.01272 3.07550 -0.07205 -1.05405 1.04996 -3.14026 -3.14111 0.05791 -0.00077 -3.08493 3.14097 -0.05893 0.00060 3.08388 -0.00012 -3.13880 3.13842 -0.00025 -0.00021 -3.07784 3.13863 0.06100 0.00065 3.07996 -3.13831 -0.05900 0.00001 -0.00000 0.00001 -0.00000 -0.00000 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0.00004 0.00000 0.00001 0.00007 0.00008 0.00006 0.00011 0.00012 0.00010 0.00012 0.00013 0.00012 -0.00020 -0.00028 -0.00020 -0.00028 -0.00018 -0.00027 0.00006 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00034 0.00042 0.00029 0.00036 0.00035 0.00042 -0.00020 -0.00021 -0.00014 -0.00014 -0.00015 -0.00015 0.00019 0.00020 0.00019 -0.00009 -0.00005 -0.00002 0.00002 0.00012 -0.00006 0.00005 -0.00013 -0.00004 -0.00002 0.00002 0.00004 -0.00005 0.00014 0.00000 0.00020 -0.00001 -0.00005 0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00000 -0.00000 0.00006 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00006 -0.00006 0.00006 0.00002 -0.00005 -0.00000 -0.00002 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00007 -0.00008 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00007 0.00008 0.00006 0.00011 0.00012 0.00010 0.00012 0.00013 0.00012 -0.00020 -0.00028 -0.00020 -0.00028 -0.00018 -0.00027 0.00006 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00034 0.00042 0.00029 0.00036 0.00035 0.00042 -0.00020 -0.00021 -0.00014 -0.00014 -0.00015 -0.00015 0.00019 0.00020 0.00019 -0.00009 -0.00005 -0.00002 0.00002 0.00012 -0.00006 0.00005 -0.00013 -0.00004 -0.00002 0.00002 0.00004 -0.00005 0.00014 0.00000 0.00020 -0.00001 -0.00005 0.00001 -0.00004 2.84061 2.08344 2.41029 2.08319 2.41001 3.14381 3.03596 2.90825 2.90671 2.07881 2.08441 2.77560 2.06362 2.73628 2.55535 2.29739 2.66322 2.08003 2.08024 2.07270 2.52879 2.52799 2.56957 2.05052 2.60832 2.05053 2.60987 1.91823 1.92002 2.15501 1.96465 2.16325 2.15513 1.96447 2.16327 1.90578 1.96542 1.94803 1.87120 1.89403 1.87655 1.90204 1.86940 1.91635 1.91010 1.93321 1.93144 2.09981 2.17493 1.99712 1.97465 2.17755 2.13097 2.02172 1.93845 1.94397 1.85869 1.88669 1.91663 1.91963 2.23539 2.20723 1.84057 2.28287 1.85336 2.14696 2.28350 1.85319 2.14649 1.93839 2.11261 2.23051 1.93927 2.10368 2.23848 1.80706 1.80719 -0.00314 -3.11851 3.11395 -0.00142 0.05751 -3.10871 -0.05550 3.11246 0.96158 -1.10318 3.08189 -1.11488 3.10354 1.00543 3.05562 0.99087 -1.10725 1.55773 -1.58245 -2.59132 0.55168 -0.56925 2.57375 -2.06510 2.12156 0.08793 2.07490 -2.10734 -0.08874 1.34944 -1.62180 -2.83223 0.47972 -0.71058 2.60138 -0.18045 2.96728 3.12260 -0.01286 3.07534 -0.07219 -1.05386 1.05016 -3.14007 -3.14121 0.05786 -0.00079 -3.08491 3.14109 -0.05899 0.00065 3.08375 -0.00016 -3.13882 3.13844 -0.00022 -0.00027 -3.07769 3.13863 0.06120 0.00064 3.07991 -3.13831 -0.05904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001584 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.108978e-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 R28 R29 1 1 1 2 2 5 5 5 5 6 6 6 9 9 11 11 12 14 14 14 18 18 19 19 19 20 20 23 24 2 3 28 4 27 6 18 27 28 7 8 9 10 11 12 13 14 15 16 17 23 24 20 21 24 22 23 25 26 1.5032 1.1025 1.2755 1.1024 1.2753 1.6636 1.6066 1.539 1.5382 1.1001 1.103 1.4688 1.092 1.448 1.3522 1.2157 1.4093 1.1007 1.1008 1.0968 1.3382 1.3378 1.3598 1.0851 1.3803 1.0851 1.3811 1.0151 1.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 6 6 6 18 18 27 5 5 5 7 7 8 6 6 10 9 9 12 11 12 12 12 15 15 16 5 5 23 20 20 21 19 19 22 18 18 20 18 18 19 2 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 12 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 27 28 3 28 28 4 27 27 18 27 28 27 28 28 7 8 9 8 9 9 10 11 11 12 13 13 14 15 16 17 16 17 17 23 24 24 21 24 24 22 23 23 20 25 25 19 26 26 5 5 123.4707 112.5668 123.9465 123.4778 112.5568 123.9472 109.1912 112.6099 111.6174 107.2154 108.517 107.5176 108.9815 107.109 109.8001 109.4398 110.7628 110.6618 120.3086 124.6161 114.4269 113.1396 124.7643 122.0952 115.8357 111.0651 111.3809 106.495 108.0988 109.8144 109.987 128.0739 126.4692 105.4568 130.7988 106.1891 123.0119 130.8341 106.1803 122.9854 111.0617 121.0426 127.8 111.1121 120.5334 128.2548 103.5365 103.544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 28 28 2 3 1 4 18 18 18 27 27 27 28 28 28 6 6 27 27 28 28 6 18 28 6 18 27 5 5 7 7 8 8 6 6 10 10 9 13 11 11 11 5 5 24 24 5 5 23 23 21 21 24 24 20 20 21 21 19 19 22 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 9 9 11 11 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 28 28 27 27 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 27 27 27 28 28 28 9 9 9 9 9 9 11 11 11 11 12 12 14 14 14 23 23 23 23 24 24 24 24 20 20 20 20 24 24 24 24 23 23 23 4 27 4 27 5 5 5 5 7 8 9 7 8 9 7 8 9 23 24 23 24 23 24 2 2 2 1 1 1 10 11 10 11 10 11 12 13 12 13 14 14 15 16 17 20 25 20 25 19 26 19 26 22 23 22 23 18 26 18 26 18 25 18 -0.1777 -178.6758 178.4171 -0.081 3.2947 -178.1183 -3.1799 178.3302 55.0906 -63.2119 176.5757 -63.8843 177.8132 57.6008 175.0672 56.7647 -63.4477 89.2626 -90.6519 -148.4601 31.6254 -32.605 147.4805 -118.3251 121.5537 5.0376 118.8844 -120.7431 -5.0839 77.2972 -92.946 -162.2915 27.4653 -40.733 149.0238 -10.3272 170.0244 178.9196 -0.7288 176.2131 -4.1279 -60.3928 60.1583 -179.9239 -179.9725 3.3182 -0.0439 -176.7532 179.9645 -3.3766 0.0344 176.6933 -0.0069 -179.8398 179.8184 -0.0145 -0.0123 -176.3471 179.83 3.4951 0.0371 176.4686 -179.8122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 300 A 284 A 284 484 300 58 57 1061.0592000300 28 28 28 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 -0.0186176218 0.000000 1.503161 0.000000 1.102511 2.302826 0.000000 2.302786 1.102376 2.719294 0.000000 2.216238 2.216695 3.297760 3.298187 0.000000 3.432719 3.440739 4.416585 4.428594 1.663597 0.000000 4.282924 3.978200 5.326901 4.881376 2.273363 1.100059 0.000000 3.882891 4.237392 4.766566 5.285253 2.250310 1.103027 1.798464 0.000000 3.507454 3.488640 4.309182 4.283066 2.565215 1.468796 2.124398 2.125407 0.000000 3.403654 3.758734 3.975412 4.518922 3.060044 2.229073 3.098689 2.506617 1.092021 0.000000 4.279030 3.808609 5.039649 4.305012 3.494577 2.582696 2.737221 3.432133 1.447971 2.144037 0.000000 4.911890 4.131984 5.812309 4.586722 3.686932 2.822602 2.441537 3.780823 2.337529 3.304008 1.352236 0.000000 4.784687 4.342818 5.344184 4.613817 4.477673 3.700083 3.948915 4.465539 2.362650 2.592803 1.215729 2.247997 0.000000 5.929241 4.938800 6.755701 5.117129 4.925072 4.222806 3.777300 5.189610 3.630515 4.476530 2.340027 1.409319 2.624514 0.000000 5.692316 4.576715 6.420300 4.529150 5.057857 4.663920 4.386001 5.700553 3.973851 4.699969 2.652062 2.076742 2.650461 1.100707 0.000000 6.666034 5.803691 7.429065 5.980177 5.730681 4.814085 4.416278 5.670402 4.017260 4.730362 2.655199 2.080659 2.600894 1.100814 1.782183 0.000000 6.524139 5.432602 7.426282 5.617371 5.280864 4.637531 3.964649 5.592112 4.352799 5.306526 3.237832 2.016681 3.695951 1.096828 1.798073 1.800061 0.000000 3.361319 3.351655 4.358142 4.343656 1.606565 2.665658 2.842144 2.881495 3.953503 4.511647 4.866506 4.753018 5.948294 5.948280 6.175406 6.822813 6.047862 0.000000 5.406053 5.190084 6.329362 5.991819 3.799665 4.616320 4.380403 4.732511 5.996106 6.670679 6.742399 6.291019 7.882734 7.308733 7.597366 8.246206 7.093883 2.241624 0.000000 5.231223 5.400316 6.049830 6.311372 3.808209 4.620164 4.637675 4.454751 6.022508 6.515035 7.011160 6.793244 8.132390 7.962169 8.268827 8.832853 7.893556 2.241973 1.359757 0.000000 6.359293 5.995961 7.280577 6.697978 4.763776 5.521538 5.140571 5.690815 6.884055 7.627770 7.506245 6.904577 8.650738 7.797154 8.091116 8.756770 7.442619 3.267264 1.085091 2.225872 0.000000 6.052840 6.363705 6.777311 7.272644 4.777427 5.527856 5.582444 5.212392 6.930696 7.347451 7.993224 7.816377 9.110371 9.009965 9.339624 9.856355 8.937383 3.267574 2.226183 1.085093 2.778271 0.000000 4.021364 4.386197 4.847724 5.388567 2.650156 3.522495 3.798536 3.323493 4.850367 5.233922 5.951233 5.941846 7.021222 7.197854 7.470441 8.019408 7.302704 1.338178 2.191560 1.381080 3.260866 2.171765 0.000000 4.369057 3.969489 5.378182 4.783817 2.631646 3.515448 3.286505 3.879135 4.799753 5.533289 5.444103 5.002336 6.561085 6.015984 6.255676 6.973650 5.879547 1.337756 1.380263 2.191030 2.171287 3.260387 2.129439 0.000000 3.878715 4.579950 4.558478 5.612390 2.880227 3.661379 4.171999 3.246685 4.860423 5.036365 6.108704 6.309916 7.105727 7.628960 7.889250 8.378741 7.855784 2.054768 3.180280 2.157839 4.230301 2.596727 1.015086 3.094878 0.000000 4.524580 3.787945 5.560508 4.453224 2.840318 3.641808 3.245103 4.247086 4.757029 5.599314 5.132527 4.513519 6.213719 5.356918 5.543888 6.369470 5.128414 2.050114 2.161954 3.182142 2.603450 4.232811 3.093508 1.016030 4.011710 0.000000 2.314448 1.275322 3.340787 2.100440 1.538989 2.665455 2.937279 3.574670 3.066298 3.672317 3.380833 3.363145 4.206691 4.279632 4.138219 5.226485 4.600088 2.532406 4.292956 4.681605 5.061210 5.721832 3.774489 2.964582 4.181790 2.674220 0.000000 1.275460 2.314692 2.100675 3.340890 1.538179 2.649338 3.576198 2.833836 3.103043 3.049163 4.209918 4.792354 4.936595 6.008317 6.004278 6.714633 6.536057 2.552778 4.711538 4.351995 5.745970 5.133686 3.029276 3.779444 2.772904 4.154141 2.481846 0.000000 C9H12BN4O2(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 0 0 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:.2455,2.5885,.6329;-.2602,1.5929,1.6392;.1872,3.6802,.7754;-.7251,1.879,2.597;.5576,.5295,-.1255;-.3736,-.171,-1.3128;-.4261,-1.255,-1.1335;.1315,.0179,-2.275;-1.7168,.4234,-1.3072;-1.885,1.4094,-1.7452;-2.8485,-.1084,-.577;-2.6201,-1.3392,-.0656;-3.9094,.4662,-.4281;-3.6544,-1.8768,.7266;-3.8557,-1.2386,1.6005;-4.5888,-1.9761,.1532;-3.3113,-2.8643,1.0584;1.9924,-.1921,-.085;3.6442,-1.6115,.4458;4.134,-.7329,-.4691;4.1188,-2.445,.9531;5.1192,-.6496,-.9162;3.0949,.1243,-.7742;2.3287,-1.2519,.6588;3.116,.935,-1.3847;1.6654,-1.653,1.3156;-.0638,.3865,1.2752;.7727,2.0302,-.3856; 0.9761141 0.3251233 0.2891393 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= 300 300 300 300 300 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -743.691193794991 -743.691193795 1 0.7582 7.364760312558e+02 -3.854695774795e+03 1.313487967336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676506 LenY= 1572586065 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. 0.7582 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8443 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.99D-14 1.15D-09 XBig12= 1.28D+02 2.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.99D-14 1.15D-09 XBig12= 2.09D+01 8.07D-01. 84 vectors produced by pass 2 Test12= 2.99D-14 1.15D-09 XBig12= 7.37D-01 2.48D-01. 84 vectors produced by pass 3 Test12= 2.99D-14 1.15D-09 XBig12= 1.73D-02 2.09D-02. 84 vectors produced by pass 4 Test12= 2.99D-14 1.15D-09 XBig12= 2.25D-04 2.01D-03. 84 vectors produced by pass 5 Test12= 2.99D-14 1.15D-09 XBig12= 2.48D-06 1.80D-04. 84 vectors produced by pass 6 Test12= 2.99D-14 1.15D-09 XBig12= 2.27D-08 1.75D-05. 59 vectors produced by pass 7 Test12= 2.99D-14 1.15D-09 XBig12= 1.85D-10 1.27D-06. 13 vectors produced by pass 8 Test12= 2.99D-14 1.15D-09 XBig12= 1.51D-12 9.53D-08. 3 vectors produced by pass 9 Test12= 2.99D-14 1.15D-09 XBig12= 1.45D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 663 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.86 Bohr**3. 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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) 0 2-A -743.6911938 0.758189 0. 0.750044 5.256E-9 3.879E-6 0.2204358 0.2356155 -743.4555783 -743.4546342 -743.5171186 4.6543958,-1.5787782,-3.0756176,1.497471,-4.4048788,1.8178644 C01 [X(C9H12B1N4O2)] -3.6271192 -1.4060326 -0.4247812 0.1158069 -0.035745 -0.0070378 0.0015925 0.612452 0.0007417 -0.0771452 0.0502562 0.0816253 0.1543103 0.0399718 -0.1915561 0.0768467 0.1260842 -0.0237412 -0.1692766 -0.1124124 0.4788491 0.0888594 -0.0179952 0.0237608 -0.0283471 -0.2304251 0.0350297 0.0279476 0.0248898 0.0503302 0.0457546 -0.0457809 0.109667 -0.0341964 0.0069858 0.0622745 0.1173796 0.0879179 -0.1339174 0.6331576 0.1211232 -0.0102375 -0.0007461 0.585767 -0.0854983 0.0913887 -0.0917122 0.4564839 -0.6364984 -0.0282556 -0.096938 -0.018511 -0.1253935 0.0275598 -0.2728101 0.0804161 -0.0511807 0.0899862 0.0023871 -0.015578 -0.0492764 -0.1017253 0.0040805 0.0464728 -0.0109312 0.0470033 0.0225222 0.0082457 0.0964158 -0.0602381 0.0515579 -0.0208406 0.1269257 0.015947 -0.1004898 0.1049084 0.1311427 0.0746087 0.4478666 -0.0426483 0.0987768 0.1955514 -0.059249 -0.2036995 0.0102937 -0.0231048 0.0179154 -0.0355138 -0.0002751 -0.0722203 0.0339649 -0.0391351 0.0870208 1.4761237 0.0480713 -0.0699487 -0.3132137 1.328205 0.5432846 -0.5681195 0.5322853 0.6532408 -0.6999289 0.149208 0.1573752 0.4104132 -1.1994102 -0.5479471 0.3890637 -0.5507402 -0.6615205 -1.2427454 -0.1695824 -0.0035705 -0.1359683 -0.6125551 -0.1264229 0.2318294 -0.0764992 -0.4191742 0.5849042 -0.2881872 -0.2133767 -0.2428188 0.4879939 0.1666573 -0.2710268 0.2527202 0.4755131 0.0092421 0.0588623 0.0447069 -0.0093262 -0.0244739 0.0953198 0.0568772 -0.0011565 -0.0654146 -0.1020854 0.1095674 -0.0057815 0.0197021 0.0355248 -0.0147995 -0.0693659 -0.0013261 -0.0281207 0.0288349 -0.0681411 -0.0170128 0.0018225 -0.0968348 -0.0855744 0.0248009 -0.0713948 0.0305007 0.5961373 0.0614171 -0.0206802 0.191344 0.2347995 0.1461484 -0.0778732 0.1451261 0.2296219 0.0868283 -0.0805583 -0.164176 0.0371388 -0.0419881 0.0330449 -0.0340077 0.0643333 0.0040312 -0.048898 0.1174289 0.0872803 -0.0306301 0.077882 0.142305 -0.0491491 0.1071376 0.0125931 0.0900662 -0.0241594 0.0142269 -0.028497 0.121386 -0.042058 0.0128053 -0.0429574 0.1340924 0.0810597 -0.0212599 0.0203128 -0.0207995 0.1297676 -0.0372705 0.023252 -0.036935 0.1376653 -0.3508685 -0.1111853 -0.0160174 0.0869604 -0.333469 -0.1459958 0.1970271 -0.1093937 -0.3218266 -0.3541151 0.0749221 0.1841942 -0.1373625 -0.3226323 -0.0982423 -0.0281016 -0.1410695 -0.3172579 0.267599 -0.0142352 -0.0388898 -0.0126889 0.3129562 0.0203942 -0.0489614 0.0371218 0.3193128 0.279698 0.0024565 -0.0393246 0.0006089 0.3194727 0.0338573 -0.0314198 0.0153159 0.303201 -0.6613037 -0.0134749 0.0161054 -0.0683736 -0.6418951 -0.0560401 0.0456396 -0.0383992 -0.6110771 -0.6696492 0.016861 0.063556 -0.0477883 -0.6571088 -0.0528234 0.0763311 -0.0301558 -0.5874059 159.6947605|11.1862439|129.1754648|-11.2121427|4.1752697|109.7015862 0.000000588 0.000011548 -0.000005476 0.000004333 -0.000008094 -0.000009340 -0.000001220 -0.000000725 0.000000860 -0.000000035 -0.000004880 -0.000002004 -0.000003980 0.000005352 -0.000011195 0.000011295 0.000000772 0.000007808 -0.000002098 0.000000552 0.000000284 -0.000000387 0.000001695 -0.000001856 -0.000007518 0.000001631 0.000001025 0.000002501 0.000000278 -0.000000105 0.000001371 0.000001993 -0.000004431 0.000000020 -0.000002044 0.000002657 0.000000110 0.000001082 0.000000197 -0.000000340 0.000000464 0.000000163 -0.000000140 -0.000000905 0.000000783 0.000000023 -0.000000526 0.000001078 -0.000000388 -0.000000572 0.000001616 -0.000002785 0.000002498 0.000000236 -0.000000472 0.000004775 -0.000002450 -0.000003298 -0.000003155 0.000002176 0.000000255 -0.000001253 0.000001779 0.000000648 0.000001634 0.000001187 0.000001776 0.000001520 0.000000012 0.000006768 -0.000006650 0.000003738 0.000000084 0.000001025 -0.000001425 -0.000002689 0.000000646 -0.000000597 -0.000001927 0.000000380 0.000002240 -0.000002496 -0.000009043 0.000011038 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:-.1802,2.6263,-.501;.3092,1.6773,-1.5591;-.098,3.7227,-.5826;.7847,2.0059,-2.4978;-.5396,.5358,.141;.3707,-.2491,1.2912;.4009,-1.3225,1.0522;-.135,-.1029,2.2605;1.7262,.3155,1.3233;1.9132,1.272,1.816;2.8498,-.1993,.569;2.5978,-1.3947,-.0105;3.9235,.3598,.4561;3.6242,-1.9098,-.8275;3.8433,-1.2287,-1.664;4.5535,-2.0608,-.2571;3.2618,-2.8698,-1.2148;-1.9892,-.1515,.0554;-3.6683,-1.5035,-.5593;-4.1437,-.6664,.4011;-4.158,-2.2973,-1.1137;-5.1291,-.5868,.8484;-3.0882,.15,.757;-2.3445,-1.161,-.7472;-3.0949,.926,1.4114;-1.6866,-1.5393,-1.4228;.0854,.4571,-1.2631;-.724,2.0241,.483; Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H12BN4O2)] 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 0 0 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:-.1802,2.6263,-.501;.3092,1.6773,-1.5591;-.098,3.7227,-.5826;.7847,2.0059,-2.4978;-.5396,.5358,.141;.3707,-.2491,1.2912;.4009,-1.3225,1.0522;-.135,-.1029,2.2605;1.7262,.3155,1.3233;1.9132,1.272,1.816;2.8498,-.1993,.569;2.5978,-1.3947,-.0105;3.9235,.3598,.4561;3.6242,-1.9098,-.8275;3.8433,-1.2287,-1.664;4.5535,-2.0608,-.2571;3.2618,-2.8698,-1.2148;-1.9892,-.1515,.0554;-3.6683,-1.5035,-.5593;-4.1437,-.6664,.4011;-4.158,-2.2973,-1.1137;-5.1291,-.5868,.8484;-3.0882,.15,.757;-2.3445,-1.161,-.7472;-3.0949,.926,1.4114;-1.6866,-1.5393,-1.4228;.0854,.4571,-1.2631;-.724,2.0241,.483; chk=27_COOMe_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 27 28 12 12 1 1 11 12 1 1 12 1 12 16 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 12.0000000 15.9949146 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 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 3.6000000 5.6000000 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_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 664 A 664 1020 756 58 57 1061.0592000300 28 28 28 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 -0.0186176218 0.000000 1.503161 0.000000 1.102511 2.302826 0.000000 2.302786 1.102376 2.719294 0.000000 2.216238 2.216695 3.297760 3.298187 0.000000 3.432719 3.440739 4.416585 4.428594 1.663597 0.000000 4.282924 3.978200 5.326901 4.881376 2.273363 1.100059 0.000000 3.882891 4.237392 4.766566 5.285253 2.250310 1.103027 1.798464 0.000000 3.507454 3.488640 4.309182 4.283066 2.565215 1.468796 2.124398 2.125407 0.000000 3.403654 3.758734 3.975412 4.518922 3.060044 2.229073 3.098689 2.506617 1.092021 0.000000 4.279030 3.808609 5.039649 4.305012 3.494577 2.582696 2.737221 3.432133 1.447971 2.144037 0.000000 4.911890 4.131984 5.812309 4.586722 3.686932 2.822602 2.441537 3.780823 2.337529 3.304008 1.352236 0.000000 4.784687 4.342818 5.344184 4.613817 4.477673 3.700083 3.948915 4.465539 2.362650 2.592803 1.215729 2.247997 0.000000 5.929241 4.938800 6.755701 5.117129 4.925072 4.222806 3.777300 5.189610 3.630515 4.476530 2.340027 1.409319 2.624514 0.000000 5.692316 4.576715 6.420300 4.529150 5.057857 4.663920 4.386001 5.700553 3.973851 4.699969 2.652062 2.076742 2.650461 1.100707 0.000000 6.666034 5.803691 7.429065 5.980177 5.730681 4.814085 4.416278 5.670402 4.017260 4.730362 2.655199 2.080659 2.600894 1.100814 1.782183 0.000000 6.524139 5.432602 7.426282 5.617371 5.280864 4.637531 3.964649 5.592112 4.352799 5.306526 3.237832 2.016681 3.695951 1.096828 1.798073 1.800061 0.000000 3.361319 3.351655 4.358142 4.343656 1.606565 2.665658 2.842144 2.881495 3.953503 4.511647 4.866506 4.753018 5.948294 5.948280 6.175406 6.822813 6.047862 0.000000 5.406053 5.190084 6.329362 5.991819 3.799665 4.616320 4.380403 4.732511 5.996106 6.670679 6.742399 6.291019 7.882734 7.308733 7.597366 8.246206 7.093883 2.241624 0.000000 5.231223 5.400316 6.049830 6.311372 3.808209 4.620164 4.637675 4.454751 6.022508 6.515035 7.011160 6.793244 8.132390 7.962169 8.268827 8.832853 7.893556 2.241973 1.359757 0.000000 6.359293 5.995961 7.280577 6.697978 4.763776 5.521538 5.140571 5.690815 6.884055 7.627770 7.506245 6.904577 8.650738 7.797154 8.091116 8.756770 7.442619 3.267264 1.085091 2.225872 0.000000 6.052840 6.363705 6.777311 7.272644 4.777427 5.527856 5.582444 5.212392 6.930696 7.347451 7.993224 7.816377 9.110371 9.009965 9.339624 9.856355 8.937383 3.267574 2.226183 1.085093 2.778271 0.000000 4.021364 4.386197 4.847724 5.388567 2.650156 3.522495 3.798536 3.323493 4.850367 5.233922 5.951233 5.941846 7.021222 7.197854 7.470441 8.019408 7.302704 1.338178 2.191560 1.381080 3.260866 2.171765 0.000000 4.369057 3.969489 5.378182 4.783817 2.631646 3.515448 3.286505 3.879135 4.799753 5.533289 5.444103 5.002336 6.561085 6.015984 6.255676 6.973650 5.879547 1.337756 1.380263 2.191030 2.171287 3.260387 2.129439 0.000000 3.878715 4.579950 4.558478 5.612390 2.880227 3.661379 4.171999 3.246685 4.860423 5.036365 6.108704 6.309916 7.105727 7.628960 7.889250 8.378741 7.855784 2.054768 3.180280 2.157839 4.230301 2.596727 1.015086 3.094878 0.000000 4.524580 3.787945 5.560508 4.453224 2.840318 3.641808 3.245103 4.247086 4.757029 5.599314 5.132527 4.513519 6.213719 5.356918 5.543888 6.369470 5.128414 2.050114 2.161954 3.182142 2.603450 4.232811 3.093508 1.016030 4.011710 0.000000 2.314448 1.275322 3.340787 2.100440 1.538989 2.665455 2.937279 3.574670 3.066298 3.672317 3.380833 3.363145 4.206691 4.279632 4.138219 5.226485 4.600088 2.532406 4.292956 4.681605 5.061210 5.721832 3.774489 2.964582 4.181790 2.674220 0.000000 1.275460 2.314692 2.100675 3.340890 1.538179 2.649338 3.576198 2.833836 3.103043 3.049163 4.209918 4.792354 4.936595 6.008317 6.004278 6.714633 6.536057 2.552778 4.711538 4.351995 5.745970 5.133686 3.029276 3.779444 2.772904 4.154141 2.481846 0.000000 C9H12BN4O2(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 0 0 206.93289999999996 AuxInfo=1/0/N:14,9,6,19,20,1,2,11,18,5,24,23,28,27,13,12/E:(4,5)(6,7)(11,12)(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2,14.2,15.1/rA:28nC3C3HHB4CHHC3HC3OO1CHHHC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;s6;s6;s6;s9;s9;s11;s11;s12;s14;s14;s14;s5;;s19;s19;s20;s18s20;s18s19;s23;s24;s2s5;s1s5;/rC:.2455,2.5885,.6329;-.2602,1.5929,1.6392;.1872,3.6802,.7754;-.7251,1.879,2.597;.5576,.5295,-.1255;-.3736,-.171,-1.3128;-.4261,-1.255,-1.1335;.1315,.0179,-2.275;-1.7168,.4234,-1.3072;-1.885,1.4094,-1.7452;-2.8485,-.1084,-.577;-2.6201,-1.3392,-.0656;-3.9094,.4662,-.4281;-3.6544,-1.8768,.7266;-3.8557,-1.2386,1.6005;-4.5888,-1.9761,.1532;-3.3113,-2.8643,1.0584;1.9924,-.1921,-.085;3.6442,-1.6115,.4458;4.134,-.7329,-.4691;4.1188,-2.445,.9531;5.1192,-.6496,-.9162;3.0949,.1243,-.7742;2.3287,-1.2519,.6588;3.116,.935,-1.3847;1.6654,-1.653,1.3156;-.0638,.3865,1.2752;.7727,2.0302,-.3856; 0.9761141 0.3251233 0.2891393 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= 749 749 749 749 749 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -744.124802747452 -744.314264249577 -0.189461502125 -744.510587829025 -0.196323579448 -744.510892821340 -0.000304992315 -744.510940797094 -0.000047975754 -744.510955558406 -0.000014761312 -744.510956648806 -0.000001090400 -744.510957050509 -0.000000401703 -744.510957125419 -0.000000074910 -744.510957150750 -0.000000025331 -744.510957160968 -0.000000010218 -744.510957163493 -0.000000002525 -744.510957163934 -0.000000000441 -744.510957164005 -0.000000000070 -744.510957164040 -0.000000000035 -744.510957164 15 0.7580 7.408324804433e+02 -3.860395327517e+03 1.314011307502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571704730 LenY= 1571132438 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. 0.7580 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 C C H H B C H H C H C O 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 13 17 17 13 1 1 1 13 13 13 1 1 14 14 1 1 14 14 0.00191 0.00187 -0.00012 -0.00007 0.04224 -0.02335 0.00486 0.01070 0.05002 -0.01120 -0.03761 -0.00426 0.02063 -0.00151 0.00109 0.00105 0.00001 0.00005 -0.00013 0.00000 -0.00002 -0.00003 0.00137 0.00122 -0.00006 -0.00008 -0.00297 -0.00321 2.14837 2.10498 -0.53551 -0.31704 60.58179 -26.24765 21.71876 47.81400 56.23441 -50.04250 -42.27709 2.58223 -12.50444 -1.69360 4.88609 4.69093 0.02289 0.05764 -0.14404 0.00314 -0.07214 -0.12123 0.44168 0.39413 -0.28963 -0.34209 -0.96084 -1.03860 0.76659 0.75111 -0.19108 -0.11313 21.61709 -9.36581 7.74979 17.06122 20.06584 -17.85641 -15.08552 0.92140 -4.46189 -0.60432 1.74348 1.67384 0.00817 0.02057 -0.05140 0.00112 -0.02574 -0.04326 0.15760 0.14064 -0.10335 -0.12207 -0.34285 -0.37060 0.71662 0.70215 -0.17863 -0.10575 20.20791 -8.75527 7.24460 15.94903 18.75778 -16.69238 -14.10212 0.86134 -4.17103 -0.56492 1.62983 1.56472 0.00764 0.01923 -0.04805 0.00105 -0.02406 -0.04044 0.14733 0.13147 -0.09661 -0.11411 -0.32050 -0.34644 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 0.002430 -0.001885 -0.000601 -0.001277 0.004306 0.000439 -0.000124 0.008949 -0.361564 -0.051957 0.025819 -0.033171 -0.193686 -0.002034 -0.001285 0.000463 -0.001300 0.001375 0.000239 0.000105 0.000431 0.001017 -0.004336 -0.005284 0.001870 0.000597 0.012595 0.010907 0.000075 -0.001200 0.001672 -0.001217 -0.014227 -0.012295 0.005993 -0.005636 -0.165740 0.047623 -0.003947 -0.023475 -0.139199 0.001258 -0.000455 0.001664 0.001610 0.002797 -0.000150 0.000235 -0.000113 -0.000500 -0.000751 0.003580 -0.001170 -0.000331 -0.009923 -0.005099 -0.002505 0.003084 -0.001071 0.002494 0.009921 0.011856 -0.005868 -0.003313 0.527305 0.004334 -0.021872 0.056646 0.332885 0.000776 0.001739 -0.002127 -0.000310 -0.004172 -0.000089 -0.000340 -0.000318 -0.000517 0.005087 0.001704 -0.000699 -0.000266 -0.002672 -0.005808 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 0.001683 0.000242 0.001597 0.000362 0.019095 0.003537 -0.009960 -0.001234 0.175523 -0.005654 0.005125 0.033135 0.192922 0.001918 0.000960 0.002844 0.001131 -0.007596 -0.000825 -0.000208 -0.000624 -0.000142 0.001198 0.002369 0.000598 -0.000766 -0.006662 0.001534 0.003902 0.001221 0.001024 0.001101 0.033727 0.019463 0.000707 -0.010048 0.319729 0.018998 -0.014893 0.049453 0.342371 -0.000617 -0.002232 -0.001354 -0.000794 -0.005413 0.000339 0.000318 0.000398 -0.000141 0.002031 0.004669 -0.000312 0.001077 0.015589 0.001019 0.002721 0.003225 0.001737 0.001746 0.024295 0.023246 -0.002822 -0.000171 0.540549 -0.024253 -0.011816 0.050949 0.396615 -0.002399 -0.002899 -0.001934 -0.002278 0.001838 0.000785 0.001761 -0.000269 0.000053 0.010074 0.010574 -0.000580 -0.001374 -0.003224 0.000887 -0.3711 -0.3292 0.8683 -0.5445 0.8346 0.0837 0.7522 0.4417 0.489 -0.0052 -7.0E-4 0.006 -0.698 -0.101 0.799 -0.249 -0.036 0.285 -0.233 -0.034 0.267 1 C 13 0.3421 0.8024 -0.489 0.9241 -0.3816 0.0203 0.1703 0.4588 0.8721 -0.0031 -0.002 0.005 -0.411 -0.263 0.674 -0.147 -0.094 0.24 -0.137 -0.088 0.225 2 C 13 -0.3431 -0.2759 0.8979 0.8369 -0.5238 0.1588 0.4265 0.8059 0.4106 -0.002 -0.0014 0.0034 -1.065 -0.75 1.815 -0.38 -0.268 0.648 -0.355 -0.25 0.605 3 H 1 0.1779 0.8991 -0.3999 0.9551 -0.2556 -0.1499 0.237 0.3553 0.9042 -0.0019 -0.0015 0.0035 -1.026 -0.825 1.851 -0.366 -0.294 0.66 -0.342 -0.275 0.617 4 H 1 0.227 0.7317 -0.6427 0.7598 -0.5459 -0.3531 0.6093 0.4082 0.6798 -0.0296 -0.0251 0.0547 -5.076 -4.295 9.371 -1.811 -1.533 3.344 -1.693 -1.433 3.126 5 B 11 0.2951 0.7603 -0.5786 0.8317 -0.5025 -0.2362 0.4703 0.4116 0.7806 -0.0286 -0.0072 0.0358 -3.84 -0.97 4.809 -1.37 -0.346 1.716 -1.281 -0.323 1.604 6 C 13 0.6579 0.5639 0.4992 -0.4767 -0.2013 0.8557 -0.583 0.8009 -0.1364 -0.0081 -0.0056 0.0137 -4.335 -2.987 7.322 -1.547 -1.066 2.613 -1.446 -0.996 2.442 7 H 1 0.4859 0.2139 0.8474 -0.0628 0.9756 -0.2102 0.8718 -0.0489 -0.4875 -0.0091 -0.0055 0.0146 -4.865 -2.945 7.81 -1.736 -1.051 2.787 -1.623 -0.982 2.605 8 H 1 0.9498 -0.269 -0.1595 0.1535 0.8453 -0.5119 0.2725 0.4617 0.8441 -0.465 -0.4612 0.9262 -62.394 -61.889 124.284 -22.264 -22.084 44.348 -20.813 -20.644 41.457 9 C 13 0.9542 -0.0175 -0.2986 0.2748 0.4457 0.852 -0.1182 0.895 -0.4301 -0.0578 -0.0022 0.06 -30.839 -1.187 32.026 -11.004 -0.424 11.428 -10.287 -0.396 10.683 10 H 1 0.2075 0.3688 0.906 -0.323 0.9001 -0.2924 0.9234 0.2319 -0.3059 -0.0301 -0.0019 0.032 -4.038 -0.261 4.299 -1.441 -0.093 1.534 -1.347 -0.087 1.434 11 C 13 0.813 -0.575 -0.0918 0.4323 0.7016 -0.5665 0.3901 0.4209 0.819 -0.0622 -0.0442 0.1064 4.5 3.198 -7.698 1.606 1.141 -2.747 1.501 1.067 -2.568 12 O 17 0.3259 0.7444 -0.5828 0.8599 -0.4896 -0.1444 0.3928 0.454 0.7997 -0.3652 -0.361 0.7263 26.427 26.124 -52.552 9.43 9.322 -18.752 8.815 8.714 -17.529 13 O 17 0.8601 -0.4822 -0.1661 0.4149 0.472 0.7779 0.2967 0.738 -0.6061 -0.003 -0.001 0.004 -0.401 -0.135 0.537 -0.143 -0.048 0.191 -0.134 -0.045 0.179 14 C 13 0.5765 0.5306 0.6214 0.7277 -0.6793 -0.0951 -0.3716 -0.507 0.7777 -0.0028 -0.0019 0.0047 -1.498 -1.008 2.505 -0.534 -0.36 0.894 -0.5 -0.336 0.836 15 H 1 0.0914 0.3363 0.9373 0.8024 -0.5823 0.1307 0.5897 0.7402 -0.3231 -0.003 -0.0018 0.0048 -1.576 -0.972 2.547 -0.562 -0.347 0.909 -0.526 -0.324 0.85 16 H 1 0.2389 0.4803 0.844 0.9311 -0.3599 -0.0587 0.2756 0.7999 -0.5332 -0.0018 -0.0017 0.0035 -0.977 -0.9 1.877 -0.349 -0.321 0.67 -0.326 -0.3 0.626 17 H 1 0.642 0.3239 0.6949 0.3612 0.6717 -0.6468 0.6763 -0.6663 -0.3142 -0.0083 -0.0031 0.0114 -1.116 -0.41 1.526 -0.398 -0.146 0.545 -0.372 -0.137 0.509 18 C 13 0.4734 0.6856 -0.5531 0.5986 0.2103 0.773 -0.6463 0.697 0.3108 -0.0014 4.0E-4 0.001 -0.182 0.052 0.13 -0.065 0.019 0.046 -0.061 0.017 0.043 19 C 13 -0.184 -0.6348 0.7505 0.9825 -0.142 0.1207 0.03 0.7595 0.6498 -0.0019 2.0E-4 0.0017 -0.256 0.023 0.233 -0.091 0.008 0.083 -0.085 0.008 0.078 20 C 13 0.4815 0.8561 0.1877 -0.3876 0.0159 0.9217 0.7861 -0.5166 0.3395 -5.0E-4 -5.0E-4 0.001 -0.279 -0.262 0.54 -0.099 -0.093 0.193 -0.093 -0.087 0.18 21 H 1 0.0127 -0.6289 0.7774 0.1315 0.7718 0.6222 0.9912 -0.0943 -0.0924 -6.0E-4 -5.0E-4 0.001 -0.3 -0.257 0.557 -0.107 -0.092 0.199 -0.1 -0.086 0.186 22 H 1 0.0699 0.7928 -0.6054 0.9885 -0.1367 -0.0649 0.1342 0.5939 0.7932 -0.0083 -0.0046 0.013 -0.322 -0.179 0.5 -0.115 -0.064 0.179 -0.107 -0.06 0.167 23 N 14 -0.5429 -0.4738 0.6933 0.8041 -0.5315 0.2664 0.2423 0.7021 0.6696 -0.0092 -0.0053 0.0145 -0.354 -0.205 0.559 -0.126 -0.073 0.199 -0.118 -0.068 0.186 24 N 14 -0.1002 0.8502 0.5168 0.2377 -0.484 0.8422 0.9662 0.2072 -0.1536 -0.0016 -5.0E-4 0.002 -0.85 -0.242 1.092 -0.303 -0.086 0.39 -0.284 -0.081 0.364 25 H 1 -0.1206 0.6694 0.7331 0.7578 0.5391 -0.3676 0.6412 -0.5112 0.5723 -0.0017 -5.0E-4 0.0022 -0.906 -0.251 1.157 -0.323 -0.09 0.413 -0.302 -0.084 0.386 26 H 1 -0.5447 -0.4931 0.6783 -0.1089 0.8436 0.5258 0.8315 -0.2126 0.5132 -0.0128 -0.0111 0.0239 -0.496 -0.427 0.923 -0.177 -0.152 0.329 -0.165 -0.142 0.308 27 N 14 PT5031.800S 2024-09-28T02:36:03.000 -19.26457 -19.20075 -14.53697 -14.53567 -14.38571 -14.38508 -10.38211 -10.37608 -10.37029 -10.36954 -10.31427 -10.30290 -10.30230 -10.28804 -10.25501 -6.81112 -1.19011 -1.18080 -1.08733 -1.05256 -1.01883 -0.92185 -0.91118 -0.87121 -0.79585 -0.79149 -0.76107 -0.74114 -0.70871 -0.69038 -0.63047 -0.62234 -0.61008 -0.59216 -0.58426 -0.57668 -0.56826 -0.56677 -0.55235 -0.55019 -0.53151 -0.49960 -0.49264 -0.47120 -0.46010 -0.45877 -0.44830 -0.42831 -0.42375 -0.41117 -0.38613 -0.36677 -0.36567 -0.34562 -0.33461 -0.31973 -0.31522 -0.26198 0.03322 0.05347 0.05530 0.08805 0.11267 0.12154 0.13519 0.14577 0.14777 0.15099 0.15458 0.15500 0.16002 0.18067 0.18419 0.18662 0.19739 0.20501 0.21304 0.21934 0.22457 0.22754 0.23771 0.24718 0.24988 0.26455 0.27098 0.28530 0.29137 0.29617 0.29867 0.30296 0.31508 0.31938 0.32636 0.33228 0.34296 0.35061 0.35380 0.36181 0.36876 0.37688 0.38305 0.39319 0.39394 0.40403 0.40674 0.41442 0.42683 0.43214 0.43833 0.44559 0.44821 0.45366 0.45748 0.46061 0.46763 0.47420 0.48032 0.48093 0.48322 0.48862 0.49780 0.50925 0.51332 0.51660 0.52694 0.52946 0.53229 0.53656 0.54270 0.54776 0.55558 0.55985 0.56967 0.57196 0.58187 0.58643 0.59274 0.60223 0.60664 0.60814 0.61858 0.63189 0.63416 0.65140 0.65474 0.65911 0.66683 0.67761 0.68360 0.68947 0.69678 0.70795 0.71036 0.71347 0.72714 0.72941 0.73082 0.74402 0.75483 0.76567 0.77356 0.79168 0.79870 0.80208 0.80382 0.81807 0.83767 0.84242 0.84543 0.85503 0.87463 0.88647 0.90195 0.91136 0.91245 0.91605 0.93329 0.94140 0.94768 0.95045 0.96656 0.97404 0.97917 0.98845 0.99530 0.99590 1.00958 1.01839 1.02066 1.03658 1.04000 1.04904 1.06357 1.06784 1.07395 1.08788 1.09019 1.10101 1.10846 1.11086 1.12284 1.13128 1.13716 1.14472 1.16949 1.17994 1.18629 1.19518 1.20638 1.22006 1.22390 1.22650 1.24037 1.24533 1.25389 1.26773 1.27875 1.28189 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2.73898 2.74596 2.75902 2.77572 2.77983 2.79292 2.81174 2.81290 2.81959 2.82985 2.84276 2.86051 2.86452 2.87067 2.88322 2.89191 2.90026 2.90873 2.91792 2.92139 2.93516 2.94403 2.96989 2.98114 2.98640 2.99511 3.00249 3.00927 3.01528 3.02754 3.03271 3.04048 3.05401 3.06579 3.07315 3.08731 3.09059 3.09537 3.10355 3.11203 3.12128 3.13295 3.14100 3.14413 3.16639 3.17290 3.18496 3.18771 3.19525 3.19649 3.19884 3.21584 3.22612 3.24885 3.24998 3.25234 3.26144 3.27431 3.27585 3.28245 3.28616 3.30121 3.30296 3.31877 3.32229 3.32689 3.33900 3.34368 3.35867 3.36495 3.37315 3.38492 3.38781 3.39596 3.40164 3.41223 3.41929 3.42446 3.43722 3.45003 3.45711 3.47078 3.47821 3.47945 3.48618 3.49370 3.50941 3.51958 3.52843 3.54445 3.55216 3.55966 3.57224 3.57894 3.59353 3.60610 3.61179 3.61795 3.62681 3.63505 3.64763 3.64957 3.66002 3.67169 3.69754 3.70447 3.71105 3.72916 3.73949 3.74513 3.75246 3.75782 3.76853 3.77284 3.77819 3.79574 3.80404 3.82228 3.83020 3.83479 3.83731 3.84990 3.86293 3.87511 3.87786 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-744.5109572 S2=0.757979 S2-1=0. S2A=0.750045 RMSD=5.205e-09 Dipole=-3.6647672,-1.3593211,-0.4264759 Quadrupole=3.7963309,-0.9998007,-2.7965302,1.7715663,-4.4641788,1.5195473 PG=C01 [X(C9H12B1N4O2)] 0 -0.1801655679 2.6263245791 -0.5010308438 0 0.3091668179 1.677313498 -1.559059165 0 -0.0979578075 3.72273777 -0.5825878418 0 0.7846567613 2.0058771931 -2.4977749628 0 -0.5396227923 0.5358028799 0.1410133237 0 0.3706568673 -0.2491265103 1.2911572054 0 0.4009078476 -1.3224974625 1.0522230783 0 -0.1349893335 -0.1029206798 2.2604938169 0 1.7261901572 0.3155459501 1.3233436029 0 1.9131988787 1.2720206441 1.8159821161 0 2.8498475933 -0.1992829053 0.5690452035 0 2.5978177344 -1.3947323312 -0.01054341 0 3.9234792797 0.3597874061 0.4561184819 0 3.6242166042 -1.9097506818 -0.827514022 0 3.8433055933 -1.2287420824 -1.6640444315 0 4.5535192802 -2.0607572381 -0.2570893031 0 3.2618338134 -2.8698172612 -1.2147899473 0 -1.9892404376 -0.1514608208 0.0554059495 0 -3.6682821653 -1.5034521436 -0.559260555 0 -4.1437164214 -0.6664153221 0.4010889547 0 -4.158041116 -2.297264574 -1.1137148759 0 -5.1290884596 -0.5867669318 0.8484410915 0 -3.0881540924 0.1499746188 0.7570086994 0 -2.3444522201 -1.1610105364 -0.7472304545 0 -3.0949455469 0.9259678599 1.4113692891 0 -1.6866167247 -1.5393336069 -1.4228352117 0 0.0853925533 0.4571471319 -1.2631438771 0 -0.7240270966 2.0240995572 0.4830110886