Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 42 42 213 (5D, 7F) def2SVP 57 57 C1[X(C8H9BN2O)] C1[X(C8H9BN2O)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 150.9094 0 1 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3031,0,-.1057;3.4798,.6723,-.3736;3.4797,-.6723,-.3736;4.3195,1.3482,-.5343;4.3195,-1.3483,-.5342;2.234,1.1319,.1003;1.8962,1.9884,-.3242;2.234,-1.1319,.1003;1.8962,-1.9884,-.3242;-.9359,1.3081,.5014;-.9359,-1.3081,.5014;-2.2013,1.2668,.034;-.5145,2.3134,.6698;-2.2013,-1.2668,.034;-.5145,-2.3135,.6698;-2.916,0,-.2408;-2.8014,2.1637,-.173;-2.8015,-2.1637,-.1729;-.056,0,.8136;-4.065,0,-.678;.2798,0,2.0094; /usr/local/CompChem/Gaussian/g16/g16 Output=22_HAT_p.log chk=22_HAT_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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 1.48 1.48 1.6409 1.3446 1.0899 1.4098 1.0899 1.4098 1.0139 1.0139 1.3496 1.103 1.6071 1.3496 1.103 1.6071 1.4803 1.0988 1.4803 1.0988 1.2293 1.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 99.7845 116.2952 116.2952 128.3285 109.0269 121.8816 128.3284 109.0266 121.8811 105.0469 112.2227 115.4099 105.0479 112.2235 115.4095 116.0405 123.7571 120.2022 116.0398 123.7567 120.2033 122.9028 123.5291 113.5671 122.9033 123.5288 113.5668 117.6969 121.1515 121.1512 110.1613 110.1622 108.384 108.9704 109.5751 109.5754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 32.5223 158.6657 158.4407 -75.4158 -32.5223 -158.6665 -158.4407 75.4151 61.3252 -178.4284 -58.5512 178.4286 -61.325 58.5522 0.0055 170.0025 -169.9966 0.0004 -21.4921 -145.6367 167.7374 43.5927 21.4918 145.6381 -167.7423 -43.596 -179.7771 -0.1717 0.0501 179.6555 120.0717 -0.8908 -120.7756 -60.108 178.9295 59.0448 179.7767 0.1716 -0.049 -179.6541 -120.0717 0.8903 120.7748 60.1095 -178.9286 -59.044 0.904 -179.3269 -178.7371 1.032 -0.9046 179.3263 178.7363 -1.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 225 A 213 A 363 225 611.0297039355 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00261 0.00925 0.00985 0.01108 0.01124 0.01243 0.01448 0.01662 0.01895 0.02030 0.02049 0.02208 0.02407 0.02936 0.04509 0.04866 0.05980 0.06433 0.15829 0.15940 0.15968 0.15994 0.15999 0.15999 0.16005 0.16138 0.16194 0.19757 0.20697 0.21665 0.21995 0.22000 0.22856 0.23263 0.23625 0.24957 0.25000 0.30147 0.33101 0.33315 0.33356 0.33363 0.33816 0.33822 0.34129 0.34819 0.34851 0.40560 0.42469 0.45333 0.45876 0.49176 0.51748 0.55324 0.60581 0.91346 -4.82762882e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.53862 2.53862 3.04931 2.56355 2.05047 2.61165 2.05047 2.61165 1.91385 1.91385 2.53941 2.08269 3.03305 2.53941 2.08269 3.03305 2.80932 2.07102 2.80932 2.07102 2.30387 2.34194 1.82084 2.23076 2.23076 2.28607 1.85135 2.14574 2.28607 1.85135 2.14574 1.95062 2.12985 2.20249 1.95062 2.12984 2.20249 2.02635 2.13251 2.12369 2.02635 2.13251 2.12369 2.14744 2.14995 1.98575 2.14744 2.14996 1.98575 2.06250 2.11034 2.11034 1.92544 1.92544 1.80532 1.94353 1.92982 1.92982 -0.00461 3.11535 3.09578 -0.06745 0.00463 -3.11534 -3.09576 0.06745 0.51887 2.67349 -1.54541 -2.67326 -0.51864 1.54564 -0.00001 -3.13423 3.13425 0.00003 0.00293 -3.11594 3.13792 0.01906 -0.00297 3.11591 -3.13794 -0.01906 -3.12402 0.00788 -0.02003 3.11188 2.15131 0.00723 -2.14558 -1.02996 3.10914 0.95633 3.12401 -0.00789 0.02003 -3.11188 -2.15131 -0.00723 2.14558 1.02997 -3.10913 -0.95633 0.03103 -3.11275 -3.10171 0.03770 -0.03103 3.11275 3.10170 -0.03770 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00005 0.00008 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00006 0.00005 0.00002 -0.00007 0.00005 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00001 -0.00002 0.00006 0.00006 0.00008 0.00001 0.00015 0.00007 -0.00009 -0.00001 -0.00015 -0.00007 0.00000 -0.00009 -0.00005 0.00008 -0.00001 0.00004 0.00000 -0.00006 0.00005 -0.00001 -0.00005 0.00003 -0.00000 0.00007 0.00006 -0.00002 0.00001 -0.00008 0.00017 0.00011 0.00002 -0.00004 -0.00014 -0.00002 -0.00014 -0.00030 -0.00018 -0.00030 -0.00017 -0.00011 -0.00002 0.00004 0.00014 0.00002 0.00014 0.00030 0.00018 0.00030 -0.00001 0.00001 0.00005 0.00006 0.00001 -0.00001 -0.00004 -0.00006 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00008 -0.00010 0.00005 0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00008 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00009 -0.00005 -0.00003 0.00001 0.00006 0.00006 -0.00001 -0.00000 0.00004 0.00003 0.00004 0.00012 0.00011 0.00012 0.00001 -0.00004 0.00000 -0.00005 0.00009 0.00005 0.00008 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 -0.00004 -0.00000 -0.00008 -0.00004 0.00002 0.00006 0.00004 -0.00003 0.00002 -0.00000 0.00004 0.00000 0.00008 0.00004 -0.00002 -0.00006 -0.00004 0.00003 -0.00002 0.00001 0.00009 0.00009 0.00006 0.00005 -0.00009 -0.00009 -0.00006 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00008 -0.00008 0.00002 0.00001 0.00007 0.00007 -0.00001 -0.00005 0.00012 0.00009 -0.00003 0.00006 -0.00016 -0.00008 0.00004 -0.00006 -0.00001 0.00021 0.00010 0.00015 0.00001 -0.00010 0.00005 -0.00006 0.00005 0.00008 0.00008 0.00012 0.00006 -0.00003 -0.00004 -0.00013 0.00012 0.00011 -0.00007 -0.00008 -0.00012 0.00004 -0.00010 -0.00032 -0.00016 -0.00031 -0.00013 -0.00011 0.00007 0.00008 0.00012 -0.00004 0.00010 0.00033 0.00017 0.00031 0.00009 0.00010 0.00010 0.00011 -0.00009 -0.00010 -0.00010 -0.00011 2.53863 2.53863 3.04933 2.56358 2.05047 2.61163 2.05047 2.61163 1.91386 1.91386 2.53941 2.08268 3.03306 2.53941 2.08268 3.03306 2.80932 2.07102 2.80932 2.07102 2.30387 2.34197 1.82082 2.23078 2.23077 2.28606 1.85134 2.14576 2.28606 1.85134 2.14576 1.95063 2.12983 2.20249 1.95064 2.12983 2.20249 2.02635 2.13250 2.12370 2.02635 2.13250 2.12370 2.14744 2.14996 1.98575 2.14744 2.14996 1.98575 2.06250 2.11034 2.11034 1.92536 1.92536 1.80534 1.94354 1.92989 1.92989 -0.00462 3.11530 3.09590 -0.06736 0.00460 -3.11529 -3.09592 0.06738 0.51891 2.67343 -1.54542 -2.67306 -0.51854 1.54579 0.00001 -3.13433 3.13430 -0.00003 0.00297 -3.11586 3.13800 0.01917 -0.00291 3.11588 -3.13798 -0.01919 -3.12390 0.00799 -0.02009 3.11180 2.15119 0.00727 -2.14568 -1.03028 3.10898 0.95603 3.12389 -0.00800 0.02009 -3.11179 -2.15119 -0.00727 2.14569 1.03030 -3.10897 -0.95602 0.03111 -3.11266 -3.10161 0.03781 -0.03111 3.11266 3.10160 -0.03781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000692 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.778948e-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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 1.3434 1.3434 1.6136 1.3566 1.0851 1.382 1.0851 1.382 1.0128 1.0128 1.3438 1.1021 1.605 1.3438 1.1021 1.605 1.4866 1.0959 1.4866 1.0959 1.2192 1.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 104.3262 127.8134 127.8133 130.9823 106.0743 122.9421 130.9823 106.0743 122.9421 111.7622 122.0312 126.1935 111.7622 122.0311 126.1936 116.1013 122.1837 121.6788 116.1013 122.1838 121.6787 123.0395 123.1833 113.7751 123.0394 123.1834 113.7751 118.1723 120.9138 120.9138 110.3197 110.3197 103.4371 111.3561 110.5707 110.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 -0.2643 178.4964 177.3749 -3.8644 0.2652 -178.496 -177.374 3.8648 29.729 153.1799 -88.5455 -153.1668 -29.7159 88.5587 -0.0004 -179.5784 179.5795 0.0015 0.1678 -178.5303 179.7898 1.0918 -0.1703 178.5284 -179.7907 -1.092 -178.9932 0.4517 -1.1474 178.2976 123.2609 0.414 -122.9328 -59.0123 178.1407 54.794 178.9928 -0.452 1.1474 -178.2974 -123.2609 -0.414 122.9328 59.0128 -178.1403 -54.7935 1.7777 -178.3477 -177.7147 2.1599 -1.7777 178.3477 177.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0120715487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3031,0,-.1058;3.4797,.6723,-.3736;3.4797,-.6723,-.3736;4.3195,1.3483,-.5343;4.3195,-1.3483,-.5342;2.234,1.1319,.1003;1.8962,1.9884,-.3242;2.234,-1.1319,.1003;1.8962,-1.9884,-.3242;-.9359,1.3081,.5014;-.9359,-1.3082,.5014;-2.2013,1.2668,.034;-.5145,2.3134,.6698;-2.2013,-1.2668,.034;-.5145,-2.3134,.6698;-2.916,0,-.2408;-2.8014,2.1637,-.173;-2.8015,-2.1637,-.1729;-.056,0,.8136;-4.065,0,-.678;.2799,0,2.0094; 0.000000 2.293766 0.000000 2.293760 1.344611 0.000000 3.331681 1.089942 2.194020 0.000000 3.331680 2.194022 1.089944 2.696507 0.000000 1.479976 1.409844 2.243140 2.190626 3.302020 0.000000 2.086438 2.059669 3.096694 2.515269 4.129183 1.013857 0.000000 1.479953 2.243133 1.409841 3.302018 2.190620 2.263856 3.167148 0.000000 2.086428 3.096692 2.059662 4.129173 2.515269 3.167160 3.976825 1.013858 0.000000 2.663319 4.546210 4.917913 5.356688 5.979036 3.200084 3.027410 4.020364 4.423763 0.000000 2.663326 4.917926 4.546214 5.979048 5.356689 4.020389 4.423777 3.200083 3.027416 2.616286 0.000000 3.729014 5.726604 6.016704 6.546072 7.048625 4.437896 4.175942 5.042878 5.245413 1.349599 2.906920 0.000000 3.042581 4.442530 5.094836 5.074390 6.182693 3.045447 2.627759 4.444006 5.030435 1.102968 3.649893 2.084450 0.000000 3.729020 6.016716 5.726611 7.048628 6.546087 5.042898 5.245420 4.437896 4.175955 2.906908 1.349601 2.533641 4.008453 0.000000 3.042618 5.094882 4.442571 6.182741 5.074424 4.444061 5.030476 3.045490 2.627807 3.649900 1.102968 4.008464 4.626867 2.084444 0.000000 4.221347 6.432401 6.432398 7.365975 7.365984 5.284036 5.207527 5.284024 5.207529 2.486577 2.486586 1.480272 3.456668 1.480274 3.456669 0.000000 4.640433 6.458931 6.894659 7.176620 7.948124 5.147358 4.703334 6.024254 6.271397 2.160320 3.998570 1.098791 2.441892 3.488732 5.097532 2.167760 0.000000 4.640448 6.894684 6.458951 7.948137 7.176652 6.024284 6.271413 5.147372 4.703362 3.998558 2.160320 3.488730 5.097522 1.098792 2.441879 2.167758 4.327329 0.000000 1.640900 3.789886 3.789879 4.772869 4.772853 2.652265 3.009906 2.652246 3.009893 1.607128 1.607119 2.610510 2.362801 2.610500 2.362806 3.048173 3.632086 3.632076 0.000000 5.398520 7.580716 7.580713 8.493425 8.493437 6.447058 6.293991 6.447045 6.293991 3.590730 3.590735 2.363274 4.446842 2.363272 4.446835 1.229302 2.555977 2.555969 4.277428 0.000000 2.349644 4.045972 4.045968 4.960549 4.960517 2.957118 3.465798 2.957112 3.465795 2.337340 2.337336 3.415113 2.788782 3.415104 2.788790 3.908581 4.351836 4.351822 1.242059 5.108772 0.000000 C8H9BN2O 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 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:-1.3149,0,-.1231;-3.4909,-.6723,-.3961;-3.4909,.6723,-.3961;-4.3303,-1.3483,-.5587;-4.3303,1.3483,-.5587;-2.2463,-1.1319,.0808;-1.9074,-1.9884,-.3429;-2.2463,1.1319,.0808;-1.9074,1.9884,-.3429;.9227,-1.3081,.4894;.9227,1.3081,.4894;2.1892,-1.2668,.0249;.5009,-2.3134,.6568;2.1892,1.2668,.0249;.501,2.3134,.6568;2.9046,0,-.2482;2.7898,-2.1637,-.1806;2.7899,2.1637,-.1806;.0421,0,.7994;4.0545,0,-.6827;-.2966,0,1.9944; 2.6728211 0.4830161 0.4306354 -19.19707 -14.55846 -14.55840 -10.43449 -10.38979 -10.38908 -10.33973 -10.26868 -10.26862 -10.26793 -10.26791 -6.80047 -1.15336 -1.07801 -1.04075 -0.89688 -0.86443 -0.80869 -0.78358 -0.73789 -0.71551 -0.67900 -0.64569 -0.60640 -0.60378 -0.58702 -0.56286 -0.55858 -0.52815 -0.50313 -0.49696 -0.46937 -0.46606 -0.45945 -0.44589 -0.43830 -0.38851 -0.35705 -0.35679 -0.31837 -0.30681 -0.28908 -0.05085 0.03737 0.04113 0.09463 0.09778 0.13351 0.14022 0.15912 0.18198 0.19750 0.20918 0.21484 0.22059 0.23775 0.24648 0.25023 0.29538 0.30971 0.31201 0.31466 0.35170 0.35524 0.37518 0.38698 0.39161 0.40329 0.42289 0.46270 0.47703 0.48443 0.51282 0.51469 0.52065 0.52338 0.54405 0.56402 0.59160 0.59329 0.61227 0.61886 0.62680 0.63204 0.66038 0.66349 0.67542 0.69530 0.69559 0.72372 0.72589 0.74251 0.75280 0.76122 0.77212 0.77387 0.78891 0.79692 0.79879 0.80147 0.81103 0.83542 0.85371 0.86400 0.86986 0.89801 0.92220 0.93827 0.94106 0.96490 0.96567 0.99223 1.01148 1.02382 1.04813 1.11900 1.13253 1.14388 1.16704 1.17045 1.18124 1.21170 1.24204 1.28735 1.30994 1.33500 1.35008 1.36240 1.36947 1.39778 1.41073 1.47507 1.49905 1.52441 1.56643 1.57625 1.59127 1.59911 1.61169 1.66094 1.69643 1.69845 1.69933 1.73714 1.76040 1.82322 1.82420 1.83724 1.85363 1.87222 1.88195 1.89605 1.89659 1.90415 1.92414 1.93040 1.94736 1.95877 1.98666 2.00190 2.01068 2.01591 2.03494 2.04206 2.06510 2.08487 2.10170 2.15120 2.18138 2.18842 2.19534 2.21717 2.24998 2.25588 2.27762 2.30840 2.31074 2.38133 2.41875 2.43653 2.44997 2.49412 2.50176 2.50742 2.52193 2.59301 2.64740 2.66182 2.66863 2.70406 2.70856 2.75476 2.77745 2.80546 2.81993 2.85806 2.87355 2.87913 2.92240 2.92762 2.95740 2.99475 3.02391 3.04820 3.19904 3.26507 3.27448 3.27972 3.33135 3.45698 3.50144 3.55632 3.76969 1-A. -11.6828 0.0000 -2.0460 11.8606 -74.0280 -58.9973 -75.3883 -0.0000 9.3538 0.0001 -4.5568 10.4739 -5.9171 -0.0000 9.3538 0.0001 -185.3064 0.0001 -11.5722 -23.4410 0.0005 0.7926 -2.2128 -0.0001 -9.4620 -0.0003 -2741.7927 -459.1451 -181.2737 0.0003 142.6706 -0.0003 0.0001 -12.1442 0.0000 -436.6933 -493.1547 -119.5879 0.0017 10.0054 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3841,0,.3035;3.3662,.6783,-.5346;3.3662,-.6783,-.5347;4.1189,1.3899,-.8578;4.1188,-1.3899,-.858;2.1422,1.061,-.0195;1.813,2.0117,.0964;2.1421,-1.0609,-.0196;1.8128,-2.0116,.0961;-.8851,1.3256,.5725;-.8851,-1.3256,.5726;-2.0849,1.2754,-.0307;-.5,2.3321,.8032;-2.0849,-1.2755,-.0306;-.5,-2.3321,.8033;-2.7581,0,-.3913;-2.6615,2.1693,-.2943;-2.6615,-2.1694,-.2942;-.079,0,.984;-3.8338,0,-.9651;.1682,.0001,2.1984; 0.000000 2.256399 0.000000 2.256399 1.356574 0.000000 3.280181 1.085063 2.224492 0.000000 3.280181 2.224492 1.085063 2.779799 0.000000 1.343380 1.382025 2.188265 2.172160 3.258331 0.000000 2.067260 2.142135 3.169647 2.571871 4.218829 1.012767 0.000000 1.343379 2.188264 1.382025 3.258331 2.172160 2.121895 3.092369 0.000000 2.067259 3.169647 2.142136 4.218829 2.571873 3.092368 4.023311 1.012767 0.000000 2.641706 4.440542 4.828525 5.204797 5.870185 3.095982 2.824344 3.900018 4.317697 0.000000 2.641706 4.828541 4.440514 5.870215 5.204751 3.900062 4.317778 3.095922 2.824224 2.651119 0.000000 3.711052 5.506814 5.812484 6.259715 6.802496 4.232545 3.968796 4.829727 5.100259 1.343797 2.927195 0.000000 3.039473 4.412818 5.079393 4.998139 6.160098 3.045361 2.439718 4.378476 4.971673 1.102111 3.685115 2.079330 0.000000 3.711053 5.812522 5.506766 6.802566 6.259629 4.829816 5.100425 4.232441 3.968585 2.927196 1.343797 2.550879 4.027592 0.000000 3.039477 5.079399 4.412802 6.160110 4.998113 4.378497 4.971711 3.045333 2.439656 3.685115 1.102111 4.027592 4.664229 2.079330 0.000000 4.200022 6.163420 6.163367 7.031520 7.031424 5.027615 5.017895 5.027498 5.017671 2.488824 2.488824 1.486629 3.458981 1.486629 3.458981 0.000000 4.629270 6.214083 6.670830 6.848309 7.678458 4.937616 4.494291 5.795273 6.136155 2.149178 4.015139 1.095937 2.429604 3.502648 5.112691 2.173662 0.000000 4.629271 6.670872 6.214030 7.678537 6.848209 5.795368 6.136332 4.937504 4.494056 4.015139 2.149178 3.502648 5.112691 1.095938 2.429604 2.173662 4.338688 0.000000 1.613625 3.825698 3.825697 4.790259 4.790258 2.658282 2.900712 2.658280 2.900708 1.605022 1.605022 2.584471 2.376690 2.584471 2.376689 3.011427 3.606804 3.606804 0.000000 5.369853 7.244699 7.244635 8.073949 8.073830 6.142688 6.087663 6.142554 6.087402 3.579974 3.579973 2.357684 4.436178 2.357684 4.436178 1.219156 2.555447 2.555447 4.230475 0.000000 2.251458 4.261068 4.261105 5.184608 5.184672 3.152963 3.342168 3.153055 3.342333 2.347289 2.347288 3.416333 2.798500 3.416332 2.798497 3.907612 4.350424 4.350423 1.239302 5.101277 0.000000 C8H9BN2O 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 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:-1.374,0,.3099;-3.3467,-.6782,-.5502;-3.3466,.6783,-.5502;-4.0957,-1.3898,-.8818;-4.0956,1.39,-.8819;-2.1285,-1.0609,-.0215;-1.8006,-2.0117,.098;-2.1284,1.061,-.0216;-1.8003,2.0117,.0978;.892,-1.3256,.6041;.8921,1.3255,.6042;2.0985,-1.2754,.0143;.5044,-2.3322,.8305;2.0985,1.2754,.0145;.5045,2.3321,.8307;2.7756,0,-.3388;2.678,-2.1693,-.2429;2.678,2.1693,-.2427;.0815,-.0001,1.0066;3.8577,0,-.9005;-.1792,-.0001,2.2182; 2.4415474 0.5159184 0.4657291 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= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 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= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 1 -4.59635576e+00 1.87299918e-05 -8.04950721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 7 1 7 1 6 6 6 1 6 1 6 1 1 5 8 1 0.086037270 0.000001975 0.126690036 0.004486086 0.012568275 0.022182607 0.004490885 -0.012566780 0.022185832 -0.002042244 -0.000474464 -0.001616479 -0.002044056 0.000475386 -0.001620123 -0.031215703 -0.069437906 -0.080998415 -0.004011555 0.011492660 0.010252129 -0.031214990 0.069431600 -0.080996101 -0.004012373 -0.011491678 0.010253477 -0.002707812 0.005255398 -0.003499985 -0.002712551 -0.005257765 -0.003500667 0.004754264 0.003041317 0.002101258 -0.001221651 -0.000014653 0.000296919 0.004755044 -0.003041813 0.002101664 -0.001220391 0.000015252 0.000296909 -0.013668166 -0.000000492 -0.004584398 0.001749733 -0.000957967 0.001054414 0.001750138 0.000958240 0.001054082 -0.035703451 0.000003319 -0.018085284 0.013977169 0.000000215 0.004850378 0.009774356 -0.000000118 -0.008418254 0.126690036 0.028840396 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -519.280101184147 -519.280106241002 -0.000005056855 -519.280106660416 -0.000000419413 -519.280106679770 -0.000000019355 -519.280106685269 -0.000000005499 -519.280106685646 -0.000000000377 -519.280106685723 -0.000000000077 -519.280106685725 -0.000000000002 -519.280106686 8 5.139017149490e+02 -2.449027263164e+03 7.944356273109e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572757088 LenY= 1572706022 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2115.300S 2024-09-24T21:48:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H N H N H C C C H C H C H H B O H 0.205141 0.033500 0.033493 0.081676 0.081678 -0.176312 0.189612 -0.176301 0.189614 -0.028325 -0.028319 -0.104629 0.000266 -0.104632 0.000267 0.140722 0.011439 0.011440 -0.034286 -0.264535 -0.061507 -0.00000 -19.19844 -14.55103 -14.55102 -10.40057 -10.38492 -10.38427 -10.34144 -10.27071 -10.27065 -10.26874 -10.26872 -6.79183 -1.18605 -1.08499 -1.04624 -0.90940 -0.86589 -0.81301 -0.79778 -0.76048 -0.72054 -0.68309 -0.64738 -0.62882 -0.60468 -0.59454 -0.58216 -0.57327 -0.53739 -0.50948 -0.50057 -0.47467 -0.46374 -0.45114 -0.44917 -0.42642 -0.40115 -0.36253 -0.35014 -0.32164 -0.30657 -0.29058 0.03667 0.05537 0.05895 0.09804 0.09813 0.13137 0.14575 0.16019 0.18578 0.20610 0.21408 0.22324 0.24301 0.24487 0.25083 0.26078 0.27006 0.30316 0.30658 0.33067 0.35349 0.37208 0.39016 0.39371 0.39508 0.42076 0.44704 0.45227 0.49242 0.49354 0.51265 0.51825 0.51939 0.52074 0.54968 0.56455 0.59197 0.60084 0.60516 0.63343 0.63686 0.64303 0.67412 0.67716 0.68716 0.70292 0.72521 0.73072 0.73505 0.75101 0.75429 0.76811 0.77479 0.78651 0.79701 0.79746 0.80764 0.80962 0.81153 0.81336 0.83003 0.88203 0.88345 0.91780 0.92501 0.94029 0.94778 0.97563 0.98763 0.99365 1.02360 1.08233 1.09943 1.13986 1.15549 1.17782 1.20763 1.20912 1.23864 1.25713 1.27908 1.31724 1.33443 1.33685 1.34019 1.34593 1.36984 1.38843 1.39961 1.42687 1.48195 1.53463 1.53706 1.57443 1.58735 1.61560 1.63231 1.64130 1.67999 1.69640 1.75144 1.76537 1.77548 1.81923 1.83093 1.85354 1.86775 1.87119 1.87262 1.89560 1.89806 1.93643 1.95068 1.95392 1.95752 1.97947 1.98165 2.01484 2.01713 2.06645 2.06869 2.08541 2.09503 2.12746 2.15056 2.17386 2.18555 2.19200 2.21565 2.21598 2.26709 2.29846 2.31251 2.34652 2.40476 2.40911 2.42126 2.42606 2.46467 2.49920 2.51114 2.51449 2.53616 2.60912 2.63893 2.70730 2.72020 2.74646 2.76404 2.78118 2.78315 2.79473 2.82019 2.85493 2.87825 2.88484 2.91280 2.95136 2.95325 2.99686 3.01662 3.09410 3.15703 3.26928 3.27512 3.38055 3.47062 3.56595 3.58857 3.67662 3.77669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H N H N H C C C H C H C H H B O H 0.232101 0.045957 0.045957 0.073379 0.073379 -0.136922 0.179900 -0.136923 0.179898 -0.034295 -0.034315 -0.104129 0.000174 -0.104123 0.000179 0.137328 0.010710 0.010710 -0.126573 -0.255127 -0.057267 -0.00000 -4.38261277e+00 2.08963576e-05 -3.40008936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.1395 0.0001 -0.8642 11.1730 -73.2425 -57.0230 -76.7582 0.0003 8.4500 -0.0004 -4.2346 11.9849 -7.7503 0.0003 8.4500 -0.0004 -155.0285 0.0007 -16.5390 -25.7083 -0.0028 2.4282 -7.7951 0.0008 -4.6974 0.0023 -2516.0462 -444.6249 -249.4362 0.0054 167.2185 0.0030 -0.0028 -11.1973 -0.0003 -399.2490 -462.6457 -127.2738 -0.0029 1.1347 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -519.2801067 8.417E-9 7.863E-6 -3.0089177,8.9105042,-5.9015864,0.0002869,-6.2517121,0.0006373 C01 [X(C8H9B1N2O1)] 4.3861236 0.0000223 -0.2912402 -0.000010996 -0.000000181 0.000014422 -0.000007464 0.000022672 0.000000491 -0.000009706 -0.000022624 -0.000004897 0.000002864 -0.000002303 0.000001108 0.000002619 0.000002315 0.000000543 0.000013134 -0.000010631 -0.000009676 -0.000002357 0.000003322 -0.000000153 0.000014347 0.000010870 -0.000006588 -0.000002465 -0.000003375 0.000000268 0.000013308 0.000003125 -0.000014086 0.000013469 -0.000002968 -0.000014023 -0.000000437 -0.000000189 0.000002139 -0.000004734 -0.000001303 0.000004086 -0.000000379 -0.000000018 0.000002102 -0.000004726 0.000001228 0.000004232 -0.000001342 0.000000253 0.000009424 -0.000000735 -0.000000039 0.000001823 -0.000000773 0.000000045 0.000001833 -0.000022234 -0.000000252 0.000002728 0.000002465 -0.000000062 -0.000002413 0.000006140 0.000000116 0.000006637 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3841,0,.3035;3.3662,.6783,-.5346;3.3662,-.6783,-.5347;4.1189,1.3899,-.8578;4.1188,-1.3899,-.858;2.1422,1.061,-.0195;1.813,2.0117,.0964;2.1421,-1.0609,-.0196;1.8128,-2.0116,.0961;-.8851,1.3256,.5725;-.8851,-1.3256,.5726;-2.0849,1.2754,-.0307;-.5,2.3321,.8032;-2.0849,-1.2755,-.0306;-.5,-2.3321,.8033;-2.7581,0,-.3913;-2.6615,2.1693,-.2943;-2.6615,-2.1694,-.2942;-.079,0,.984;-3.8338,0,-.9651;.1682,.0001,2.1984; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 57 C1[X(C8H9BN2O)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3841,0,.3035;3.3662,.6783,-.5346;3.3662,-.6783,-.5347;4.1189,1.3899,-.8578;4.1188,-1.3899,-.858;2.1422,1.061,-.0195;1.813,2.0117,.0964;2.1421,-1.0609,-.0196;1.8128,-2.0116,.0961;-.8851,1.3256,.5725;-.8851,-1.3256,.5726;-2.0849,1.2754,-.0307;-.5,2.3321,.8032;-2.0849,-1.2755,-.0306;-.5,-2.3321,.8033;-2.7581,0,-.3913;-2.6615,2.1693,-.2943;-2.6615,-2.1694,-.2942;-.079,0,.984;-3.8338,0,-.9651;.1682,.0001,2.1984; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_HAT_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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 1.3434 1.3434 1.6136 1.3566 1.0851 1.382 1.0851 1.382 1.0128 1.0128 1.3438 1.1021 1.605 1.3438 1.1021 1.605 1.4866 1.0959 1.4866 1.0959 1.2192 1.2393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 104.3262 127.8134 127.8133 130.9823 106.0743 122.9421 130.9823 106.0743 122.9421 111.7622 122.0312 126.1935 111.7622 122.0311 126.1936 116.1013 122.1837 121.6788 116.1013 122.1838 121.6787 123.0395 123.1833 113.7751 123.0394 123.1834 113.7751 118.1723 120.9138 120.9138 110.3197 110.3197 103.4371 111.3561 110.5707 110.5707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 -0.2643 178.4964 177.3749 -3.8644 0.2652 -178.496 -177.374 3.8648 29.729 153.1799 -88.5455 -153.1668 -29.7159 88.5587 -0.0004 -179.5784 179.5795 0.0015 0.1678 -178.5303 179.7898 1.0918 -0.1703 178.5284 -179.7907 -1.092 -178.9932 0.4517 -1.1474 178.2976 123.2609 0.414 -122.9328 -59.0123 178.1407 54.794 178.9928 -0.452 1.1474 -178.2974 -123.2609 -0.414 122.9328 59.0128 -178.1403 -54.7935 1.7777 -178.3477 -177.7147 2.1599 -1.7777 178.3477 177.7145 -2.1601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00160 0.00252 0.00704 0.00893 0.00902 0.00976 0.01278 0.01328 0.01509 0.01926 0.02045 0.02173 0.02246 0.03367 0.04046 0.04184 0.04541 0.04885 0.05589 0.09137 0.09863 0.10229 0.10534 0.10660 0.10664 0.10927 0.11369 0.11664 0.12904 0.14524 0.15092 0.18796 0.19858 0.20546 0.22017 0.22402 0.23243 0.23800 0.26283 0.29173 0.32052 0.33873 0.33981 0.35573 0.35709 0.36515 0.38466 0.38573 0.42751 0.46395 0.47329 0.48361 0.48423 0.55552 0.60407 0.62280 0.87205 Angle between quadratic step and forces= 65.71 degrees. 1 2 0.00018922 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.53862 2.53862 3.04931 2.56355 2.05047 2.61165 2.05047 2.61165 1.91385 1.91385 2.53941 2.08269 3.03305 2.53941 2.08269 3.03305 2.80932 2.07102 2.80932 2.07102 2.30387 2.34194 1.82084 2.23076 2.23076 2.28607 1.85135 2.14574 2.28607 1.85135 2.14574 1.95062 2.12985 2.20249 1.95062 2.12984 2.20249 2.02635 2.13251 2.12369 2.02635 2.13251 2.12369 2.14744 2.14995 1.98575 2.14744 2.14996 1.98575 2.06250 2.11034 2.11034 1.92544 1.92544 1.80532 1.94353 1.92982 1.92982 -0.00461 3.11535 3.09578 -0.06745 0.00463 -3.11534 -3.09576 0.06745 0.51887 2.67349 -1.54541 -2.67326 -0.51864 1.54564 -0.00001 -3.13423 3.13425 0.00003 0.00293 -3.11594 3.13792 0.01906 -0.00297 3.11591 -3.13794 -0.01906 -3.12402 0.00788 -0.02003 3.11188 2.15131 0.00723 -2.14558 -1.02996 3.10914 0.95633 3.12401 -0.00789 0.02003 -3.11188 -2.15131 -0.00723 2.14558 1.02997 -3.10913 -0.95633 0.03103 -3.11275 -3.10171 0.03770 -0.03103 3.11275 3.10170 -0.03770 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00003 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00008 -0.00007 0.00001 0.00003 0.00006 0.00005 -0.00001 -0.00004 0.00017 0.00013 -0.00001 0.00006 -0.00018 -0.00011 0.00004 -0.00003 0.00001 0.00026 0.00019 0.00022 0.00001 -0.00012 0.00010 -0.00003 0.00002 0.00006 0.00011 0.00014 0.00002 -0.00005 -0.00009 -0.00017 0.00007 0.00009 -0.00010 -0.00008 -0.00010 0.00003 -0.00010 -0.00028 -0.00015 -0.00028 -0.00009 -0.00010 0.00010 0.00008 0.00010 -0.00003 0.00010 0.00029 0.00016 0.00029 0.00016 0.00019 0.00014 0.00017 -0.00016 -0.00019 -0.00014 -0.00018 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00008 -0.00007 0.00001 0.00003 0.00006 0.00005 -0.00001 -0.00004 0.00017 0.00013 -0.00001 0.00006 -0.00018 -0.00011 0.00004 -0.00003 0.00001 0.00026 0.00019 0.00022 0.00001 -0.00012 0.00010 -0.00003 0.00002 0.00006 0.00011 0.00014 0.00002 -0.00005 -0.00009 -0.00017 0.00007 0.00009 -0.00010 -0.00008 -0.00010 0.00003 -0.00010 -0.00028 -0.00015 -0.00028 -0.00009 -0.00010 0.00010 0.00008 0.00010 -0.00003 0.00010 0.00029 0.00016 0.00029 0.00016 0.00019 0.00014 0.00017 -0.00016 -0.00019 -0.00014 -0.00018 2.53863 2.53863 3.04934 2.56359 2.05047 2.61162 2.05047 2.61162 1.91386 1.91386 2.53941 2.08268 3.03305 2.53941 2.08268 3.03305 2.80932 2.07102 2.80932 2.07102 2.30387 2.34197 1.82081 2.23078 2.23078 2.28604 1.85134 2.14578 2.28604 1.85134 2.14578 1.95064 2.12983 2.20249 1.95064 2.12982 2.20250 2.02635 2.13249 2.12372 2.02635 2.13249 2.12371 2.14744 2.14996 1.98575 2.14744 2.14996 1.98575 2.06251 2.11034 2.11034 1.92536 1.92537 1.80533 1.94356 1.92988 1.92988 -0.00462 3.11531 3.09594 -0.06731 0.00462 -3.11528 -3.09594 0.06734 0.51891 2.67347 -1.54540 -2.67301 -0.51845 1.54586 -0.00000 -3.13436 3.13435 -0.00000 0.00295 -3.11588 3.13803 0.01920 -0.00295 3.11586 -3.13803 -0.01923 -3.12395 0.00798 -0.02012 3.11180 2.15121 0.00726 -2.14568 -1.03024 3.10899 0.95606 3.12393 -0.00799 0.02012 -3.11179 -2.15121 -0.00726 2.14568 1.03026 -3.10897 -0.95603 0.03118 -3.11256 -3.10157 0.03787 -0.03118 3.11256 3.10156 -0.03788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000851 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.659024e-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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 1.3434 1.3434 1.6136 1.3566 1.0851 1.382 1.0851 1.382 1.0128 1.0128 1.3438 1.1021 1.605 1.3438 1.1021 1.605 1.4866 1.0959 1.4866 1.0959 1.2192 1.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 104.3262 127.8134 127.8133 130.9823 106.0743 122.9421 130.9823 106.0743 122.9421 111.7622 122.0312 126.1935 111.7622 122.0311 126.1936 116.1013 122.1837 121.6788 116.1013 122.1838 121.6787 123.0395 123.1833 113.7751 123.0394 123.1834 113.7751 118.1723 120.9138 120.9138 110.3197 110.3197 103.4371 111.3561 110.5707 110.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 -0.2643 178.4964 177.3749 -3.8644 0.2652 -178.496 -177.374 3.8648 29.729 153.1799 -88.5455 -153.1668 -29.7159 88.5587 -0.0004 -179.5784 179.5795 0.0015 0.1678 -178.5303 179.7898 1.0918 -0.1703 178.5284 -179.7907 -1.092 -178.9932 0.4517 -1.1474 178.2976 123.2609 0.414 -122.9328 -59.0123 178.1407 54.794 178.9928 -0.452 1.1474 -178.2974 -123.2609 -0.414 122.9328 59.0128 -178.1403 -54.7935 1.7777 -178.3477 -177.7147 2.1599 -1.7777 178.3477 177.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 225 A 213 A 213 363 225 42 42 621.4220877707 21 21 21 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 -0.0122735524 0.000000 2.256399 0.000000 2.256399 1.356574 0.000000 3.280181 1.085063 2.224492 0.000000 3.280181 2.224492 1.085063 2.779799 0.000000 1.343380 1.382025 2.188265 2.172160 3.258331 0.000000 2.067260 2.142135 3.169647 2.571871 4.218829 1.012767 0.000000 1.343379 2.188264 1.382025 3.258331 2.172160 2.121895 3.092369 0.000000 2.067259 3.169647 2.142136 4.218829 2.571873 3.092368 4.023311 1.012767 0.000000 2.641706 4.440542 4.828525 5.204797 5.870185 3.095982 2.824344 3.900018 4.317697 0.000000 2.641706 4.828541 4.440514 5.870215 5.204751 3.900062 4.317778 3.095922 2.824224 2.651119 0.000000 3.711052 5.506814 5.812484 6.259715 6.802496 4.232545 3.968796 4.829727 5.100259 1.343797 2.927195 0.000000 3.039473 4.412818 5.079393 4.998139 6.160098 3.045361 2.439718 4.378476 4.971673 1.102111 3.685115 2.079330 0.000000 3.711053 5.812522 5.506766 6.802566 6.259629 4.829816 5.100425 4.232441 3.968585 2.927196 1.343797 2.550879 4.027592 0.000000 3.039477 5.079399 4.412802 6.160110 4.998113 4.378497 4.971711 3.045333 2.439656 3.685115 1.102111 4.027592 4.664229 2.079330 0.000000 4.200022 6.163420 6.163367 7.031520 7.031424 5.027615 5.017895 5.027498 5.017671 2.488824 2.488824 1.486629 3.458981 1.486629 3.458981 0.000000 4.629270 6.214083 6.670830 6.848309 7.678458 4.937616 4.494291 5.795273 6.136155 2.149178 4.015139 1.095937 2.429604 3.502648 5.112691 2.173662 0.000000 4.629271 6.670872 6.214030 7.678537 6.848209 5.795368 6.136332 4.937504 4.494056 4.015139 2.149178 3.502648 5.112691 1.095938 2.429604 2.173662 4.338688 0.000000 1.613625 3.825698 3.825697 4.790259 4.790258 2.658282 2.900712 2.658280 2.900708 1.605022 1.605022 2.584471 2.376690 2.584471 2.376689 3.011427 3.606804 3.606804 0.000000 5.369853 7.244699 7.244635 8.073949 8.073830 6.142688 6.087663 6.142554 6.087402 3.579974 3.579973 2.357684 4.436178 2.357684 4.436178 1.219156 2.555447 2.555447 4.230475 0.000000 2.251458 4.261068 4.261105 5.184608 5.184672 3.152963 3.342168 3.153055 3.342333 2.347289 2.347288 3.416333 2.798500 3.416332 2.798497 3.907612 4.350424 4.350423 1.239302 5.101277 0.000000 C8H9BN2O 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 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:-1.374,0,.3099;-3.3467,-.6782,-.5502;-3.3466,.6783,-.5502;-4.0957,-1.3898,-.8818;-4.0956,1.39,-.8819;-2.1285,-1.0609,-.0215;-1.8006,-2.0117,.098;-2.1284,1.061,-.0216;-1.8003,2.0117,.0978;.892,-1.3256,.6041;.8921,1.3255,.6042;2.0985,-1.2754,.0143;.5044,-2.3322,.8305;2.0985,1.2754,.0145;.5045,2.3321,.8307;2.7756,0,-.3388;2.678,-2.1693,-.2429;2.678,2.1693,-.2427;.0815,-.0001,1.0066;3.8577,0,-.9005;-.1792,-.0001,2.2182; 2.4415474 0.5159184 0.4657291 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= 224 224 224 224 224 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -519.280106685713 -519.280106686 1 5.139017168917e+02 -2.449027270681e+03 7.944356328851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572757088 LenY= 1572706022 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6280 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=537003632. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 7.69D+01 5.03D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 9.16D+00 6.22D-01. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 4.58D-01 1.39D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 7.34D-03 1.34D-02. 63 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 6.56D-05 1.04D-03. 63 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 3.41D-07 6.86D-05. 63 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.71D-09 5.48D-06. 22 vectors produced by pass 7 Test12= 1.09D-14 1.52D-09 XBig12= 7.31D-12 3.18D-07. 3 vectors produced by pass 8 Test12= 1.09D-14 1.52D-09 XBig12= 2.99D-14 2.21D-08. 1 vectors produced by pass 9 Test12= 1.09D-14 1.52D-09 XBig12= 1.39D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 467 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.211 0.001 104.457 -9.829 -0.001 73.906 156.981 0.002 120.925 -18.803 -0.001 93.129 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT905.800S 2024-09-24T21:49:51.000 -19.19844 -14.55103 -14.55102 -10.40057 -10.38492 -10.38427 -10.34144 -10.27071 -10.27065 -10.26874 -10.26872 -6.79183 -1.18605 -1.08500 -1.04624 -0.90940 -0.86589 -0.81301 -0.79778 -0.76048 -0.72054 -0.68309 -0.64738 -0.62882 -0.60468 -0.59454 -0.58216 -0.57327 -0.53739 -0.50948 -0.50057 -0.47467 -0.46374 -0.45114 -0.44917 -0.42642 -0.40115 -0.36253 -0.35014 -0.32164 -0.30657 -0.29058 0.03667 0.05537 0.05895 0.09804 0.09813 0.13137 0.14575 0.16019 0.18578 0.20610 0.21408 0.22324 0.24301 0.24487 0.25083 0.26078 0.27006 0.30316 0.30658 0.33067 0.35349 0.37208 0.39016 0.39371 0.39508 0.42076 0.44704 0.45227 0.49242 0.49354 0.51265 0.51825 0.51939 0.52074 0.54968 0.56455 0.59197 0.60084 0.60516 0.63343 0.63686 0.64303 0.67412 0.67716 0.68716 0.70292 0.72521 0.73072 0.73505 0.75101 0.75429 0.76811 0.77479 0.78651 0.79701 0.79746 0.80764 0.80962 0.81153 0.81336 0.83003 0.88203 0.88345 0.91780 0.92501 0.94029 0.94778 0.97563 0.98763 0.99365 1.02360 1.08233 1.09943 1.13986 1.15549 1.17782 1.20763 1.20912 1.23864 1.25713 1.27908 1.31724 1.33443 1.33685 1.34019 1.34593 1.36984 1.38843 1.39961 1.42687 1.48195 1.53463 1.53706 1.57443 1.58735 1.61560 1.63231 1.64129 1.67999 1.69640 1.75144 1.76537 1.77548 1.81923 1.83093 1.85354 1.86775 1.87119 1.87262 1.89560 1.89806 1.93643 1.95068 1.95392 1.95752 1.97947 1.98165 2.01484 2.01713 2.06645 2.06869 2.08541 2.09503 2.12746 2.15056 2.17386 2.18555 2.19200 2.21565 2.21598 2.26709 2.29846 2.31251 2.34652 2.40476 2.40911 2.42126 2.42606 2.46467 2.49920 2.51114 2.51449 2.53616 2.60912 2.63893 2.70730 2.72020 2.74646 2.76404 2.78118 2.78315 2.79473 2.82019 2.85493 2.87825 2.88484 2.91280 2.95136 2.95325 2.99686 3.01662 3.09410 3.15703 3.26928 3.27512 3.38055 3.47062 3.56595 3.58857 3.67662 3.77669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H N H N H C C C H C H C H H B O H 0.232101 0.045957 0.045957 0.073379 0.073379 -0.136922 0.179900 -0.136923 0.179898 -0.034295 -0.034315 -0.104128 0.000174 -0.104122 0.000179 0.137328 0.010710 0.010710 -0.126573 -0.255128 -0.057267 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 10 11 12 14 16 19 20 C C C N N C C C C C B O 0.232101 0.119336 0.119336 0.042978 0.042975 -0.034121 -0.034136 -0.093418 -0.093412 0.137328 -0.183840 -0.255128 -0.00000 -4.38261272e+00 2.08803415e-05 -3.40008891e-01 1.52211009e+02 9.83586260e-04 1.04457029e+02 -9.82891325e+00 -5.22013211e-04 7.39062665e+01 -41.3069 -12.8710 -2.4798 -0.0009 0.0007 0.0008 13.2137 37.7885 112.7308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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-0.0000045 -0.0516627 -0.0000103 -0.0825108 -0.0000085 -0.077971 -0.0000071 -0.3607717 151.9826806|0.0010942|104.4570287|10.6974098|0.0013901|74.1345947 -0.000010964 -0.000000180 0.000014395 -0.000007489 0.000022718 0.000000506 -0.000009730 -0.000022669 -0.000004882 0.000002887 -0.000002288 0.000001105 0.000002643 0.000002299 0.000000540 0.000013094 -0.000010658 -0.000009664 -0.000002346 0.000003309 -0.000000157 0.000014305 0.000010897 -0.000006574 -0.000002454 -0.000003363 0.000000264 0.000013255 0.000003111 -0.000014101 0.000013417 -0.000002954 -0.000014038 -0.000000517 -0.000000213 0.000002086 -0.000004726 -0.000001289 0.000004093 -0.000000462 0.000000005 0.000002051 -0.000004717 0.000001214 0.000004239 -0.000001040 0.000000253 0.000009546 -0.000000705 -0.000000060 0.000001834 -0.000000743 0.000000066 0.000001844 -0.000022190 -0.000000251 0.000002731 0.000002333 -0.000000062 -0.000002457 0.000006147 0.000000116 0.000006640 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3841,0,.3035;3.3662,.6783,-.5346;3.3662,-.6783,-.5347;4.1189,1.3899,-.8578;4.1188,-1.3899,-.858;2.1422,1.061,-.0195;1.813,2.0117,.0964;2.1421,-1.0609,-.0196;1.8128,-2.0116,.0961;-.8851,1.3256,.5725;-.8851,-1.3256,.5726;-2.0849,1.2754,-.0307;-.5,2.3321,.8032;-2.0849,-1.2755,-.0306;-.5,-2.3321,.8033;-2.7581,0,-.3913;-2.6615,2.1693,-.2943;-2.6615,-2.1694,-.2942;-.079,0,.984;-3.8338,0,-.9651;.1682,.0001,2.1984; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C8H9BN2O)] RwB97XD def2TZVPP SP #pwB97xD/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 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:1.3841,0,.3035;3.3662,.6783,-.5346;3.3662,-.6783,-.5347;4.1189,1.3899,-.8578;4.1188,-1.3899,-.858;2.1422,1.061,-.0195;1.813,2.0117,.0964;2.1421,-1.0609,-.0196;1.8128,-2.0116,.0961;-.8851,1.3256,.5725;-.8851,-1.3256,.5726;-2.0849,1.2754,-.0307;-.5,2.3321,.8032;-2.0849,-1.2755,-.0306;-.5,-2.3321,.8033;-2.7581,0,-.3913;-2.6615,2.1693,-.2943;-2.6615,-2.1694,-.2942;-.079,0,.984;-3.8338,0,-.9651;.1682,.0001,2.1984; chk=22_HAT_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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 498 A 498 765 567 42 42 621.4220877707 21 21 21 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 -0.0122735524 0.000000 2.256399 0.000000 2.256399 1.356574 0.000000 3.280181 1.085063 2.224492 0.000000 3.280181 2.224492 1.085063 2.779799 0.000000 1.343380 1.382025 2.188265 2.172160 3.258331 0.000000 2.067260 2.142135 3.169647 2.571871 4.218829 1.012767 0.000000 1.343379 2.188264 1.382025 3.258331 2.172160 2.121895 3.092369 0.000000 2.067259 3.169647 2.142136 4.218829 2.571873 3.092368 4.023311 1.012767 0.000000 2.641706 4.440542 4.828525 5.204797 5.870185 3.095982 2.824344 3.900018 4.317697 0.000000 2.641706 4.828541 4.440514 5.870215 5.204751 3.900062 4.317778 3.095922 2.824224 2.651119 0.000000 3.711052 5.506814 5.812484 6.259715 6.802496 4.232545 3.968796 4.829727 5.100259 1.343797 2.927195 0.000000 3.039473 4.412818 5.079393 4.998139 6.160098 3.045361 2.439718 4.378476 4.971673 1.102111 3.685115 2.079330 0.000000 3.711053 5.812522 5.506766 6.802566 6.259629 4.829816 5.100425 4.232441 3.968585 2.927196 1.343797 2.550879 4.027592 0.000000 3.039477 5.079399 4.412802 6.160110 4.998113 4.378497 4.971711 3.045333 2.439656 3.685115 1.102111 4.027592 4.664229 2.079330 0.000000 4.200022 6.163420 6.163367 7.031520 7.031424 5.027615 5.017895 5.027498 5.017671 2.488824 2.488824 1.486629 3.458981 1.486629 3.458981 0.000000 4.629270 6.214083 6.670830 6.848309 7.678458 4.937616 4.494291 5.795273 6.136155 2.149178 4.015139 1.095937 2.429604 3.502648 5.112691 2.173662 0.000000 4.629271 6.670872 6.214030 7.678537 6.848209 5.795368 6.136332 4.937504 4.494056 4.015139 2.149178 3.502648 5.112691 1.095938 2.429604 2.173662 4.338688 0.000000 1.613625 3.825698 3.825697 4.790259 4.790258 2.658282 2.900712 2.658280 2.900708 1.605022 1.605022 2.584471 2.376690 2.584471 2.376689 3.011427 3.606804 3.606804 0.000000 5.369853 7.244699 7.244635 8.073949 8.073830 6.142688 6.087663 6.142554 6.087402 3.579974 3.579973 2.357684 4.436178 2.357684 4.436178 1.219156 2.555447 2.555447 4.230475 0.000000 2.251458 4.261068 4.261105 5.184608 5.184672 3.152963 3.342168 3.153055 3.342333 2.347289 2.347288 3.416333 2.798500 3.416332 2.798497 3.907612 4.350424 4.350423 1.239302 5.101277 0.000000 C8H9BN2O 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 0 150.9094 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20/E:(1,2)(3,4)(5,6)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,12.1/rA:21nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1H/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;/rC:-1.374,0,.3099;-3.3467,-.6782,-.5502;-3.3466,.6783,-.5502;-4.0957,-1.3898,-.8818;-4.0956,1.39,-.8819;-2.1285,-1.0609,-.0215;-1.8006,-2.0117,.098;-2.1284,1.061,-.0216;-1.8003,2.0117,.0978;.892,-1.3256,.6041;.8921,1.3255,.6042;2.0985,-1.2754,.0143;.5044,-2.3322,.8305;2.0985,1.2754,.0145;.5045,2.3321,.8307;2.7756,0,-.3388;2.678,-2.1693,-.2429;2.678,2.1693,-.2427;.0815,-.0001,1.0066;3.8577,0,-.9005;-.1792,-.0001,2.2182; 2.4415474 0.5159184 0.4657291 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= 562 562 562 562 562 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -519.580132867388 -519.645222275565 -0.065089408177 -519.846634972300 -0.201412696736 -519.847179368283 -0.000544395983 -519.847213856907 -0.000034488624 -519.847220537563 -0.000006680656 -519.847221026458 -0.000000488895 -519.847221174782 -0.000000148324 -519.847221186572 -0.000000011790 -519.847221188063 -0.000000001492 -519.847221188482 -0.000000000419 -519.847221188526 -0.000000000044 -519.847221189 12 5.171178599055e+02 -2.453237119698e+03 7.948622243861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572208832 LenY= 1571886776 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. PT1564S 2024-09-24T21:52:07.000 -19.19508 -14.53897 -14.53895 -10.39016 -10.37222 -10.37146 -10.33483 -10.26149 -10.26148 -10.26063 -10.26062 -6.78375 -1.19173 -1.10213 -1.05501 -0.91522 -0.87664 -0.82410 -0.80005 -0.76262 -0.72773 -0.68855 -0.65505 -0.62625 -0.60984 -0.59411 -0.58161 -0.57131 -0.54195 -0.51797 -0.50386 -0.47805 -0.46757 -0.45421 -0.44999 -0.43064 -0.40306 -0.36605 -0.35174 -0.32485 -0.31219 -0.29738 0.02972 0.04889 0.05210 0.07621 0.08688 0.10081 0.11750 0.13240 0.14216 0.14895 0.15391 0.17995 0.18541 0.19548 0.19797 0.20239 0.21892 0.22092 0.23070 0.25145 0.25556 0.25861 0.27740 0.28070 0.29240 0.30464 0.31087 0.32286 0.32921 0.32942 0.34713 0.35294 0.36199 0.36764 0.39428 0.40303 0.41280 0.41360 0.41741 0.41879 0.42832 0.43637 0.44706 0.44717 0.45776 0.46189 0.46945 0.46993 0.47562 0.48923 0.49438 0.49583 0.49983 0.50715 0.51183 0.52349 0.53052 0.54574 0.54748 0.56388 0.56641 0.56966 0.57607 0.57707 0.58797 0.60496 0.60737 0.62908 0.63785 0.65865 0.67052 0.68165 0.68202 0.68647 0.70896 0.72148 0.72362 0.72672 0.74000 0.74196 0.75906 0.77820 0.78899 0.79510 0.80931 0.82462 0.84080 0.84365 0.85150 0.87809 0.88352 0.89619 0.91865 0.92537 0.93343 0.96101 0.96162 0.96305 0.97611 0.98654 0.98951 1.00148 1.01800 1.03577 1.05760 1.06289 1.06317 1.07540 1.08581 1.09306 1.10142 1.11142 1.12298 1.14403 1.14542 1.15444 1.17218 1.18437 1.20349 1.22088 1.22097 1.24559 1.24727 1.25438 1.26702 1.28290 1.30048 1.32530 1.33095 1.33487 1.33900 1.35045 1.35272 1.36143 1.37572 1.39265 1.40796 1.41230 1.41832 1.43438 1.43925 1.44280 1.46186 1.46560 1.48021 1.50833 1.52003 1.53211 1.53725 1.53958 1.54950 1.55070 1.56644 1.57048 1.58976 1.59467 1.61326 1.64312 1.66523 1.66565 1.68682 1.71215 1.72404 1.73686 1.75250 1.76310 1.78044 1.78326 1.79462 1.79576 1.80955 1.81923 1.83188 1.84717 1.87842 1.88086 1.89477 1.92128 1.93176 1.93234 1.96543 1.99931 2.00587 2.03408 2.03464 2.05397 2.07932 2.08352 2.11458 2.12134 2.14636 2.17653 2.18249 2.20493 2.24824 2.24963 2.25574 2.26676 2.27501 2.27796 2.31023 2.31575 2.32453 2.35839 2.39167 2.39395 2.40571 2.40724 2.45461 2.46569 2.50465 2.52291 2.55671 2.56979 2.57533 2.58443 2.59661 2.61725 2.64197 2.67487 2.68647 2.68859 2.71427 2.73941 2.74744 2.76553 2.77129 2.82563 2.83156 2.84498 2.84813 2.87081 2.88297 2.90089 2.92316 2.93550 2.95433 2.95745 2.96910 2.97638 2.98549 2.98929 3.01207 3.01701 3.02659 3.03409 3.05120 3.06961 3.07006 3.09729 3.09864 3.10835 3.10841 3.12044 3.13984 3.14199 3.15708 3.16643 3.17217 3.17559 3.18056 3.18908 3.19251 3.20911 3.22820 3.25153 3.26042 3.27022 3.28166 3.28769 3.31300 3.32721 3.33783 3.34884 3.35657 3.38549 3.38715 3.41264 3.41901 3.43253 3.44360 3.44832 3.45643 3.46536 3.47060 3.47488 3.50372 3.51215 3.52138 3.55003 3.55384 3.56485 3.57572 3.58404 3.58793 3.60141 3.61440 3.61447 3.62313 3.62733 3.64337 3.66228 3.67931 3.68818 3.71123 3.71160 3.73196 3.73919 3.74283 3.76079 3.76183 3.77692 3.79657 3.82150 3.82969 3.84177 3.85414 3.87716 3.88468 3.89080 3.89311 3.90119 3.91777 3.92735 3.94119 3.94822 3.94956 3.97141 3.97671 3.99352 4.00545 4.02657 4.02665 4.06113 4.07562 4.09407 4.12328 4.13309 4.14091 4.15538 4.16021 4.17161 4.20572 4.21253 4.23736 4.24537 4.26820 4.27795 4.29448 4.30812 4.31966 4.36126 4.39017 4.39228 4.39742 4.41484 4.41890 4.43151 4.43177 4.45332 4.46167 4.49597 4.50222 4.52073 4.53688 4.56704 4.57691 4.58649 4.64915 4.65790 4.68276 4.70316 4.73522 4.75269 4.75728 4.76950 4.79565 4.80106 4.80499 4.81600 4.82611 4.83365 4.83841 4.85697 4.89303 4.89728 4.91666 4.95207 4.97268 4.99058 5.02204 5.03069 5.03944 5.04800 5.06342 5.11114 5.12406 5.16058 5.16835 5.18254 5.23266 5.24504 5.25706 5.30949 5.34001 5.34042 5.35549 5.40499 5.41400 5.41688 5.43865 5.49036 5.49143 5.51469 5.54397 5.58803 5.59831 5.60264 5.62984 5.66131 5.68496 5.73229 5.76177 5.76733 5.78515 5.84444 5.90296 5.94210 6.02462 6.11528 6.20754 6.26887 6.34454 6.48458 6.51831 6.58412 6.71952 6.76010 6.87210 6.92873 6.94726 6.96351 7.24339 7.25176 15.91804 22.93668 22.97749 22.99464 23.28116 23.43092 23.49119 23.62618 23.78351 32.96421 33.01239 44.11654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H N H N H C C C H C H C H H B O H 0.156963 -0.064689 -0.064689 0.163755 0.163755 -0.091267 0.168535 -0.091268 0.168537 -0.216874 -0.216910 -0.232445 0.076649 -0.232432 0.076658 0.345642 0.099534 0.099535 0.073856 -0.376110 -0.006736 -0.00000 -11.2269 0.0000 -0.6748 11.2472 -74.5759 -57.0565 -77.4397 0.0003 8.8205 -0.0004 -4.8852 12.6342 -7.7490 0.0003 8.8205 -0.0004 -161.8410 0.0006 -15.9596 -26.3820 -0.0029 3.1173 -9.0290 0.0008 -4.2539 0.0025 -2563.8304 -447.5484 -258.4479 0.0055 176.7286 0.0029 -0.0027 -9.1197 -0.0002 -401.5980 -471.1998 -130.4414 -0.0028 2.0204 -0.0011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-24T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-519.8472212 RMSD=7.263e-09 Dipole=4.4196776,0.0000248,-0.2163596 Quadrupole=-3.4864214,9.3932004,-5.906779,0.0002736,-6.5325087,0.0006398 PG=C01 [X(C8H9B1N2O1)] 0 1.3840759672 0.0000122356 0.3034729177 0 3.3662291907 0.6782772141 -0.5345982948 0 3.3661778781 -0.6782968397 -0.5346839383 0 4.1189019167 1.3898814357 -0.8578101769 0 4.1187943911 -1.3899172462 -0.8579909938 0 2.1422239226 1.0609520288 -0.019462407 0 1.8129686335 2.0116657436 0.0964315382 0 2.1421304826 -1.0609433808 -0.0196273232 0 1.8127878219 -2.0116456111 0.0961144038 0 -0.8850945833 1.3255672292 0.5725030204 0 -0.8850821723 -1.3255515901 0.5725726977 0 -2.0848686023 1.275425609 -0.0306707068 0 -0.5000435369 2.3321303929 0.8031855582 0 -2.0848567486 -1.2754532842 -0.030603545 0 -0.5000244172 -2.3320989281 0.8033144012 0 -2.7580764869 -0.0000262674 -0.3913347266 0 -2.6615292317 2.1693204261 -0.2942870266 0 -2.6615104835 -2.1693672275 -0.2941703249 0 -0.0790409402 0.0000221499 0.9839685787 0 -3.8337856022 -0.0000468548 -0.9650862879 0 0.1681636007 0.0000547651 2.198365636