Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 14 14 25 25 133 (5D, 7F) def2SVP 36 36 C1[X(C4H7BN2)] C1[X(C4H7BN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 86.8672 0 1 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2483,-1.1776,-.0001;1.1202,-1.1352,-.0001;1.1202,1.1352,.0001;-.2484,1.1776,-.0001;-.8134,-2.1087,0;1.6729,-2.0797,.0002;1.6729,2.0797,0;-.8134,2.1087,-.0003;-1.0004,0,-.0001;1.8493,0,.0001;-2.4269,0,.0001;-2.8203,.9637,-.5557;-2.8203,-.9633,-.5565;-2.8201,-.0005,1.1127; /usr/local/CompChem/Gaussian/g16/g16 Output=pyrazine_BH2_H.log chk=pyrazine_BH2_H.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 12 12 12 12 1 1 1 1 14 14 11 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3693 1.0891 1.3973 1.0943 1.3491 1.3693 1.0943 1.3491 1.0891 1.3973 1.4265 1.18 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.0288 120.7883 116.1829 118.5588 124.4843 116.9569 118.5578 124.4847 116.9575 123.026 120.7885 116.1855 114.8719 122.563 122.5652 114.5824 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 -0.0084 -179.9842 179.9823 0.0065 0.0059 -179.989 179.9972 0.0022 -0.0125 -179.9886 0.0032 179.9985 -179.9896 0.0056 0.0064 -179.9865 -0.0115 179.9834 179.9841 -0.021 -150.0258 -30.0258 89.9742 29.9796 149.9796 -90.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 140 A 133 A 224 140 275.8294156006 14 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 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01381 0.01871 0.01914 0.02088 0.02165 0.02317 0.02426 0.02454 0.02729 0.06309 0.08942 0.09609 0.16000 0.16000 0.16000 0.16052 0.16181 0.16455 0.21164 0.22000 0.23177 0.24978 0.25579 0.26185 0.26275 0.29661 0.34319 0.34394 0.34913 0.35053 0.43872 0.46918 0.48087 0.52710 0.54658 0.54869 -8.95552725e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.62918 2.06064 2.52815 2.06643 2.51224 2.62919 2.06643 2.51223 2.06064 2.52814 3.04644 2.31065 2.31065 2.31820 2.15035 2.10034 2.03250 2.09422 2.13399 2.05498 2.09421 2.13399 2.05498 2.15035 2.10034 2.03250 2.06051 2.11097 2.11101 2.03718 1.85167 1.85166 1.82291 1.99401 1.96364 1.96362 -0.00203 3.13589 3.14077 -0.00450 0.00847 -3.09329 -3.13199 0.04943 0.00025 3.13824 0.00205 -3.14074 -3.13592 0.00447 -0.00024 -3.13829 -0.00846 3.09331 3.13201 -0.04941 -2.65525 -0.52808 1.54991 0.52733 2.65450 -1.55070 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00006 0.00002 0.00006 -0.00002 0.00002 -0.00006 -0.00002 0.00002 0.00002 0.00006 -0.00008 -0.00002 -0.00002 -0.00009 -0.00001 0.00004 -0.00002 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00001 0.00004 -0.00002 -0.00010 0.00006 0.00006 -0.00011 0.00008 0.00008 0.00017 -0.00023 -0.00002 -0.00002 -0.00011 0.00010 -0.00009 0.00012 -0.00014 -0.00050 -0.00011 -0.00047 -0.00010 0.00011 0.00010 0.00007 -0.00008 -0.00011 0.00009 -0.00009 0.00013 0.00049 0.00010 0.00046 0.00027 0.00009 0.00018 -0.00009 -0.00027 -0.00018 0.00009 -0.00002 -0.00009 0.00002 -0.00002 0.00009 0.00002 -0.00002 -0.00002 -0.00009 -0.00010 0.00018 0.00018 0.00015 -0.00003 -0.00002 0.00006 0.00002 -0.00011 0.00009 0.00002 -0.00011 0.00009 -0.00003 -0.00002 0.00006 0.00011 -0.00006 -0.00006 0.00015 -0.00010 -0.00010 0.00009 -0.00016 0.00014 0.00014 -0.00003 0.00005 0.00000 0.00008 -0.00009 0.00002 -0.00006 0.00005 -0.00006 0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00005 0.00002 0.00007 -0.00003 0.00005 -0.00006 0.00010 -0.00020 -0.00005 0.00021 -0.00009 0.00006 0.00002 -0.00000 -0.00004 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00018 0.00016 0.00016 0.00006 -0.00005 0.00001 0.00003 -0.00000 -0.00004 0.00004 -0.00000 -0.00004 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00004 -0.00002 -0.00002 0.00026 -0.00039 0.00011 0.00011 -0.00014 0.00015 -0.00008 0.00021 -0.00022 -0.00048 -0.00017 -0.00042 -0.00016 0.00013 0.00011 0.00005 -0.00011 -0.00017 0.00014 -0.00007 0.00020 0.00046 0.00015 0.00040 0.00037 -0.00010 0.00014 0.00011 -0.00037 -0.00013 2.62921 2.06064 2.52812 2.06643 2.51224 2.62922 2.06643 2.51223 2.06064 2.52811 3.04626 2.31080 2.31081 2.31826 2.15030 2.10036 2.03253 2.09421 2.13395 2.05502 2.09421 2.13395 2.05502 2.15030 2.10035 2.03253 2.06052 2.11097 2.11101 2.03722 1.85165 1.85164 1.82317 1.99362 1.96375 1.96373 -0.00217 3.13603 3.14069 -0.00429 0.00825 -3.09377 -3.13216 0.04901 0.00010 3.13837 0.00216 -3.14070 -3.13603 0.00430 -0.00010 -3.13836 -0.00825 3.09376 3.13216 -0.04901 -2.65487 -0.52819 1.55005 0.52744 2.65413 -1.55082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.000778 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.359678e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3913 1.0904 1.3378 1.0935 1.3294 1.3913 1.0935 1.3294 1.0904 1.3378 1.6121 1.2227 1.2227 1.2267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.2058 120.3407 116.4534 119.9897 122.2684 117.7416 119.9896 122.2684 117.7417 123.2058 120.3406 116.4535 118.0583 120.9496 120.9519 116.7217 106.0931 106.0923 104.4453 114.2485 112.5083 112.507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 -0.1161 179.673 179.9531 -0.2579 0.4853 -177.2325 -179.4501 2.8321 0.0146 179.8081 0.1176 -179.9514 -179.675 0.256 -0.0136 -179.8107 -0.4844 177.2334 179.4511 -2.8311 -152.1346 -30.2569 88.8033 30.2138 152.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0060287617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2483,-1.1776,-.0001;1.1202,-1.1352,-.0001;1.1202,1.1352,0;-.2484,1.1776,-.0001;-.8134,-2.1087,0;1.6729,-2.0797,.0002;1.6729,2.0797,0;-.8134,2.1087,-.0003;-1.0004,0,-.0001;1.8493,0,.0001;-2.4269,0,.0001;-2.8203,.9637,-.5557;-2.8203,-.9633,-.5565;-2.8201,-.0005,1.1127; 0.000000 1.369252 0.000000 2.687421 2.270400 0.000000 2.355257 2.687428 1.369269 0.000000 1.089136 2.164895 3.776508 3.334564 0.000000 2.122502 1.094313 3.262053 3.781732 2.486509 0.000000 3.781725 3.262061 1.094314 2.122506 4.870794 4.159396 0.000000 3.334589 3.776517 2.164882 1.089136 4.217453 4.870802 2.486465 0.000000 1.397316 2.405417 2.405402 1.397279 2.117007 3.387047 3.387019 2.117004 0.000000 2.405591 1.349143 1.349127 2.405595 3.396563 2.087166 2.087159 3.396545 2.849719 0.000000 2.476464 3.724366 3.724371 2.476457 2.655178 4.597136 4.597133 2.655230 1.426458 4.276177 0.000000 3.392478 4.499120 3.983260 2.639966 3.711606 5.455308 4.662985 2.376422 2.132916 4.800289 1.180000 0.000000 2.640146 3.983336 4.499006 3.392304 2.376814 4.663185 5.455097 3.711347 2.132916 4.800266 1.180000 1.926932 0.000000 3.039386 4.248772 4.248990 3.039732 3.116021 5.074248 5.074664 3.116799 2.132916 4.800074 1.180000 1.926932 1.926932 0.000000 C4H7BN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.1989,-1.1776,-.0001;1.1697,-1.1352,-.0001;1.1697,1.1352,0;-.1989,1.1776,-.0001;-.764,-2.1087,0;1.7224,-2.0797,.0002;1.7223,2.0797,0;-.7639,2.1087,-.0003;-.951,0,-.0001;1.8987,0,.0001;-2.3775,0,.0001;-2.7709,.9637,-.5557;-2.7709,-.9633,-.5565;-2.7706,-.0005,1.1127; 5.9015573 2.6427235 1.8503451 -14.55835 -14.49890 -10.39061 -10.39060 -10.38253 -10.38252 -6.76779 -1.12214 -1.04941 -0.91711 -0.81870 -0.78515 -0.70081 -0.65464 -0.60759 -0.58994 -0.56879 -0.56739 -0.50723 -0.47537 -0.46648 -0.39992 -0.39328 -0.35720 -0.34200 -0.04601 0.01130 0.13400 0.15116 0.15480 0.18017 0.18468 0.20557 0.24663 0.25091 0.28489 0.28663 0.32164 0.35692 0.36235 0.37960 0.39251 0.39680 0.42813 0.44603 0.46999 0.47672 0.51868 0.53334 0.53815 0.57757 0.58648 0.62885 0.63253 0.64264 0.66716 0.68304 0.71794 0.73688 0.75550 0.78968 0.79461 0.80248 0.81406 0.83928 0.90454 0.92700 0.94696 0.94980 0.98354 1.02853 1.08982 1.11913 1.16858 1.20679 1.25111 1.27582 1.28211 1.33335 1.36136 1.39985 1.46375 1.49945 1.51684 1.58243 1.61127 1.64077 1.67094 1.72704 1.73363 1.76120 1.77781 1.79343 1.82612 1.85449 1.85557 1.89490 1.93673 1.94309 1.97325 1.97733 2.01885 2.05165 2.09918 2.12074 2.13027 2.18979 2.22549 2.25346 2.31143 2.39727 2.40789 2.43714 2.51244 2.54506 2.57222 2.61551 2.68434 2.71755 2.72602 2.74423 2.76646 2.79830 2.80121 2.88595 2.90788 2.96390 3.02715 3.12374 3.14024 3.19537 3.42968 3.65082 1-A. 3.8070 -0.0001 0.1444 3.8097 -60.4512 -33.5730 -44.7775 0.0005 -0.4307 -0.0010 -14.1840 12.6942 1.4898 0.0005 -0.4307 -0.0010 46.0500 -0.0003 -0.0163 13.4316 -0.0015 1.3722 8.3128 0.0004 0.4561 -0.0001 -800.3436 -240.9103 -58.5996 0.0033 -4.1580 0.0020 -0.0061 -0.2693 -0.0008 -146.9798 -127.8254 -61.1572 -0.0023 -1.0405 -0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2354,-1.1471,-.0205;1.1555,-1.1318,.0111;1.1555,1.1318,.011;-.2354,1.1471,-.0206;-.8223,-2.066,-.0389;1.7123,-2.0729,.0204;1.7124,2.0729,.0203;-.8222,2.066,-.039;-.9238,0,-.0312;1.8527,0,.0267;-2.5356,0,-.001;-2.8852,1.0271,-.5648;-2.8851,-1.0267,-.5655;-2.8193,-.0004,1.1925; 0.000000 1.391304 0.000000 2.670018 2.263646 0.000000 2.294205 2.670020 1.391309 0.000000 1.090442 2.187808 3.760289 3.266281 0.000000 2.156946 1.093508 3.252723 3.763452 2.535305 0.000000 3.763450 3.252725 1.093508 2.156950 4.853626 4.145724 0.000000 3.266282 3.760290 2.187813 1.090442 4.131947 4.853627 2.535308 0.000000 1.337841 2.367705 2.367705 1.337837 2.068483 3.353885 3.353883 2.068479 0.000000 2.382867 1.329419 1.329413 2.382868 3.380491 2.077617 2.077613 3.380491 2.777032 0.000000 2.570419 3.860699 3.860719 2.570444 2.684231 4.726741 4.726769 2.684277 1.612105 4.388337 0.000000 3.470545 4.617288 4.082817 2.707755 3.754893 5.575789 4.751141 2.368846 2.277455 4.883847 1.222742 0.000000 2.707888 4.082893 4.617185 3.470414 2.369133 4.751270 5.575643 3.754693 2.277445 4.883828 1.222744 2.053840 0.000000 3.076162 4.298190 4.298463 3.076535 3.125848 5.119023 5.119430 3.126506 2.256199 4.815201 1.226740 2.036770 2.036756 0.000000 C4H7BN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.1967,-1.1471,-.0166;1.1944,-1.1318,.0047;1.1944,1.1318,.0047;-.1966,1.1471,-.0166;-.7836,-2.066,-.0307;1.7513,-2.0729,.0099;1.7514,2.0728,.01;-.7836,2.066,-.0307;-.8851,0,-.0221;1.8917,0,.0153;-2.4966,0,.0199;-2.8504,1.0271,-.5413;-2.8503,-1.0267,-.5421;-2.7715,-.0005,1.2155; 6.0294447 2.5479861 1.8182046 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 1.49777177e+00 -3.69677928e-05 5.68011673e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 1 1 1 1 7 7 5 1 1 1 -0.037589683 0.039720175 0.000538025 0.027520266 0.010291666 0.001050304 0.027519919 -0.010292356 0.000997354 -0.037579416 -0.039708976 0.000524179 -0.001990861 0.001076466 -0.000789881 0.000715632 0.000805269 -0.000152349 0.000716628 -0.000805589 -0.000130181 -0.001994168 -0.001079475 -0.000776089 0.126237754 -0.000008205 0.000150821 -0.025078301 0.000000412 -0.000616707 -0.061283881 0.000008069 -0.008621502 -0.005854073 0.018996883 -0.007493435 -0.005853573 -0.018992921 -0.007507885 -0.005486242 -0.000011418 0.022827346 0.126237754 0.026534776 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -290.660906565225 -290.660908136155 -0.000001570930 -290.660908275539 -0.000000139384 -290.660908285101 -0.000000009561 -290.660908289826 -0.000000004725 -290.660908290192 -0.000000000366 -290.660908290305 -0.000000000113 -290.660908290319 -0.000000000014 -290.660908290323 -0.000000000003 -290.660908290 9 2.875589816278e+02 -1.222097884358e+03 3.687405029023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572821162 LenY= 1572801121 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) PT532.600S 2025-06-25T20:47:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H H 0.099267 0.031720 0.031707 0.099252 0.086733 0.069143 0.069143 0.086721 0.002785 -0.131657 -0.218327 -0.102565 -0.102525 -0.021397 -0.00000 -14.55014 -14.49864 -10.39037 -10.39036 -10.38491 -10.38491 -6.79801 -1.13876 -1.05935 -0.91961 -0.80257 -0.79980 -0.69411 -0.66090 -0.61117 -0.57772 -0.57315 -0.56852 -0.51636 -0.47629 -0.45149 -0.39734 -0.38688 -0.36306 -0.35010 -0.03239 0.00363 0.13223 0.15377 0.16271 0.17584 0.19108 0.20413 0.24032 0.24998 0.27690 0.30295 0.30329 0.35354 0.35802 0.38293 0.38453 0.40168 0.42608 0.44267 0.47336 0.47447 0.49707 0.51651 0.53523 0.55310 0.57586 0.62474 0.64316 0.64924 0.66250 0.68554 0.71998 0.74501 0.74547 0.77306 0.77814 0.79532 0.81877 0.82630 0.86908 0.89664 0.93673 0.95025 0.96260 1.03209 1.10799 1.12574 1.14940 1.20742 1.24771 1.27107 1.30787 1.33848 1.35371 1.39707 1.42859 1.49175 1.51872 1.53043 1.53999 1.60554 1.60715 1.65955 1.71421 1.72547 1.78973 1.80902 1.83618 1.84979 1.87337 1.88072 1.93326 1.95557 1.95796 1.97085 2.01355 2.01729 2.09062 2.09378 2.11730 2.18932 2.20036 2.22263 2.27540 2.38230 2.38698 2.42369 2.48217 2.57823 2.59009 2.59396 2.59683 2.63525 2.68075 2.69691 2.73016 2.74484 2.75465 2.90349 2.91985 2.95404 3.06480 3.13021 3.16841 3.19042 3.41529 3.71700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H H 0.089382 0.026583 0.026575 0.089375 0.085632 0.069678 0.069678 0.085623 -0.060431 -0.109948 -0.116043 -0.106640 -0.106616 -0.042848 -0.00000 1.65766252e+00 -1.36642377e-05 -2.08777036e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2134 -0.0000 -0.0531 4.2137 -61.2115 -34.1860 -45.0883 0.0003 -0.0446 0.0001 -14.3829 12.6426 1.7403 0.0003 -0.0446 0.0001 52.8134 -0.0006 -0.5778 15.0976 -0.0004 0.1495 10.1895 0.0004 0.1764 0.0001 -843.9133 -240.4715 -61.1086 0.0029 -1.4608 0.0015 0.0006 1.2183 -0.0001 -152.7655 -136.6520 -60.7135 -0.0001 -0.4026 -0.0008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -290.6609083 6.079E-9 2.649E-5 -10.6922106,9.3994697,1.2927409,0.0001425,-0.1213886,-0.0002261 C01 [X(C4H7B1N2)] 1.6577713 -0.0000049 -0.008673 -0.000048762 0.000018849 0.000011982 0.000044437 -0.000010584 -0.000029658 0.000044206 0.000010612 -0.000023417 -0.000048759 -0.000018846 0.000011508 0.000006308 -0.000004753 0.000004566 -0.000003224 -0.000003010 0.000007545 -0.000003195 0.000003008 0.000005191 0.000006327 0.000004745 0.000003872 0.000002523 -0.000000071 -0.000013319 -0.000038269 -0.000000043 0.000019688 0.000074609 0.000000114 0.000070522 -0.000014083 0.000019169 -0.000043387 -0.000013973 -0.000019246 -0.000043288 -0.000008146 0.000000056 0.000018195 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2354,-1.1471,-.0205;1.1555,-1.1318,.0111;1.1555,1.1318,.011;-.2354,1.1471,-.0206;-.8223,-2.066,-.0389;1.7123,-2.0729,.0204;1.7124,2.0729,.0203;-.8222,2.066,-.039;-.9238,0,-.0312;1.8527,0,.0267;-2.5356,0,-.001;-2.8852,1.0271,-.5648;-2.8851,-1.0267,-.5655;-2.8193,-.0004,1.1925; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 36 C1[X(C4H7BN2)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2354,-1.1471,-.0205;1.1555,-1.1318,.0111;1.1555,1.1318,.011;-.2354,1.1471,-.0206;-.8223,-2.066,-.0389;1.7123,-2.0729,.0204;1.7124,2.0729,.0203;-.8222,2.066,-.039;-.9238,0,-.0312;1.8527,0,.0267;-2.5356,0,-.001;-2.8852,1.0271,-.5648;-2.8851,-1.0267,-.5655;-2.8193,-.0004,1.1925; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 1 1 1 1 14 14 11 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3913 1.0904 1.3378 1.0935 1.3294 1.3913 1.0935 1.3294 1.0904 1.3378 1.6121 1.2227 1.2227 1.2267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.2058 120.3407 116.4534 119.9897 122.2684 117.7416 119.9896 122.2684 117.7417 123.2058 120.3406 116.4535 118.0583 120.9496 120.9519 116.7217 106.0931 106.0923 104.4453 114.2485 112.5083 112.507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 -0.1161 179.673 179.9531 -0.2579 0.4853 -177.2325 -179.4501 2.8321 0.0146 179.8081 0.1176 -179.9514 -179.675 0.256 -0.0136 -179.8107 -0.4844 177.2334 179.4511 -2.8311 -152.1346 -30.2569 88.8033 30.2138 152.0915 -88.8483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.01284 0.01537 0.02253 0.02369 0.03129 0.03229 0.03621 0.03975 0.04576 0.04762 0.09543 0.11679 0.11776 0.12696 0.13111 0.13469 0.14720 0.16463 0.18497 0.21690 0.22212 0.22297 0.22588 0.23023 0.23173 0.27754 0.36307 0.36353 0.37332 0.37333 0.45613 0.49442 0.50098 0.57167 0.61379 Angle between quadratic step and forces= 53.84 degrees. 1 2 0.00027796 0.00000007 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.62918 2.06064 2.52815 2.06643 2.51224 2.62919 2.06643 2.51223 2.06064 2.52814 3.04644 2.31065 2.31065 2.31820 2.15035 2.10034 2.03250 2.09422 2.13399 2.05498 2.09421 2.13399 2.05498 2.15035 2.10034 2.03250 2.06051 2.11097 2.11101 2.03718 1.85167 1.85166 1.82291 1.99401 1.96364 1.96362 -0.00203 3.13589 3.14077 -0.00450 0.00847 -3.09329 -3.13199 0.04943 0.00025 3.13824 0.00205 -3.14074 -3.13592 0.00447 -0.00024 -3.13829 -0.00846 3.09331 3.13201 -0.04941 -2.65525 -0.52808 1.54991 0.52733 2.65450 -1.55070 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 -0.00004 0.00000 -0.00003 0.00005 0.00000 -0.00002 -0.00000 -0.00003 -0.00025 0.00020 0.00020 0.00005 -0.00005 -0.00002 0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00007 0.00006 -0.00005 -0.00002 0.00007 0.00006 -0.00001 -0.00005 0.00010 -0.00003 -0.00002 0.00027 -0.00060 0.00020 0.00023 -0.00014 0.00014 -0.00008 0.00019 -0.00020 -0.00036 -0.00015 -0.00031 -0.00016 0.00011 0.00011 0.00005 -0.00010 -0.00016 0.00014 -0.00007 0.00018 0.00034 0.00013 0.00029 0.00079 0.00007 0.00044 0.00063 -0.00009 0.00028 0.00006 -0.00000 -0.00004 0.00000 -0.00003 0.00005 0.00000 -0.00002 -0.00000 -0.00003 -0.00025 0.00020 0.00020 0.00005 -0.00005 -0.00002 0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00007 0.00006 -0.00005 -0.00002 0.00007 0.00006 -0.00001 -0.00005 0.00010 -0.00003 -0.00002 0.00027 -0.00060 0.00020 0.00023 -0.00014 0.00014 -0.00008 0.00019 -0.00020 -0.00036 -0.00015 -0.00031 -0.00016 0.00011 0.00011 0.00005 -0.00010 -0.00016 0.00014 -0.00007 0.00018 0.00034 0.00013 0.00029 0.00079 0.00007 0.00044 0.00063 -0.00009 0.00028 2.62925 2.06064 2.52811 2.06643 2.51221 2.62925 2.06643 2.51221 2.06064 2.52811 3.04619 2.31085 2.31085 2.31826 2.15030 2.10033 2.03256 2.09422 2.13392 2.05504 2.09422 2.13392 2.05504 2.15030 2.10033 2.03256 2.06057 2.11096 2.11096 2.03728 1.85164 1.85164 1.82318 1.99342 1.96384 1.96384 -0.00216 3.13602 3.14069 -0.00431 0.00827 -3.09365 -3.13214 0.04912 0.00010 3.13836 0.00216 -3.14069 -3.13602 0.00431 -0.00010 -3.13836 -0.00827 3.09365 3.13214 -0.04912 -2.65446 -0.52801 1.55035 0.52796 2.65440 -1.55041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.001201 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.131338e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3913 1.0904 1.3378 1.0935 1.3294 1.3913 1.0935 1.3294 1.0904 1.3378 1.6121 1.2227 1.2227 1.2267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.2058 120.3407 116.4534 119.9897 122.2684 117.7416 119.9896 122.2684 117.7417 123.2058 120.3406 116.4535 118.0583 120.9496 120.9519 116.7217 106.0931 106.0923 104.4453 114.2485 112.5083 112.507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 -0.1161 179.673 179.9531 -0.2579 0.4853 -177.2325 -179.4501 2.8321 0.0146 179.8081 0.1176 -179.9514 -179.675 0.256 -0.0136 -179.8107 -0.4844 177.2334 179.4511 -2.8311 -152.1346 -30.2569 88.8033 30.2138 152.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 140 A 133 A 133 224 140 25 25 275.1435968037 14 14 14 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 -0.0061052665 0.000000 1.391304 0.000000 2.670018 2.263646 0.000000 2.294205 2.670020 1.391309 0.000000 1.090442 2.187808 3.760289 3.266281 0.000000 2.156946 1.093508 3.252723 3.763452 2.535305 0.000000 3.763450 3.252725 1.093508 2.156950 4.853626 4.145724 0.000000 3.266282 3.760290 2.187813 1.090442 4.131947 4.853627 2.535308 0.000000 1.337841 2.367705 2.367705 1.337837 2.068483 3.353885 3.353883 2.068479 0.000000 2.382867 1.329419 1.329413 2.382868 3.380491 2.077617 2.077613 3.380491 2.777032 0.000000 2.570419 3.860699 3.860719 2.570444 2.684231 4.726741 4.726769 2.684277 1.612105 4.388337 0.000000 3.470545 4.617288 4.082817 2.707755 3.754893 5.575789 4.751141 2.368846 2.277455 4.883847 1.222742 0.000000 2.707888 4.082893 4.617185 3.470414 2.369133 4.751270 5.575643 3.754693 2.277445 4.883828 1.222744 2.053840 0.000000 3.076162 4.298190 4.298463 3.076535 3.125848 5.119023 5.119430 3.126506 2.256199 4.815201 1.226740 2.036770 2.036756 0.000000 C4H7BN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.1967,-1.1471,-.0166;1.1944,-1.1318,.0047;1.1944,1.1318,.0047;-.1966,1.1471,-.0166;-.7836,-2.066,-.0307;1.7513,-2.0729,.0099;1.7514,2.0728,.01;-.7836,2.066,-.0307;-.8851,0,-.0221;1.8917,0,.0153;-2.4966,0,.0199;-2.8504,1.0271,-.5413;-2.8503,-1.0267,-.5421;-2.7715,-.0005,1.2155; 6.0294447 2.5479861 1.8182046 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -290.660908290321 -290.660908290 1 2.875589815734e+02 -1.222097886298e+03 3.687405048975e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572821162 LenY= 1572801121 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= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. 4166 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=92210334. 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= 8911 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.00D-15 2.22D-09 XBig12= 4.62D+01 4.08D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.00D-15 2.22D-09 XBig12= 7.42D+00 8.70D-01. 42 vectors produced by pass 2 Test12= 6.00D-15 2.22D-09 XBig12= 1.26D-01 8.47D-02. 42 vectors produced by pass 3 Test12= 6.00D-15 2.22D-09 XBig12= 1.05D-03 5.96D-03. 42 vectors produced by pass 4 Test12= 6.00D-15 2.22D-09 XBig12= 5.90D-06 3.87D-04. 42 vectors produced by pass 5 Test12= 6.00D-15 2.22D-09 XBig12= 3.23D-08 2.55D-05. 35 vectors produced by pass 6 Test12= 6.00D-15 2.22D-09 XBig12= 1.39D-10 1.42D-06. 7 vectors produced by pass 7 Test12= 6.00D-15 2.22D-09 XBig12= 4.63D-13 1.00D-07. 2 vectors produced by pass 8 Test12= 6.00D-15 2.22D-09 XBig12= 1.80D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-15 Solved reduced A of dimension 296 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.313 0.002 78.873 -1.403 0.000 41.263 93.943 0.003 93.183 -1.198 -0.000 47.284 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT267S 2025-06-25T20:48:18.000 -14.55014 -14.49864 -10.39037 -10.39036 -10.38491 -10.38491 -6.79801 -1.13876 -1.05935 -0.91961 -0.80257 -0.79980 -0.69411 -0.66090 -0.61117 -0.57772 -0.57315 -0.56852 -0.51636 -0.47629 -0.45149 -0.39734 -0.38688 -0.36306 -0.35010 -0.03239 0.00363 0.13223 0.15377 0.16271 0.17584 0.19108 0.20413 0.24032 0.24998 0.27690 0.30295 0.30329 0.35354 0.35802 0.38293 0.38453 0.40168 0.42608 0.44267 0.47336 0.47447 0.49707 0.51651 0.53523 0.55310 0.57586 0.62474 0.64316 0.64924 0.66250 0.68554 0.71998 0.74501 0.74547 0.77306 0.77814 0.79532 0.81877 0.82630 0.86908 0.89664 0.93673 0.95025 0.96260 1.03209 1.10799 1.12574 1.14940 1.20742 1.24771 1.27107 1.30787 1.33848 1.35371 1.39707 1.42859 1.49175 1.51872 1.53043 1.53999 1.60554 1.60715 1.65955 1.71421 1.72547 1.78973 1.80902 1.83618 1.84979 1.87337 1.88072 1.93326 1.95557 1.95796 1.97085 2.01355 2.01729 2.09062 2.09378 2.11730 2.18932 2.20036 2.22263 2.27540 2.38230 2.38698 2.42369 2.48217 2.57823 2.59009 2.59396 2.59683 2.63525 2.68075 2.69691 2.73016 2.74484 2.75465 2.90349 2.91985 2.95404 3.06480 3.13021 3.16841 3.19042 3.41529 3.71700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H H 0.089383 0.026583 0.026575 0.089375 0.085632 0.069678 0.069678 0.085623 -0.060431 -0.109948 -0.116043 -0.106640 -0.106616 -0.042848 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 C C C C N N B 0.175015 0.096260 0.096253 0.174999 -0.060431 -0.109948 -0.372148 -0.00000 1.65766196e+00 -1.36652847e-05 -2.08776020e-02 8.73132003e+01 2.22270113e-03 7.88733157e+01 -1.40302185e+00 5.85610442e-05 4.12625763e+01 -6.2789 -5.7951 -0.0008 -0.0008 -0.0003 11.9040 46.7923 179.2628 327.5651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7416 179.2626 327.5648 385.9646 474.2448 491.3062 709.2224 723.4572 765.8589 827.7715 926.6893 945.4287 945.4899 1020.7491 1030.7821 1056.9171 1107.5961 1121.9303 1147.7733 1157.7282 1168.9504 1193.6674 1248.2668 1274.8302 1357.3454 1470.8121 1533.3390 1656.1168 1696.0478 2438.2483 2507.1976 2531.8671 3213.2310 3216.5480 3257.0490 3260.2178 1.0559 3.4994 2.5654 2.4078 4.4663 4.1688 6.3162 6.8760 2.8730 1.1636 1.2949 1.4855 1.2793 1.4659 1.5141 5.1727 2.9103 1.4681 1.5895 1.0530 1.3025 1.1884 1.2185 10.5324 1.2071 2.2695 2.4107 9.5218 5.7823 1.0277 1.1104 1.1177 1.0916 1.0962 1.0956 1.0997 0.0014 0.0663 0.1622 0.2113 0.5918 0.5929 1.8719 2.1204 0.9929 0.4698 0.6552 0.7823 0.6738 0.8999 0.9478 3.4045 2.1036 1.0888 1.2338 0.8315 1.0487 0.9976 1.1186 10.0852 1.3103 2.8927 3.3394 15.3869 9.7999 3.5996 4.1123 4.2215 6.6406 6.6820 6.8479 6.8868 0.0003 17.2434 15.5975 0.0090 3.5803 5.9278 5.8426 0.2641 0.6374 39.9234 8.8059 6.8386 3.8639 0.2125 0.0070 6.2053 50.2729 4.2416 7.5931 0.0579 25.2215 60.1760 1.5186 13.7520 3.8847 65.1811 6.8327 0.8808 10.3786 86.4159 190.0894 186.9777 9.2179 0.0307 0.5170 5.4773 0.01 -0.01 -0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.03 0.01 -0.01 -0.05 0.01 0.00 -0.06 -0.01 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0.889 2.981 39.536 0.889 2.981 26.845 71.349 16.960 13.008 1 0.595 1.979 4.951 2 0.629 1.868 2.336 3 0.711 1.620 1.272 4 0.755 1.500 1.016 5 0.831 1.307 0.726 6 0.847 1.269 0.680 0.205857e-36 -36.686434 -84.473636 0.111716e+15 14.048114 32.346978 0.349562e-49 -49.456476 -113.877743 1 0.442402e+01 0.645817 1.487049 2 0.112071e+01 0.049494 0.113963 3 0.571261e+00 -0.243165 -0.559909 4 0.466487e+00 -0.331160 -0.762524 5 0.354394e+00 -0.450513 -1.037346 6 0.337094e+00 -0.472248 -1.087392 0.189702e+02 1.278072 2.942871 1 0.495219e+01 0.694797 1.599829 2 0.172719e+01 0.237340 0.546495 3 0.125917e+01 0.100084 0.230453 4 0.118382e+01 0.073286 0.168747 5 0.111286e+01 0.046440 0.106932 6 0.110302e+01 0.042583 0.098052 0.100000e+01 0.000000 0.000000 0.358618e+08 7.554632 17.395183 0.164214e+06 5.215409 12.008924 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2134 -0.0000 -0.0531 4.2137 -61.2115 -34.1860 -45.0883 0.0003 -0.0446 0.0001 -14.3829 12.6426 1.7403 0.0003 -0.0446 0.0001 52.8134 -0.0006 -0.5778 15.0976 -0.0004 0.1495 10.1895 0.0004 0.1764 0.0001 -843.9133 -240.4715 -61.1086 0.0029 -1.4608 0.0015 0.0006 1.2183 -0.0001 -152.7655 -136.6520 -60.7135 -0.0001 -0.4026 -0.0008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -290.6609083 1.504E-9 2.649E-5 0.1103002 0.1165346 -290.5443737 -290.5434295 -290.5811496 -10.6922106,9.3994696,1.292741,0.0001425,-0.1213887,-0.0002261 C01 [X(C4H7B1N2)] 1.6577707 -0.0000049 -0.0086729 -0.0790603 0.4608303 0.0149228 0.0649144 -0.0462285 -0.0115599 0.0258886 0.0017286 0.0856634 0.2407293 -0.4825836 -0.0098032 -0.0964781 0.1408043 0.0037694 -0.0075332 -0.0142751 0.0475838 0.240689 0.4826048 -0.0098376 0.0965286 0.140809 -0.0037766 -0.0075264 0.0142803 0.047608 -0.0789796 -0.4608712 0.0149481 -0.0648999 -0.0462582 0.0115713 0.0258762 -0.001722 0.0856903 0.106521 -0.042715 0.0003748 -0.0013683 0.0843694 -0.0015499 0.0068818 -0.0014325 0.1093319 0.0704074 0.0468636 -0.0010842 0.0345352 -0.010389 -0.000309 -0.0006805 -0.0003645 0.0994453 0.0704048 -0.0468631 -0.0010786 -0.034537 -0.0103904 0.0003185 -0.0006847 0.0003608 0.0994421 0.106536 0.042715 0.0003736 0.0013714 0.0843733 0.0015523 0.006882 0.0014313 0.1093254 -0.0778333 0.0000678 -0.0645873 0.0000554 0.0436704 -0.0000114 -0.118369 -0.0000131 -0.0995305 -0.4606507 -0.0000035 0.0097742 -0.0000347 -0.1025193 -0.0000078 0.0048352 -0.0000046 -0.2565713 0.5286351 -0.0000708 0.0578193 -0.0002354 0.3784509 0.0000055 0.2226942 0.0000105 0.3181403 -0.2187047 -0.0098744 -0.0045 0.0836574 -0.3012979 0.1276305 -0.1154393 0.1158947 -0.1442941 -0.2187108 0.0098925 -0.0044986 -0.0835245 -0.3011255 -0.1277502 -0.1155274 -0.1159989 -0.1444432 -0.2299833 0.0000075 -0.0028233 0.0000153 -0.0542683 0.0001175 0.0727026 0.0001044 -0.3573917 87.3313624|0.002233|78.8733157|-1.0638433|-0.0011787|41.2444142 -0.000048795 0.000018849 0.000011986 0.000044412 -0.000010580 -0.000029650 0.000044182 0.000010609 -0.000023409 -0.000048792 -0.000018846 0.000011512 0.000006320 -0.000004740 0.000004564 -0.000003211 -0.000003027 0.000007545 -0.000003183 0.000003025 0.000005191 0.000006338 0.000004732 0.000003869 0.000002543 -0.000000071 -0.000013324 -0.000038228 -0.000000043 0.000019678 0.000074603 0.000000114 0.000070521 -0.000014080 0.000019161 -0.000043382 -0.000013970 -0.000019238 -0.000043283 -0.000008140 0.000000056 0.000018182 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2354,-1.1471,-.0205;1.1555,-1.1318,.0111;1.1555,1.1318,.011;-.2354,1.1471,-.0206;-.8223,-2.066,-.0389;1.7123,-2.0729,.0204;1.7124,2.0729,.0203;-.8222,2.066,-.039;-.9238,0,-.0312;1.8527,0,.0267;-2.5356,0,-.001;-2.8852,1.0271,-.5648;-2.8851,-1.0267,-.5655;-2.8193,-.0004,1.1925; Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 C1[X(C4H7BN2)] RwB97XD 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 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2354,-1.1471,-.0205;1.1555,-1.1318,.0111;1.1555,1.1318,.011;-.2354,1.1471,-.0206;-.8223,-2.066,-.0389;1.7123,-2.0729,.0204;1.7124,2.0729,.0203;-.8222,2.066,-.039;-.9238,0,-.0312;1.8527,0,.0267;-2.5356,0,-.001;-2.8852,1.0271,-.5648;-2.8851,-1.0267,-.5655;-2.8193,-.0004,1.1925; chk=pyrazine_BH2_H.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 12 12 12 12 1 1 1 1 14 14 11 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 2 2 3 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazine_BH2_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 315 A 315 476 357 25 25 275.1435968037 14 14 14 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 -0.0061052665 0.000000 1.391304 0.000000 2.670018 2.263646 0.000000 2.294205 2.670020 1.391309 0.000000 1.090442 2.187808 3.760289 3.266281 0.000000 2.156946 1.093508 3.252723 3.763452 2.535305 0.000000 3.763450 3.252725 1.093508 2.156950 4.853626 4.145724 0.000000 3.266282 3.760290 2.187813 1.090442 4.131947 4.853627 2.535308 0.000000 1.337841 2.367705 2.367705 1.337837 2.068483 3.353885 3.353883 2.068479 0.000000 2.382867 1.329419 1.329413 2.382868 3.380491 2.077617 2.077613 3.380491 2.777032 0.000000 2.570419 3.860699 3.860719 2.570444 2.684231 4.726741 4.726769 2.684277 1.612105 4.388337 0.000000 3.470545 4.617288 4.082817 2.707755 3.754893 5.575789 4.751141 2.368846 2.277455 4.883847 1.222742 0.000000 2.707888 4.082893 4.617185 3.470414 2.369133 4.751270 5.575643 3.754693 2.277445 4.883828 1.222744 2.053840 0.000000 3.076162 4.298190 4.298463 3.076535 3.125848 5.119023 5.119430 3.126506 2.256199 4.815201 1.226740 2.036770 2.036756 0.000000 C4H7BN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.8672 AuxInfo=1/0/N:2,3,1,4,11,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,6.2/rA:14nC3C3C3C3HHHHNN2B4HHH/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.1967,-1.1471,-.0166;1.1944,-1.1318,.0047;1.1944,1.1318,.0047;-.1966,1.1471,-.0166;-.7836,-2.066,-.0307;1.7513,-2.0729,.0099;1.7514,2.0728,.01;-.7836,2.066,-.0307;-.8851,0,-.0221;1.8917,0,.0153;-2.4966,0,.0199;-2.8504,1.0271,-.5413;-2.8503,-1.0267,-.5421;-2.7715,-.0005,1.2155; 6.0294447 2.5479861 1.8182046 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= 356 356 356 356 356 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -290.826845836490 -290.863798588459 -0.036952751969 -290.978057452828 -0.114258864369 -290.978340253905 -0.000282801077 -290.978358245870 -0.000017991966 -290.978366215990 -0.000007970119 -290.978366487299 -0.000000271309 -290.978366544569 -0.000000057270 -290.978366553197 -0.000000008628 -290.978366554292 -0.000000001096 -290.978366554369 -0.000000000077 -290.978366554375 -0.000000000006 -290.978366554 12 2.893568318993e+02 -1.224622101515e+03 3.691494115239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572601320 LenY= 1572473430 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. PT466.900S 2025-06-25T20:49:00.000 -14.53877 -14.48885 -10.37613 -10.37611 -10.37093 -10.37092 -6.78515 -1.14209 -1.06507 -0.92360 -0.80635 -0.80141 -0.69340 -0.65629 -0.61338 -0.57930 -0.57139 -0.56536 -0.51423 -0.47410 -0.45531 -0.39398 -0.38882 -0.36774 -0.35415 -0.03407 0.00339 0.10879 0.13225 0.13647 0.15071 0.15231 0.16399 0.16575 0.17993 0.20984 0.21286 0.21754 0.23239 0.26535 0.27366 0.27618 0.27634 0.30025 0.30076 0.31582 0.32522 0.34490 0.36325 0.36694 0.37594 0.38501 0.41472 0.41548 0.44144 0.45418 0.46277 0.46565 0.47356 0.48780 0.49899 0.52216 0.52464 0.53318 0.53463 0.57107 0.58357 0.61563 0.62032 0.63410 0.64145 0.66124 0.67582 0.68592 0.70123 0.71776 0.72593 0.72644 0.76060 0.76367 0.78955 0.81314 0.82260 0.82495 0.83106 0.84594 0.86789 0.88567 0.89940 0.91647 0.92772 0.95589 0.96871 0.98307 1.01641 1.04194 1.05142 1.06631 1.11205 1.11744 1.12687 1.13972 1.17628 1.21462 1.21699 1.22502 1.26534 1.26868 1.31851 1.32657 1.32893 1.35845 1.37638 1.41272 1.42018 1.43596 1.45324 1.48665 1.49825 1.50396 1.51049 1.52295 1.54604 1.56109 1.56200 1.57187 1.57811 1.59962 1.63062 1.63917 1.65499 1.68356 1.69143 1.74691 1.75928 1.77678 1.77794 1.81122 1.83907 1.84081 1.87660 1.91955 1.96100 2.02172 2.04147 2.04820 2.08026 2.09517 2.10261 2.16505 2.19582 2.19736 2.22208 2.23932 2.25068 2.27784 2.30336 2.30897 2.32352 2.42257 2.43985 2.46224 2.46351 2.51361 2.52351 2.55591 2.58286 2.61098 2.66845 2.67126 2.70342 2.73999 2.74719 2.77832 2.80606 2.86222 2.86840 2.87744 2.91431 2.95031 2.95156 2.97268 2.98122 3.04168 3.04634 3.06800 3.07291 3.09576 3.13636 3.16406 3.17833 3.20587 3.21396 3.22430 3.22664 3.26103 3.26788 3.29113 3.29764 3.29853 3.31968 3.34533 3.34769 3.38831 3.39491 3.41116 3.44081 3.47911 3.49242 3.50868 3.51315 3.53715 3.55105 3.56726 3.62040 3.64271 3.67798 3.69863 3.72166 3.74581 3.75825 3.77513 3.83306 3.83840 3.86232 3.87287 3.88648 3.90837 3.92147 3.92939 3.94031 3.97662 3.98135 3.99214 4.03737 4.04436 4.08558 4.08780 4.10450 4.12511 4.14581 4.14957 4.21507 4.22962 4.24290 4.25366 4.27688 4.29504 4.31691 4.32898 4.33855 4.33966 4.36240 4.42549 4.43778 4.45690 4.49354 4.54824 4.57518 4.58417 4.63913 4.64653 4.67845 4.69777 4.71374 4.78325 4.79458 4.81421 4.83151 4.84677 4.87550 4.90296 4.93028 4.94228 4.97690 5.01702 5.01811 5.03795 5.08583 5.09120 5.13500 5.14687 5.15638 5.17793 5.17831 5.18934 5.21233 5.23544 5.24838 5.25664 5.29134 5.38038 5.45594 5.46063 5.46404 5.50059 5.55836 5.59590 5.68698 5.70915 5.80962 5.93493 5.97927 6.05975 6.09554 6.18050 6.35568 6.81830 16.01500 23.10072 23.22826 23.52356 23.54453 32.46684 32.93311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H H 0.056403 0.016483 0.016485 0.056404 0.134904 0.130665 0.130665 0.134901 -0.009499 -0.245549 -0.365755 -0.035083 -0.035056 0.014032 -0.00000 4.1262 0.0000 -0.0829 4.1270 -60.9307 -34.0611 -45.5094 0.0002 0.0739 0.0001 -14.0970 12.7726 1.3243 0.0002 0.0739 0.0001 52.3616 -0.0006 -0.8704 15.9788 -0.0000 -0.2318 10.6203 0.0006 0.2579 0.0000 -851.6102 -241.8894 -64.7633 0.0020 -0.1154 0.0016 0.0006 2.0552 0.0000 -154.6600 -140.5125 -62.1620 0.0001 -0.5734 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 BPR 2025-06-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-290.9783666 RMSD=4.760e-09 Dipole=1.6235497,0.0000122,-0.020675 Quadrupole=-10.4809244,9.4961494,0.984775,0.000071,-0.0294941,-0.0002223 PG=C01 [X(C4H7B1N2)] 0 -0.2353998036 -1.1470923177 -0.0205424704 0 1.155461159 -1.1318225558 0.0110568544 0 1.1554799443 1.1318234781 0.0109670448 0 -0.2353870388 1.1471121838 -0.0206146864 0 -0.8222628144 -2.0659601304 -0.0389262395 0 1.7123388058 -2.0728645735 0.0203849971 0 1.7123686343 2.0728595707 0.0202636968 0 -0.8222365532 2.0659870461 -0.0390391661 0 -0.9237659046 0.0000161137 -0.0311836756 0 1.852662982 -0.0000017115 0.0267021175 0 -2.535587025 -0.000004563 -0.0009548792 0 -2.8851773813 1.0271052181 -0.5648074456 0 -2.8851490215 -1.0267351415 -0.5655201395 0 -2.8192739731 -0.0004378169 1.1925326517