Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 33 33 186 (5D, 7F) def2SVP 57 57 C1[X(C7H12BN)] C1[X(C7H12BN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 108.89259999999999 0 1 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.551,1.1903,-.0001;1.9177,1.2017,0;2.659,0,.0001;1.9177,-1.2017,0;.551,-1.1903,-.0001;-.1941,0,-.0001;3.7485,0,.0003;-.0271,2.1111,-.0002;2.4232,2.1694,0;2.4232,-2.1694,0;-.0271,-2.1111,-.0003;-2.4113,1.3867,.0001;-2.4113,-1.3867,.0001;-2.1536,1.9976,-.8829;-3.502,-1.2527,.0001;-1.6412,0,0;-2.1535,1.9975,.8831;-2.1536,-1.9976,-.8829;-3.502,1.2526,.0001;-2.1535,-1.9975,.8831;-1.6492,0,-1.18; /usr/local/CompChem/Gaussian/g16/g16 Output=43_HAT_p.log chk=43_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 12 12 14 1 1 1 1 1 12 12 1 1 11 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 1 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 -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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 21 1.3667 1.4043 1.0873 1.412 1.0917 1.412 1.0895 1.3667 1.0917 1.4043 1.0873 1.4471 1.1042 1.5862 1.1042 1.0989 1.0989 1.5862 1.1042 1.1042 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|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 17 15 15 15 16 16 18 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 17 19 17 19 19 16 18 20 18 20 20 12 13 21 13 21 21 122.5291 121.642 115.829 121.1879 118.0627 120.7494 116.6627 121.6688 121.6685 121.1887 120.749 118.0623 122.5282 121.643 115.8288 115.9034 122.0477 122.0489 111.737 106.1952 107.4073 111.7326 112.0404 107.4071 112.0412 107.4071 107.4076 111.7358 111.732 106.196 119.0464 119.0459 90.3844 121.9078 89.8145 89.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 17 17 17 19 19 19 15 15 15 18 18 18 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 21 12 13 21 6 13 21 6 13 21 6 13 21 6 12 21 6 12 21 6 12 21 0.0019 -179.9999 -179.9982 0.0001 -0.0078 179.9903 179.9923 -0.0096 0.0038 -179.9974 -179.9944 0.0045 -0.0034 179.9945 179.9978 -0.0043 -0.0027 179.9958 179.9993 -0.0023 0.0082 -179.9899 -179.9904 0.0115 0.0001 -179.9972 90.0014 179.9981 0.0008 -90.0006 59.4107 -120.5921 -30.926 -59.4159 120.5813 -149.7526 179.9991 -0.0037 89.6624 179.9989 0.0017 -89.6644 -59.4132 120.5896 30.9235 59.4131 -120.5841 149.7498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 195 A 186 A 309 195 421.3136240311 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 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00295 0.01598 0.01642 0.01791 0.01938 0.02023 0.02074 0.02174 0.02181 0.02293 0.02299 0.02711 0.03542 0.04672 0.04749 0.05374 0.05603 0.06823 0.09490 0.11814 0.15396 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16062 0.16133 0.16335 0.16591 0.17887 0.21792 0.22000 0.23467 0.24792 0.24961 0.25136 0.28446 0.33218 0.33219 0.33255 0.33401 0.33804 0.33924 0.34612 0.34614 0.34875 0.35125 0.35234 0.41868 0.42029 0.44416 0.45605 0.48852 0.51696 -4.64531529e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.62300 2.53240 2.05826 2.63027 2.06063 2.63027 2.06309 2.62300 2.06063 2.53240 2.05827 3.14583 2.08732 3.07011 2.09063 2.08326 2.08327 3.07011 2.08732 2.09063 2.33414 2.13486 2.12677 2.02155 2.07756 2.08481 2.12082 2.06732 2.10793 2.10793 2.07756 2.12082 2.08481 2.13486 2.12677 2.02155 2.07418 2.10387 2.10386 2.01633 1.87864 1.83889 1.97440 1.88728 1.85721 1.88728 1.83889 1.85721 2.01633 1.97439 1.87864 1.89557 1.89556 1.77737 1.96527 1.95929 1.95929 -0.00373 3.14078 3.13983 0.00116 0.00656 -3.08110 -3.13689 0.05864 0.00077 -3.13927 3.13938 -0.00066 -0.00077 -3.13938 3.13927 0.00066 0.00373 -3.13983 -3.14078 -0.00116 -0.00656 3.08110 3.13689 -0.05864 -0.52682 -2.66955 1.54341 2.66963 0.52690 -1.54332 1.17947 -3.00370 -0.77213 -0.99669 1.10333 -2.94828 -3.04897 -0.94895 1.28262 3.04898 0.94896 -1.28261 -1.17945 3.00371 0.77213 0.99670 -1.10333 2.94829 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00017 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00024 0.00006 -0.00001 0.00001 0.00022 -0.00002 0.00022 -0.00001 -0.00002 -0.00024 0.00001 0.00006 -0.00010 -0.00010 0.00005 0.00014 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00002 0.00001 0.00016 0.00005 0.00016 0.00026 0.00016 0.00027 0.00015 0.00004 0.00015 -0.00014 -0.00004 -0.00014 -0.00015 -0.00004 -0.00015 -0.00026 -0.00015 -0.00026 0.00002 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00016 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00002 -0.00009 0.00005 0.00004 0.00005 -0.00002 0.00004 0.00000 -0.00009 0.00003 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00004 -0.00007 -0.00004 -0.00007 0.00015 -0.00002 0.00010 -0.00008 -0.00015 -0.00010 0.00002 0.00008 0.00006 0.00006 0.00001 0.00001 0.00004 0.00007 0.00004 0.00007 -0.00000 0.00006 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00005 -0.00005 0.00003 -0.00000 -0.00001 -0.00000 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00007 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00024 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00017 0.00003 -0.00005 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00002 -0.00024 0.00009 -0.00003 -0.00008 0.00027 0.00002 0.00027 -0.00004 0.00002 -0.00024 -0.00008 0.00009 -0.00011 -0.00010 0.00008 0.00009 0.00001 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00006 0.00012 -0.00002 0.00009 -0.00005 -0.00012 -0.00009 0.00002 0.00005 0.00004 0.00005 0.00001 0.00001 0.00004 0.00007 0.00004 0.00006 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00014 0.00000 0.00011 0.00029 0.00016 0.00026 0.00014 0.00000 0.00011 -0.00018 -0.00004 -0.00014 -0.00018 -0.00004 -0.00014 -0.00033 -0.00019 -0.00029 2.62301 2.53237 2.05826 2.63025 2.06063 2.63025 2.06309 2.62301 2.06063 2.53237 2.05826 3.14608 2.08733 3.07010 2.09062 2.08325 2.08325 3.07010 2.08733 2.09062 2.33396 2.13489 2.12672 2.02158 2.07756 2.08481 2.12081 2.06730 2.10794 2.10794 2.07756 2.12081 2.08481 2.13489 2.12672 2.02158 2.07415 2.10388 2.10388 2.01609 1.87873 1.83885 1.97432 1.88754 1.85722 1.88755 1.83885 1.85723 2.01609 1.97431 1.87873 1.89546 1.89547 1.77745 1.96536 1.95930 1.95930 -0.00377 3.14077 3.13978 0.00114 0.00652 -3.08117 -3.13693 0.05857 0.00089 -3.13929 3.13947 -0.00071 -0.00089 -3.13947 3.13929 0.00071 0.00377 -3.13978 -3.14077 -0.00114 -0.00652 3.08117 3.13693 -0.05857 -0.52681 -2.66952 1.54343 2.66962 0.52691 -1.54333 1.17961 -3.00369 -0.77202 -0.99640 1.10349 -2.94802 -3.04883 -0.94895 1.28273 3.04881 0.94892 -1.28275 -1.17963 3.00367 0.77200 0.99637 -1.10351 2.94800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000686 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.284054e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 21 1.388 1.3401 1.0892 1.3919 1.0904 1.3919 1.0917 1.388 1.0904 1.3401 1.0892 1.6647 1.1046 1.6246 1.1063 1.1024 1.1024 1.6246 1.1046 1.1063 1.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 17 15 15 15 16 16 18 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 17 19 17 19 19 16 18 20 18 20 20 12 13 21 13 21 21 122.3186 121.8549 115.8264 119.0355 119.4505 121.5138 118.4488 120.7756 120.7756 119.0354 121.5138 119.4506 122.3187 121.855 115.8263 118.842 120.5428 120.5422 115.5271 107.6382 105.3604 113.1245 108.133 106.4101 108.1331 105.3605 106.4101 115.5271 113.1244 107.6382 108.6083 108.6078 101.8359 112.6018 112.2589 112.2589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 17 17 17 19 19 19 15 15 15 18 18 18 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 21 12 13 21 6 13 21 6 13 21 6 13 21 6 12 21 6 12 21 6 12 -0.2139 179.9533 179.899 0.0662 0.3758 -176.5338 -179.7308 3.3597 0.0442 -179.8671 179.8734 -0.0379 -0.0442 -179.8734 179.8672 0.0379 0.2138 -179.8991 -179.9533 -0.0662 -0.3757 176.5338 179.7308 -3.3596 -30.1847 -152.9539 88.4308 152.9585 30.1894 -88.426 67.5784 -172.0992 -44.2395 -57.1062 63.2163 -168.9241 -174.6933 -54.3708 73.4888 174.6939 54.3712 -73.4884 -67.5776 172.0996 44.24 57.1068 -63.216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0125521747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.551,1.1903,-.0001;1.9177,1.2017,0;2.659,0,.0001;1.9177,-1.2017,0;.551,-1.1903,-.0001;-.1941,0,-.0001;3.7485,0,.0003;-.0271,2.1111,-.0002;2.4232,2.1694,0;2.4232,-2.1694,0;-.0271,-2.1111,-.0003;-2.4113,1.3867,.0001;-2.4113,-1.3867,.0001;-2.1536,1.9976,-.8829;-3.502,-1.2526,.0001;-1.6412,0,0;-2.1535,1.9975,.8831;-2.1536,-1.9976,-.8829;-3.502,1.2526,.0001;-2.1535,-1.9975,.8831;-1.6492,0,-1.18; 0.000000 1.366691 0.000000 2.420776 1.411981 0.000000 2.754880 2.403461 1.411971 0.000000 2.380546 2.754892 2.420778 1.366693 0.000000 1.404280 2.429790 2.853101 2.429789 1.404289 0.000000 3.411780 2.189958 1.089479 2.189948 3.411779 3.942580 0.000000 1.087312 2.146917 3.416430 3.841518 3.351646 2.117720 4.325722 0.000000 2.112723 1.091742 2.182177 3.408813 3.846078 3.399491 2.542179 2.450991 0.000000 3.846068 3.408814 2.182165 1.091743 2.112722 3.399494 2.542161 4.932223 4.338788 0.000000 3.351642 3.841528 3.416434 2.146928 1.087310 2.117725 4.325723 4.222255 4.932231 2.451004 0.000000 2.968840 4.332927 5.256482 5.043806 3.926346 2.615104 6.313913 2.491806 4.897424 6.001493 4.233085 0.000000 3.926331 5.043807 5.256495 4.332955 2.968863 2.615104 6.313927 4.233063 6.001486 4.897465 2.491841 2.773336 0.000000 2.957384 4.241242 5.284976 5.252679 4.272830 2.934175 6.293213 2.305173 4.664296 6.252230 4.709865 1.104229 3.507062 0.000000 4.732334 5.949538 6.287046 5.419941 4.053537 3.537123 7.357884 4.836290 6.842380 5.995707 3.579373 2.855808 1.098899 3.627989 0.000000 2.494521 3.756302 4.300186 3.756315 2.494544 1.447085 5.389665 2.657451 4.607106 4.607127 2.657481 1.586157 1.586164 2.243329 2.243151 0.000000 2.957395 4.241175 5.284845 5.252565 4.272768 2.934144 6.293051 2.305347 4.664261 6.252112 4.709850 1.104233 3.506954 1.766018 3.627876 2.243277 0.000000 4.272812 5.252686 5.285003 4.241291 2.957417 2.934172 6.293244 4.709841 6.252227 4.664366 2.305212 3.507033 1.104228 3.995211 1.775646 2.243320 4.368012 0.000000 4.053512 5.419914 6.287031 5.949534 4.732341 3.537116 7.357868 3.579341 5.995668 6.842385 4.836304 1.098900 2.855791 1.775650 2.505290 2.243135 1.775651 3.627930 0.000000 4.272725 5.252537 5.284821 4.241162 2.957376 2.934112 6.293028 4.709802 6.252080 4.664261 2.305352 3.506961 1.104231 4.368033 1.775654 2.243273 3.994980 1.766024 3.627888 0.000000 2.765830 3.944500 4.466873 3.944510 2.765843 1.873330 5.525175 2.911999 4.762639 4.762657 2.912001 1.973873 1.973880 2.081624 2.528791 1.180000 2.915585 2.081599 2.528759 2.915574 0.000000 C7H12BN 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 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:-.5761,1.1903,-.0132;-1.9427,1.2017,-.0024;-2.684,0,.0034;-1.9428,-1.2017,-.0024;-.5762,-1.1903,-.0132;.169,0,-.0191;-3.7735,0,.0119;.002,2.1111,-.0177;-2.4482,2.1694,.0016;-2.4482,-2.1694,.0016;.002,-2.1111,-.0176;2.3861,1.3867,-.0369;2.3861,-1.3867,-.0369;2.1354,1.9976,.8481;3.4768,-1.2526,-.0457;1.616,0,-.0307;2.1213,1.9975,-.9179;2.1355,-1.9976,.8481;3.4768,1.2526,-.0456;2.1213,-1.9975,-.9179;1.6334,0,1.1491; 3.2178780 1.1844055 0.8793831 -14.53271 -10.36187 -10.36186 -10.34018 -10.33631 -10.33630 -10.24134 -10.24131 -6.77524 -1.07683 -0.92869 -0.88596 -0.77961 -0.75619 -0.75374 -0.72089 -0.66488 -0.60047 -0.60026 -0.56883 -0.54528 -0.54213 -0.49867 -0.46935 -0.46867 -0.46084 -0.43692 -0.43027 -0.41958 -0.40628 -0.37323 -0.35518 -0.26240 -0.00458 0.03536 0.12590 0.14722 0.16157 0.17648 0.18559 0.19406 0.20392 0.21656 0.22958 0.24761 0.25202 0.25704 0.26400 0.28278 0.30507 0.34828 0.34919 0.38070 0.38745 0.39668 0.41654 0.44186 0.46199 0.46875 0.49521 0.51381 0.52202 0.52953 0.53559 0.55835 0.56327 0.57041 0.58185 0.59892 0.61145 0.65202 0.67011 0.68532 0.68828 0.69945 0.70528 0.71796 0.74681 0.76101 0.76546 0.77604 0.78314 0.78947 0.79600 0.80384 0.82567 0.82689 0.83236 0.84235 0.85527 0.89773 0.91106 0.94245 0.96312 0.98266 0.98741 1.03940 1.06127 1.06274 1.13482 1.17574 1.18559 1.20458 1.24724 1.27944 1.30036 1.31694 1.31714 1.34842 1.40506 1.40612 1.41374 1.41995 1.48510 1.51047 1.53086 1.64946 1.65870 1.67811 1.69677 1.71488 1.75027 1.75668 1.78941 1.80735 1.81688 1.82428 1.83766 1.86049 1.86102 1.86877 1.91230 1.91442 1.93869 1.95952 1.99459 2.01418 2.02288 2.04024 2.05155 2.05745 2.06092 2.06146 2.11027 2.13856 2.16146 2.16207 2.18914 2.20527 2.22214 2.23520 2.25573 2.28671 2.39114 2.39402 2.41239 2.44660 2.46461 2.49699 2.50999 2.55624 2.56121 2.59248 2.66138 2.66513 2.69216 2.73372 2.73596 2.78339 2.79412 2.79851 2.80240 2.83894 2.85757 2.87129 2.97878 3.00737 3.02870 3.07162 3.09758 3.11371 3.12059 3.17556 3.21380 3.42262 3.68399 1-A. -4.5331 -0.0000 -0.0717 4.5337 -55.6699 -52.3757 -59.7511 0.0000 -0.0465 -0.0001 0.2623 3.5565 -3.8189 0.0000 -0.0465 -0.0001 -43.2355 0.0001 -0.7432 -19.7623 -0.0000 0.7896 -0.4303 -0.0000 1.4801 -0.0000 -1223.5973 -506.6563 -88.3194 0.0002 1.6592 -0.0000 -0.0003 -0.9651 -0.0001 -309.3602 -249.3127 -106.5820 0.0000 3.1368 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.5634,1.1537,-.1592;1.9394,1.1959,.0186;2.6456,0,.1103;1.9394,-1.1959,.0185;.5634,-1.1537,-.1593;-.1122,0,-.2504;3.7281,0,.2524;-.0345,2.061,-.2352;2.4419,2.1612,.086;2.4419,-2.1612,.0859;-.0344,-2.061,-.2353;-2.3922,1.3516,.0831;-2.3922,-1.3516,.0831;-2.0912,2.2954,-.4055;-3.4871,-1.2985,-.034;-1.7499,0,-.5493;-2.1987,1.4588,1.167;-2.0912,-2.2954,-.4055;-3.4871,1.2985,-.0341;-2.1987,-1.4587,1.1671;-1.782,0,-1.784; 0.000000 1.388032 0.000000 2.395688 1.391877 0.000000 2.728631 2.391739 1.391877 0.000000 2.307438 2.728630 2.395687 1.388032 0.000000 1.340087 2.389847 2.781314 2.389848 1.340087 0.000000 3.393465 2.164317 1.091739 2.164318 3.393465 3.873053 0.000000 1.089187 2.169967 3.398499 3.816726 3.270701 2.062499 4.317637 0.000000 2.145703 1.090438 2.170955 3.395189 3.818102 3.362689 2.520484 2.499130 0.000000 3.818102 3.395189 2.170956 1.090438 2.145703 3.362690 2.520485 4.905377 4.322483 0.000000 3.270701 3.816726 3.398499 2.169967 1.089187 2.062499 4.317637 4.121954 4.905377 2.499130 0.000000 2.972168 4.334884 5.216105 5.025616 3.882201 2.671459 6.270079 2.482668 4.901496 5.975754 4.160112 0.000000 3.882182 5.025595 5.216088 4.334878 2.972168 2.671450 6.270061 4.160090 5.975729 4.901494 2.482685 2.703271 0.000000 2.900210 4.199344 5.288925 5.349258 4.359389 3.034717 6.290154 2.077087 4.561692 6.375956 4.820526 1.104561 3.691927 0.000000 4.736636 5.972536 6.270354 5.427709 4.055058 3.622554 7.336691 4.821546 6.865681 5.992698 3.541597 2.869764 1.102416 3.873317 0.000000 2.614274 3.919556 4.444692 3.919550 2.614266 1.664704 5.536283 2.699798 4.758737 4.758729 2.699784 1.624634 1.624634 2.325109 2.229256 0.000000 3.079166 4.302504 5.168366 5.048728 4.026590 2.913844 6.171796 2.648184 4.816380 5.984042 4.363377 1.106313 3.018382 1.784524 3.271826 2.296762 0.000000 4.359373 5.349233 5.288892 4.199308 2.900180 3.034701 6.290119 4.820519 6.375933 4.561652 2.077052 3.691928 1.104561 4.590837 1.755131 2.325110 4.071624 0.000000 4.055062 5.427718 6.270366 5.972549 4.736647 3.622559 7.336705 3.541596 5.992705 6.865695 4.821555 1.102416 2.869760 1.755130 2.596933 2.229255 1.768717 3.873316 0.000000 4.026544 5.048685 5.168351 4.302525 3.079203 2.913837 6.171780 4.363310 5.983983 4.816423 2.648276 3.018378 1.106313 4.071622 1.768717 2.296761 2.917462 1.784523 3.271816 0.000000 3.077696 4.304464 4.815881 4.304430 3.077651 2.267241 5.874388 3.114587 5.099988 5.099936 3.114506 2.384393 2.384394 2.695338 2.766909 1.235172 3.318184 2.695342 2.766910 3.318185 0.000000 C7H12BN 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 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:-.5786,1.1537,.0971;-1.958,1.1959,-.0519;-2.666,0,-.1288;-1.958,-1.1959,-.0518;-.5786,-1.1537,.0971;.0988,0,.1741;-3.7512,0,-.2481;.0207,2.061,.1605;-2.4618,2.1612,-.1087;-2.4618,-2.1612,-.1086;.0207,-2.061,.1606;2.3713,1.3516,-.2071;2.3713,-1.3516,-.2072;2.0806,2.2954,.2877;3.4684,-1.2985,-.113;1.7424,0,.4385;2.1551,1.4588,-1.2868;2.0806,-2.2954,.2876;3.4684,1.2985,-.113;2.1551,-1.4587,-1.2869;1.8004,0,1.6724; 3.2203988 1.1591025 0.8837215 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= 195 195 195 195 195 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 -1.78346937e+00 -1.01218867e-06 -2.81998236e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 1 1 1 1 1 -0.031726261 -0.032375155 0.002796088 0.024154847 -0.012024588 -0.002599246 -0.021337269 0.000005840 -0.000061473 0.024150717 0.012015421 -0.002599108 -0.031728764 0.032383720 0.002794306 0.091450752 -0.000003047 0.023245905 0.000302686 0.000000244 0.000452295 -0.002130499 -0.001029357 0.001433153 0.000350951 -0.000466900 0.000045340 0.000350346 0.000467552 0.000044924 -0.002130522 0.001027805 0.001434528 0.002130650 0.022382981 0.025405297 0.002133234 -0.022378540 0.025402959 -0.001672659 0.001410662 0.002120748 0.000368662 0.001208165 -0.000174647 -0.045734070 -0.000003163 -0.049814248 -0.005257417 0.006743349 0.003870687 -0.001672586 -0.001412521 0.002121244 0.000369392 -0.001207713 -0.000175341 -0.005257472 -0.006744686 0.003871212 0.002885281 -0.000000070 -0.039614624 0.091450752 0.019363072 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -353.222088207673 -353.222089585775 -0.000001378101 -353.222089661294 -0.000000075520 -353.222089677716 -0.000000016422 -353.222089679126 -0.000000001410 -353.222089679305 -0.000000000179 -353.222089679315 -0.000000000009 -353.222089679319 -0.000000000004 -353.222089679 8 3.489604483209e+02 -1.653981022973e+03 5.325722736748e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572782864 LenY= 1572744398 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) PT1413.600S Wed Sep 4 10:37:50 2024 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 C C N H H H H H C C H H B H H H H H 0.092070 -0.038218 0.023825 -0.038220 0.092072 -0.042132 0.043795 0.060402 0.046000 0.046001 0.060402 -0.082307 -0.082307 0.022776 0.038053 -0.318242 0.000898 0.022777 0.038054 0.000899 0.013401 -0.00000 -14.51945 -10.37409 -10.37409 -10.35704 -10.34578 -10.34576 -10.23176 -10.23174 -6.79300 -1.09724 -0.94136 -0.89694 -0.76877 -0.76594 -0.75185 -0.71552 -0.66596 -0.61546 -0.58870 -0.57463 -0.55312 -0.54479 -0.49544 -0.48602 -0.46299 -0.44976 -0.42611 -0.41578 -0.41469 -0.39284 -0.37905 -0.34056 -0.32007 -0.00401 0.01998 0.11950 0.15855 0.16210 0.17898 0.18795 0.19302 0.20940 0.21474 0.23924 0.24071 0.25636 0.27439 0.28645 0.30627 0.31482 0.32708 0.32930 0.34000 0.35459 0.38176 0.39152 0.42839 0.45980 0.46046 0.46975 0.48568 0.50099 0.51922 0.52991 0.53191 0.54350 0.55303 0.56739 0.59180 0.62670 0.64715 0.67193 0.68241 0.69609 0.70525 0.72341 0.73674 0.73960 0.75360 0.75542 0.76462 0.76924 0.78221 0.79358 0.80131 0.81848 0.82002 0.82530 0.82763 0.84820 0.86085 0.88286 0.89538 0.95899 0.96440 1.00223 1.01721 1.03341 1.11231 1.14355 1.14852 1.17147 1.21510 1.23647 1.29359 1.29964 1.32709 1.33237 1.35533 1.37099 1.39896 1.42058 1.42964 1.48812 1.49889 1.50446 1.61709 1.63969 1.67264 1.68117 1.68483 1.71897 1.74053 1.74533 1.78434 1.80056 1.80069 1.82457 1.83142 1.84218 1.88637 1.90351 1.92311 1.93061 1.94929 1.97621 1.98426 1.98906 1.99424 2.01726 2.02913 2.03256 2.06194 2.07136 2.07942 2.12525 2.15663 2.17405 2.18648 2.22388 2.25433 2.28519 2.29046 2.35644 2.36385 2.39596 2.44862 2.46450 2.47667 2.49018 2.51694 2.54698 2.60373 2.60563 2.62599 2.65770 2.68776 2.71681 2.75740 2.77060 2.77640 2.78116 2.82965 2.85302 2.86877 2.95960 3.01632 3.05408 3.06557 3.08903 3.12808 3.15306 3.18464 3.19943 3.38367 3.72829 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 C C N H H H H H C C H H B H H H H H 0.102963 -0.048187 0.051066 -0.048186 0.102965 -0.108363 0.052385 0.064296 0.052329 0.052328 0.064296 -0.158658 -0.158657 0.009756 0.026174 -0.020414 0.003939 0.009754 0.026174 0.003940 -0.079900 -0.00000 -2.44416222e+00 1.46684448e-05 -3.49889896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2124 0.0000 -0.8893 6.2758 -55.9040 -51.7022 -61.2881 0.0001 -0.7530 -0.0002 0.3941 4.5959 -4.9900 0.0001 -0.7530 -0.0002 -55.5672 0.0001 -6.4172 -20.6427 -0.0000 -5.2281 -6.0583 0.0002 1.4207 0.0002 -1237.6614 -479.4052 -118.6679 -0.0001 6.4928 0.0001 -0.0012 -12.0287 0.0001 -304.4322 -260.6957 -108.7223 -0.0007 4.5359 0.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -353.2220897 4.164E-9 9.578E-6 0.3147123,3.416944,-3.7316563,-0.0000419,-0.4754523,0.0001912 C01 [X(C7H12B1N1)] 2.4362906 0.0000047 0.4010486 -0.000009220 -0.000016741 -0.000000224 0.000005554 -0.000001247 -0.000002187 -0.000004836 0.000000026 0.000008146 0.000005532 0.000001312 -0.000002228 -0.000009044 0.000016296 -0.000000386 0.000019563 0.000000323 0.000006327 0.000001189 0.000000013 -0.000000840 0.000005628 0.000000101 0.000000600 -0.000000726 -0.000000733 -0.000000419 -0.000000734 0.000000745 -0.000000425 0.000005985 0.000000149 0.000000616 -0.000022179 -0.000006875 0.000006903 -0.000022729 0.000006809 0.000007012 0.000005180 -0.000004060 -0.000013795 0.000002571 -0.000015337 0.000004004 0.000009699 -0.000000016 -0.000030603 0.000003413 -0.000010417 -0.000001559 0.000004781 0.000004076 -0.000013765 0.000002553 0.000015229 0.000004024 0.000003512 0.000010425 -0.000001597 -0.000005694 -0.000000077 0.000030397 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.5634,1.1537,-.1592;1.9394,1.1959,.0186;2.6456,0,.1103;1.9394,-1.1959,.0185;.5634,-1.1537,-.1593;-.1122,0,-.2504;3.7281,0,.2524;-.0345,2.061,-.2352;2.4419,2.1612,.086;2.4419,-2.1612,.0859;-.0344,-2.061,-.2353;-2.3922,1.3516,.0831;-2.3922,-1.3516,.0831;-2.0912,2.2954,-.4055;-3.4871,-1.2985,-.034;-1.7499,0,-.5493;-2.1987,1.4588,1.167;-2.0912,-2.2954,-.4055;-3.4871,1.2985,-.0341;-2.1987,-1.4587,1.1671;-1.782,0,-1.784; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 57 C1[X(C7H12BN)] 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 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.5634,1.1537,-.1592;1.9394,1.1959,.0186;2.6456,0,.1103;1.9394,-1.1959,.0185;.5634,-1.1537,-.1593;-.1122,0,-.2504;3.7281,0,.2524;-.0345,2.061,-.2352;2.4419,2.1612,.086;2.4419,-2.1612,.0859;-.0344,-2.061,-.2353;-2.3922,1.3516,.0831;-2.3922,-1.3516,.0831;-2.0912,2.2954,-.4055;-3.4871,-1.2985,-.034;-1.7499,0,-.5493;-2.1987,1.4588,1.167;-2.0912,-2.2954,-.4055;-3.4871,1.2985,-.0341;-2.1987,-1.4587,1.1671;-1.782,0,-1.784; 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 12 12 14 1 1 1 1 1 12 12 1 1 11 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "43_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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 21 1.388 1.3401 1.0892 1.3919 1.0904 1.3919 1.0917 1.388 1.0904 1.3401 1.0892 1.6647 1.1046 1.6246 1.1063 1.1024 1.1024 1.6246 1.1046 1.1063 1.2352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 17 15 15 15 16 16 18 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 17 19 17 19 19 16 18 20 18 20 20 12 13 21 13 21 21 122.3186 121.8549 115.8264 119.0355 119.4505 121.5138 118.4488 120.7756 120.7756 119.0354 121.5138 119.4506 122.3187 121.855 115.8263 118.842 120.5428 120.5422 115.5271 107.6382 105.3604 113.1245 108.133 106.4101 108.1331 105.3605 106.4101 115.5271 113.1244 107.6382 108.6083 108.6078 101.8359 112.6018 112.2589 112.2589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 17 17 17 19 19 19 15 15 15 18 18 18 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 21 12 13 21 6 13 21 6 13 21 6 13 21 6 12 21 6 12 21 6 12 21 -0.2139 179.9533 179.899 0.0662 0.3758 -176.5338 -179.7308 3.3597 0.0442 -179.8671 179.8734 -0.0379 -0.0442 -179.8734 179.8672 0.0379 0.2138 -179.8991 -179.9533 -0.0662 -0.3757 176.5338 179.7308 -3.3596 -30.1847 -152.9539 88.4308 152.9585 30.1894 -88.426 67.5784 -172.0992 -44.2395 -57.1062 63.2163 -168.9241 -174.6933 -54.3708 73.4888 174.6939 54.3712 -73.4884 -67.5776 172.0996 44.24 57.1068 -63.216 168.9244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00207 0.00220 0.00278 0.01165 0.01708 0.01790 0.02237 0.02466 0.02571 0.02685 0.02768 0.03113 0.03128 0.03523 0.03531 0.03855 0.03888 0.04240 0.04770 0.09015 0.09951 0.10250 0.10447 0.10822 0.10860 0.11018 0.11526 0.12033 0.12671 0.12811 0.13199 0.15010 0.16863 0.19722 0.20379 0.20441 0.21218 0.22653 0.24480 0.28122 0.31153 0.33029 0.33143 0.33428 0.33538 0.34114 0.34220 0.36658 0.36961 0.37032 0.37746 0.38094 0.44669 0.46015 0.50881 0.53316 0.57185 Angle between quadratic step and forces= 42.78 degrees. 1 2 0.00021212 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.62300 2.53240 2.05826 2.63027 2.06063 2.63027 2.06309 2.62300 2.06063 2.53240 2.05827 3.14583 2.08732 3.07011 2.09063 2.08326 2.08327 3.07011 2.08732 2.09063 2.33414 2.13486 2.12677 2.02155 2.07756 2.08481 2.12082 2.06732 2.10793 2.10793 2.07756 2.12082 2.08481 2.13486 2.12677 2.02155 2.07418 2.10387 2.10386 2.01633 1.87864 1.83889 1.97440 1.88728 1.85721 1.88728 1.83889 1.85721 2.01633 1.97439 1.87864 1.89557 1.89556 1.77737 1.96527 1.95929 1.95929 -0.00373 3.14078 3.13983 0.00116 0.00656 -3.08110 -3.13689 0.05864 0.00077 -3.13927 3.13938 -0.00066 -0.00077 -3.13938 3.13927 0.00066 0.00373 -3.13983 -3.14078 -0.00116 -0.00656 3.08110 3.13689 -0.05864 -0.52682 -2.66955 1.54341 2.66963 0.52690 -1.54332 1.17947 -3.00370 -0.77213 -0.99669 1.10333 -2.94828 -3.04897 -0.94895 1.28262 3.04898 0.94896 -1.28261 -1.17945 3.00371 0.77213 0.99670 -1.10333 2.94829 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00022 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00016 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00004 -0.00004 0.00002 0.00002 -0.00025 0.00009 -0.00002 -0.00012 0.00030 0.00003 0.00030 -0.00003 0.00003 -0.00025 -0.00012 0.00009 -0.00011 -0.00011 0.00007 0.00010 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00012 -0.00003 -0.00010 0.00008 -0.00000 0.00006 -0.00002 -0.00008 -0.00006 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00004 0.00012 0.00003 0.00011 0.00008 0.00008 0.00008 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00004 0.00026 0.00012 0.00023 0.00010 -0.00005 0.00007 -0.00011 0.00003 -0.00008 -0.00009 0.00006 -0.00006 -0.00028 -0.00013 -0.00025 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00022 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00016 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00004 -0.00004 0.00002 0.00002 -0.00025 0.00009 -0.00002 -0.00012 0.00030 0.00003 0.00030 -0.00003 0.00003 -0.00025 -0.00012 0.00009 -0.00011 -0.00011 0.00007 0.00010 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00012 -0.00003 -0.00010 0.00008 -0.00000 0.00006 -0.00002 -0.00008 -0.00006 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00004 0.00012 0.00003 0.00011 0.00008 0.00008 0.00008 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00004 0.00026 0.00012 0.00023 0.00010 -0.00005 0.00007 -0.00011 0.00003 -0.00008 -0.00009 0.00006 -0.00006 -0.00028 -0.00013 -0.00025 2.62301 2.53237 2.05826 2.63025 2.06063 2.63026 2.06309 2.62301 2.06063 2.53238 2.05826 3.14606 2.08733 3.07010 2.09062 2.08325 2.08325 3.07011 2.08733 2.09062 2.33398 2.13489 2.12670 2.02159 2.07756 2.08479 2.12083 2.06730 2.10794 2.10794 2.07756 2.12083 2.08479 2.13489 2.12670 2.02159 2.07415 2.10389 2.10388 2.01608 1.87873 1.83886 1.97428 1.88758 1.85723 1.88758 1.83886 1.85724 2.01608 1.97427 1.87873 1.89546 1.89546 1.77744 1.96538 1.95930 1.95930 -0.00375 3.14078 3.13980 0.00114 0.00651 -3.08121 -3.13692 0.05853 0.00085 -3.13927 3.13944 -0.00068 -0.00085 -3.13944 3.13928 0.00068 0.00375 -3.13980 -3.14078 -0.00114 -0.00651 3.08121 3.13693 -0.05853 -0.52675 -2.66947 1.54348 2.66963 0.52691 -1.54332 1.17953 -3.00377 -0.77208 -0.99643 1.10345 -2.94805 -3.04888 -0.94900 1.28269 3.04887 0.94899 -1.28270 -1.17954 3.00376 0.77208 0.99643 -1.10346 2.94804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000760 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.696337e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 16 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 21 1.388 1.3401 1.0892 1.3919 1.0904 1.3919 1.0917 1.388 1.0904 1.3401 1.0892 1.6647 1.1046 1.6246 1.1063 1.1024 1.1024 1.6246 1.1046 1.1063 1.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 16 16 17 15 15 15 16 16 18 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 16 17 19 17 19 19 16 18 20 18 20 20 12 13 21 13 21 21 122.3186 121.8549 115.8264 119.0355 119.4505 121.5138 118.4488 120.7756 120.7756 119.0354 121.5138 119.4506 122.3187 121.855 115.8263 118.842 120.5428 120.5422 115.5271 107.6382 105.3604 113.1245 108.133 106.4101 108.1331 105.3605 106.4101 115.5271 113.1244 107.6382 108.6083 108.6078 101.8359 112.6018 112.2589 112.2589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 14 17 17 17 19 19 19 15 15 15 18 18 18 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 12 13 21 12 13 21 6 13 21 6 13 21 6 13 21 6 12 21 6 12 21 6 12 -0.2139 179.9533 179.899 0.0662 0.3758 -176.5338 -179.7308 3.3597 0.0442 -179.8671 179.8734 -0.0379 -0.0442 -179.8734 179.8672 0.0379 0.2138 -179.8991 -179.9533 -0.0662 -0.3757 176.5338 179.7308 -3.3596 -30.1847 -152.9539 88.4308 152.9585 30.1894 -88.426 67.5784 -172.0992 -44.2395 -57.1062 63.2163 -168.9241 -174.6933 -54.3708 73.4888 174.6939 54.3712 -73.4884 -67.5776 172.0996 44.24 57.1068 -63.216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 195 A 186 A 186 309 195 33 33 419.2386726019 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 -0.0124613039 0.000000 1.388032 0.000000 2.395688 1.391877 0.000000 2.728631 2.391739 1.391877 0.000000 2.307438 2.728630 2.395687 1.388032 0.000000 1.340087 2.389847 2.781314 2.389848 1.340087 0.000000 3.393465 2.164317 1.091739 2.164318 3.393465 3.873053 0.000000 1.089187 2.169967 3.398499 3.816726 3.270701 2.062499 4.317637 0.000000 2.145703 1.090438 2.170955 3.395189 3.818102 3.362689 2.520484 2.499130 0.000000 3.818102 3.395189 2.170956 1.090438 2.145703 3.362690 2.520485 4.905377 4.322483 0.000000 3.270701 3.816726 3.398499 2.169967 1.089187 2.062499 4.317637 4.121954 4.905377 2.499130 0.000000 2.972168 4.334884 5.216105 5.025616 3.882201 2.671459 6.270079 2.482668 4.901496 5.975754 4.160112 0.000000 3.882182 5.025595 5.216088 4.334878 2.972168 2.671450 6.270061 4.160090 5.975729 4.901494 2.482685 2.703271 0.000000 2.900210 4.199344 5.288925 5.349258 4.359389 3.034717 6.290154 2.077087 4.561692 6.375956 4.820526 1.104561 3.691927 0.000000 4.736636 5.972536 6.270354 5.427709 4.055058 3.622554 7.336691 4.821546 6.865681 5.992698 3.541597 2.869764 1.102416 3.873317 0.000000 2.614274 3.919556 4.444692 3.919550 2.614266 1.664704 5.536283 2.699798 4.758737 4.758729 2.699784 1.624634 1.624634 2.325109 2.229256 0.000000 3.079166 4.302504 5.168366 5.048728 4.026590 2.913844 6.171796 2.648184 4.816380 5.984042 4.363377 1.106313 3.018382 1.784524 3.271826 2.296762 0.000000 4.359373 5.349233 5.288892 4.199308 2.900180 3.034701 6.290119 4.820519 6.375933 4.561652 2.077052 3.691928 1.104561 4.590837 1.755131 2.325110 4.071624 0.000000 4.055062 5.427718 6.270366 5.972549 4.736647 3.622559 7.336705 3.541596 5.992705 6.865695 4.821555 1.102416 2.869760 1.755130 2.596933 2.229255 1.768717 3.873316 0.000000 4.026544 5.048685 5.168351 4.302525 3.079203 2.913837 6.171780 4.363310 5.983983 4.816423 2.648276 3.018378 1.106313 4.071622 1.768717 2.296761 2.917462 1.784523 3.271816 0.000000 3.077696 4.304464 4.815881 4.304430 3.077651 2.267241 5.874388 3.114587 5.099988 5.099936 3.114506 2.384393 2.384394 2.695338 2.766909 1.235172 3.318184 2.695342 2.766910 3.318185 0.000000 C7H12BN 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 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:-.5786,1.1537,.0971;-1.958,1.1959,-.0519;-2.666,0,-.1288;-1.958,-1.1959,-.0518;-.5786,-1.1537,.0971;.0988,0,.1741;-3.7512,0,-.2481;.0207,2.061,.1605;-2.4618,2.1612,-.1087;-2.4618,-2.1612,-.1086;.0207,-2.061,.1606;2.3713,1.3516,-.2071;2.3713,-1.3516,-.2072;2.0806,2.2954,.2877;3.4684,-1.2985,-.113;1.7424,0,.4385;2.1551,1.4588,-1.2868;2.0806,-2.2954,.2876;3.4684,1.2985,-.113;2.1551,-1.4587,-1.2869;1.8004,0,1.6724; 3.2203988 1.1591025 0.8837215 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -353.222089679321 -353.222089679 1 3.489604490480e+02 -1.653981020481e+03 5.325722704557e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572782864 LenY= 1572744398 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. 6287 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=317988111. 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= 17391 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= 7.65D-15 1.52D-09 XBig12= 5.63D+01 3.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.65D-15 1.52D-09 XBig12= 5.38D+00 5.36D-01. 63 vectors produced by pass 2 Test12= 7.65D-15 1.52D-09 XBig12= 7.42D-02 5.45D-02. 63 vectors produced by pass 3 Test12= 7.65D-15 1.52D-09 XBig12= 8.83D-04 4.08D-03. 63 vectors produced by pass 4 Test12= 7.65D-15 1.52D-09 XBig12= 6.35D-06 2.65D-04. 63 vectors produced by pass 5 Test12= 7.65D-15 1.52D-09 XBig12= 3.04D-08 2.45D-05. 45 vectors produced by pass 6 Test12= 7.65D-15 1.52D-09 XBig12= 1.26D-10 1.22D-06. 10 vectors produced by pass 7 Test12= 7.65D-15 1.52D-09 XBig12= 4.81D-13 7.34D-08. 3 vectors produced by pass 8 Test12= 7.65D-15 1.52D-09 XBig12= 1.84D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 436 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.404 -0.000 100.164 5.661 -0.001 61.458 123.007 -0.000 115.365 7.169 -0.001 72.087 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT714.500S Wed Sep 4 10:38:52 2024 -14.51945 -10.37409 -10.37409 -10.35704 -10.34578 -10.34576 -10.23176 -10.23174 -6.79300 -1.09724 -0.94136 -0.89694 -0.76877 -0.76594 -0.75185 -0.71552 -0.66596 -0.61546 -0.58870 -0.57463 -0.55312 -0.54479 -0.49544 -0.48602 -0.46299 -0.44976 -0.42611 -0.41578 -0.41469 -0.39284 -0.37905 -0.34056 -0.32007 -0.00401 0.01998 0.11950 0.15855 0.16210 0.17898 0.18795 0.19302 0.20940 0.21474 0.23924 0.24071 0.25636 0.27439 0.28645 0.30627 0.31482 0.32708 0.32930 0.34000 0.35459 0.38176 0.39152 0.42839 0.45980 0.46046 0.46975 0.48568 0.50099 0.51922 0.52991 0.53191 0.54350 0.55303 0.56739 0.59180 0.62670 0.64715 0.67193 0.68241 0.69609 0.70525 0.72341 0.73674 0.73960 0.75360 0.75542 0.76462 0.76924 0.78221 0.79358 0.80131 0.81848 0.82002 0.82530 0.82763 0.84820 0.86085 0.88286 0.89538 0.95899 0.96440 1.00223 1.01721 1.03341 1.11231 1.14355 1.14852 1.17147 1.21510 1.23647 1.29359 1.29964 1.32709 1.33237 1.35533 1.37099 1.39896 1.42058 1.42964 1.48812 1.49889 1.50446 1.61709 1.63969 1.67264 1.68117 1.68483 1.71897 1.74053 1.74533 1.78434 1.80056 1.80069 1.82457 1.83142 1.84218 1.88637 1.90351 1.92311 1.93061 1.94929 1.97621 1.98426 1.98906 1.99424 2.01726 2.02913 2.03256 2.06194 2.07136 2.07942 2.12525 2.15663 2.17405 2.18648 2.22388 2.25433 2.28519 2.29046 2.35644 2.36385 2.39596 2.44862 2.46450 2.47667 2.49018 2.51693 2.54698 2.60373 2.60563 2.62599 2.65770 2.68776 2.71681 2.75740 2.77060 2.77640 2.78116 2.82965 2.85302 2.86877 2.95960 3.01632 3.05408 3.06557 3.08903 3.12808 3.15306 3.18464 3.19943 3.38367 3.72829 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 C C N H H H H H C C H H B H H H H H 0.102963 -0.048187 0.051066 -0.048186 0.102965 -0.108363 0.052385 0.064296 0.052329 0.052328 0.064296 -0.158658 -0.158657 0.009756 0.026174 -0.020414 0.003939 0.009754 0.026174 0.003940 -0.079900 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 C C C C C N C C B 0.167259 0.004141 0.103451 0.004142 0.167261 -0.108363 -0.118788 -0.118789 -0.100314 0.00000 -2.44416236e+00 1.46834444e-05 -3.49890004e-01 1.22404016e+02 -1.28185379e-04 1.00164026e+02 5.66120177e+00 -5.16648550e-04 6.14575969e+01 -48.2880 -0.0006 0.0005 0.0008 2.1417 3.5043 16.3497 121.9109 186.5757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000030392 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.5634,1.1537,-.1592;1.9394,1.1959,.0186;2.6456,0,.1103;1.9394,-1.1959,.0185;.5634,-1.1537,-.1593;-.1122,0,-.2504;3.7281,0,.2524;-.0345,2.061,-.2352;2.4419,2.1612,.086;2.4419,-2.1612,.0859;-.0344,-2.061,-.2353;-2.3922,1.3516,.0831;-2.3922,-1.3516,.0831;-2.0912,2.2954,-.4055;-3.4871,-1.2985,-.034;-1.7499,0,-.5493;-2.1987,1.4588,1.167;-2.0912,-2.2954,-.4055;-3.4871,1.2985,-.0341;-2.1987,-1.4587,1.1671;-1.782,0,-1.784; Gaussian 16 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H12BN)] 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 0 0 0 0 0 0 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:.5634,1.1537,-.1592;1.9394,1.1959,.0186;2.6456,0,.1103;1.9394,-1.1959,.0185;.5634,-1.1537,-.1593;-.1122,0,-.2504;3.7281,0,.2524;-.0345,2.061,-.2352;2.4419,2.1612,.086;2.4419,-2.1612,.0859;-.0344,-2.061,-.2353;-2.3922,1.3516,.0831;-2.3922,-1.3516,.0831;-2.0912,2.2954,-.4055;-3.4871,-1.2985,-.034;-1.7499,0,-.5493;-2.1987,1.4588,1.167;-2.0912,-2.2954,-.4055;-3.4871,1.2985,-.0341;-2.1987,-1.4587,1.1671;-1.782,0,-1.784; chk=43_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 12 12 14 1 1 1 1 1 12 12 1 1 11 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "43_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 447 A 447 663 504 33 33 419.2386726019 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 -0.0124613039 0.000000 1.388032 0.000000 2.395688 1.391877 0.000000 2.728631 2.391739 1.391877 0.000000 2.307438 2.728630 2.395687 1.388032 0.000000 1.340087 2.389847 2.781314 2.389848 1.340087 0.000000 3.393465 2.164317 1.091739 2.164318 3.393465 3.873053 0.000000 1.089187 2.169967 3.398499 3.816726 3.270701 2.062499 4.317637 0.000000 2.145703 1.090438 2.170955 3.395189 3.818102 3.362689 2.520484 2.499130 0.000000 3.818102 3.395189 2.170956 1.090438 2.145703 3.362690 2.520485 4.905377 4.322483 0.000000 3.270701 3.816726 3.398499 2.169967 1.089187 2.062499 4.317637 4.121954 4.905377 2.499130 0.000000 2.972168 4.334884 5.216105 5.025616 3.882201 2.671459 6.270079 2.482668 4.901496 5.975754 4.160112 0.000000 3.882182 5.025595 5.216088 4.334878 2.972168 2.671450 6.270061 4.160090 5.975729 4.901494 2.482685 2.703271 0.000000 2.900210 4.199344 5.288925 5.349258 4.359389 3.034717 6.290154 2.077087 4.561692 6.375956 4.820526 1.104561 3.691927 0.000000 4.736636 5.972536 6.270354 5.427709 4.055058 3.622554 7.336691 4.821546 6.865681 5.992698 3.541597 2.869764 1.102416 3.873317 0.000000 2.614274 3.919556 4.444692 3.919550 2.614266 1.664704 5.536283 2.699798 4.758737 4.758729 2.699784 1.624634 1.624634 2.325109 2.229256 0.000000 3.079166 4.302504 5.168366 5.048728 4.026590 2.913844 6.171796 2.648184 4.816380 5.984042 4.363377 1.106313 3.018382 1.784524 3.271826 2.296762 0.000000 4.359373 5.349233 5.288892 4.199308 2.900180 3.034701 6.290119 4.820519 6.375933 4.561652 2.077052 3.691928 1.104561 4.590837 1.755131 2.325110 4.071624 0.000000 4.055062 5.427718 6.270366 5.972549 4.736647 3.622559 7.336705 3.541596 5.992705 6.865695 4.821555 1.102416 2.869760 1.755130 2.596933 2.229255 1.768717 3.873316 0.000000 4.026544 5.048685 5.168351 4.302525 3.079203 2.913837 6.171780 4.363310 5.983983 4.816423 2.648276 3.018378 1.106313 4.071622 1.768717 2.296761 2.917462 1.784523 3.271816 0.000000 3.077696 4.304464 4.815881 4.304430 3.077651 2.267241 5.874388 3.114587 5.099988 5.099936 3.114506 2.384393 2.384394 2.695338 2.766909 1.235172 3.318184 2.695342 2.766910 3.318185 0.000000 C7H12BN 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 0 108.89259999999999 AuxInfo=1/0/N:12,13,3,2,4,1,5,16,6/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.4/rA:21nC3C3C3C3C3NHHHHHCCHHB4HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;s16;/rC:-.5786,1.1537,.0971;-1.958,1.1959,-.0519;-2.666,0,-.1288;-1.958,-1.1959,-.0518;-.5786,-1.1537,.0971;.0988,0,.1741;-3.7512,0,-.2481;.0207,2.061,.1605;-2.4618,2.1612,-.1087;-2.4618,-2.1612,-.1086;.0207,-2.061,.1606;2.3713,1.3516,-.2071;2.3713,-1.3516,-.2072;2.0806,2.2954,.2877;3.4684,-1.2985,-.113;1.7424,0,.4385;2.1551,1.4588,-1.2868;2.0806,-2.2954,.2876;3.4684,1.2985,-.113;2.1551,-1.4587,-1.2869;1.8004,0,1.6724; 3.2203988 1.1591025 0.8837215 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= 502 502 502 502 502 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -353.423044636190 -353.510863749551 -0.087819113361 -353.601791525387 -0.090927775836 -353.601914730183 -0.000123204796 -353.601938572438 -0.000023842255 -353.601946483758 -0.000007911320 -353.601946722623 -0.000000238865 -353.601946741320 -0.000000018697 -353.601946745668 -0.000000004347 -353.601946746375 -0.000000000707 -353.601946746437 -0.000000000062 -353.601946746452 -0.000000000015 -353.601946746 12 3.514420624584e+02 -1.657262217710e+03 5.329919972075e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572344978 LenY= 1572090458 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. PT1094.200S Wed Sep 4 10:40:27 2024 -14.50913 -10.36039 -10.36038 -10.34361 -10.33225 -10.33223 -10.21818 -10.21818 -6.78297 -1.10270 -0.94676 -0.90230 -0.77290 -0.77177 -0.75844 -0.72481 -0.66617 -0.61233 -0.59328 -0.57434 -0.55122 -0.54341 -0.49735 -0.48426 -0.46570 -0.45179 -0.42944 -0.41768 -0.41480 -0.39552 -0.37729 -0.34369 -0.32449 -0.00663 0.01772 0.10399 0.12834 0.13454 0.15069 0.15496 0.15715 0.16462 0.18188 0.18533 0.20269 0.20908 0.22122 0.22468 0.23710 0.24724 0.25221 0.25387 0.27352 0.27528 0.28517 0.28707 0.29561 0.30532 0.31210 0.31353 0.32543 0.33426 0.33685 0.36576 0.36971 0.38206 0.40123 0.40678 0.40857 0.42176 0.42925 0.45162 0.45736 0.45788 0.46251 0.46805 0.47960 0.48625 0.49075 0.50273 0.50572 0.50572 0.51956 0.53674 0.53980 0.54932 0.55303 0.55474 0.56391 0.57659 0.58587 0.60106 0.61535 0.61756 0.62545 0.65484 0.67135 0.67962 0.69130 0.70669 0.71002 0.72101 0.72773 0.73812 0.74934 0.78246 0.78733 0.79119 0.81290 0.81933 0.82062 0.82784 0.83080 0.85750 0.86187 0.88872 0.90268 0.92993 0.93301 0.93879 0.96278 0.98002 1.00545 1.01422 1.02560 1.03396 1.03858 1.03891 1.06406 1.08020 1.08159 1.10023 1.10374 1.12440 1.13007 1.14611 1.15308 1.15736 1.16260 1.17431 1.18883 1.19185 1.22044 1.23450 1.25714 1.26106 1.28436 1.29208 1.31555 1.32561 1.33994 1.34691 1.34784 1.36108 1.38231 1.38678 1.39724 1.41360 1.41399 1.42669 1.43890 1.44546 1.45154 1.45873 1.47093 1.49439 1.50782 1.51769 1.51866 1.53243 1.54593 1.55631 1.56754 1.58356 1.58698 1.61867 1.62475 1.63926 1.66021 1.66593 1.67196 1.67795 1.69761 1.71647 1.72325 1.73815 1.75527 1.77009 1.78272 1.78460 1.79870 1.84163 1.86284 1.86364 1.89009 1.90671 1.92378 1.97208 1.97399 2.00416 2.02954 2.03611 2.05350 2.08255 2.09016 2.09295 2.12509 2.14994 2.19277 2.22558 2.22858 2.28281 2.32228 2.35193 2.35472 2.39206 2.40071 2.41052 2.41416 2.44831 2.47025 2.47094 2.48673 2.53365 2.53551 2.55301 2.58007 2.60299 2.61716 2.64251 2.66247 2.68551 2.69293 2.72009 2.72110 2.74766 2.76450 2.77893 2.78424 2.81673 2.82173 2.83821 2.83984 2.87034 2.88276 2.89219 2.90854 2.94105 2.95011 2.96588 2.97621 2.98955 3.02487 3.02778 3.03634 3.04181 3.07295 3.07947 3.08880 3.09366 3.11857 3.12458 3.13946 3.14294 3.15810 3.16142 3.17070 3.18285 3.18465 3.19650 3.20455 3.23153 3.23692 3.23916 3.25015 3.28071 3.28615 3.29752 3.30840 3.33024 3.35097 3.36138 3.36391 3.37995 3.38845 3.39809 3.42376 3.45234 3.46209 3.47211 3.48022 3.48661 3.48745 3.49981 3.51003 3.52957 3.53598 3.54553 3.56862 3.58468 3.59745 3.60700 3.61705 3.63463 3.64239 3.66366 3.66647 3.67782 3.70112 3.72164 3.72378 3.75211 3.75699 3.77237 3.77842 3.79369 3.82352 3.83155 3.83333 3.85245 3.87083 3.88184 3.88872 3.89461 3.90019 3.90038 3.91123 3.94749 3.97783 3.98034 3.99375 3.99545 4.02972 4.03093 4.05492 4.06651 4.07037 4.08095 4.11214 4.15889 4.17032 4.18003 4.18680 4.19896 4.21767 4.22131 4.22420 4.23915 4.25621 4.25842 4.28545 4.30095 4.31743 4.32624 4.33733 4.34145 4.35749 4.37037 4.38476 4.39917 4.41548 4.41948 4.42853 4.43745 4.44780 4.47762 4.51016 4.53036 4.53357 4.54912 4.55785 4.57882 4.58639 4.62002 4.66170 4.67269 4.68739 4.70106 4.73657 4.76278 4.76873 4.78775 4.78906 4.80469 4.81858 4.85929 4.88197 4.89294 4.89587 4.92152 4.97155 5.00207 5.01395 5.03622 5.07160 5.10860 5.13363 5.14380 5.14559 5.17717 5.20337 5.24115 5.24863 5.26186 5.27108 5.28426 5.29547 5.30257 5.31755 5.32533 5.34625 5.37318 5.37503 5.38038 5.38444 5.42069 5.44878 5.49092 5.49560 5.50435 5.55104 5.56011 5.58646 5.58844 5.62196 5.72913 5.74400 5.75034 5.77917 5.80691 5.81207 5.85332 6.07887 6.08289 6.21032 6.22911 6.30193 6.81884 15.64614 23.01386 23.21843 23.24219 23.51072 23.71610 23.81824 23.85208 33.01154 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 C C N H H H H H C C H H B H H H H H 0.037433 -0.137993 -0.059146 -0.137993 0.037433 -0.010036 0.137407 0.137018 0.132122 0.132122 0.137018 -0.424024 -0.424021 0.062556 0.078712 0.026522 0.072910 0.062556 0.078712 0.072911 -0.012219 -0.00000 -6.2133 0.0000 -0.8419 6.2701 -56.1456 -52.2098 -61.7297 0.0001 -0.5587 -0.0002 0.5494 4.4853 -5.0347 0.0001 -0.5587 -0.0002 -58.6316 0.0001 -6.8847 -22.9089 -0.0000 -4.7353 -6.5593 0.0003 2.1370 0.0002 -1248.4311 -489.0866 -124.3618 -0.0003 9.6179 -0.0000 -0.0015 -12.8807 0.0001 -311.8253 -265.6135 -111.6116 -0.0008 6.2200 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-04T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-353.6019467 RMSD=2.974e-09 Dipole=2.4370135,0.0000052,0.3824021 Quadrupole=0.4240745,3.3346858,-3.7587603,-0.0000382,-0.3279753,0.0002046 PG=C01 [X(C7H12B1N1)] 0 0.5634109192 1.1537206409 -0.159227789 0 1.9393597206 1.1958696124 0.0185982713 0 2.6456184286 -0.0000003735 0.1103284223 0 1.93936535 -1.1958695743 0.0185389484 0 0.5634169876 -1.1537178362 -0.1592853834 0 -0.1122055432 0.000001995 -0.2503839743 0 3.7280704468 -0.0000013558 0.2524287634 0 -0.0344513756 2.060978964 -0.2351955031 0 2.441924397 2.1612409237 0.0859890139 0 2.4419346287 -2.1612418512 0.0858816134 0 -0.0344420498 -2.0609749109 -0.2352994282 0 -2.3922454283 1.3516397172 0.0830602262 0 -2.392231621 -1.3516309208 0.0831077886 0 -2.0912234136 2.2954153456 -0.4055385601 0 -3.4871193328 -1.2984718821 -0.0340113085 0 -1.7498591392 -0.0000033088 -0.5492657722 0 -2.1986987934 1.4587574812 1.167031652 0 -2.0911939725 -2.2954216443 -0.4054522157 0 -3.4871328829 1.2984615473 -0.0340519244 0 -2.1986875522 -1.4587041501 1.1670839389 0 -1.7820401038 -0.0000244293 -1.7840188094