Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 53 53 234 (5D, 7F) def2SVP 57 57 C1[X(C7H8B2IN3)] C1[X(C7H8B2IN3)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 274.62147 0 1 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1428,1.8108,-1.2772;1.3609,2.4255,-1.5067;2.2585,2.5668,-.449;1.9046,2.0875,.8071;.6725,1.474,.9692;-.1839,1.3507,-.0568;3.2294,3.0404,-.6059;1.5989,2.7857,-2.5076;2.5823,2.16,1.6569;.3119,1.0659,1.9146;-1.2303,-1.5845,-.4476;-1.5915,.6152,.1559;-1.8964,.6151,1.6207;-2.5485,1.1705,-.8531;-.6266,1.671,-2.0384;-3.1191,.7431,1.9863;-3.3291,.7367,3.0725;-3.778,1.3077,-.5148;-4.4727,1.7143,-1.2738;-4.2733,.8992,.9241;-5.4374,.7223,1.1913; /usr/local/CompChem/Gaussian/g16/g16 Output=10_I.log chk=10_I.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 1 127 11 14 14 1 12 1 12 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 5 3 2 2 1 0 1 0 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 18 18 20 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 16 18 17 20 19 20 21 1.3836 1.3445 1.0913 1.3945 1.09 1.3902 1.0916 1.386 1.0894 1.3421 1.091 1.6023 2.3094 1.4963 1.4974 1.2825 1.2826 1.1064 1.5763 1.1063 1.5757 1.2074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 13 13 17 14 14 19 16 16 18 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 14 16 16 16 18 18 18 20 20 20 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 16 18 17 20 20 19 20 20 18 21 21 121.1051 124.1837 114.7045 119.0696 119.4338 121.4964 119.1124 120.4975 120.3885 118.9885 121.5725 119.4195 121.2309 124.1063 114.6604 120.4893 119.4103 120.0789 105.3752 108.0005 107.562 106.7167 106.0879 121.9681 118.2488 118.3366 117.4014 121.0577 121.5407 117.4096 120.9591 121.6294 114.2589 122.8462 122.8949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 13 13 17 17 14 14 19 19 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 13 13 14 14 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 16 16 18 18 20 20 20 20 20 20 20 20 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 16 16 16 18 18 18 17 20 19 20 18 21 18 21 16 21 16 21 -0.0355 179.8128 178.9743 -1.1773 -0.2835 -178.5975 -179.3819 2.3041 -0.0598 179.4704 -179.9049 -0.3747 0.4568 178.8397 -179.0739 -0.691 -0.7867 179.8062 -179.205 1.3879 0.7019 179.0047 -179.8383 -1.5355 84.5728 -161.6602 -28.287 -93.7483 20.0187 153.3919 144.6345 -102.4936 19.4107 -144.6947 102.9274 -19.2725 179.7381 -0.1027 -179.6794 -0.1744 -17.2165 162.8624 162.9493 -16.9718 17.3545 -162.7245 -163.1616 16.7594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 248 A 234 A 423 248 874.3252210442 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) 0.00187 0.00462 0.01052 0.01523 0.01590 0.01845 0.02142 0.02207 0.02237 0.02277 0.02306 0.02339 0.02426 0.02511 0.02583 0.03223 0.06226 0.09016 0.11288 0.12287 0.13987 0.15937 0.15997 0.16004 0.16021 0.16023 0.16084 0.16228 0.20904 0.21670 0.21940 0.22093 0.22658 0.22905 0.23324 0.24125 0.24615 0.25290 0.25441 0.29066 0.32506 0.32988 0.32997 0.34259 0.34618 0.34649 0.34805 0.34900 0.34945 0.43728 0.44521 0.46497 0.48576 0.55097 0.57119 0.67859 0.72514 -1.28950039e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.61858 2.53715 2.06334 2.63282 2.05995 2.63289 2.06338 2.61848 2.05996 2.53729 2.06336 3.03850 4.34999 2.82787 2.82787 2.42350 2.42349 2.09053 2.97878 2.09053 2.97880 2.28132 2.11312 2.17035 1.99968 2.07720 2.08511 2.12088 2.07912 2.10208 2.10199 2.07723 2.12080 2.08516 2.11309 2.17055 1.99952 2.10661 2.08784 2.08778 1.82014 1.87828 1.87832 1.86952 1.86961 2.12556 2.06217 2.06215 2.05022 2.10948 2.12347 2.05022 2.10950 2.12345 1.99121 2.14601 2.14597 0.00106 3.14005 3.13423 -0.00996 0.00085 -3.09365 -3.13310 0.05559 -0.00294 3.13783 3.14131 -0.00111 0.00295 -3.14126 -3.13782 0.00115 -0.00108 -3.13427 -3.14011 0.00989 -0.00084 3.09366 3.13312 -0.05557 1.54769 -2.75373 -0.43419 -1.54732 0.43445 2.75399 2.54445 -1.79034 0.36665 -2.54440 1.79033 -0.36662 3.13604 -0.00004 -3.13597 -0.00001 -0.32627 2.81509 2.82107 -0.32076 0.32630 -2.81506 -2.82117 0.32065 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 -0.00000 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00010 0.00011 0.00008 0.00011 0.00012 0.00009 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00010 -0.00014 -0.00009 -0.00012 0.00010 0.00013 0.00008 0.00011 -0.00002 0.00006 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00008 0.00006 0.00004 0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00012 -0.00011 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00005 -0.00001 -0.00006 -0.00006 0.00003 0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00007 0.00003 0.00006 -0.00001 -0.00002 -0.00005 -0.00005 0.00002 -0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00006 -0.00005 -0.00008 -0.00015 -0.00012 -0.00011 -0.00011 -0.00009 -0.00008 0.00005 0.00009 -0.00004 -0.00009 -0.00011 0.00000 -0.00007 0.00007 -0.00001 -0.00001 -0.00010 -0.00012 0.00006 0.00003 0.00006 0.00009 0.00006 0.00009 -0.00003 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00011 0.00004 0.00004 0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00015 -0.00013 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00006 0.00005 0.00001 -0.00004 -0.00008 0.00003 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00008 0.00004 0.00008 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00007 -0.00005 -0.00009 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00006 0.00011 -0.00000 -0.00011 -0.00013 -0.00004 -0.00005 0.00011 -0.00002 -0.00004 -0.00020 -0.00026 -0.00003 -0.00009 0.00016 0.00022 0.00014 0.00020 2.61855 2.53721 2.06335 2.63283 2.05996 2.63287 2.06338 2.61851 2.05996 2.53728 2.06335 3.03840 4.35003 2.82791 2.82791 2.42350 2.42350 2.09053 2.97877 2.09053 2.97878 2.28133 2.11311 2.17050 1.99955 2.07721 2.08513 2.12084 2.07912 2.10205 2.10201 2.07722 2.12081 2.08516 2.11309 2.17056 1.99951 2.10661 2.08783 2.08779 1.82015 1.87834 1.87837 1.86953 1.86957 2.12548 2.06220 2.06219 2.05022 2.10946 2.12349 2.05022 2.10948 2.12347 1.99120 2.14601 2.14598 0.00105 3.14006 3.13422 -0.00995 0.00089 -3.09357 -3.13306 0.05567 -0.00295 3.13782 3.14127 -0.00115 0.00297 -3.14127 -3.13780 0.00115 -0.00108 -3.13424 -3.14009 0.00994 -0.00087 3.09359 3.13307 -0.05566 1.54764 -2.75374 -0.43422 -1.54733 0.43448 2.75400 2.54451 -1.79023 0.36665 -2.54450 1.79020 -0.36666 3.13599 0.00007 -3.13598 -0.00005 -0.32647 2.81483 2.82103 -0.32085 0.32646 -2.81484 -2.82103 0.32085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000894 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.046867e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 18 18 20 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 16 18 17 20 19 20 21 1.3857 1.3426 1.0919 1.3932 1.0901 1.3933 1.0919 1.3856 1.0901 1.3427 1.0919 1.6079 2.3019 1.4964 1.4964 1.2825 1.2825 1.1063 1.5763 1.1063 1.5763 1.2072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 13 13 17 14 14 19 16 16 18 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 14 16 16 16 18 18 18 20 20 20 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 16 18 17 20 20 19 20 20 18 21 21 121.0731 124.352 114.5734 119.0147 119.4678 121.5174 119.1246 120.4403 120.4351 119.0162 121.5127 119.4709 121.0712 124.3634 114.5638 120.7 119.6245 119.6209 104.2862 107.6174 107.6197 107.1155 107.1207 121.7854 118.1538 118.1526 117.469 120.8643 121.6659 117.4688 120.8655 121.6649 114.0877 122.9572 122.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 13 13 17 17 14 14 19 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 13 13 14 14 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 16 16 18 18 20 20 20 20 20 20 20 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 16 16 16 18 18 18 17 20 19 20 18 21 18 21 16 21 16 0.0608 179.9118 179.5784 -0.5707 0.0489 -177.2528 -179.5132 3.1851 -0.1684 179.7844 179.9839 -0.0634 0.169 -179.9812 -179.7838 0.0661 -0.0621 -179.5802 -179.9151 0.5667 -0.0483 177.2536 179.5145 -3.1837 88.6764 -157.7769 -24.8772 -88.6547 24.892 157.7917 145.7861 -102.5789 21.0075 -145.7832 102.5783 -21.0056 179.682 -0.0023 -179.6776 -0.0008 -18.6939 161.2929 161.6352 -18.378 18.6958 -161.291 -161.6412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0141694651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1428,1.8108,-1.2772;1.3609,2.4256,-1.5067;2.2585,2.5668,-.449;1.9046,2.0875,.8071;.6725,1.474,.9692;-.1839,1.3507,-.0568;3.2294,3.0404,-.6059;1.5989,2.7857,-2.5076;2.5823,2.16,1.6569;.3119,1.0659,1.9146;-1.2303,-1.5845,-.4476;-1.5915,.6152,.1559;-1.8964,.6151,1.6207;-2.5485,1.1705,-.8531;-.6266,1.671,-2.0384;-3.1191,.7431,1.9863;-3.3291,.7367,3.0725;-3.778,1.3077,-.5148;-4.4727,1.7143,-1.2738;-4.2733,.8992,.9241;-5.4374,.7223,1.1913; 0.000000 1.383562 0.000000 2.394500 1.394475 0.000000 2.743085 2.400752 1.390211 0.000000 2.332405 2.740371 2.391904 1.385977 0.000000 1.344486 2.375681 2.756503 2.377236 1.342144 0.000000 3.389628 2.163575 1.091562 2.158583 3.387116 3.848039 0.000000 2.141193 1.090048 2.172797 3.401215 3.829804 3.353234 2.517966 0.000000 3.831682 3.401645 2.169172 1.089378 2.142652 3.353179 2.512823 4.324618 0.000000 3.281930 3.828151 3.410114 2.192520 1.091046 2.052728 4.331685 4.916372 2.533370 0.000000 3.755259 4.890452 5.422708 4.988573 3.870697 3.140592 6.426819 5.598851 5.743366 3.870860 0.000000 2.547733 3.841628 4.358606 3.848982 2.554319 1.602340 5.450056 4.688725 4.696803 2.630472 2.309443 0.000000 3.739809 4.865074 5.035561 4.156710 2.785948 2.507612 6.092161 5.828605 4.737819 2.272981 3.091968 1.496271 0.000000 2.798736 4.157572 5.021982 4.840161 3.713129 2.501517 6.077970 4.748395 5.796889 3.981592 3.080952 1.497385 2.617908 0.000000 1.091327 2.191331 3.413577 3.831071 3.282065 2.055505 4.335437 2.532890 4.918466 4.107724 3.673355 2.619277 4.014573 2.312830 0.000000 4.736029 5.924667 6.178608 5.332511 3.993060 3.627479 7.231897 6.828390 5.884010 3.446896 3.861253 2.387511 1.282518 2.927482 4.824054 0.000000 5.668146 6.768894 6.853639 5.860823 4.580436 4.479084 7.864622 7.721543 6.242946 3.834875 4.710069 3.397200 2.043296 4.025912 5.856467 1.106399 0.000000 4.025845 5.351813 6.166842 5.886286 4.694376 3.623438 7.219081 5.921769 6.774715 4.763259 3.854938 2.389642 2.929313 1.282596 3.519226 2.647367 3.660161 0.000000 4.616553 5.881415 6.834982 6.718640 5.618005 4.472917 7.843973 6.287685 7.652528 5.786143 4.698703 3.399025 4.027892 2.043374 3.921641 3.661103 4.599368 1.106305 0.000000 5.017868 6.323207 6.879787 6.292285 4.979284 4.229573 7.950898 7.058258 7.008980 4.693961 4.160617 2.804112 2.493099 2.491419 4.761407 1.576309 2.352335 1.575697 2.352676 0.000000 6.198183 7.509831 8.082135 7.477808 6.159992 5.436191 9.149762 8.212799 8.160874 5.804865 5.070241 3.984317 3.568559 3.567413 5.871572 2.450963 2.825647 2.450960 2.826922 1.207419 0.000000 C7H8B2IN3 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 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:-1.9464,.1769,1.1692;-3.3066,-.0736,1.2044;-4.0266,-.0744,.0102;-3.3584,.1777,-1.1826;-1.9929,.4132,-1.1507;-1.3142,.4171,.0072;-5.099,-.2778,.0099;-3.7909,-.2681,2.1614;-3.8776,.1684,-2.1402;-1.3864,.6165,-2.0346;1.2229,-1.4333,-.0411;.2682,.669,.0097;.6319,1.3381,-1.2782;.63,1.257,1.3384;-1.3066,.2135,2.0525;1.5699,2.2127,-1.2642;1.8304,2.6954,-2.225;1.5659,2.1329,1.382;1.8244,2.5532,2.3722;2.321,2.5782,.0727;3.3833,3.1517,.0912; 0.7166445 0.4351100 0.3377549 -14.54063 -14.42164 -14.42149 -10.38650 -10.38639 -10.36931 -10.35504 -10.35492 -10.31607 -10.31535 -6.90608 -6.89175 -6.86351 -4.92506 -4.91525 -4.91478 -1.95919 -1.95635 -1.95590 -1.94754 -1.94753 -1.11768 -0.99401 -0.95447 -0.95302 -0.90956 -0.78208 -0.77869 -0.74804 -0.71171 -0.67281 -0.66508 -0.62584 -0.61934 -0.59455 -0.58224 -0.56500 -0.56042 -0.51804 -0.50972 -0.49561 -0.48040 -0.46364 -0.45799 -0.45148 -0.42261 -0.39808 -0.38707 -0.34259 -0.33698 -0.29939 -0.29499 -0.28416 -0.03550 -0.01995 0.01028 0.07416 0.11652 0.12117 0.15859 0.16477 0.17571 0.18373 0.19667 0.20653 0.21792 0.21938 0.22078 0.24018 0.27264 0.27521 0.29685 0.30741 0.31512 0.31750 0.32789 0.33129 0.35133 0.36547 0.39295 0.41009 0.41940 0.43879 0.44501 0.44936 0.46857 0.47757 0.49506 0.49861 0.50616 0.50801 0.51712 0.53561 0.53685 0.54791 0.55210 0.56253 0.56778 0.57823 0.57923 0.58621 0.59227 0.62489 0.64529 0.64995 0.67565 0.67784 0.68829 0.69189 0.70315 0.70655 0.71997 0.72723 0.75043 0.75486 0.75667 0.76671 0.78073 0.78417 0.79289 0.80946 0.82618 0.84113 0.86001 0.86277 0.87521 0.91829 0.92622 0.94737 0.96023 1.01449 1.02450 1.04568 1.05918 1.06492 1.14318 1.15407 1.16056 1.17152 1.18460 1.19730 1.22122 1.23742 1.24486 1.28063 1.28963 1.30630 1.32096 1.33783 1.37029 1.38713 1.40035 1.41757 1.45376 1.45559 1.46899 1.49974 1.56517 1.57995 1.58382 1.61067 1.66594 1.69433 1.70019 1.74288 1.76316 1.77490 1.79317 1.79647 1.80517 1.81930 1.82139 1.83214 1.84961 1.87554 1.91524 1.91806 1.92620 1.96268 1.96963 1.98315 2.02237 2.02363 2.03467 2.04192 2.05882 2.07104 2.13409 2.14635 2.17419 2.18402 2.22244 2.26352 2.26468 2.32203 2.35049 2.37294 2.39045 2.44776 2.45997 2.47018 2.48755 2.50325 2.54845 2.56471 2.61279 2.64219 2.65257 2.65474 2.71358 2.72392 2.75729 2.76806 2.76905 2.81289 2.82804 2.86834 2.94100 2.95444 3.00932 3.02716 3.05102 3.14197 3.16700 3.19529 3.23764 3.30428 3.40510 3.47703 3.72551 18.87892 18.90775 19.15152 56.68816 1-A. -6.9930 1.8640 0.0806 7.2376 -75.5180 -98.2595 -93.8455 3.6330 0.2090 -0.8855 13.6896 -9.0518 -4.6378 3.6330 0.2090 -0.8855 -49.9638 -74.8167 -1.9147 24.5930 -32.3940 -1.6399 -5.0125 -26.6411 -0.8907 2.8149 -2110.8652 -1181.0764 -592.1838 -96.9471 0.4641 -116.9440 2.3388 -1.7385 -3.2352 -648.3367 -452.8764 -304.1340 -8.9360 -1.6921 -27.5336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1202,1.8669,-1.2601;1.3489,2.4614,-1.4985;2.2735,2.5423,-.4595;1.9361,2.0269,.7902;.6905,1.4448,.9631;-.1877,1.3734,-.05;3.2501,3.0028,-.6225;1.5719,2.8522,-2.4915;2.6294,2.0696,1.6303;.3338,1.0205,1.9038;-1.1702,-1.568,-.356;-1.5971,.6317,.1708;-1.9109,.6815,1.6331;-2.5499,1.1542,-.8581;-.6694,1.7632,-2.0071;-3.1392,.7915,1.985;-3.3588,.8218,3.0689;-3.7857,1.2696,-.5351;-4.481,1.6518,-1.306;-4.2855,.8719,.906;-5.4441,.6483,1.1608; 0.000000 1.385692 0.000000 2.394582 1.393228 0.000000 2.743459 2.402461 1.393267 0.000000 2.333680 2.743488 2.394591 1.385641 0.000000 1.342604 2.375539 2.755263 2.375536 1.342677 0.000000 3.390106 2.162123 1.091894 2.162104 3.390069 3.847155 0.000000 2.143494 1.090080 2.171914 3.403357 3.832949 3.353140 2.516301 0.000000 3.832925 3.403324 2.171903 1.090082 2.143482 3.353177 2.516182 4.326585 0.000000 3.282104 3.831804 3.415184 2.195485 1.091882 2.052773 4.337768 4.919983 2.538707 0.000000 3.779071 4.887521 5.363242 4.887278 3.778814 3.116227 6.364087 5.622941 5.622639 3.750874 0.000000 2.553856 3.848853 4.362269 3.848814 2.553871 1.607907 5.454016 4.696883 4.696887 2.623532 2.301914 0.000000 3.728414 4.858182 5.034972 4.161684 2.792675 2.506231 6.091932 5.818414 4.747711 2.286228 3.092845 1.496445 0.000000 2.792704 4.161782 5.035052 4.858248 3.728528 2.506266 6.092040 4.747740 5.818519 3.995216 3.092940 1.496442 2.614916 0.000000 1.091874 2.195411 3.415102 3.831781 3.282187 2.052811 4.337717 2.538521 4.919969 4.105225 3.751511 2.623713 3.995282 2.286384 0.000000 4.723464 5.921800 6.191852 5.358395 4.017249 3.632054 7.246529 6.817661 5.919121 3.481505 3.863265 2.386441 1.282461 2.926104 4.793872 0.000000 5.651119 6.761075 6.865287 5.888953 4.606433 4.481922 7.877788 7.703989 6.283636 3.877085 4.714954 3.396820 2.043858 4.023128 5.821005 1.106260 0.000000 4.017227 5.358447 6.191897 5.921839 4.723553 3.632057 7.246600 5.919105 6.817749 4.793792 3.863347 2.386421 2.926071 1.282458 3.481597 2.645319 3.656711 0.000000 4.606460 5.889066 6.865408 6.761193 5.651269 4.481959 7.877955 6.283675 7.704155 5.820983 4.715035 3.396804 4.023107 2.043853 3.877166 3.656717 4.592166 1.106261 0.000000 5.009170 6.328910 6.904745 6.328900 5.009221 4.237637 7.978813 7.055031 7.055079 4.728149 4.153428 2.797401 2.490697 2.490718 4.728253 1.576302 2.353594 1.576312 2.353594 0.000000 6.189278 7.516999 8.110178 7.516991 6.189330 5.442636 9.182203 8.211033 8.211087 5.837390 5.047714 3.972384 3.564824 3.564821 5.837489 2.452056 2.831930 2.452041 2.831877 1.207225 0.000000 C7H8B2IN3 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 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:-1.9477,.3498,1.1668;-3.312,.1097,1.2012;-4.0067,-.0147,0;-3.3118,.1092,-1.2013;-1.9476,.3493,-1.1669;-1.2934,.4642,0;-5.0815,-.2075,-.0001;-3.8166,.02,2.1633;-3.8164,.0191,-2.1633;-1.3201,.4676,-2.0526;1.1583,-1.4594,.0001;.3004,.6767,0;.674,1.3013,-1.3075;.674,1.3016,1.3074;-1.3205,.4685,2.0526;1.6464,2.1374,-1.3228;1.9165,2.5882,-2.2963;1.6464,2.1376,1.3225;1.9165,2.5886,2.2959;2.4253,2.4961,-.0002;3.522,3.0007,-.0002; 0.7149674 0.4398807 0.3404795 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 21 MxSgA2= 21. 1 -2.75124946e+00 7.33368608e-01 3.16918306e-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 53 5 7 7 1 6 1 6 1 5 1 -0.001450563 -0.000029082 0.000718064 0.001226467 0.000560022 -0.000075697 0.000350804 0.000400006 -0.001916949 0.000174919 -0.002410037 0.000435651 -0.000632841 0.000064556 0.000584131 0.001608170 0.000428857 -0.000738433 0.000044294 0.000404872 -0.000193116 0.000034044 0.000031950 0.000000844 -0.000027291 0.000752929 0.000587242 -0.000713648 -0.000357947 0.000385244 0.001005429 0.001203441 0.000389790 -0.002570540 -0.002505736 0.000009531 0.000637687 0.000974967 -0.000288820 0.000639484 0.000834646 0.000206982 -0.000182946 -0.000078381 -0.000085342 -0.000134016 -0.000075503 0.000062785 0.000021174 -0.000025184 -0.000037615 -0.000099228 -0.000026033 -0.000011359 0.000013187 -0.000060718 -0.000005323 0.000026084 -0.000164053 -0.000034247 0.000029328 0.000076429 0.000006636 0.002570540 0.000782844 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -782.826377643081 -782.826383662862 -0.000006019781 -782.826384301854 -0.000000638992 -782.826384344668 -0.000000042814 -782.826384368963 -0.000000024295 -782.826384370895 -0.000000001932 -782.826384371423 -0.000000000528 -782.826384371516 -0.000000000093 -782.826384371529 -0.000000000012 -782.826384371530 -0.000000000002 -782.826384372 10 5.934526650445e+02 -3.506545038906e+03 1.255118267032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572734888 LenY= 1572672943 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) PT2984.600S Fri Sep 6 18:23:40 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 I B N N H C H C H B H 0.131072 -0.045849 0.061924 -0.045738 0.123068 -0.127131 0.059283 0.060540 0.060011 0.093686 -0.218817 -0.062526 -0.137397 -0.134412 0.096840 -0.027299 0.031593 -0.029328 0.031467 0.090131 -0.011120 -0.00000 -14.53918 -14.42165 -14.42165 -10.38534 -10.38532 -10.36849 -10.35429 -10.35427 -10.31624 -10.31624 -6.90678 -6.89154 -6.86429 -4.92574 -4.91595 -4.91551 -1.95991 -1.95705 -1.95661 -1.94826 -1.94825 -1.11645 -0.99445 -0.95475 -0.95163 -0.90844 -0.78105 -0.77772 -0.74830 -0.71189 -0.67202 -0.66512 -0.62461 -0.61914 -0.59366 -0.58174 -0.56402 -0.55935 -0.51805 -0.50929 -0.49475 -0.47986 -0.46423 -0.45795 -0.45181 -0.42195 -0.39758 -0.38629 -0.34276 -0.33798 -0.30006 -0.29592 -0.28470 -0.03512 -0.01899 0.01098 0.07418 0.11725 0.12019 0.15932 0.16440 0.17631 0.18416 0.19654 0.20734 0.21896 0.22003 0.22048 0.23996 0.27272 0.27467 0.29660 0.30688 0.31611 0.31728 0.32809 0.33165 0.35143 0.36562 0.39268 0.40953 0.41904 0.43827 0.44543 0.44916 0.46814 0.47829 0.49337 0.49829 0.50600 0.50752 0.51718 0.53614 0.53762 0.54939 0.55204 0.56280 0.56748 0.57663 0.57852 0.58783 0.59339 0.62600 0.64599 0.64880 0.67618 0.67896 0.68974 0.69276 0.70300 0.70516 0.71901 0.72813 0.75113 0.75563 0.75585 0.76702 0.78065 0.78478 0.79344 0.80963 0.82562 0.84070 0.85792 0.86312 0.87942 0.91748 0.92601 0.94499 0.95338 1.01463 1.02490 1.04919 1.06188 1.06588 1.14330 1.15233 1.16828 1.17134 1.18712 1.19649 1.22420 1.23956 1.24789 1.28318 1.29168 1.31137 1.32001 1.33635 1.37073 1.38900 1.39681 1.41756 1.45178 1.45438 1.46712 1.50073 1.56610 1.58113 1.58274 1.60783 1.66587 1.69390 1.69758 1.74367 1.76264 1.77431 1.79364 1.79589 1.80531 1.81881 1.82288 1.83187 1.84786 1.87476 1.91590 1.92035 1.92265 1.96325 1.97011 1.98387 2.02121 2.02510 2.03562 2.04180 2.06071 2.07193 2.13405 2.14509 2.17536 2.18390 2.22022 2.26455 2.26570 2.32144 2.35054 2.37280 2.39085 2.44902 2.46029 2.46933 2.48617 2.50312 2.54989 2.56523 2.61278 2.64064 2.65454 2.65500 2.71352 2.72431 2.75737 2.76738 2.76902 2.81328 2.82960 2.86564 2.93977 2.95494 3.01045 3.02576 3.05088 3.14238 3.16744 3.19576 3.24029 3.30428 3.40479 3.47313 3.72526 18.87959 18.91113 19.15892 56.68988 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 I B N N H C H C H B H 0.126510 -0.045272 0.060825 -0.045266 0.126539 -0.130181 0.059090 0.060036 0.060039 0.095120 -0.216409 -0.064096 -0.135679 -0.135668 0.095105 -0.028208 0.031843 -0.028211 0.031843 0.092399 -0.010361 -0.00000 -2.66226527e+00 7.88538669e-01 -7.37603214e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7668 2.0043 -0.0002 7.0574 -75.6359 -98.3063 -93.7399 3.3809 -0.0008 0.0017 13.5915 -9.0790 -4.5125 3.3809 -0.0008 0.0017 -51.7845 -75.7686 0.0054 24.7705 -30.3343 0.0027 -6.1245 -26.4065 0.0017 -0.0063 -2119.6827 -1160.8984 -592.8603 -100.4190 0.0128 -108.2417 -0.0068 -0.0010 0.0054 -644.1694 -451.9935 -302.8013 0.0204 0.0021 -27.8993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -782.8263844 3.592E-9 1.292E-5 6.7793868,-3.4245106,-3.3548762,6.818894,-1.3055989,-1.7633372 C01 [X(C7H8B2I1N3)] 1.7518978 2.1537508 -0.0407551 0.000029857 0.000028662 -0.000045349 -0.000012688 -0.000013087 0.000004085 0.000002379 -0.000005217 0.000012738 0.000012998 0.000005406 -0.000009147 -0.000012980 -0.000005572 -0.000001373 -0.000020174 -0.000023848 0.000031228 0.000001322 -0.000003880 -0.000005161 0.000004486 0.000001059 0.000000399 0.000000435 -0.000003201 -0.000000363 0.000000107 0.000003152 -0.000000950 -0.000003593 -0.000007307 -0.000003350 0.000046724 0.000012715 -0.000006774 -0.000019683 0.000000814 0.000008751 -0.000014683 0.000000464 0.000003698 -0.000010599 -0.000008678 0.000009867 -0.000000018 0.000008529 0.000002545 0.000000304 -0.000000401 0.000001129 -0.000007949 -0.000000007 -0.000001294 0.000000835 0.000004480 0.000000802 0.000004815 0.000002698 -0.000003425 -0.000001893 0.000003221 0.000001944 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1202,1.8669,-1.2601;1.3489,2.4614,-1.4985;2.2735,2.5423,-.4595;1.9361,2.0269,.7902;.6905,1.4448,.9631;-.1877,1.3734,-.05;3.2501,3.0028,-.6225;1.5719,2.8522,-2.4915;2.6294,2.0696,1.6303;.3338,1.0205,1.9038;-1.1702,-1.568,-.356;-1.5971,.6317,.1708;-1.9109,.6815,1.6331;-2.5499,1.1542,-.8581;-.6694,1.7632,-2.0071;-3.1392,.7915,1.985;-3.3588,.8218,3.0689;-3.7857,1.2696,-.5351;-4.481,1.6518,-1.306;-4.2855,.8719,.906;-5.4441,.6483,1.1608; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 57 C1[X(C7H8B2IN3)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1202,1.8669,-1.2601;1.3489,2.4614,-1.4985;2.2735,2.5423,-.4595;1.9361,2.0269,.7902;.6905,1.4448,.9631;-.1877,1.3734,-.05;3.2501,3.0028,-.6225;1.5719,2.8522,-2.4915;2.6294,2.0696,1.6303;.3338,1.0205,1.9038;-1.1702,-1.568,-.356;-1.5971,.6317,.1708;-1.9109,.6815,1.6331;-2.5499,1.1542,-.8581;-.6694,1.7632,-2.0071;-3.1392,.7915,1.985;-3.3588,.8218,3.0689;-3.7857,1.2696,-.5351;-4.481,1.6518,-1.306;-4.2855,.8719,.906;-5.4441,.6483,1.1608; 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 1 127 11 14 14 1 12 1 12 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 5 3 2 2 1 0 1 0 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 18 18 20 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 16 18 17 20 19 20 21 1.3857 1.3426 1.0919 1.3932 1.0901 1.3933 1.0919 1.3856 1.0901 1.3427 1.0919 1.6079 2.3019 1.4964 1.4964 1.2825 1.2825 1.1063 1.5763 1.1063 1.5763 1.2072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 13 13 17 14 14 19 16 16 18 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 14 16 16 16 18 18 18 20 20 20 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 16 18 17 20 20 19 20 20 18 21 21 121.0731 124.352 114.5734 119.0147 119.4678 121.5174 119.1246 120.4403 120.4351 119.0162 121.5127 119.4709 121.0712 124.3634 114.5638 120.7 119.6245 119.6209 104.2862 107.6174 107.6197 107.1155 107.1207 121.7854 118.1538 118.1526 117.469 120.8643 121.6659 117.4688 120.8655 121.6649 114.0877 122.9572 122.9551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 13 13 17 17 14 14 19 19 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 13 13 14 14 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 16 16 18 18 20 20 20 20 20 20 20 20 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 16 16 16 18 18 18 17 20 19 20 18 21 18 21 16 21 16 21 0.0608 179.9118 179.5784 -0.5707 0.0489 -177.2528 -179.5132 3.1851 -0.1684 179.7844 179.9839 -0.0634 0.169 -179.9812 -179.7838 0.0661 -0.0621 -179.5802 -179.9151 0.5667 -0.0483 177.2536 179.5145 -3.1837 88.6764 -157.7769 -24.8772 -88.6547 24.892 157.7917 145.7861 -102.5789 21.0075 -145.7832 102.5783 -21.0056 179.682 -0.0023 -179.6776 -0.0008 -18.6939 161.2929 161.6352 -18.378 18.6958 -161.291 -161.6412 18.372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00457 0.01048 0.01393 0.01561 0.01777 0.01788 0.02319 0.02492 0.02588 0.02621 0.02748 0.02995 0.03167 0.03221 0.03583 0.04350 0.06727 0.07834 0.09014 0.10412 0.10824 0.11062 0.11427 0.11693 0.12152 0.12241 0.12990 0.15528 0.15609 0.16564 0.17608 0.18770 0.19732 0.20596 0.21565 0.22100 0.23925 0.24430 0.25728 0.29495 0.30544 0.30863 0.32587 0.32829 0.36684 0.36913 0.36920 0.37096 0.37131 0.44912 0.45589 0.51350 0.53164 0.56868 0.63879 0.73500 Angle between quadratic step and forces= 61.84 degrees. 1 2 0.00022498 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61858 2.53715 2.06334 2.63282 2.05995 2.63289 2.06338 2.61848 2.05996 2.53729 2.06336 3.03850 4.34999 2.82787 2.82787 2.42350 2.42349 2.09053 2.97878 2.09053 2.97880 2.28132 2.11312 2.17035 1.99968 2.07720 2.08511 2.12088 2.07912 2.10208 2.10199 2.07723 2.12080 2.08516 2.11309 2.17055 1.99952 2.10661 2.08784 2.08778 1.82014 1.87828 1.87832 1.86952 1.86961 2.12556 2.06217 2.06215 2.05022 2.10948 2.12347 2.05022 2.10950 2.12345 1.99121 2.14601 2.14597 0.00106 3.14005 3.13423 -0.00996 0.00085 -3.09365 -3.13310 0.05559 -0.00294 3.13783 3.14131 -0.00111 0.00295 -3.14126 -3.13782 0.00115 -0.00108 -3.13427 -3.14011 0.00989 -0.00084 3.09366 3.13312 -0.05557 1.54769 -2.75373 -0.43419 -1.54732 0.43445 2.75399 2.54445 -1.79034 0.36665 -2.54440 1.79033 -0.36662 3.13604 -0.00004 -3.13597 -0.00001 -0.32627 2.81509 2.82107 -0.32076 0.32630 -2.81506 -2.82117 0.32065 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 -0.00000 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00011 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00004 -0.00000 -0.00003 -0.00000 -0.00016 0.00012 0.00005 0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00019 -0.00016 0.00002 0.00004 -0.00006 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00010 0.00006 0.00002 -0.00007 -0.00010 0.00003 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00008 0.00013 0.00006 0.00011 -0.00005 -0.00005 -0.00008 -0.00008 0.00004 0.00003 0.00004 0.00003 0.00003 0.00002 0.00004 0.00003 -0.00010 -0.00015 -0.00008 -0.00013 -0.00022 -0.00015 -0.00017 -0.00017 -0.00010 -0.00012 0.00013 0.00019 0.00003 -0.00018 -0.00018 -0.00007 -0.00003 0.00009 -0.00005 -0.00004 -0.00022 -0.00028 -0.00008 -0.00015 0.00018 0.00025 0.00019 0.00025 -0.00006 0.00011 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00004 -0.00000 -0.00003 -0.00000 -0.00016 0.00012 0.00005 0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00019 -0.00016 0.00002 0.00004 -0.00006 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00010 0.00006 0.00002 -0.00007 -0.00010 0.00003 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00008 0.00013 0.00006 0.00011 -0.00005 -0.00005 -0.00008 -0.00008 0.00004 0.00003 0.00004 0.00003 0.00003 0.00002 0.00004 0.00003 -0.00010 -0.00015 -0.00008 -0.00013 -0.00022 -0.00015 -0.00017 -0.00017 -0.00010 -0.00012 0.00013 0.00019 0.00003 -0.00018 -0.00018 -0.00007 -0.00003 0.00009 -0.00005 -0.00004 -0.00022 -0.00028 -0.00008 -0.00015 0.00018 0.00025 0.00019 0.00025 2.61852 2.53726 2.06335 2.63285 2.05996 2.63285 2.06338 2.61852 2.05996 2.53726 2.06335 3.03834 4.35011 2.82792 2.82792 2.42349 2.42349 2.09053 2.97878 2.09053 2.97878 2.28133 2.11309 2.17054 1.99952 2.07721 2.08515 2.12082 2.07913 2.10203 2.10203 2.07721 2.12082 2.08515 2.11309 2.17054 1.99952 2.10662 2.08781 2.08781 1.82014 1.87838 1.87838 1.86954 1.86954 2.12546 2.06221 2.06221 2.05022 2.10946 2.12349 2.05022 2.10946 2.12349 1.99120 2.14599 2.14599 0.00105 3.14007 3.13425 -0.00992 0.00094 -3.09351 -3.13304 0.05570 -0.00299 3.13778 3.14123 -0.00119 0.00299 -3.14123 -3.13778 0.00119 -0.00105 -3.13425 -3.14007 0.00992 -0.00094 3.09351 3.13304 -0.05570 1.54748 -2.75388 -0.43436 -1.54748 0.43434 2.75387 2.54458 -1.79015 0.36668 -2.54458 1.79015 -0.36668 3.13601 0.00005 -3.13601 -0.00006 -0.32649 2.81482 2.82098 -0.32090 0.32649 -2.81481 -2.82098 0.32090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001244 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.362314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 18 18 20 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 16 18 17 20 19 20 21 1.3857 1.3426 1.0919 1.3932 1.0901 1.3933 1.0919 1.3856 1.0901 1.3427 1.0919 1.6079 2.3019 1.4964 1.4964 1.2825 1.2825 1.1063 1.5763 1.1063 1.5763 1.2072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 13 13 17 14 14 19 16 16 18 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 14 16 16 16 18 18 18 20 20 20 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 16 18 17 20 20 19 20 20 18 21 21 121.0731 124.352 114.5734 119.0147 119.4678 121.5174 119.1246 120.4403 120.4351 119.0162 121.5127 119.4709 121.0712 124.3634 114.5638 120.7 119.6245 119.6209 104.2862 107.6174 107.6197 107.1155 107.1207 121.7854 118.1538 118.1526 117.469 120.8643 121.6659 117.4688 120.8655 121.6649 114.0877 122.9572 122.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 13 13 17 17 14 14 19 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 13 13 14 14 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 16 16 18 18 20 20 20 20 20 20 20 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 16 16 16 18 18 18 17 20 19 20 18 21 18 21 16 21 16 0.0608 179.9118 179.5784 -0.5707 0.0489 -177.2528 -179.5132 3.1851 -0.1684 179.7844 179.9839 -0.0634 0.169 -179.9812 -179.7838 0.0661 -0.0621 -179.5802 -179.9151 0.5667 -0.0483 177.2536 179.5145 -3.1837 88.6764 -157.7769 -24.8772 -88.6547 24.892 157.7917 145.7861 -102.5789 21.0075 -145.7832 102.5783 -21.0056 179.682 -0.0023 -179.6776 -0.0008 -18.6939 161.2929 161.6352 -18.378 18.6958 -161.291 -161.6412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 248 A 234 A 234 423 248 53 53 875.1619028280 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 -0.0141803704 0.000000 1.385692 0.000000 2.394582 1.393228 0.000000 2.743459 2.402461 1.393267 0.000000 2.333680 2.743488 2.394591 1.385641 0.000000 1.342604 2.375539 2.755263 2.375536 1.342677 0.000000 3.390106 2.162123 1.091894 2.162104 3.390069 3.847155 0.000000 2.143494 1.090080 2.171914 3.403357 3.832949 3.353140 2.516301 0.000000 3.832925 3.403324 2.171903 1.090082 2.143482 3.353177 2.516182 4.326585 0.000000 3.282104 3.831804 3.415184 2.195485 1.091882 2.052773 4.337768 4.919983 2.538707 0.000000 3.779071 4.887521 5.363242 4.887278 3.778814 3.116227 6.364087 5.622941 5.622639 3.750874 0.000000 2.553856 3.848853 4.362269 3.848814 2.553871 1.607907 5.454016 4.696883 4.696887 2.623532 2.301914 0.000000 3.728414 4.858182 5.034972 4.161684 2.792675 2.506231 6.091932 5.818414 4.747711 2.286228 3.092845 1.496445 0.000000 2.792704 4.161782 5.035052 4.858248 3.728528 2.506266 6.092040 4.747740 5.818519 3.995216 3.092940 1.496442 2.614916 0.000000 1.091874 2.195411 3.415102 3.831781 3.282187 2.052811 4.337717 2.538521 4.919969 4.105225 3.751511 2.623713 3.995282 2.286384 0.000000 4.723464 5.921800 6.191852 5.358395 4.017249 3.632054 7.246529 6.817661 5.919121 3.481505 3.863265 2.386441 1.282461 2.926104 4.793872 0.000000 5.651119 6.761075 6.865287 5.888953 4.606433 4.481922 7.877788 7.703989 6.283636 3.877085 4.714954 3.396820 2.043858 4.023128 5.821005 1.106260 0.000000 4.017227 5.358447 6.191897 5.921839 4.723553 3.632057 7.246600 5.919105 6.817749 4.793792 3.863347 2.386421 2.926071 1.282458 3.481597 2.645319 3.656711 0.000000 4.606460 5.889066 6.865408 6.761193 5.651269 4.481959 7.877955 6.283675 7.704155 5.820983 4.715035 3.396804 4.023107 2.043853 3.877166 3.656717 4.592166 1.106261 0.000000 5.009170 6.328910 6.904745 6.328900 5.009221 4.237637 7.978813 7.055031 7.055079 4.728149 4.153428 2.797401 2.490697 2.490718 4.728253 1.576302 2.353594 1.576312 2.353594 0.000000 6.189278 7.516999 8.110178 7.516991 6.189330 5.442636 9.182203 8.211033 8.211087 5.837390 5.047714 3.972384 3.564824 3.564821 5.837489 2.452056 2.831930 2.452041 2.831877 1.207225 0.000000 C7H8B2IN3 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 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:-1.9477,.3498,1.1668;-3.312,.1097,1.2012;-4.0067,-.0147,0;-3.3118,.1092,-1.2013;-1.9476,.3493,-1.1669;-1.2934,.4642,0;-5.0815,-.2075,-.0001;-3.8166,.02,2.1633;-3.8164,.0191,-2.1633;-1.3201,.4676,-2.0526;1.1583,-1.4594,.0001;.3004,.6767,0;.674,1.3013,-1.3075;.674,1.3016,1.3074;-1.3205,.4685,2.0526;1.6464,2.1374,-1.3228;1.9165,2.5882,-2.2963;1.6464,2.1376,1.3225;1.9165,2.5886,2.2959;2.4253,2.4961,-.0002;3.522,3.0007,-.0002; 0.7149674 0.4398807 0.3404795 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -782.826384371520 -782.826384372 1 5.934526654481e+02 -3.506545038007e+03 1.255118265730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572734888 LenY= 1572672943 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. Defaulting to unpruned grid for atomic number 53. 6287 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=775440409. 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= 27495 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 8.16D+01 4.95D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 8.96D+00 5.93D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 2.65D-01 1.86D-01. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 6.14D-03 1.95D-02. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 7.37D-05 1.66D-03. 63 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 5.45D-07 9.11D-05. 62 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 3.23D-09 8.76D-06. 29 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 1.78D-11 4.11D-07. 3 vectors produced by pass 8 Test12= 1.45D-14 1.52D-09 XBig12= 8.80D-14 3.37D-08. 2 vectors produced by pass 9 Test12= 1.45D-14 1.52D-09 XBig12= 4.64D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.826 24.617 135.964 -0.003 0.005 124.272 175.421 22.834 153.036 -0.004 0.007 152.779 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1291.600S Fri Sep 6 18:25:32 2024 -14.53918 -14.42165 -14.42165 -10.38534 -10.38532 -10.36849 -10.35429 -10.35427 -10.31624 -10.31624 -6.90678 -6.89154 -6.86429 -4.92574 -4.91595 -4.91551 -1.95991 -1.95705 -1.95661 -1.94826 -1.94825 -1.11645 -0.99445 -0.95475 -0.95163 -0.90844 -0.78105 -0.77772 -0.74830 -0.71189 -0.67202 -0.66512 -0.62461 -0.61914 -0.59366 -0.58174 -0.56402 -0.55935 -0.51805 -0.50929 -0.49475 -0.47986 -0.46423 -0.45795 -0.45181 -0.42195 -0.39758 -0.38629 -0.34276 -0.33798 -0.30006 -0.29592 -0.28470 -0.03512 -0.01899 0.01098 0.07418 0.11725 0.12019 0.15932 0.16440 0.17631 0.18416 0.19654 0.20734 0.21896 0.22003 0.22048 0.23996 0.27272 0.27467 0.29660 0.30688 0.31611 0.31728 0.32809 0.33165 0.35143 0.36562 0.39268 0.40953 0.41904 0.43827 0.44543 0.44916 0.46814 0.47829 0.49337 0.49829 0.50600 0.50752 0.51718 0.53614 0.53762 0.54939 0.55204 0.56280 0.56748 0.57663 0.57852 0.58783 0.59339 0.62600 0.64599 0.64880 0.67618 0.67896 0.68974 0.69276 0.70300 0.70516 0.71901 0.72813 0.75113 0.75563 0.75585 0.76702 0.78065 0.78478 0.79344 0.80963 0.82562 0.84070 0.85792 0.86312 0.87942 0.91748 0.92601 0.94499 0.95338 1.01463 1.02490 1.04919 1.06188 1.06588 1.14330 1.15233 1.16828 1.17134 1.18712 1.19649 1.22420 1.23956 1.24789 1.28318 1.29168 1.31137 1.32001 1.33635 1.37073 1.38900 1.39681 1.41756 1.45178 1.45438 1.46712 1.50073 1.56610 1.58113 1.58274 1.60783 1.66587 1.69390 1.69758 1.74367 1.76264 1.77431 1.79364 1.79589 1.80531 1.81881 1.82288 1.83187 1.84786 1.87476 1.91590 1.92035 1.92265 1.96325 1.97011 1.98387 2.02121 2.02510 2.03562 2.04180 2.06071 2.07193 2.13405 2.14509 2.17536 2.18390 2.22022 2.26455 2.26570 2.32144 2.35054 2.37280 2.39085 2.44902 2.46029 2.46933 2.48617 2.50312 2.54989 2.56523 2.61278 2.64064 2.65454 2.65500 2.71352 2.72431 2.75737 2.76738 2.76902 2.81328 2.82960 2.86564 2.93977 2.95494 3.01045 3.02576 3.05088 3.14238 3.16744 3.19576 3.24029 3.30428 3.40479 3.47313 3.72526 18.87959 18.91113 19.15892 56.68988 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 I B N N H C H C H B H 0.126510 -0.045271 0.060824 -0.045266 0.126539 -0.130182 0.059090 0.060036 0.060039 0.095120 -0.216409 -0.064095 -0.135679 -0.135668 0.095105 -0.028208 0.031843 -0.028211 0.031843 0.092399 -0.010361 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 16 18 20 C C C C C N I B N N C C B 0.221615 0.014764 0.119915 0.014773 0.221659 -0.130182 -0.216409 -0.064095 -0.135679 -0.135668 0.003635 0.003633 0.082038 0.00000 -2.66226585e+00 7.88538544e-01 -7.32235590e-05 1.69825961e+02 2.46171837e+01 1.35963561e+02 -3.07891696e-03 4.82947431e-03 1.24272459e+02 -0.0001 0.0004 0.0005 4.9725 5.0458 8.8530 53.4340 57.4177 74.3149 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 53.3707 57.4165 74.3145 138.0479 157.7395 157.8727 204.6664 269.1390 352.7241 369.3533 410.9406 417.8613 468.7312 472.6053 551.7842 635.9809 666.6507 711.5085 719.8963 783.9134 811.5492 843.6045 865.0533 874.9407 891.5191 909.0056 939.6198 998.9904 1020.1629 1046.4677 1049.5375 1057.5492 1077.9176 1086.8410 1124.2679 1133.1620 1171.8721 1205.1478 1231.1714 1331.4466 1356.1424 1391.0390 1398.3431 1510.7312 1517.9154 1669.5210 1688.1306 1712.6205 1716.8567 2629.9681 3044.4617 3047.6514 3224.1975 3234.2355 3237.5908 3248.0005 3251.5314 4.0341 5.1729 4.6898 4.4671 3.1030 4.7423 6.3300 6.3211 5.6522 6.5590 4.4579 3.8087 3.8086 7.4010 3.9877 4.1687 6.3334 2.8061 2.1517 2.0711 2.3336 4.5170 1.1828 3.2138 1.4054 1.2435 7.6759 1.6533 1.4060 1.4247 2.1654 1.8488 1.9394 2.3767 2.4243 3.0095 1.1114 1.2155 2.7646 1.5826 3.4028 1.4084 1.2847 2.6254 2.4587 7.0992 11.1459 10.7034 6.2159 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -782.8263844 1.852E-9 1.292E-5 0.1531459 0.1646632 -782.6617212 -782.660777 -782.7129134 6.7793875,-3.4245109,-3.3548766,6.8188978,-1.3055999,-1.7633392 C01 [X(C7H8B2I1N3)] 1.7518982 2.1537512 -0.0407557 0.2355005 0.021015 0.1919646 0.1413168 0.0883813 0.0853675 -0.2341805 -0.1066647 0.025228 -0.3373556 -0.0274761 -0.2750785 -0.0770808 -0.0801893 -0.1421245 -0.1005286 -0.0755749 -0.0047764 0.174318 0.054182 0.0358002 0.0628806 0.0096431 -0.0662886 0.0375019 -0.0640047 0.2520048 -0.1083137 -0.1060382 0.3269039 -0.0553696 -0.1634104 0.1573667 0.1525489 0.0910462 -0.1504565 0.2194703 0.1568176 -0.2612983 0.0187124 0.0872802 -0.1031273 0.1613011 0.0842403 0.0422136 -0.7240301 -0.2407661 0.0935604 -0.2148688 -0.2756517 0.0372023 0.0985411 0.0439058 -0.1981069 0.0028552 -0.0501023 0.0151857 -0.0492367 0.0868727 0.0103039 0.0153418 0.010522 0.0971915 0.0814202 -0.0226471 0.0057437 -0.0195716 0.1067256 0.0362586 0.0126487 0.0405272 0.0170564 0.0536665 -0.0216757 -0.0402307 -0.0148171 0.1176735 0.0087965 -0.0452356 0.0070897 0.0338516 0.2661826 0.0453983 -0.0124397 0.044336 0.1125641 -0.0137923 -0.0335581 -0.0135502 0.1280716 -0.4134394 0.0861922 0.061423 0.1108972 -0.7400307 -0.1237318 0.0661073 -0.1173993 -0.2769528 1.4857334 0.1304447 -0.1962379 0.1954931 1.2646674 0.0713598 -0.1838177 0.0880636 0.6879686 -0.6697762 -0.156417 0.1635821 -0.104289 -0.5163585 -0.0754604 -0.0257896 0.1289207 -0.6640716 -0.7464732 -0.1255107 -0.1745414 -0.05308 -0.5352198 0.1535546 0.0384118 -0.0188551 -0.5686956 0.2620977 0.0503085 -0.0403649 0.0422884 0.1128189 -0.0134235 -0.0209289 -0.0159824 0.1319756 -0.3103333 0.1496541 -0.0836207 -0.0055398 -0.0537644 0.0826029 -0.2244948 0.0262288 0.4578288 0.0126312 0.010576 0.0302551 -0.0409789 0.0949524 -0.0102953 0.1123473 -0.011823 -0.2477685 -0.0086177 -0.0039246 0.346175 -0.205171 0.0424745 -0.1438962 0.4193882 -0.1789964 0.0600134 -0.1031184 0.0663276 -0.086184 0.0518478 0.04837 0.1039862 -0.1807947 0.0885998 -0.0854574 1.0223899 -0.0223218 -0.1879692 0.1539584 0.379052 -0.025637 -0.1545106 0.0195765 0.349396 -0.394808 0.0059636 0.0873716 0.0182728 -0.1868508 -0.029022 0.089701 -0.0258699 -0.0865144 178.8241082|7.6678122|124.1308197|-12.5358111|-1.9992109|127.1070525 0.000029900 0.000028704 -0.000045416 -0.000012690 -0.000013083 0.000004080 0.000002365 -0.000005219 0.000012722 0.000013007 0.000005410 -0.000009150 -0.000012920 -0.000005564 -0.000001331 -0.000020210 -0.000023861 0.000031222 0.000001316 -0.000003883 -0.000005158 0.000004479 0.000001049 0.000000425 0.000000432 -0.000003203 -0.000000364 0.000000097 0.000003142 -0.000000934 -0.000003590 -0.000007302 -0.000003348 0.000046663 0.000012709 -0.000006771 -0.000019679 0.000000795 0.000008749 -0.000014691 0.000000435 0.000003707 -0.000010602 -0.000008682 0.000009872 -0.000000013 0.000008546 0.000002534 0.000000303 -0.000000410 0.000001137 -0.000007924 0.000000021 -0.000001289 0.000000828 0.000004471 0.000000794 0.000004822 0.000002712 -0.000003422 -0.000001893 0.000003213 0.000001942 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1202,1.8669,-1.2601;1.3489,2.4614,-1.4985;2.2735,2.5423,-.4595;1.9361,2.0269,.7902;.6905,1.4448,.9631;-.1877,1.3734,-.05;3.2501,3.0028,-.6225;1.5719,2.8522,-2.4915;2.6294,2.0696,1.6303;.3338,1.0205,1.9038;-1.1702,-1.568,-.356;-1.5971,.6317,.1708;-1.9109,.6815,1.6331;-2.5499,1.1542,-.8581;-.6694,1.7632,-2.0071;-3.1392,.7915,1.985;-3.3588,.8218,3.0689;-3.7857,1.2696,-.5351;-4.481,1.6518,-1.306;-4.2855,.8719,.906;-5.4441,.6483,1.1608; Gaussian 16 6-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H8B2IN3)] RwB97XD def2TZVPP SP #pwB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:.1202,1.8669,-1.2601;1.3489,2.4614,-1.4985;2.2735,2.5423,-.4595;1.9361,2.0269,.7902;.6905,1.4448,.9631;-.1877,1.3734,-.05;3.2501,3.0028,-.6225;1.5719,2.8522,-2.4915;2.6294,2.0696,1.6303;.3338,1.0205,1.9038;-1.1702,-1.568,-.356;-1.5971,.6317,.1708;-1.9109,.6815,1.6331;-2.5499,1.1542,-.8581;-.6694,1.7632,-2.0071;-3.1392,.7915,1.985;-3.3588,.8218,3.0689;-3.7857,1.2696,-.5351;-4.481,1.6518,-1.306;-4.2855,.8719,.906;-5.4441,.6483,1.1608; chk=10_I.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 1 127 11 14 14 1 12 1 12 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 5 3 2 2 1 0 1 0 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 534 A 534 857 611 53 53 875.1619028280 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 -0.0141803704 0.000000 1.385692 0.000000 2.394582 1.393228 0.000000 2.743459 2.402461 1.393267 0.000000 2.333680 2.743488 2.394591 1.385641 0.000000 1.342604 2.375539 2.755263 2.375536 1.342677 0.000000 3.390106 2.162123 1.091894 2.162104 3.390069 3.847155 0.000000 2.143494 1.090080 2.171914 3.403357 3.832949 3.353140 2.516301 0.000000 3.832925 3.403324 2.171903 1.090082 2.143482 3.353177 2.516182 4.326585 0.000000 3.282104 3.831804 3.415184 2.195485 1.091882 2.052773 4.337768 4.919983 2.538707 0.000000 3.779071 4.887521 5.363242 4.887278 3.778814 3.116227 6.364087 5.622941 5.622639 3.750874 0.000000 2.553856 3.848853 4.362269 3.848814 2.553871 1.607907 5.454016 4.696883 4.696887 2.623532 2.301914 0.000000 3.728414 4.858182 5.034972 4.161684 2.792675 2.506231 6.091932 5.818414 4.747711 2.286228 3.092845 1.496445 0.000000 2.792704 4.161782 5.035052 4.858248 3.728528 2.506266 6.092040 4.747740 5.818519 3.995216 3.092940 1.496442 2.614916 0.000000 1.091874 2.195411 3.415102 3.831781 3.282187 2.052811 4.337717 2.538521 4.919969 4.105225 3.751511 2.623713 3.995282 2.286384 0.000000 4.723464 5.921800 6.191852 5.358395 4.017249 3.632054 7.246529 6.817661 5.919121 3.481505 3.863265 2.386441 1.282461 2.926104 4.793872 0.000000 5.651119 6.761075 6.865287 5.888953 4.606433 4.481922 7.877788 7.703989 6.283636 3.877085 4.714954 3.396820 2.043858 4.023128 5.821005 1.106260 0.000000 4.017227 5.358447 6.191897 5.921839 4.723553 3.632057 7.246600 5.919105 6.817749 4.793792 3.863347 2.386421 2.926071 1.282458 3.481597 2.645319 3.656711 0.000000 4.606460 5.889066 6.865408 6.761193 5.651269 4.481959 7.877955 6.283675 7.704155 5.820983 4.715035 3.396804 4.023107 2.043853 3.877166 3.656717 4.592166 1.106261 0.000000 5.009170 6.328910 6.904745 6.328900 5.009221 4.237637 7.978813 7.055031 7.055079 4.728149 4.153428 2.797401 2.490697 2.490718 4.728253 1.576302 2.353594 1.576312 2.353594 0.000000 6.189278 7.516999 8.110178 7.516991 6.189330 5.442636 9.182203 8.211033 8.211087 5.837390 5.047714 3.972384 3.564824 3.564821 5.837489 2.452056 2.831930 2.452041 2.831877 1.207225 0.000000 C7H8B2IN3 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 0 274.62147 AuxInfo=1/0/N:3,2,4,1,5,16,18,20,12,11,13,14,6/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2/rA:21nC3C3C3C3C3NHHHHIB4N2N2HC3HC3HBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;s13;s16;s14;s18;s16s18;s20;/rC:-1.9477,.3498,1.1668;-3.312,.1097,1.2012;-4.0067,-.0147,0;-3.3118,.1092,-1.2013;-1.9476,.3493,-1.1669;-1.2934,.4642,0;-5.0815,-.2075,-.0001;-3.8166,.02,2.1633;-3.8164,.0191,-2.1633;-1.3201,.4676,-2.0526;1.1583,-1.4594,.0001;.3004,.6767,0;.674,1.3013,-1.3075;.674,1.3016,1.3074;-1.3205,.4685,2.0526;1.6464,2.1374,-1.3228;1.9165,2.5882,-2.2963;1.6464,2.1376,1.3225;1.9165,2.5886,2.2959;2.4253,2.4961,-.0002;3.522,3.0007,-.0002; 0.7149674 0.4398807 0.3404795 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.101405498499 -783.163070570142 -0.061665071643 -783.353637700782 -0.190567130640 -783.354131834769 -0.000494133987 -783.354180129227 -0.000048294458 -783.354199109253 -0.000018980026 -783.354199744358 -0.000000635105 -783.354199864712 -0.000000120353 -783.354199882933 -0.000000018222 -783.354199886041 -0.000000003108 -783.354199886526 -0.000000000484 -783.354199886611 -0.000000000086 -783.354199886637 -0.000000000026 -783.354199887 13 5.964754493211e+02 -3.510570814994e+03 1.255593443329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572104330 LenY= 1571730398 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. PT2278.800S Fri Sep 6 18:28:49 2024 -14.52849 -14.41391 -14.41390 -10.37153 -10.37151 -10.35488 -10.34078 -10.34076 -10.30538 -10.30538 -6.90967 -6.88488 -6.85574 -4.92662 -4.91930 -4.91906 -1.96133 -1.95913 -1.95888 -1.95257 -1.95256 -1.12185 -1.00422 -0.96576 -0.95679 -0.91361 -0.78336 -0.78190 -0.75250 -0.71736 -0.67433 -0.67311 -0.62256 -0.62189 -0.59752 -0.58138 -0.56236 -0.55744 -0.51860 -0.51028 -0.49313 -0.48121 -0.46662 -0.46006 -0.45314 -0.42097 -0.39873 -0.38516 -0.34719 -0.33983 -0.30445 -0.30086 -0.28819 -0.03807 -0.02127 0.00838 0.06635 0.10249 0.10689 0.11887 0.13532 0.13955 0.14620 0.14836 0.15094 0.16608 0.17860 0.18011 0.18064 0.18762 0.19969 0.21436 0.22477 0.22593 0.23495 0.24162 0.25016 0.25276 0.25670 0.26168 0.27277 0.27586 0.28023 0.28537 0.29398 0.30546 0.31128 0.32141 0.32184 0.32755 0.34028 0.34864 0.35634 0.37245 0.37697 0.38261 0.38464 0.39911 0.40462 0.41569 0.41571 0.41998 0.42776 0.43848 0.44625 0.44989 0.45482 0.45985 0.47450 0.47551 0.47636 0.48970 0.49089 0.50163 0.50354 0.51624 0.51904 0.52702 0.52707 0.54074 0.54395 0.55711 0.56442 0.58439 0.58869 0.58997 0.60099 0.62995 0.63780 0.64024 0.65338 0.65972 0.66490 0.67943 0.69129 0.69827 0.70425 0.71227 0.71233 0.71743 0.72033 0.72777 0.73076 0.75132 0.75793 0.77774 0.78217 0.79483 0.79853 0.81348 0.81385 0.82903 0.83196 0.83237 0.84059 0.84349 0.85972 0.87112 0.88355 0.89363 0.90164 0.91497 0.92647 0.94397 0.94739 0.97581 0.99030 1.00137 1.00339 1.00795 1.01299 1.01408 1.02906 1.03402 1.04010 1.05746 1.07556 1.07868 1.08487 1.08672 1.09325 1.10666 1.12399 1.13471 1.14107 1.14564 1.15556 1.15697 1.17047 1.18113 1.19025 1.20284 1.20617 1.21401 1.23944 1.25086 1.25138 1.26994 1.29953 1.30123 1.31229 1.32544 1.32970 1.33927 1.34795 1.35529 1.36981 1.37789 1.38438 1.40073 1.40676 1.41418 1.42391 1.42673 1.43602 1.45744 1.46511 1.47647 1.48219 1.48710 1.49362 1.51602 1.51996 1.53524 1.54956 1.55453 1.56592 1.57846 1.58316 1.59686 1.59934 1.61819 1.63244 1.64106 1.66443 1.66839 1.67585 1.70296 1.70616 1.71252 1.71299 1.71576 1.72383 1.72794 1.74518 1.74959 1.76222 1.77067 1.78559 1.78597 1.81394 1.83658 1.84849 1.85151 1.88034 1.89719 1.90034 1.90592 1.92435 1.94075 1.97840 1.98108 2.00328 2.01040 2.03081 2.03708 2.04699 2.05388 2.06326 2.08638 2.11096 2.13434 2.14770 2.15680 2.18052 2.18657 2.21844 2.24819 2.27950 2.28053 2.28861 2.31360 2.32555 2.35265 2.36941 2.38227 2.40312 2.41007 2.41340 2.42567 2.44388 2.45504 2.45562 2.48311 2.49743 2.50005 2.50080 2.52002 2.55829 2.56545 2.57048 2.58523 2.61891 2.63616 2.64572 2.67048 2.67978 2.69044 2.70039 2.71117 2.74317 2.77146 2.77724 2.81906 2.82348 2.84532 2.84816 2.86620 2.86703 2.89277 2.90598 2.95174 2.95555 2.96951 2.98193 2.99247 2.99369 3.01617 3.03451 3.05660 3.06261 3.06926 3.07031 3.08242 3.10877 3.10928 3.13882 3.15255 3.15856 3.17492 3.17698 3.18357 3.19507 3.20108 3.20284 3.21840 3.22614 3.23079 3.23753 3.24881 3.25179 3.26143 3.27002 3.27034 3.29290 3.31981 3.32209 3.33988 3.34140 3.35634 3.36686 3.37735 3.39167 3.39477 3.40250 3.40633 3.41978 3.44229 3.45425 3.46310 3.47474 3.47770 3.48985 3.50384 3.52379 3.52823 3.52976 3.54738 3.56656 3.56775 3.57784 3.58602 3.59269 3.60723 3.61802 3.63108 3.64741 3.64954 3.68662 3.69966 3.70952 3.73111 3.73357 3.75478 3.77936 3.78513 3.79140 3.79539 3.80330 3.85011 3.85299 3.86912 3.87068 3.88039 3.88054 3.88608 3.90318 3.92700 3.94905 3.96301 3.98202 3.98349 3.99699 4.00749 4.02319 4.03848 4.04155 4.06456 4.07796 4.08823 4.12909 4.15292 4.16330 4.16563 4.17159 4.19693 4.21408 4.22654 4.26538 4.28117 4.28957 4.29935 4.33264 4.34615 4.36338 4.38130 4.39208 4.41071 4.41791 4.42298 4.47334 4.47417 4.48410 4.50466 4.53973 4.59385 4.59642 4.60779 4.61795 4.64415 4.66990 4.67571 4.68423 4.69288 4.72705 4.76151 4.77165 4.79291 4.79888 4.80617 4.85110 4.86153 4.87725 4.90768 4.90957 4.94038 4.94079 4.97684 4.99482 4.99998 5.03842 5.06822 5.09047 5.09053 5.10569 5.10748 5.13240 5.15611 5.18888 5.21917 5.22491 5.22981 5.26489 5.27164 5.27647 5.29813 5.29978 5.33835 5.36758 5.37673 5.39219 5.40111 5.41068 5.44058 5.44853 5.46831 5.48993 5.49286 5.55130 5.56665 5.65372 5.65599 5.69851 5.70107 5.72258 5.76236 5.76880 5.78680 5.81021 5.98878 6.05809 6.10368 6.21096 6.21817 6.24763 6.28327 6.79920 15.58709 15.62837 23.01866 23.19246 23.22399 23.27850 23.41627 23.47647 23.85104 32.54894 32.57984 32.98474 34.84749 34.90474 35.08884 43.09334 119.81010 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 I B N N H C H C H B H 0.067100 -0.137399 -0.041017 -0.137377 0.067069 -0.005839 0.140803 0.135863 0.135860 0.150765 -0.186421 0.072461 -0.288914 -0.288931 0.150756 -0.035227 0.092017 -0.035216 0.092018 -0.002842 0.054470 -0.00000 -6.6637 2.1353 -0.0002 6.9975 -75.6092 -99.2154 -93.9370 3.9645 -0.0008 0.0018 13.9780 -9.6282 -4.3498 3.9645 -0.0008 0.0018 -54.8902 -74.0747 0.0049 25.4840 -29.4852 0.0027 -6.8596 -25.2525 0.0018 -0.0066 -2120.9474 -1180.4902 -601.8178 -95.6035 0.0123 -104.6941 -0.0065 -0.0016 0.0057 -649.0761 -452.3213 -306.4933 0.0213 0.0025 -25.1753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-09-06T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-783.3541999 RMSD=4.732e-09 Dipole=1.6917331,2.1717932,-0.0218984 Quadrupole=7.2359082,-3.9850692,-3.250839,6.9676293,-1.363429,-1.9307998 PG=C01 [X(C7H8B2I1N3)] 0 0.1201804051 1.8669370585 -1.2600723407 0 1.3489422345 2.4614289001 -1.4985386114 0 2.2735482684 2.5422695313 -0.459475418 0 1.9360674375 2.0268558071 0.7901834053 0 0.6905458576 1.4448154049 0.9631144004 0 -0.1876590611 1.3733898132 -0.0500177555 0 3.2500720341 3.0027649453 -0.6225039286 0 1.5719398002 2.8521621499 -2.4914506484 0 2.6293598056 2.069619426 1.6303001724 0 0.3337959875 1.020517986 1.903809734 0 -1.1701506719 -1.5680335299 -0.3559697015 0 -1.5971170441 0.6317460749 0.1707923139 0 -1.9108970212 0.6815203641 1.6331231181 0 -2.549939812 1.1541636379 -0.8580654651 0 -0.6693928492 1.7631767166 -2.0070646772 0 -3.1392165179 0.7914653396 1.9850473095 0 -3.3587502108 0.8217813773 3.0688812733 0 -3.7856819724 1.2696343502 -0.5351011415 0 -4.481021815 1.6517675171 -1.3060037027 0 -4.2854744584 0.8718776626 0.9059946826 0 -5.4441313966 0.6482734674 1.1607649812