Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 32 33 181 (5D, 7F) def2SVP 54 54 C1[X(C7H11BN)] C1[X(C7H11BN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 108.89259999999999 0 2 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3932,-.0993,1.2206;2.2357,.999,1.2749;2.6848,1.5875,.0918;2.245,1.0354,-1.1138;1.3997,-.0577,-1.0991;.9704,-.6339,.0521;3.354,2.4489,.1077;1.037,-.5893,2.1248;2.5449,1.3786,2.2498;2.5569,1.4497,-2.0737;1.0312,-.5128,-2.0172;-.5277,-2.3311,1.4446;.2127,-2.8909,-1.1123;-.9041,-1.5803,2.1629;-.6114,-3.6219,-1.1575;-.1464,-1.7485,-.0163;.3141,-2.8593,1.9326;.3543,-2.5307,-2.1462;-1.3332,-3.0749,1.3317;1.1231,-3.455,-.8368; /usr/local/CompChem/Gaussian/g16/g16 Output=43_rad.log chk=43_rad.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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 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 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 1.3853 1.3527 1.0884 1.3956 1.0909 1.397 1.0909 1.3819 1.091 1.357 1.089 1.5793 1.1051 1.6183 1.1071 1.1022 1.1025 1.6234 1.1039 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 12 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 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 13 122.4956 121.5608 115.9421 119.7877 118.899 121.3086 117.6215 121.1989 121.1796 119.7343 121.2828 118.9829 122.5753 121.9133 115.5112 117.7834 122.5 119.12 114.9902 107.2558 106.0262 112.9842 108.8272 106.1865 109.2007 105.8951 106.6965 115.5357 111.8937 107.108 112.4321 111.6856 114.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 5 5 14 14 17 17 19 19 15 15 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 12 12 12 12 12 12 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 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 12 13 6 13 6 13 6 13 6 12 6 12 6 12 -0.4286 -179.6488 179.1241 -0.0961 0.0263 -171.0313 -179.5498 9.3925 0.5198 -179.5805 179.7208 -0.3795 -0.2383 179.8406 179.862 -0.0592 -0.1629 179.6689 179.7601 -0.4081 0.2721 171.6414 -179.5697 -8.2004 -9.4845 -139.2382 179.5725 49.8188 59.2823 -172.215 -64.3043 64.1984 178.0155 -53.4819 -177.5652 53.5545 -58.3706 172.7491 64.5416 -64.3387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 190 A 181 A 302 190 406.8808898906 20 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 16 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00158 0.01382 0.01658 0.01804 0.01930 0.02164 0.02205 0.02220 0.02259 0.02270 0.02317 0.02371 0.04901 0.05487 0.06505 0.06764 0.12248 0.12815 0.14673 0.15534 0.15992 0.16000 0.16002 0.16004 0.16036 0.16139 0.16169 0.21554 0.21913 0.22491 0.23073 0.23733 0.24636 0.25718 0.32704 0.32951 0.33025 0.33149 0.33406 0.33459 0.34038 0.34470 0.34702 0.34704 0.34719 0.37372 0.41762 0.43945 0.44091 0.46408 0.47187 0.49736 0.54240 -9.16660234e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.58267 2.65371 2.05472 2.66826 2.06309 2.66824 2.05882 2.58268 2.06309 2.65372 2.05472 2.73460 2.08669 2.99740 2.08670 2.07662 2.07662 2.99742 2.08669 2.08669 2.13854 2.12305 2.02160 2.11513 2.06058 2.10747 2.03615 2.12352 2.12352 2.11514 2.10747 2.06058 2.13852 2.12307 2.02159 2.02290 2.13013 2.13016 1.95018 1.85346 1.87461 1.95010 1.95547 1.87461 1.95549 1.87461 1.87462 1.95016 1.95009 1.85347 2.07775 2.07774 2.12769 0.00003 -3.14159 -3.14156 -0.00000 -0.00014 3.14142 3.14146 -0.00017 0.00007 -3.14155 -3.14149 0.00008 -0.00006 3.14150 3.14155 -0.00007 -0.00005 3.14152 3.14158 -0.00004 0.00014 -3.14142 -3.14142 0.00020 0.00000 -3.14154 3.14156 0.00001 1.03691 -2.10473 -1.03700 2.10454 3.14158 -0.00006 3.14157 0.00003 -1.03696 2.10468 1.03696 -2.10459 -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 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00007 0.00007 0.00006 0.00007 0.00007 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00000 0.00004 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00003 -0.00006 -0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00011 0.00004 0.00009 0.00003 0.00008 0.00001 -0.00004 -0.00000 -0.00006 0.00001 -0.00004 2.58267 2.65371 2.05472 2.66825 2.06309 2.66825 2.05882 2.58267 2.06309 2.65372 2.05472 2.73456 2.08669 2.99740 2.08669 2.07662 2.07662 2.99740 2.08669 2.08669 2.13853 2.12306 2.02160 2.11514 2.06057 2.10748 2.03614 2.12352 2.12352 2.11514 2.10747 2.06057 2.13853 2.12306 2.02159 2.02289 2.13014 2.13015 1.95016 1.85347 1.87460 1.95013 1.95547 1.87461 1.95547 1.87461 1.87461 1.95015 1.95012 1.85347 2.07776 2.07776 2.12767 0.00002 -3.14159 -3.14156 0.00001 -0.00010 3.14145 3.14149 -0.00015 0.00005 -3.14157 -3.14152 0.00004 -0.00005 3.14152 3.14157 -0.00004 -0.00003 3.14156 3.14158 -0.00001 0.00010 -3.14145 -3.14149 0.00015 0.00003 -3.14157 3.14157 -0.00003 1.03697 -2.10462 -1.03696 2.10463 -3.14158 0.00001 3.14158 -0.00001 -1.03696 2.10463 1.03697 -2.10463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000140 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.808467e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 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 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 13 122.529 121.642 115.8289 121.1879 118.0627 120.7494 116.6627 121.6687 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 111.7327 112.0404 107.4071 112.0412 107.4071 107.4076 111.7358 111.732 106.196 119.0464 119.0459 121.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 14 14 17 17 19 19 15 15 18 18 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 12 12 12 12 12 12 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 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 12 13 6 13 6 13 6 13 6 12 6 12 6 0.002 -179.9998 -179.9982 0.0 -0.0078 179.9903 179.9924 -0.0095 0.0038 -179.9974 -179.9944 0.0045 -0.0034 179.9946 179.9977 -0.0043 -0.0027 179.9957 179.9993 -0.0023 0.0081 -179.9899 -179.9904 0.0116 0.0001 -179.9972 179.998 0.0007 59.4107 -120.5921 -59.4159 120.5814 -180.0009 -0.0037 179.9989 0.0017 -59.4132 120.5896 59.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0110554039 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3932,-.0994,1.2206;2.2357,.999,1.2749;2.6848,1.5875,.0918;2.245,1.0354,-1.1138;1.3997,-.0577,-1.0991;.9704,-.6338,.0521;3.354,2.4489,.1077;1.037,-.5893,2.1248;2.5449,1.3786,2.2498;2.5569,1.4497,-2.0737;1.0312,-.5128,-2.0172;-.5277,-2.3311,1.4446;.2127,-2.8909,-1.1123;-.9041,-1.5803,2.1629;-.6114,-3.6219,-1.1575;-.1464,-1.7485,-.0163;.3141,-2.8593,1.9326;.3543,-2.5307,-2.1462;-1.3332,-3.0749,1.3317;1.1231,-3.455,-.8368; 0.000000 1.385341 0.000000 2.405820 1.395634 0.000000 2.731815 2.389028 1.397044 0.000000 2.320094 2.729743 2.403422 1.381902 0.000000 1.352743 2.400552 2.806309 2.402196 1.357037 0.000000 3.402461 2.171425 1.090871 2.172497 3.399770 3.897176 0.000000 1.088406 2.163837 3.404013 3.819438 3.287562 2.074301 4.320673 0.000000 2.137745 1.090907 2.172603 3.394351 3.819625 3.370314 2.527610 2.482372 0.000000 3.821775 3.394036 2.173660 1.090970 2.135624 3.372969 2.528313 4.908696 4.324110 0.000000 3.284114 3.817663 3.404960 2.164841 1.088968 2.073720 4.322291 4.142755 4.906737 2.486386 0.000000 2.953052 4.330650 5.244566 5.056347 3.918363 2.657780 6.301000 2.438129 4.883708 6.015539 4.209544 0.000000 3.824771 4.992288 5.255226 4.421116 3.071845 2.650313 6.314208 4.056586 5.913669 5.025892 2.672818 2.720200 0.000000 2.891172 4.159319 5.215853 5.243678 4.273970 2.977428 6.212084 2.179742 4.545155 6.253643 4.728468 1.105114 3.700279 0.000000 4.699108 5.947682 6.289930 5.463636 4.092837 3.590703 7.360618 4.763061 6.824660 6.049594 3.619868 2.905826 1.102492 3.908749 0.000000 2.572906 3.858790 4.376776 3.830591 2.534093 1.579297 5.466788 2.707100 4.707093 4.665663 2.630047 1.618347 1.623358 2.313318 2.242318 0.000000 3.047750 4.360258 5.364979 5.308286 4.268344 2.986572 6.383412 2.390055 4.799671 6.296616 4.649839 1.107144 3.046754 1.781272 3.314549 2.289997 0.000000 4.280912 5.263341 5.234475 4.166288 2.881865 2.968178 6.234935 4.740969 6.277431 4.549700 2.132300 3.702920 1.103933 4.588602 1.760912 2.323573 4.092186 0.000000 4.037244 5.416351 6.278519 5.973196 4.741450 3.592015 7.347108 3.524847 5.976266 6.870306 4.834262 1.102194 2.897783 1.763139 2.648823 2.232746 1.766619 3.903831 0.000000 3.945467 5.053338 5.359925 4.636785 3.418681 2.961863 6.381633 4.122047 5.908702 5.257527 3.171498 3.032036 1.105870 4.077068 1.771723 2.279707 2.945995 1.777604 3.298541 0.000000 C7H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:.507,1.1322,.1133;1.8876,1.2067,.2005;2.6536,.0465,.0781;1.9773,-1.156,-.1416;.5979,-1.1613,-.2246;-.146,-.0336,-.0973;3.7417,.0776,.1499;-.119,2.0164,.2185;2.3531,2.1773,.3774;2.517,-2.0981,-.2488;.0353,-2.077,-.4002;-2.4236,1.3332,-.1892;-2.41,-1.3276,.3762;-2.0325,2.155,-.8161;-3.4771,-1.3594,.101;-1.6944,-.0958,-.4022;-2.3961,1.6802,.8618;-2.0093,-2.3309,.1493;-3.4893,1.2312,-.4513;-2.3686,-1.2013,1.474; 3.3022838 1.1659040 0.8915703 -14.49904 -10.34252 -10.33971 -10.31554 -10.31426 -10.31061 -10.26276 -10.26127 -6.85716 -1.07217 -0.91044 -0.86894 -0.78546 -0.75515 -0.73530 -0.72827 -0.65028 -0.58496 -0.57273 -0.55496 -0.52793 -0.52560 -0.49470 -0.47514 -0.45845 -0.45669 -0.45003 -0.43883 -0.41190 -0.39734 -0.37371 -0.36067 -0.19906 0.02118 0.04745 0.13540 0.15965 0.16763 0.19148 0.19336 0.19557 0.20888 0.21755 0.23586 0.24039 0.24738 0.25493 0.28450 0.31223 0.33554 0.34164 0.35949 0.36448 0.37151 0.40111 0.42547 0.44770 0.47119 0.47657 0.48279 0.48762 0.50883 0.52239 0.55039 0.55823 0.56464 0.57340 0.61485 0.63110 0.64890 0.66918 0.68983 0.70338 0.71636 0.72274 0.72965 0.73918 0.74979 0.75329 0.76203 0.76964 0.77999 0.79106 0.79840 0.80234 0.81241 0.82650 0.83622 0.84771 0.85559 0.88774 0.91141 0.96182 1.01316 1.02920 1.05268 1.10181 1.12758 1.13725 1.18526 1.21071 1.26120 1.28064 1.30845 1.31711 1.33578 1.33849 1.35542 1.39016 1.41134 1.41747 1.44481 1.49298 1.52596 1.54495 1.64603 1.64696 1.67525 1.70052 1.71610 1.76190 1.77132 1.81119 1.81888 1.83258 1.84743 1.85742 1.86875 1.87128 1.90813 1.92418 1.93535 1.97770 1.98824 2.00970 2.01839 2.02532 2.05553 2.05799 2.06772 2.07465 2.07881 2.15519 2.16509 2.16959 2.20271 2.21345 2.23500 2.30885 2.37972 2.39521 2.42082 2.43625 2.44242 2.48256 2.51236 2.53627 2.56954 2.58604 2.60213 2.61141 2.66747 2.71602 2.75607 2.79064 2.80070 2.80182 2.80903 2.81845 2.87083 2.98162 3.02640 3.02823 3.03788 3.06542 3.10518 3.12188 3.20165 3.22007 3.40598 3.74155 -14.49926 -10.33955 -10.33639 -10.31729 -10.31578 -10.30654 -10.26311 -10.26140 -6.85323 -1.06893 -0.90619 -0.86373 -0.78247 -0.75470 -0.72746 -0.72530 -0.64684 -0.58188 -0.56602 -0.55275 -0.52584 -0.51452 -0.49120 -0.47024 -0.45698 -0.45419 -0.44725 -0.43762 -0.40856 -0.38374 -0.36772 -0.34607 0.01102 0.05093 0.06927 0.13674 0.16082 0.16802 0.19269 0.19542 0.20528 0.21069 0.22057 0.23826 0.24260 0.24959 0.25540 0.28607 0.31537 0.33811 0.34364 0.36388 0.36904 0.37246 0.41170 0.43103 0.46174 0.47442 0.47969 0.48604 0.49408 0.51105 0.52586 0.55125 0.56353 0.56864 0.57866 0.61597 0.63290 0.66091 0.67136 0.69228 0.70626 0.71692 0.72710 0.73250 0.74200 0.75213 0.75640 0.76247 0.77098 0.78113 0.79052 0.80008 0.80332 0.81415 0.82887 0.83738 0.84938 0.85668 0.88877 0.91387 0.96439 1.01778 1.03083 1.05477 1.10334 1.13618 1.14671 1.19026 1.21237 1.26530 1.29401 1.31209 1.32024 1.33750 1.34499 1.36283 1.39663 1.41474 1.42299 1.44792 1.49827 1.53966 1.55467 1.64711 1.64961 1.68048 1.70607 1.71970 1.76359 1.77464 1.81589 1.82110 1.83505 1.85328 1.85681 1.87097 1.87743 1.91048 1.92513 1.93740 1.98040 1.99203 2.01232 2.01937 2.02782 2.05892 2.06123 2.06977 2.08022 2.08199 2.15949 2.16845 2.17311 2.20654 2.21682 2.23457 2.31830 2.38243 2.40060 2.42458 2.43774 2.44381 2.48852 2.51758 2.53831 2.57060 2.58768 2.60354 2.61221 2.67180 2.71947 2.76019 2.79298 2.80165 2.80302 2.81088 2.82054 2.87714 2.98393 3.02662 3.03139 3.03864 3.06602 3.10593 3.12324 3.20409 3.22174 3.40833 3.74351 2-A. 1.7595 0.0019 0.1761 1.7683 -54.2047 -51.5467 -58.3497 -0.1524 -0.0238 1.4654 0.4957 3.1536 -3.6493 -0.1524 -0.0238 1.4654 27.7006 0.1690 3.6522 12.1869 -0.0070 2.0280 -2.2789 0.4664 0.2375 0.9126 -1247.8260 -471.0227 -99.8592 -1.1953 4.5843 -0.6233 8.7913 -7.8176 -1.0160 -296.3055 -246.1558 -102.8645 6.7523 0.1427 -0.8646 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3162,-.0166,1.2825;2.0839,1.1141,1.2771;2.6661,1.5969,.0848;2.4137,.8545,-1.0895;1.6428,-.2737,-1.0615;1.0601,-.761,.1196;3.2794,2.4973,.0715;.8644,-.3949,2.1963;2.2357,1.6364,2.2237;2.831,1.1678,-2.0484;1.4436,-.8509,-1.9611;-.3779,-2.4438,1.5122;.0026,-2.7434,-1.2186;-1.0364,-1.6769,1.9568;-.6296,-3.6304,-1.0732;.2457,-1.957,.1374;.4032,-2.6526,2.2643;-.4883,-2.1085,-1.9771;-.9734,-3.3597,1.3936;.9513,-3.0841,-1.6693; 0.000000 1.366691 0.000000 2.420775 1.411980 0.000000 2.754880 2.403460 1.411971 0.000000 2.380546 2.754892 2.420778 1.366694 0.000000 1.404280 2.429789 2.853100 2.429789 1.404288 0.000000 3.411779 2.189958 1.089479 2.189947 3.411779 3.942580 0.000000 1.087312 2.146917 3.416429 3.841518 3.351646 2.117720 4.325722 0.000000 2.112722 1.091742 2.182176 3.408813 3.846078 3.399491 2.542179 2.450992 0.000000 3.846068 3.408813 2.182165 1.091743 2.112722 3.399493 2.542161 4.932222 4.338787 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 4.897425 6.001493 4.233085 0.000000 3.926331 5.043807 5.256495 4.332955 2.968863 2.615104 6.313927 4.233063 6.001486 4.897464 2.491841 2.773336 0.000000 2.957384 4.241243 5.284976 5.252680 4.272830 2.934176 6.293214 2.305173 4.664297 6.252230 4.709865 1.104229 3.507062 0.000000 4.732334 5.949539 6.287045 5.419942 4.053537 3.537123 7.357884 4.836290 6.842380 5.995707 3.579374 2.855808 1.098899 3.627989 0.000000 2.494522 3.756303 4.300186 3.756315 2.494544 1.447085 5.389665 2.657451 4.607106 4.607127 2.657481 1.586157 1.586164 2.243330 2.243151 0.000000 2.957395 4.241175 5.284844 5.252565 4.272768 2.934145 6.293051 2.305346 4.664261 6.252112 4.709850 1.104233 3.506954 1.766017 3.627876 2.243278 0.000000 4.272813 5.252686 5.285003 4.241291 2.957417 2.934171 6.293245 4.709841 6.252227 4.664366 2.305213 3.507033 1.104227 3.995211 1.775646 2.243319 4.368012 0.000000 4.053512 5.419914 6.287030 5.949534 4.732341 3.537116 7.357868 3.579341 5.995668 6.842384 4.836304 1.098900 2.855791 1.775650 2.505290 2.243135 1.775651 3.627930 0.000000 4.272725 5.252537 5.284821 4.241163 2.957376 2.934112 6.293028 4.709802 6.252080 4.664261 2.305353 3.506960 1.104231 4.368033 1.775654 2.243273 3.994980 1.766024 3.627887 0.000000 C7H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/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; 3.2464462 1.1963472 0.8838078 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= 190 190 190 190 190 MxSgAt= 20 MxSgA2= 20. 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= 190 190 190 190 190 MxSgAt= 20 MxSgA2= 20. 1 0.7830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C N H H H H H C C H H B H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 1 1 1 0.05022 -0.03978 0.06159 -0.03671 0.04573 -0.01324 -0.00516 -0.00419 0.00179 0.00144 -0.00362 -0.00228 -0.01583 0.00169 0.00109 0.14609 0.00641 0.00237 0.00063 0.00702 56.45486 -44.72067 69.24002 -41.26541 51.41352 -4.27757 -23.04503 -18.71890 7.99167 6.41936 -16.19330 -2.56799 -17.79434 7.55320 4.87582 209.54263 28.67363 10.59299 2.80855 31.36239 20.14450 -15.95745 24.70656 -14.72453 18.34562 -1.52634 -8.22304 -6.67937 2.85163 2.29059 -5.77817 -0.91632 -6.34946 2.69517 1.73981 74.77002 10.23147 3.77984 1.00216 11.19088 18.83131 -14.91721 23.09599 -13.76466 17.14970 -1.42684 -7.68699 -6.24395 2.66573 2.14127 -5.40150 -0.85659 -5.93555 2.51947 1.62640 69.89590 9.56449 3.53344 0.93683 10.46137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.146072 0.071231 -0.172240 0.059464 -0.129771 0.001590 0.025926 -0.006595 0.006655 0.005618 -0.005811 -0.000441 0.000381 -0.002020 0.003276 -0.100500 0.000160 -0.001594 0.004301 -0.000186 -0.130178 0.056524 -0.178660 0.047431 -0.124386 -0.008545 -0.025323 0.009437 -0.001925 -0.001220 0.010744 0.005012 -0.004245 0.006520 -0.001283 -0.094810 0.001126 0.004211 -0.000801 -0.001445 0.276250 -0.127755 0.350900 -0.106895 0.254157 0.006955 -0.000603 -0.002842 -0.004730 -0.004398 -0.004933 -0.004571 0.003864 -0.004501 -0.001993 0.195310 -0.001286 -0.002617 -0.003500 0.001631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.005076 -0.008008 0.005779 0.004119 0.002993 0.020552 0.001566 -0.016080 -0.003697 0.002705 0.011845 -0.005408 -0.001807 -0.003865 0.004335 -0.003890 -0.003757 0.003491 -0.005924 0.002373 -0.037278 0.016304 -0.034603 0.010908 -0.008028 -0.101631 0.001599 -0.001382 0.000276 0.001237 0.002631 -0.001907 0.000500 0.001143 -0.003626 -0.024755 -0.001917 -0.000562 -0.000924 -0.003364 -0.087961 0.027936 -0.079286 0.023943 -0.058257 -0.026933 -0.003719 0.000616 0.000267 0.000627 0.000142 0.004305 0.002695 -0.000309 -0.001698 0.068297 0.003469 -0.004123 0.001013 -0.003446 0.7596 0.6208 0.1939 -0.6449 0.7576 0.1008 -0.0843 -0.2016 0.9758 -0.1514 -0.1462 0.2976 -20.322 -19.619 39.941 -7.251 -7.001 14.252 -6.779 -6.544 13.323 1 C 13 -0.0843 -0.1485 0.9853 0.361 0.9171 0.1691 0.9288 -0.3699 0.0237 -0.1334 0.0585 0.0748 -17.896 7.853 10.042 -6.386 2.802 3.583 -5.969 2.62 3.35 2 C 13 -0.0443 0.9889 0.142 0.9969 0.0345 0.0709 -0.0652 -0.1447 0.9873 -0.1903 -0.1745 0.3648 -25.537 -23.416 48.954 -9.112 -8.355 17.468 -8.518 -7.811 16.329 3 C 13 -0.0596 -0.1475 0.9873 -0.4349 0.8941 0.1074 0.8985 0.4229 0.1174 -0.1111 0.0483 0.0628 -14.913 6.482 8.431 -5.321 2.313 3.008 -4.974 2.162 2.812 4 C 13 -0.4051 0.9053 0.1275 0.914 0.3978 0.0796 -0.0213 -0.1488 0.9886 -0.1339 -0.1292 0.2631 -17.972 -17.333 35.305 -6.413 -6.185 12.598 -5.995 -5.782 11.777 5 C 13 0.7099 0.0487 0.7026 -0.2184 0.9637 0.1539 -0.6696 -0.2626 0.6947 -0.0976 -0.0175 0.1151 -3.764 -0.675 4.439 -1.343 -0.241 1.584 -1.256 -0.225 1.481 6 N 14 -0.0344 0.9885 0.1473 -0.0517 -0.149 0.9875 0.9981 0.0264 0.0562 -0.0259 -1.0E-4 0.0261 -13.836 -0.067 13.903 -4.937 -0.024 4.961 -4.615 -0.022 4.638 7 H 1 0.8498 0.5234 0.0619 -0.0232 -0.0802 0.9965 -0.5265 0.8483 0.0561 -0.0166 -0.0029 0.0195 -8.856 -1.526 10.382 -3.16 -0.544 3.705 -2.954 -0.509 3.463 8 H 1 -0.0894 -0.2047 0.9747 0.3363 0.915 0.223 0.9375 -0.3478 0.013 -0.0048 -0.0032 0.008 -2.567 -1.718 4.285 -0.916 -0.613 1.529 -0.856 -0.573 1.429 9 H 1 -0.0904 -0.1117 0.9896 -0.3387 0.9379 0.0749 0.9365 0.3284 0.1226 -0.0046 -0.0021 0.0067 -2.444 -1.145 3.59 -0.872 -0.409 1.281 -0.815 -0.382 1.197 10 H 1 0.8562 -0.4317 -0.2838 0.2239 -0.1848 0.9569 0.4656 0.8829 0.0616 -0.0127 -0.0043 0.017 -6.752 -2.318 9.071 -2.409 -0.827 3.237 -2.252 -0.773 3.026 11 H 1 -0.0476 -0.3771 0.9249 0.8724 0.4354 0.2224 -0.4865 0.8175 0.3083 -0.0062 -0.0036 0.0099 -0.836 -0.487 1.322 -0.298 -0.174 0.472 -0.279 -0.162 0.441 12 C 13 0.2972 0.9144 -0.2748 0.9548 -0.2812 0.0968 -0.0112 0.2912 0.9566 -0.0056 0.001 0.0047 -0.757 0.129 0.628 -0.27 0.046 0.224 -0.253 0.043 0.209 13 C 13 -0.4944 -0.1415 0.8577 0.7897 0.3393 0.5112 -0.3633 0.93 -0.056 -0.0051 -0.0029 0.008 -2.726 -1.569 4.294 -0.973 -0.56 1.532 -0.909 -0.523 1.432 14 H 1 0.603 -0.5801 0.5476 -0.031 0.6689 0.7427 0.7971 0.4649 -0.3853 -0.0042 -0.0034 0.0076 -2.234 -1.798 4.032 -0.797 -0.642 1.439 -0.745 -0.6 1.345 15 H 1 -0.1978 0.9531 -0.2289 0.977 0.2106 0.0329 -0.0796 0.2172 0.9729 -0.1104 -0.1022 0.2126 -18.903 -17.494 36.397 -6.745 -6.242 12.987 -6.306 -5.835 12.141 16 B 11 0.3156 0.6826 -0.6592 0.7676 0.2248 0.6002 -0.5579 0.6954 0.453 -0.004 -0.0024 0.0064 -2.114 -1.301 3.415 -0.754 -0.464 1.218 -0.705 -0.434 1.139 17 H 1 -0.3838 0.496 0.7789 0.8526 -0.1337 0.5052 0.3547 0.858 -0.3716 -0.005 -0.0025 0.0074 -2.649 -1.32 3.969 -0.945 -0.471 1.416 -0.884 -0.44 1.324 18 H 1 0.5039 0.8175 -0.2788 0.2442 0.1748 0.9538 0.8285 -0.5487 -0.1115 -0.0048 -0.0036 0.0083 -2.56 -1.895 4.455 -0.913 -0.676 1.59 -0.854 -0.632 1.486 19 H 1 6.92249663e-01 7.44390386e-04 6.92887146e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 1 1 1 1 0.008786911 0.012329851 0.022281705 -0.004610357 -0.007342180 0.000681229 0.005057310 0.007903318 0.004076561 -0.006892600 -0.010905695 -0.005931106 0.015822164 0.012804366 -0.017488341 -0.053626105 -0.027586244 -0.012115352 -0.000307637 -0.000007236 0.000048382 0.000835334 0.001140314 0.000174961 -0.000018699 -0.000352152 0.000237416 -0.000240952 -0.000324573 -0.000205221 0.000344500 0.001418040 -0.000697289 -0.017963875 0.009030787 -0.007968851 -0.021962259 0.011482269 -0.009579373 0.000761565 -0.000805207 -0.000061459 0.001133929 -0.001391960 -0.000963536 0.070287069 -0.011577093 0.025942828 0.001863936 0.002105336 -0.004280627 0.001009551 -0.001622940 0.000321698 0.000281627 -0.000938246 0.001380231 -0.000561411 0.004639246 0.004146145 0.070287069 0.014499839 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7863 0.7879 0.7868 0.7872 0.7875 0.7875 0.7874 0.7873 0.7873 0.7873 0.7873 0.7873 0.7873 0.7873 open 1 1 1 -352.616623651073 -352.616624033367 -0.000000382294 -352.616624059689 -0.000000026322 -352.616624060447 -0.000000000758 -352.616624060491 -0.000000000044 -352.616624060505 -0.000000000014 -352.616624060507 -0.000000000002 -352.616624061 7 0.7873 3.483950521658e+02 -1.629643061550e+03 5.213534970636e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572786866 LenY= 1572750325 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7873 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C N H H H H H C C H H B H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 1 1 1 0.05709 -0.05131 0.09015 -0.05131 0.05710 -0.00351 -0.00745 -0.00519 0.00194 0.00194 -0.00519 -0.00885 -0.00885 0.00241 -0.00001 0.02302 0.00241 0.00241 -0.00001 0.00241 64.18497 -57.68100 101.34996 -57.68439 64.19237 -1.13469 -33.30622 -23.20793 8.66620 8.66704 -23.21007 -9.94726 -9.94709 10.78477 -0.05901 33.02547 10.78563 10.78495 -0.05898 10.78466 22.90279 -20.58201 36.16419 -20.58323 22.90544 -0.40489 -11.88449 -8.28117 3.09231 3.09261 -8.28193 -3.54943 -3.54937 3.84827 -0.02106 11.78431 3.84858 3.84834 -0.02105 3.84823 21.40980 -19.24031 33.80671 -19.24144 21.41227 -0.37849 -11.10976 -7.74133 2.89073 2.89101 -7.74205 -3.31805 -3.31799 3.59741 -0.01968 11.01611 3.59770 3.59747 -0.01967 3.59737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.186171 0.082286 -0.257973 0.082293 -0.186188 -0.132945 0.037654 -0.010559 0.007070 0.007070 -0.010560 0.003595 0.003596 0.001700 0.003055 -0.040082 0.001700 0.001700 0.003055 0.001700 -0.180220 0.068749 -0.276110 0.068754 -0.180236 -0.129602 -0.037639 0.013605 -0.000748 -0.000748 0.013606 -0.002783 -0.002783 0.001361 -0.001092 -0.058176 0.001361 0.001361 -0.001092 0.001361 0.366390 -0.151035 0.534083 -0.151047 0.366424 0.262547 -0.000016 -0.003046 -0.006322 -0.006322 -0.003046 -0.000813 -0.000813 -0.003061 -0.001963 0.098258 -0.003061 -0.003061 -0.001963 -0.003061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.003671 -0.008631 0.000000 0.008633 0.003671 0.000000 0.000000 -0.021777 -0.004245 0.004246 0.021779 -0.002048 0.002048 -0.003832 0.002586 -0.000000 -0.003832 0.003832 -0.002586 0.003832 -0.000047 0.000018 -0.000105 0.000019 -0.000054 -0.000010 0.000005 -0.000000 0.000002 0.000002 0.000000 0.000000 0.000000 0.001692 -0.000000 0.000020 -0.001693 0.001692 -0.000000 -0.001693 0.000026 -0.000013 0.000003 0.000013 -0.000040 -0.000004 0.000000 -0.000003 -0.000000 0.000000 0.000004 -0.000000 0.000001 -0.001617 -0.000000 0.000000 0.001618 0.001617 0.000000 -0.001618 0.9027 0.4303 1.0E-4 -0.4303 0.9027 -1.0E-4 -1.0E-4 0.0 1.0 -0.1879 -0.1785 0.3664 -25.217 -23.949 49.166 -8.998 -8.546 17.544 -8.412 -7.989 16.4 1 C 13 -1.0E-4 1.0E-4 1.0 0.4376 0.8992 -0.0 0.8992 -0.4376 1.0E-4 -0.151 0.0645 0.0865 -20.267 8.662 11.606 -7.232 3.091 4.141 -6.761 2.889 3.871 2 C 13 -0.0 1.0 -0.0 1.0 0.0 1.0E-4 -1.0E-4 0.0 1.0 -0.2761 -0.258 0.5341 -37.051 -34.618 71.669 -13.221 -12.352 25.573 -12.359 -11.547 23.906 3 C 13 -1.0E-4 -1.0E-4 1.0 -0.4376 0.8992 0.0 0.8992 0.4376 1.0E-4 -0.151 0.0646 0.0865 -20.269 8.662 11.607 -7.232 3.091 4.142 -6.761 2.889 3.872 4 C 13 0.9027 -0.4303 1.0E-4 0.4303 0.9027 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.1879 -0.1785 0.3664 -25.219 -23.951 49.171 -8.999 -8.546 17.545 -8.412 -7.989 16.402 5 C 13 1.0 -0.0 0.0 0.0 1.0 0.0 -0.0 -0.0 1.0 -0.1329 -0.1296 0.2625 -5.127 -4.998 10.126 -1.83 -1.784 3.613 -1.71 -1.667 3.378 6 N 14 -0.0 1.0 -0.0 -1.0E-4 0.0 1.0 1.0 0.0 1.0E-4 -0.0376 -0.0 0.0377 -20.082 -0.008 20.091 -7.166 -0.003 7.169 -6.699 -0.003 6.702 7 H 1 0.8617 0.5074 1.0E-4 -1.0E-4 0.0 1.0 -0.5074 0.8617 -1.0E-4 -0.0234 -0.003 0.0264 -12.475 -1.625 14.1 -4.451 -0.58 5.031 -4.161 -0.542 4.703 8 H 1 -1.0E-4 -0.0 1.0 0.4017 0.9158 1.0E-4 0.9158 -0.4017 1.0E-4 -0.0063 -0.0026 0.0089 -3.373 -1.393 4.766 -1.204 -0.497 1.701 -1.125 -0.464 1.59 9 H 1 -1.0E-4 0.0 1.0 -0.4017 0.9158 -1.0E-4 0.9158 0.4017 1.0E-4 -0.0063 -0.0026 0.0089 -3.373 -1.393 4.766 -1.204 -0.497 1.701 -1.125 -0.465 1.59 10 H 1 0.8617 -0.5074 1.0E-4 -1.0E-4 -1.0E-4 1.0 0.5074 0.8617 1.0E-4 -0.0234 -0.003 0.0264 -12.476 -1.625 14.101 -4.452 -0.58 5.032 -4.162 -0.542 4.704 11 H 1 0.2815 0.9595 1.0E-4 -1.0E-4 -0.0 1.0 0.9595 -0.2815 1.0E-4 -0.0034 -8.0E-4 0.0042 -0.454 -0.109 0.563 -0.162 -0.039 0.201 -0.151 -0.036 0.188 12 C 13 -0.2815 0.9596 -2.0E-4 -1.0E-4 1.0E-4 1.0 0.9596 0.2815 1.0E-4 -0.0034 -8.0E-4 0.0042 -0.454 -0.109 0.563 -0.162 -0.039 0.201 -0.151 -0.036 0.188 13 C 13 -0.1817 0.1729 0.968 0.6912 0.7227 7.0E-4 0.6995 -0.6692 0.2508 -0.0037 -0.0023 0.006 -1.957 -1.23 3.186 -0.698 -0.439 1.137 -0.653 -0.41 1.063 14 H 1 -0.4327 0.9015 0.0 1.0E-4 -0.0 1.0 0.9015 0.4327 -0.0 -0.0023 -0.002 0.0043 -1.245 -1.047 2.292 -0.444 -0.374 0.818 -0.415 -0.349 0.765 15 H 1 0.0 1.0 -0.0 1.0 -0.0 -1.0E-4 1.0E-4 0.0 1.0 -0.0582 -0.0401 0.0983 -9.961 -6.863 16.823 -3.554 -2.449 6.003 -3.322 -2.289 5.612 16 B 11 0.1818 -0.1729 0.968 0.6912 0.7227 -7.0E-4 0.6995 -0.6692 -0.2509 -0.0037 -0.0023 0.006 -1.957 -1.23 3.187 -0.698 -0.439 1.137 -0.653 -0.41 1.063 17 H 1 -0.1817 -0.1729 0.968 -0.6911 0.7227 -7.0E-4 0.6995 0.6692 0.2508 -0.0037 -0.0023 0.006 -1.957 -1.23 3.186 -0.698 -0.439 1.137 -0.653 -0.41 1.063 18 H 1 0.4327 0.9015 -0.0 0.0 -0.0 1.0 0.9015 -0.4327 -0.0 -0.0023 -0.002 0.0043 -1.245 -1.047 2.292 -0.444 -0.374 0.818 -0.415 -0.349 0.765 19 H 1 PT3320.200S 2024-07-23T19:38:31.000 -14.48211 -10.33172 -10.33171 -10.30305 -10.30302 -10.29617 -10.26871 -10.26868 -6.85631 -1.04959 -0.89867 -0.85840 -0.79549 -0.76749 -0.73624 -0.71180 -0.64535 -0.57519 -0.57057 -0.54207 -0.52014 -0.51946 -0.50297 -0.47558 -0.46578 -0.45735 -0.45567 -0.44097 -0.43086 -0.39122 -0.38855 -0.35781 -0.20795 0.06143 0.07882 0.13311 0.15715 0.16840 0.18785 0.19553 0.19692 0.20096 0.22039 0.22971 0.23550 0.24373 0.25523 0.26146 0.30832 0.32402 0.36584 0.37257 0.38131 0.39995 0.41775 0.43972 0.45056 0.47005 0.49062 0.49785 0.53212 0.54609 0.55334 0.55345 0.56170 0.57915 0.57997 0.59755 0.62889 0.65930 0.67238 0.67528 0.70085 0.70306 0.72207 0.73125 0.73485 0.74841 0.76339 0.76397 0.78314 0.78904 0.79386 0.79750 0.80262 0.81978 0.83652 0.84375 0.86351 0.86497 0.90460 0.96095 0.97716 1.00574 1.03999 1.07585 1.08466 1.15352 1.15606 1.17862 1.19799 1.27107 1.28855 1.29155 1.32520 1.34580 1.35758 1.39371 1.40296 1.42081 1.42474 1.43217 1.46491 1.52536 1.52697 1.63095 1.63101 1.71023 1.73651 1.75933 1.77172 1.81446 1.82064 1.84190 1.84324 1.84660 1.84899 1.86123 1.88915 1.89458 1.92103 1.94171 1.98172 2.01346 2.01647 2.02953 2.05122 2.05665 2.06312 2.06432 2.08665 2.09746 2.16166 2.16266 2.16931 2.21355 2.21940 2.26601 2.30325 2.41341 2.42005 2.42300 2.44745 2.45146 2.47280 2.52597 2.52967 2.55276 2.56728 2.59562 2.65381 2.71220 2.75351 2.76213 2.78529 2.81873 2.81938 2.82002 2.83158 2.83483 2.99533 3.02105 3.02545 3.03037 3.03074 3.08200 3.12688 3.19519 3.23320 3.44262 3.71274 -14.48064 -10.32772 -10.32770 -10.30514 -10.30511 -10.29024 -10.26889 -10.26885 -6.85509 -1.04274 -0.89203 -0.85151 -0.79362 -0.76737 -0.72114 -0.71004 -0.64202 -0.56755 -0.56634 -0.54064 -0.51812 -0.50434 -0.50100 -0.46832 -0.46453 -0.45720 -0.45233 -0.43860 -0.42888 -0.38752 -0.36415 -0.33700 0.01113 0.07012 0.10682 0.13337 0.15734 0.16890 0.18841 0.19645 0.20382 0.20746 0.23044 0.23271 0.23747 0.24475 0.25667 0.26302 0.31176 0.32904 0.36727 0.37533 0.38384 0.39960 0.42267 0.44256 0.46592 0.47134 0.49331 0.50120 0.53426 0.54506 0.56036 0.56094 0.56660 0.58306 0.58530 0.60066 0.62872 0.67463 0.67747 0.67836 0.70530 0.70583 0.72118 0.73679 0.73977 0.74939 0.76458 0.76498 0.78525 0.79142 0.79572 0.79766 0.80304 0.82065 0.83972 0.84565 0.86501 0.86768 0.90620 0.96289 0.97846 1.01463 1.04732 1.07657 1.08670 1.15841 1.16668 1.17985 1.20013 1.27652 1.28907 1.29311 1.32909 1.35612 1.36838 1.39383 1.40541 1.42281 1.43225 1.43511 1.47716 1.52890 1.53375 1.63142 1.63154 1.71416 1.73789 1.76228 1.77321 1.82022 1.82223 1.84282 1.84824 1.85024 1.85591 1.86091 1.89480 1.90057 1.92627 1.94347 1.98719 2.01541 2.02050 2.02989 2.05669 2.06011 2.06797 2.07138 2.08818 2.09946 2.16429 2.16465 2.17799 2.21793 2.22275 2.26473 2.31634 2.41530 2.42842 2.43057 2.44804 2.45254 2.48173 2.52626 2.53817 2.55504 2.56741 2.59746 2.65483 2.72241 2.75781 2.76728 2.78668 2.81996 2.82285 2.83146 2.83193 2.83688 3.00036 3.02563 3.02578 3.03090 3.03167 3.08307 3.12906 3.19866 3.23499 3.44570 3.71563 2-A. 4.74869676e-02 1.05428033e-05 -3.15287968e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1207 0.0000 -0.0001 0.1207 -53.7019 -50.9795 -58.0030 -0.0001 0.0004 0.0001 0.5263 3.2486 -3.7749 -0.0001 0.0004 0.0001 15.6649 0.0003 0.0001 8.3063 0.0001 0.0017 -5.0921 -0.0000 -0.0019 -0.0001 -1228.6720 -497.3809 -76.2381 -0.0003 0.0073 -0.0005 0.0004 -0.0006 0.0001 -295.1057 -240.3409 -101.8852 0.0002 0.0015 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -352.6166241 0.787341 0. 0.750878 7.847E-9 2.614E-6 -1.6949664,-0.5615896,2.2565561,1.4102521,-0.7274277,0.5230094 C01 [X(C7H11B1N1)] 0.0267001 0.0392656 -0.0005763 0.000001324 0.000002171 0.000004796 -0.000000993 0.000000023 -0.000003439 0.000002190 0.000002034 0.000004023 -0.000002096 -0.000001716 -0.000003864 -0.000000959 0.000000321 0.000002182 -0.000006183 -0.000007919 -0.000001952 -0.000000974 0.000000489 0.000000025 0.000000757 -0.000000463 -0.000000337 0.000000426 -0.000000890 0.000000753 -0.000000062 -0.000000932 -0.000000115 0.000001865 -0.000001110 -0.000000200 0.000002151 -0.000002056 0.000000589 0.000002387 0.000000604 0.000004884 -0.000000426 0.000000466 -0.000001419 -0.000000137 -0.000000469 0.000000692 0.000004602 0.000010555 -0.000003955 -0.000001620 -0.000000658 -0.000000732 -0.000000459 0.000000888 -0.000000640 -0.000000372 -0.000000341 0.000000032 -0.000001420 -0.000000997 -0.000001323 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3162,-.0166,1.2825;2.0839,1.1141,1.2771;2.6661,1.5969,.0848;2.4137,.8545,-1.0895;1.6428,-.2737,-1.0615;1.0601,-.761,.1196;3.2794,2.4973,.0715;.8644,-.3949,2.1963;2.2357,1.6364,2.2237;2.831,1.1678,-2.0484;1.4436,-.8509,-1.9611;-.3779,-2.4438,1.5122;.0026,-2.7434,-1.2186;-1.0364,-1.6769,1.9568;-.6296,-3.6304,-1.0732;.2457,-1.957,.1374;.4032,-2.6526,2.2643;-.4883,-2.1085,-1.9771;-.9734,-3.3597,1.3936;.9513,-3.0841,-1.6693; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 54 C1[X(C7H11BN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3162,-.0166,1.2825;2.0839,1.1141,1.2771;2.6661,1.5969,.0848;2.4137,.8545,-1.0895;1.6428,-.2737,-1.0615;1.0601,-.761,.1196;3.2794,2.4973,.0715;.8644,-.3949,2.1963;2.2357,1.6364,2.2237;2.831,1.1678,-2.0484;1.4436,-.8509,-1.9611;-.3779,-2.4438,1.5122;.0026,-2.7434,-1.2186;-1.0364,-1.6769,1.9568;-.6296,-3.6304,-1.0732;.2457,-1.957,.1374;.4032,-2.6526,2.2643;-.4883,-2.1085,-1.9771;-.9734,-3.3597,1.3936;.9513,-3.0841,-1.6693; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 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 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "43_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 12 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 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 13 122.529 121.642 115.8289 121.1879 118.0627 120.7494 116.6627 121.6687 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 111.7327 112.0404 107.4071 112.0412 107.4071 107.4076 111.7358 111.732 106.196 119.0464 119.0459 121.9078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 5 14 14 17 17 19 19 15 15 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 12 12 12 12 12 12 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 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 12 13 6 13 6 13 6 13 6 12 6 12 6 12 0.002 -179.9998 -179.9982 0.0 -0.0078 179.9903 179.9924 -0.0095 0.0038 -179.9974 -179.9944 0.0045 -0.0034 179.9946 179.9977 -0.0043 -0.0027 179.9957 179.9993 -0.0023 0.0081 -179.9899 -179.9904 0.0116 0.0001 -179.9972 179.998 0.0007 59.4107 -120.5921 -59.4159 120.5814 179.9991 -0.0037 179.9989 0.0017 -59.4132 120.5896 59.4131 -120.5841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00157 0.00572 0.01282 0.01425 0.01588 0.01605 0.01718 0.01974 0.02214 0.02456 0.02651 0.02784 0.04304 0.04748 0.05063 0.05193 0.10333 0.10461 0.10473 0.10604 0.11089 0.11295 0.11380 0.11818 0.11925 0.12446 0.12914 0.16918 0.17715 0.18482 0.19199 0.21604 0.23895 0.26218 0.29661 0.33584 0.33605 0.33726 0.33729 0.34079 0.34177 0.34849 0.34987 0.36594 0.36668 0.37101 0.37813 0.37975 0.41632 0.42486 0.44222 0.47080 0.55518 Angle between quadratic step and forces= 70.05 degrees. 1 2 0.00011193 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.58267 2.65371 2.05472 2.66826 2.06309 2.66824 2.05882 2.58268 2.06309 2.65372 2.05472 2.73460 2.08669 2.99740 2.08670 2.07662 2.07662 2.99742 2.08669 2.08669 2.13854 2.12305 2.02160 2.11513 2.06058 2.10747 2.03615 2.12352 2.12352 2.11514 2.10747 2.06058 2.13852 2.12307 2.02159 2.02290 2.13013 2.13016 1.95018 1.85346 1.87461 1.95010 1.95547 1.87461 1.95549 1.87461 1.87462 1.95016 1.95009 1.85347 2.07775 2.07774 2.12769 0.00003 -3.14159 -3.14156 -0.00000 -0.00014 3.14142 3.14146 -0.00017 0.00007 -3.14155 -3.14149 0.00008 -0.00006 3.14150 3.14155 -0.00007 -0.00005 3.14152 3.14158 -0.00004 0.00014 -3.14142 -3.14142 0.00020 0.00000 -3.14154 3.14156 0.00001 1.03691 -2.10473 -1.03700 2.10454 3.14158 -0.00006 3.14157 0.00003 -1.03696 2.10468 1.03696 -2.10459 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00000 -0.00003 0.00000 0.00013 0.00017 0.00013 0.00016 -0.00007 -0.00005 -0.00010 -0.00008 0.00006 0.00009 0.00004 0.00007 0.00005 0.00007 0.00001 0.00004 -0.00014 -0.00017 -0.00017 -0.00020 -0.00000 -0.00005 0.00003 -0.00001 0.00005 0.00010 0.00004 0.00009 0.00002 0.00007 0.00002 -0.00003 -0.00001 -0.00006 0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00000 -0.00003 0.00000 0.00013 0.00017 0.00013 0.00016 -0.00007 -0.00005 -0.00010 -0.00008 0.00006 0.00009 0.00004 0.00007 0.00005 0.00007 0.00001 0.00004 -0.00014 -0.00017 -0.00017 -0.00020 -0.00000 -0.00005 0.00003 -0.00001 0.00005 0.00010 0.00004 0.00009 0.00002 0.00007 0.00002 -0.00003 -0.00001 -0.00006 0.00001 -0.00004 2.58267 2.65372 2.05472 2.66825 2.06309 2.66825 2.05882 2.58267 2.06309 2.65372 2.05472 2.73456 2.08669 2.99741 2.08669 2.07662 2.07662 2.99741 2.08669 2.08669 2.13853 2.12306 2.02159 2.11514 2.06057 2.10748 2.03614 2.12352 2.12352 2.11514 2.10748 2.06057 2.13853 2.12306 2.02159 2.02290 2.13014 2.13015 1.95014 1.85346 1.87461 1.95014 1.95547 1.87461 1.95547 1.87461 1.87461 1.95014 1.95014 1.85346 2.07777 2.07777 2.12766 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 1.03696 -2.10463 -1.03696 2.10463 -3.14159 0.00000 3.14159 -0.00000 -1.03697 2.10463 1.03696 -2.10463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000420 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.480202e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 2 6 8 3 9 4 7 5 10 6 11 16 14 16 17 19 15 16 18 20 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 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 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 13 122.529 121.642 115.8289 121.1879 118.0627 120.7494 116.6627 121.6687 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 111.7327 112.0404 107.4071 112.0412 107.4071 107.4076 111.7358 111.732 106.196 119.0464 119.0459 121.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 14 14 17 17 19 19 15 15 18 18 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 12 12 12 12 12 12 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 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 12 13 6 13 6 13 6 13 6 12 6 12 6 0.002 -179.9998 -179.9982 0.0 -0.0078 179.9903 179.9924 -0.0095 0.0038 -179.9974 -179.9944 0.0045 -0.0034 179.9946 179.9977 -0.0043 -0.0027 179.9957 179.9993 -0.0023 0.0081 -179.9899 -179.9904 0.0116 0.0001 -179.9972 179.998 0.0007 59.4107 -120.5921 -59.4159 120.5814 -180.0009 -0.0037 179.9989 0.0017 -59.4132 120.5896 59.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 190 A 181 A 181 302 190 33 32 407.2889477719 20 20 20 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 -0.0110595120 0.000000 1.366691 0.000000 2.420775 1.411980 0.000000 2.754880 2.403460 1.411971 0.000000 2.380546 2.754892 2.420778 1.366694 0.000000 1.404280 2.429789 2.853100 2.429789 1.404288 0.000000 3.411779 2.189958 1.089479 2.189947 3.411779 3.942580 0.000000 1.087312 2.146917 3.416429 3.841518 3.351646 2.117720 4.325722 0.000000 2.112722 1.091742 2.182176 3.408813 3.846078 3.399491 2.542179 2.450992 0.000000 3.846068 3.408813 2.182165 1.091743 2.112722 3.399493 2.542161 4.932222 4.338787 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 4.897425 6.001493 4.233085 0.000000 3.926331 5.043807 5.256495 4.332955 2.968863 2.615104 6.313927 4.233063 6.001486 4.897464 2.491841 2.773336 0.000000 2.957384 4.241243 5.284976 5.252680 4.272830 2.934176 6.293214 2.305173 4.664297 6.252230 4.709865 1.104229 3.507062 0.000000 4.732334 5.949539 6.287045 5.419942 4.053537 3.537123 7.357884 4.836290 6.842380 5.995707 3.579374 2.855808 1.098899 3.627989 0.000000 2.494522 3.756303 4.300186 3.756315 2.494544 1.447085 5.389665 2.657451 4.607106 4.607127 2.657481 1.586157 1.586164 2.243330 2.243151 0.000000 2.957395 4.241175 5.284844 5.252565 4.272768 2.934145 6.293051 2.305346 4.664261 6.252112 4.709850 1.104233 3.506954 1.766017 3.627876 2.243278 0.000000 4.272813 5.252686 5.285003 4.241291 2.957417 2.934171 6.293245 4.709841 6.252227 4.664366 2.305213 3.507033 1.104227 3.995211 1.775646 2.243319 4.368012 0.000000 4.053512 5.419914 6.287030 5.949534 4.732341 3.537116 7.357868 3.579341 5.995668 6.842384 4.836304 1.098900 2.855791 1.775650 2.505290 2.243135 1.775651 3.627930 0.000000 4.272725 5.252537 5.284821 4.241163 2.957376 2.934112 6.293028 4.709802 6.252080 4.664261 2.305353 3.506960 1.104231 4.368033 1.775654 2.243273 3.994980 1.766024 3.627887 0.000000 C7H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/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; 3.2464462 1.1963472 0.8838078 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= 190 190 190 190 190 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -352.616624060508 -352.616624061 1 0.7873 3.483950525503e+02 -1.629643061991e+03 5.213534971205e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572786866 LenY= 1572750325 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7873 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 6003 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=557836928. 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= 16471 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.53D-14 1.59D-09 XBig12= 1.43D+02 7.03D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.53D-14 1.59D-09 XBig12= 1.56D+01 1.10D+00. 60 vectors produced by pass 2 Test12= 1.53D-14 1.59D-09 XBig12= 5.95D-01 2.09D-01. 60 vectors produced by pass 3 Test12= 1.53D-14 1.59D-09 XBig12= 9.31D-03 1.57D-02. 60 vectors produced by pass 4 Test12= 1.53D-14 1.59D-09 XBig12= 8.92D-05 1.71D-03. 60 vectors produced by pass 5 Test12= 1.53D-14 1.59D-09 XBig12= 8.78D-07 1.14D-04. 60 vectors produced by pass 6 Test12= 1.53D-14 1.59D-09 XBig12= 7.68D-09 9.70D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.59D-09 XBig12= 6.46D-11 8.61D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.59D-09 XBig12= 3.97D-13 7.98D-08. 3 vectors produced by pass 9 Test12= 1.53D-14 1.59D-09 XBig12= 2.78D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 460 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.47 Bohr**3. 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83.6255623|42.8407866|117.5448964|-6.3585624|3.5545971|94.2544399 0.000001276 0.000002109 0.000004823 -0.000000985 0.000000033 -0.000003445 0.000002182 0.000002046 0.000004093 -0.000002120 -0.000001780 -0.000003949 -0.000000968 0.000000322 0.000002212 -0.000006168 -0.000007891 -0.000001948 -0.000000946 0.000000530 0.000000025 0.000000776 -0.000000447 -0.000000372 0.000000433 -0.000000874 0.000000769 -0.000000054 -0.000000926 -0.000000127 0.000001868 -0.000001108 -0.000000201 0.000002148 -0.000002047 0.000000590 0.000002409 0.000000593 0.000004883 -0.000000417 0.000000452 -0.000001424 -0.000000129 -0.000000458 0.000000690 0.000004592 0.000010532 -0.000003952 -0.000001632 -0.000000654 -0.000000745 -0.000000460 0.000000890 -0.000000645 -0.000000364 -0.000000328 0.000000033 -0.000001441 -0.000000993 -0.000001312 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3162,-.0166,1.2825;2.0839,1.1141,1.2771;2.6661,1.5969,.0848;2.4137,.8545,-1.0895;1.6428,-.2737,-1.0615;1.0601,-.761,.1196;3.2794,2.4973,.0715;.8644,-.3949,2.1963;2.2357,1.6364,2.2237;2.831,1.1678,-2.0484;1.4436,-.8509,-1.9611;-.3779,-2.4438,1.5122;.0026,-2.7434,-1.2186;-1.0364,-1.6769,1.9568;-.6296,-3.6304,-1.0732;.2457,-1.957,.1374;.4032,-2.6526,2.2643;-.4883,-2.1085,-1.9771;-.9734,-3.3597,1.3936;.9513,-3.0841,-1.6693; Gaussian 16 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 54 C1[X(C7H11BN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/rC:1.3162,-.0166,1.2825;2.0839,1.1141,1.2771;2.6661,1.5969,.0848;2.4137,.8545,-1.0895;1.6428,-.2737,-1.0615;1.0601,-.761,.1196;3.2794,2.4973,.0715;.8644,-.3949,2.1963;2.2357,1.6364,2.2237;2.831,1.1678,-2.0484;1.4436,-.8509,-1.9611;-.3779,-2.4438,1.5122;.0026,-2.7434,-1.2186;-1.0364,-1.6769,1.9568;-.6296,-3.6304,-1.0732;.2457,-1.957,.1374;.4032,-2.6526,2.2643;-.4883,-2.1085,-1.9771;-.9734,-3.3597,1.3936;.9513,-3.0841,-1.6693; chk=43_rad.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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 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 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "43_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 489 A 433 A 433 646 489 33 32 407.2889477719 20 20 20 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 -0.0110595120 0.000000 1.366691 0.000000 2.420775 1.411980 0.000000 2.754880 2.403460 1.411971 0.000000 2.380546 2.754892 2.420778 1.366694 0.000000 1.404280 2.429789 2.853100 2.429789 1.404288 0.000000 3.411779 2.189958 1.089479 2.189947 3.411779 3.942580 0.000000 1.087312 2.146917 3.416429 3.841518 3.351646 2.117720 4.325722 0.000000 2.112722 1.091742 2.182176 3.408813 3.846078 3.399491 2.542179 2.450992 0.000000 3.846068 3.408813 2.182165 1.091743 2.112722 3.399493 2.542161 4.932222 4.338787 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 4.897425 6.001493 4.233085 0.000000 3.926331 5.043807 5.256495 4.332955 2.968863 2.615104 6.313927 4.233063 6.001486 4.897464 2.491841 2.773336 0.000000 2.957384 4.241243 5.284976 5.252680 4.272830 2.934176 6.293214 2.305173 4.664297 6.252230 4.709865 1.104229 3.507062 0.000000 4.732334 5.949539 6.287045 5.419942 4.053537 3.537123 7.357884 4.836290 6.842380 5.995707 3.579374 2.855808 1.098899 3.627989 0.000000 2.494522 3.756303 4.300186 3.756315 2.494544 1.447085 5.389665 2.657451 4.607106 4.607127 2.657481 1.586157 1.586164 2.243330 2.243151 0.000000 2.957395 4.241175 5.284844 5.252565 4.272768 2.934145 6.293051 2.305346 4.664261 6.252112 4.709850 1.104233 3.506954 1.766017 3.627876 2.243278 0.000000 4.272813 5.252686 5.285003 4.241291 2.957417 2.934171 6.293245 4.709841 6.252227 4.664366 2.305213 3.507033 1.104227 3.995211 1.775646 2.243319 4.368012 0.000000 4.053512 5.419914 6.287030 5.949534 4.732341 3.537116 7.357868 3.579341 5.995668 6.842384 4.836304 1.098900 2.855791 1.775650 2.505290 2.243135 1.775651 3.627930 0.000000 4.272725 5.252537 5.284821 4.241163 2.957376 2.934112 6.293028 4.709802 6.252080 4.664261 2.305353 3.506960 1.104231 4.368033 1.775654 2.243273 3.994980 1.766024 3.627887 0.000000 C7H11BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89259999999999 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/rA:20nC3C3C3C3C3NHHHHHCCHHBHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13;s6s12s13;s12;s13;s12;s13;/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; 3.2464462 1.1963472 0.8838078 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= 487 487 487 487 487 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -352.817592376505 -352.860543555460 -0.042951178956 -352.993300828739 -0.132757273279 -352.993809416665 -0.000508587927 -352.993834718916 -0.000025302251 -352.993840196165 -0.000005477249 -352.993840658583 -0.000000462418 -352.993840779318 -0.000000120735 -352.993840843916 -0.000000064598 -352.993840887198 -0.000000043281 -352.993840892288 -0.000000005091 -352.993840893021 -0.000000000733 -352.993840893142 -0.000000000120 -352.993840893172 -0.000000000030 -352.993840893184 -0.000000000013 -352.993840893 15 0.7858 3.508703238426e+02 -1.632864133689e+03 5.217220806933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572375112 LenY= 1572135502 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C N H H H H H C C H H B H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 1 1 1 0.01802 -0.02812 0.03221 -0.02812 0.01803 -0.01001 -0.00739 -0.00511 0.00183 0.00183 -0.00511 -0.00619 -0.00619 0.00259 -0.00003 0.00651 0.00259 0.00259 -0.00003 0.00259 20.26290 -31.61494 36.21427 -31.61615 20.26515 -3.23544 -33.02546 -22.84700 8.17945 8.18002 -22.84863 -6.95761 -6.95746 11.57095 -0.13738 9.34304 11.57213 11.57145 -0.13737 11.57091 7.23031 -11.28100 12.92215 -11.28143 7.23111 -1.15449 -11.78431 -8.15238 2.91863 2.91884 -8.15296 -2.48265 -2.48260 4.12880 -0.04902 3.33383 4.12922 4.12898 -0.04902 4.12879 6.75897 -10.54561 12.07978 -10.54601 6.75973 -1.07923 -11.01611 -7.62094 2.72837 2.72856 -7.62148 -2.32081 -2.32076 3.85965 -0.04583 3.11650 3.86005 3.85982 -0.04582 3.85964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.190605 0.081820 -0.269852 0.081825 -0.190620 -0.144206 0.036002 -0.010843 0.007179 0.007180 -0.010844 0.003644 0.003644 0.001830 0.003057 -0.041443 0.001830 0.001830 0.003057 0.001830 -0.184472 0.069312 -0.286458 0.069317 -0.184487 -0.140515 -0.038451 0.012229 -0.000547 -0.000547 0.012230 -0.002949 -0.002950 0.001242 -0.001122 -0.060058 0.001241 0.001241 -0.001122 0.001241 0.375077 -0.151132 0.556311 -0.151141 0.375106 0.284721 0.002449 -0.001387 -0.006632 -0.006632 -0.001386 -0.000695 -0.000695 -0.003071 -0.001935 0.101500 -0.003071 -0.003071 -0.001935 -0.003071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.003263 -0.008568 -0.000000 0.008570 0.003263 -0.000000 0.000000 -0.021526 -0.004053 0.004054 0.021527 -0.001845 0.001845 -0.003671 0.002562 -0.000000 -0.003671 0.003671 -0.002562 0.003671 -0.000048 0.000018 -0.000110 0.000019 -0.000056 -0.000009 0.000004 -0.000001 0.000002 0.000002 -0.000000 0.000000 0.000000 0.001707 -0.000000 0.000021 -0.001707 0.001707 -0.000000 -0.001708 0.000026 -0.000013 0.000003 0.000013 -0.000041 -0.000005 0.000000 -0.000003 -0.000001 0.000000 0.000004 -0.000000 0.000001 -0.001645 -0.000000 0.000001 0.001645 0.001645 0.000000 -0.001645 0.9178 0.397 1.0E-4 -0.397 0.9178 -1.0E-4 -1.0E-4 0.0 1.0 -0.192 -0.1831 0.3751 -25.767 -24.565 50.332 -9.194 -8.765 17.96 -8.595 -8.194 16.789 1 C 13 -1.0E-4 1.0E-4 1.0 0.453 0.8915 -0.0 0.8915 -0.453 1.0E-4 -0.1511 0.065 0.0862 -20.28 8.717 11.564 -7.237 3.11 4.126 -6.765 2.908 3.857 2 C 13 0.0 1.0 -0.0 1.0 -0.0 1.0E-4 -1.0E-4 0.0 1.0 -0.2865 -0.2699 0.5563 -38.44 -36.212 74.652 -13.716 -12.921 26.638 -12.822 -12.079 24.901 3 C 13 -1.0E-4 -1.0E-4 1.0 -0.453 0.8915 0.0 0.8915 0.453 1.0E-4 -0.1511 0.065 0.0862 -20.282 8.717 11.565 -7.237 3.111 4.127 -6.765 2.908 3.858 4 C 13 0.9178 -0.397 1.0E-4 0.397 0.9178 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.192 -0.1831 0.3751 -25.769 -24.567 50.336 -9.195 -8.766 17.961 -8.596 -8.195 16.79 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 -0.0 -0.0 1.0 -0.1442 -0.1405 0.2847 -5.562 -5.419 10.981 -1.985 -1.934 3.918 -1.855 -1.808 3.663 6 N 14 -0.0 1.0 -0.0 -1.0E-4 0.0 1.0 1.0 0.0 1.0E-4 -0.0385 0.0024 0.036 -20.515 1.307 19.209 -7.32 0.466 6.854 -6.843 0.436 6.407 7 H 1 0.858 0.5136 1.0E-4 -1.0E-4 0.0 1.0 -0.5136 0.858 -1.0E-4 -0.0237 -0.0014 0.0251 -12.66 -0.74 13.4 -4.518 -0.264 4.782 -4.223 -0.247 4.47 8 H 1 -1.0E-4 0.0 1.0 0.3937 0.9192 0.0 0.9192 -0.3937 1.0E-4 -0.0066 -0.0023 0.0089 -3.539 -1.218 4.757 -1.263 -0.435 1.697 -1.18 -0.406 1.587 9 H 1 -1.0E-4 0.0 1.0 -0.3938 0.9192 -1.0E-4 0.9192 0.3938 1.0E-4 -0.0066 -0.0023 0.0089 -3.539 -1.218 4.757 -1.263 -0.435 1.697 -1.18 -0.406 1.587 10 H 1 0.858 -0.5136 1.0E-4 -1.0E-4 -0.0 1.0 0.5136 0.858 1.0E-4 -0.0237 -0.0014 0.0251 -12.661 -0.74 13.401 -4.518 -0.264 4.782 -4.223 -0.247 4.47 11 H 1 0.2524 0.9676 1.0E-4 -1.0E-4 -1.0E-4 1.0 0.9676 -0.2524 1.0E-4 -0.0034 -7.0E-4 0.0041 -0.46 -0.093 0.554 -0.164 -0.033 0.198 -0.154 -0.031 0.185 12 C 13 -0.2523 0.9676 -2.0E-4 -1.0E-4 1.0E-4 1.0 0.9676 0.2523 1.0E-4 -0.0034 -7.0E-4 0.0041 -0.46 -0.093 0.554 -0.164 -0.033 0.198 -0.154 -0.031 0.185 13 C 13 -0.1671 0.1972 0.966 0.685 0.7279 -0.0301 0.7091 -0.6567 0.2568 -0.0037 -0.0021 0.0058 -1.975 -1.145 3.12 -0.705 -0.408 1.113 -0.659 -0.382 1.041 14 H 1 -0.429 0.9033 0.0 1.0E-4 -0.0 1.0 0.9033 0.429 -0.0 -0.0023 -0.0019 0.0043 -1.248 -1.032 2.28 -0.445 -0.368 0.814 -0.416 -0.344 0.761 15 H 1 0.0 1.0 -0.0 1.0 -0.0 -1.0E-4 1.0E-4 0.0 1.0 -0.0601 -0.0414 0.1015 -10.283 -7.096 17.378 -3.669 -2.532 6.201 -3.43 -2.367 5.797 16 B 11 0.1672 -0.1973 0.966 0.685 0.7279 0.0301 0.7091 -0.6567 -0.2569 -0.0037 -0.0021 0.0058 -1.976 -1.145 3.12 -0.705 -0.408 1.113 -0.659 -0.382 1.041 17 H 1 -0.1671 -0.1972 0.966 -0.685 0.7279 0.0301 0.7091 0.6567 0.2568 -0.0037 -0.0021 0.0058 -1.975 -1.145 3.12 -0.705 -0.408 1.113 -0.659 -0.382 1.041 18 H 1 0.429 0.9033 0.0 0.0 -0.0 1.0 0.9033 -0.429 -0.0 -0.0023 -0.0019 0.0043 -1.248 -1.032 2.28 -0.445 -0.368 0.814 -0.416 -0.344 0.761 19 H 1 PT1621.300S 2024-07-23T19:42:18.000 -14.47436 -10.31976 -10.31975 -10.29094 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1.05213 1.06524 1.07262 1.07837 1.10253 1.11127 1.12322 1.14929 1.15496 1.16125 1.18190 1.19429 1.19499 1.19674 1.21584 1.24755 1.24901 1.25133 1.30055 1.30806 1.31089 1.32325 1.32697 1.33518 1.35759 1.37049 1.37615 1.38204 1.38467 1.40382 1.42164 1.43359 1.44558 1.44781 1.44813 1.47103 1.47131 1.49043 1.51727 1.53410 1.54019 1.55358 1.56455 1.56860 1.57849 1.57974 1.60183 1.60744 1.61210 1.63606 1.64441 1.66179 1.67623 1.68892 1.70590 1.71952 1.75173 1.76467 1.76976 1.78849 1.80054 1.82171 1.85010 1.87714 1.88377 1.91506 1.92862 1.94865 1.97461 1.97468 2.03680 2.04941 2.04970 2.09099 2.11082 2.11850 2.13639 2.14362 2.20401 2.25275 2.25429 2.30091 2.32510 2.33504 2.33854 2.34242 2.38440 2.39999 2.41840 2.42912 2.46007 2.46795 2.50904 2.54777 2.55405 2.56145 2.57430 2.60568 2.61215 2.62153 2.66695 2.69584 2.70259 2.72472 2.74609 2.75219 2.77786 2.78430 2.79428 2.83121 2.85812 2.87562 2.89365 2.89857 2.89921 2.92763 2.93650 2.95704 2.97929 2.98294 3.00273 3.00324 3.03554 3.03768 3.05749 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-352.9938409 S2=0.785772 S2-1=0. S2A=0.750815 RMSD=3.718e-09 Dipole=0.00901,0.0132881,-0.0001923 Quadrupole=-1.6713112,-0.4390485,2.1103597,1.5364759,-0.7172183,0.510818 PG=C01 [X(C7H11B1N1)] 0 1.3162129144 -0.0165815462 1.282492098 0 2.0839306842 1.1140924795 1.2770823086 0 2.6661316857 1.5968965293 0.0847610953 0 2.4137045855 0.8544889844 -1.089450431 0 1.6428351704 -0.2737083154 -1.0614795719 0 1.0601375093 -0.7610153613 0.1196303755 0 3.2794410385 2.4972520111 0.0714539218 0 0.8643654304 -0.3948927592 2.1962539816 0 2.2356548209 1.6364055878 2.2236913644 0 2.8309748778 1.1677635506 -2.0484327028 0 1.4436483959 -0.8509299803 -1.9611368108 0 -0.377905776 -2.4437658017 1.5121649917 0 0.0026105475 -2.7433512254 -1.2185579473 0 -1.0363898158 -1.6769226638 1.9567680581 0 -0.6295971513 -3.6303546092 -1.0732361854 0 0.2457311944 -1.9570437422 0.1373655598 0 0.403158452 -2.6526088132 2.2642651119 0 -0.4882604035 -2.1084989996 -1.9770608084 0 -0.9733646735 -3.3597028816 1.3935531993 0 0.9512985133 -3.0841104436 -1.6693356083