Gaussian 16 GINC-AMD14 OCHARAPALE 1F_isomer_2 opt ES64L-G16RevC.02 6-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 38 38 416 (5D, 7F) CBSB1 48 48 C1[X(C10H7F)] C1[X(C10H7F)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 139.1054032 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0172,-.6962,.082;-.0439,.7097,-.0855;1.1417,1.4607,-.0878;-1.1685,-1.4472,.0844;1.2627,-1.3227,.2439;-1.2894,1.3362,-.2474;2.3756,.8242,.0743;-2.4024,-.8105,-.0779;2.4365,-.5627,.2397;-2.4627,.576,-.2431;3.6373,-1.1725,.3964;1.114,2.5364,-.2147;-1.141,-2.5229,.2112;1.327,-2.3966,.3732;-1.3553,2.4099,-.3767;3.2869,1.4084,.0717;-3.3145,-1.3932,-.0755;-3.4212,1.0628,-.3682; g16 Output=1F_isomer_2.log nproc=16 mem = 60GB chk=1F_isomer_2.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 1F_isomer_2 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 19 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 2 4 5 3 6 7 12 8 13 9 14 10 15 9 16 10 17 11 18 1.4172 1.4036 1.4035 1.4034 1.4035 1.3979 1.0835 1.3979 1.0835 1.3984 1.0836 1.3979 1.0835 1.398 1.0824 1.3976 1.0824 1.3558 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 7 1 1 8 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 5 3 6 6 7 12 12 8 13 13 9 14 14 10 15 15 9 16 16 10 17 17 7 11 11 8 18 18 119.6425 119.6517 120.7057 119.6441 119.6486 120.7074 120.1221 120.6552 119.2227 120.115 120.6611 119.2239 120.1293 120.5799 119.2908 120.1132 120.6607 119.2261 120.2581 119.8064 119.9355 120.2406 119.889 119.8704 120.1947 119.9105 119.8947 120.2401 119.8892 119.8707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 5 5 2 2 4 4 1 1 6 6 1 1 3 3 2 2 12 12 1 1 13 13 1 1 14 14 2 2 15 15 3 3 16 16 4 4 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 3 6 3 6 8 13 8 13 9 14 9 14 7 12 7 12 10 15 10 15 9 16 9 16 10 17 10 17 7 11 7 11 8 18 8 18 5 11 5 11 6 18 6 18 -179.9999 0.0 0.0 179.9999 0.0 -180.0 -180.0 0.0001 0.0 -180.0 180.0 -0.0001 0.0 180.0 -179.9999 0.0001 0.0001 -180.0 -180.0 -0.0001 0.0 180.0 -180.0 0.0 0.0 -179.9999 180.0 0.0 0.0 180.0 -180.0 0.0 -0.0001 179.9999 180.0 0.0 0.0 180.0 -180.0 0.0 0.0001 -180.0 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 471 A 416 A 628 471 542.6807006770 18 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 NBasis= 416 RedAO= T EigKep= 1.57D-06 NBF= 416 NBsUse= 414 1.00D-06 EigRej= 6.29D-07 NBFU= 414 Berny optimization. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01973 0.01993 0.02002 0.02072 0.02075 0.02076 0.02078 0.02079 0.02079 0.02109 0.02113 0.02113 0.02116 0.02117 0.02119 0.12052 0.15197 0.16000 0.16000 0.16003 0.16007 0.16106 0.20896 0.22002 0.22340 0.23597 0.24369 0.24694 0.24924 0.35554 0.35564 0.35575 0.35625 0.35708 0.35711 0.35782 0.36275 0.41106 0.41331 0.41780 0.43223 0.45018 0.45402 0.45596 0.45775 0.46992 0.52054 0.55589 -1.15676944e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.66841 2.66115 2.66079 2.66150 2.66023 2.56630 2.04042 2.56869 2.04059 2.55527 2.03845 2.56807 2.04111 2.64219 2.03732 2.65405 2.03926 2.50640 2.03873 2.07394 2.08241 2.12683 2.07561 2.07871 2.12886 2.11348 2.07522 2.09449 2.10644 2.07436 2.10238 2.08065 2.10731 2.09523 2.10813 2.07229 2.10277 2.07405 2.12984 2.07930 2.10313 2.09327 2.08679 2.14018 2.09031 2.05270 2.09602 2.09809 2.08908 3.14159 0.00000 -0.00000 3.14159 -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 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00000 -0.00004 -0.00000 0.00004 -0.00004 0.00004 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00003 0.00009 0.00012 0.00005 0.00008 -0.00008 0.00006 -0.00006 0.00002 -0.00003 0.00004 -0.00006 -0.00011 0.00005 -0.00011 -0.00000 0.00004 0.00000 0.00004 0.00005 -0.00010 0.00003 0.00005 -0.00008 -0.00011 0.00009 0.00002 -0.00007 0.00012 -0.00005 -0.00004 -0.00005 0.00009 -0.00008 0.00013 -0.00006 0.00009 0.00014 -0.00023 0.00002 0.00011 -0.00013 -0.00002 0.00007 -0.00005 0.00003 0.00011 -0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00008 -0.00004 0.00002 -0.00001 -0.00006 -0.00018 0.00003 -0.00005 0.00003 -0.00009 0.00001 -0.00001 0.00002 0.00006 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00006 0.00004 -0.00010 0.00005 0.00004 -0.00008 -0.00010 0.00012 -0.00002 -0.00010 0.00011 -0.00001 -0.00015 -0.00002 0.00017 -0.00012 0.00012 -0.00000 0.00007 -0.00009 0.00002 0.00004 -0.00008 0.00004 0.00009 -0.00008 -0.00001 0.00008 -0.00010 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00011 0.00011 -0.00001 -0.00010 -0.00006 0.00001 -0.00004 -0.00007 -0.00003 0.00003 -0.00004 -0.00005 0.00003 -0.00007 0.00001 0.00005 0.00002 0.00010 0.00009 -0.00020 0.00007 0.00009 -0.00016 -0.00021 0.00021 -0.00000 -0.00017 0.00023 -0.00006 -0.00019 -0.00007 0.00026 -0.00019 0.00025 -0.00006 0.00016 0.00005 -0.00021 0.00006 0.00003 -0.00009 0.00007 -0.00001 -0.00006 0.00011 0.00001 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.66829 2.66114 2.66090 2.66161 2.66022 2.56620 2.04037 2.56870 2.04056 2.55520 2.03843 2.56810 2.04107 2.64214 2.03735 2.65398 2.03927 2.50644 2.03874 2.07405 2.08251 2.12663 2.07568 2.07880 2.12870 2.11327 2.07543 2.09449 2.10627 2.07459 2.10232 2.08046 2.10724 2.09549 2.10793 2.07254 2.10271 2.07421 2.12989 2.07909 2.10319 2.09330 2.08670 2.14025 2.09030 2.05264 2.09612 2.09810 2.08896 3.14159 0.00000 0.00000 3.14159 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 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000016 0.000314 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.774156e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 2 4 5 3 6 7 12 8 13 9 14 10 15 9 16 10 17 11 18 1.4121 1.4082 1.408 1.4084 1.4077 1.358 1.0797 1.3593 1.0798 1.3522 1.0787 1.359 1.0801 1.3982 1.0781 1.4045 1.0791 1.3263 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 7 1 1 8 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 5 3 6 6 7 12 12 8 13 13 9 14 14 10 15 15 9 16 16 10 17 17 7 11 11 8 18 18 118.8283 119.3133 121.8584 118.9235 119.1016 121.9749 121.0934 118.9013 120.0053 120.6903 118.852 120.4578 119.2122 120.7399 120.0479 120.7867 118.7336 120.4797 118.8343 122.0307 119.135 120.5002 119.9357 119.5641 122.6233 119.7658 117.611 120.093 120.2114 119.6956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 2 2 5 5 2 2 4 4 1 1 6 6 1 1 3 3 2 2 12 12 1 1 13 13 1 1 14 14 2 2 15 15 3 3 16 16 4 4 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 3 6 3 6 8 13 8 13 9 14 9 14 7 12 7 12 10 15 10 15 9 16 9 16 10 17 10 17 7 11 7 11 8 18 8 18 5 11 5 11 6 18 6 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3(BJ) -0.0187064489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.1054032 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0172,-.6962,.082;-.0439,.7097,-.0855;1.1417,1.4607,-.0879;-1.1685,-1.4472,.0844;1.2627,-1.3227,.2439;-1.2894,1.3362,-.2474;2.3756,.8242,.0743;-2.4024,-.8105,-.0779;2.4365,-.5627,.2397;-2.4626,.576,-.2431;3.6373,-1.1725,.3964;1.114,2.5364,-.2147;-1.141,-2.5229,.2112;1.3269,-2.3966,.3732;-1.3553,2.4099,-.3767;3.2869,1.4084,.0717;-3.3145,-1.3932,-.0755;-3.4212,1.0628,-.3682; 0.000000 1.417196 0.000000 2.438331 1.403407 0.000000 1.403568 2.438451 3.717877 0.000000 1.403546 2.438546 2.805707 2.439630 0.000000 2.438506 1.403545 2.439509 2.805686 3.718098 0.000000 2.805998 2.427517 1.397925 4.209536 2.424099 3.714618 0.000000 2.427590 2.805987 4.209364 1.397947 3.714693 2.423931 5.052205 0.000000 2.428108 2.806672 2.424487 3.715207 1.398366 4.210188 1.398003 4.855659 0.000000 2.806052 2.427543 3.714537 2.423941 4.209569 1.397942 4.855021 1.397596 5.052877 0.000000 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344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|11 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 H 1S|2S|3S|4PX|4PY|4PZ|13 H 1S|2S|3S|4PX|4PY|4PZ|14 H 1S|2S|3S|4PX|4PY|4PZ|15 H 1S|2S|3S|4PX|4PY|4PZ|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ 1.10376 0.88637 0.23039 0.22946 0.16135 0.72068 0.52935 0.52245 0.42976 0.46857 0.03307 0.04364 0.31060 -0.36386 -0.48463 0.55686 -0.02882 0.00156 0.00212 0.00164 0.00579 0.00562 0.00699 0.03586 0.02861 0.05104 0.05100 0.00170 0.00078 0.00073 0.00091 0.00081 0.00251 0.00179 1.10374 0.88637 0.23196 0.22785 0.16415 0.71848 0.53000 0.51924 0.43620 0.48416 0.05144 0.03512 0.31690 -0.31012 -0.28299 0.50126 -0.03264 0.00156 0.00193 0.00158 0.00572 0.00576 0.00736 0.03314 0.02787 0.05120 0.05034 0.00169 0.00078 0.00073 0.00087 0.00077 0.00255 0.00180 1.10381 0.88653 0.23009 0.22317 0.15922 0.72950 0.51720 0.52519 0.41497 0.59759 0.13602 0.20643 0.36043 -0.07872 0.12736 0.01893 0.03598 0.00144 0.00207 0.00066 0.00490 0.00494 0.00494 0.03166 0.00593 0.04745 0.02380 0.00134 0.00067 0.00081 0.00023 0.00085 0.00162 0.00151 1.10379 0.88654 0.23087 0.22172 0.16213 0.72763 0.51815 0.52150 0.42155 0.60127 0.13348 0.21168 0.36866 -0.09089 0.11363 0.03291 0.03560 0.00144 0.00188 0.00066 0.00490 0.00499 0.00531 0.02949 0.00583 0.04625 0.02466 0.00134 0.00067 0.00080 0.00022 0.00080 0.00164 0.00151 1.10375 0.88652 0.22757 0.22191 0.17006 0.72086 0.51089 0.52181 0.43862 0.64569 0.16971 0.22844 0.37774 -0.04613 -0.05531 0.03444 0.02695 0.00148 0.00181 0.00080 0.00421 0.00509 0.00436 0.02955 0.00651 0.03729 0.02633 0.00140 0.00070 0.00081 0.00031 0.00076 0.00148 0.00150 1.10380 0.88653 0.23080 0.22314 0.15975 0.72906 0.51649 0.52537 0.41624 0.60375 0.11440 0.22906 0.36472 -0.00979 0.06425 0.03614 0.03521 0.00143 0.00189 0.00074 0.00503 0.00487 0.00529 0.03080 0.00570 0.04638 0.02454 0.00133 0.00066 0.00079 0.00029 0.00076 0.00163 0.00154 1.10374 0.88663 0.22869 0.22347 0.16628 0.72563 0.52979 0.51237 0.43442 0.56915 0.22660 0.15637 0.37074 -0.61570 0.03254 -0.02933 0.01039 0.00150 0.00120 0.00149 0.00508 0.00438 0.00375 0.01352 0.02016 0.02138 0.04044 0.00143 0.00078 0.00073 0.00091 0.00023 0.00138 0.00147 1.10378 0.88666 0.22707 0.22850 0.15782 0.73214 0.52575 0.52391 0.41559 0.54752 0.17510 0.16098 0.35827 -0.29631 0.06147 0.05193 0.01621 0.00145 0.00124 0.00149 0.00500 0.00507 0.00459 0.01415 0.01990 0.02090 0.04685 0.00136 0.00076 0.00072 0.00093 0.00020 0.00158 0.00146 1.10397 0.88657 0.17129 0.23792 0.17477 0.72970 0.41079 0.53166 0.45317 0.48616 -0.15761 0.00076 0.32098 0.38127 0.00165 0.17058 0.01848 0.00258 0.00409 0.00241 0.00947 0.00904 0.00585 0.04114 0.03161 0.06910 0.06710 0.00264 0.00216 0.00103 0.00223 0.00204 0.00593 0.00438 1.10377 0.88667 0.22442 0.23009 0.15995 0.73066 0.52786 0.51981 0.42036 0.54793 0.20784 0.13053 0.36328 -0.24911 0.03660 0.08445 0.01691 0.00145 0.00086 0.00179 0.00513 0.00496 0.00459 0.00769 0.02543 0.03635 0.03122 0.00137 0.00081 0.00067 0.00047 0.00063 0.00158 0.00146 1.07753 0.91780 0.32715 0.41172 0.41624 1.07728 0.69883 0.83319 0.84241 0.92734 0.47281 0.61191 0.61937 -0.01680 -0.02715 0.01036 0.00815 0.00012 0.00013 0.00002 0.00026 0.00023 0.00153 0.00328 0.00046 0.00395 0.00373 0.00006 0.00012 0.00002 0.00005 0.00004 0.00016 0.00021 0.52066 0.30282 0.05193 0.00381 0.01395 0.00545 0.52167 0.30749 0.05685 0.00384 0.01384 0.00559 0.51661 0.30146 0.04016 0.00397 0.01378 0.00571 0.52191 0.30784 0.05278 0.00408 0.01362 0.00551 0.51804 0.28875 0.02269 0.00994 0.00780 0.00572 0.52350 0.29847 0.03451 0.00978 0.00788 0.00551 0.52357 0.29939 0.03748 0.01255 0.00507 0.00562 -1.7387 0.6902 0.0000 1.8707 -62.4694 -53.7214 -67.9873 2.7611 -0.0000 -0.0000 -1.0767 7.6713 -6.5946 2.7611 -0.0000 -0.0000 -18.2005 -2.5876 -0.0000 5.7257 8.3546 0.0000 13.5489 -2.5794 -0.0000 0.0000 -1517.7212 -493.1039 -77.5555 27.1754 -0.0000 -12.3155 -0.0000 -0.0000 -0.0000 -320.9399 -292.1477 -118.8550 -0.0000 -0.0000 -8.8521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.1054032 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0182,-.6972,.0822;-.0434,.7036,-.0848;1.1554,1.4429,-.0848;-1.1816,-1.4345,.082;1.2718,-1.3177,.244;-1.299,1.3193,-.2461;2.3572,.8304,.0723;-2.379,-.8109,-.0761;2.3902,-.5578,.2358;-2.4407,.5823,-.2423;3.5767,-1.1309,.3872;1.1079,2.514,-.2125;-1.1349,-2.5057,.2096;1.3456,-2.3861,.3733;-1.3392,2.3911,-.3734;3.2838,1.3814,.0747;-3.291,-1.3879,-.0744;-3.3981,1.0638,-.3667; 0.000000 1.412061 0.000000 2.429239 1.408403 0.000000 1.408222 2.427891 3.710610 0.000000 1.408029 2.433778 2.782579 2.461459 0.000000 2.430888 1.407735 2.462752 2.775754 3.715213 0.000000 2.793623 2.409017 1.358029 4.201483 2.412849 3.702425 0.000000 2.405151 2.783712 4.191871 1.359292 3.699662 2.394424 5.014718 0.000000 2.381042 2.759756 2.372897 3.681019 1.352189 4.167262 1.398185 4.786116 0.000000 2.790868 2.405591 3.701000 2.399596 4.198709 1.358962 4.814605 1.404463 4.986634 0.000000 3.597788 4.085728 3.565150 4.777747 2.316957 5.493374 2.330883 5.982306 1.326328 6.288177 0.000000 3.403867 2.149274 1.079745 4.573735 3.862322 2.687260 2.115810 4.819983 3.358837 4.040412 4.443027 0.000000 2.148652 3.402626 4.574277 1.079835 2.684162 3.855589 4.831480 2.121744 4.027605 3.383099 4.911357 5.514194 0.000000 2.167679 3.418334 3.861004 2.716036 1.078702 4.594262 3.385198 4.068855 2.110150 4.850394 2.560048 4.940737 2.488754 0.000000 3.404125 2.147156 2.684246 3.855852 4.577527 1.080108 4.037041 3.379769 4.793320 2.121903 6.095030 2.455397 4.935685 5.530576 0.000000 3.871022 3.399279 2.135317 5.279113 3.370777 4.594449 1.078102 6.074271 2.141268 5.788749 2.548515 2.469875 5.886698 4.247334 4.753173 0.000000 3.384129 3.862793 5.270997 2.115703 4.574378 3.365449 6.069901 1.079131 5.749881 2.152354 6.888003 5.881627 2.445184 4.763867 4.263762 7.135755 0.000000 3.869643 3.385789 4.577924 3.369846 5.277536 2.118057 5.776727 2.153524 6.041315 1.078848 7.350754 4.736100 4.265665 5.912013 2.449697 6.704033 2.471356 0.000000 C10H7F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.1054032 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2804,-.6192,0;-.5027,.7753,0;.6075,1.642,0;-1.3919,-1.4839,0;1.0405,-1.1067,0;-1.8251,1.2578,0;1.8759,1.1569,0;-2.6572,-.9874,0;2.0683,-.228,0;-2.8787,.3995,0;3.3169,-.6752,0;.4371,2.7082,0;-1.2224,-2.5504,0;1.2368,-2.1674,0;-1.9883,2.3255,0;2.7365,1.8063,0;-3.5001,-1.6612,0;-3.8885,.7794,0; 2.9058697 0.8241340 0.6420439 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= 471 471 471 471 471 MxSgAt= 18 MxSgA2= 18. 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 NBasis= 416 RedAO= T EigKep= 1.52D-06 NBF= 416 NBsUse= 414 1.00D-06 EigRej= 6.08D-07 NBFU= 414 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= 471 471 471 471 471 MxSgAt= 18 MxSgA2= 18. 1 -6.84072888e-01 2.71552247e-01 5.62634500e-08 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 9 1 1 1 1 1 1 1 0.003452952 -0.003400544 0.000641726 -0.002163876 0.007962668 -0.001079304 0.031646781 -0.020845450 0.004684598 -0.032849555 0.014124228 -0.003990345 0.037787433 0.012477045 0.001256088 -0.031833086 -0.018865321 -0.000088148 -0.015703134 0.014674850 -0.002827297 0.026973259 -0.014209858 0.003579922 -0.023263162 -0.021768569 0.000862016 0.024104728 0.017985509 -0.000362758 -0.025309010 0.014636705 -0.003510294 -0.000988639 -0.003862968 0.000377654 0.002272268 0.003390824 -0.000231017 -0.000337379 0.003412208 -0.000420238 0.002515485 -0.003025760 0.000531249 -0.001407576 -0.002849231 0.000230005 0.002546455 0.000905037 0.000077173 0.002556056 -0.000741373 0.000268970 0.037787433 0.013665915 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -484.468969166413 -484.468970002457 -0.000000836045 -484.468970019955 -0.000000017498 -484.468970026764 -0.000000006808 -484.468970027934 -0.000000001170 -484.468970028037 -0.000000000103 -484.468970028063 -0.000000000026 -484.468970028043 0.000000000020 -484.468970028055 -0.000000000012 -484.468970028 9 4.828260614570e+02 -2.227435346787e+03 7.121253093692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052608002 LenY= 8052385690 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 /prod/precompiled/gaussian/16c2/g16/l716.exe) alpha 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|11 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 H 1S|2S|3S|4PX|4PY|4PZ|13 H 1S|2S|3S|4PX|4PY|4PZ|14 H 1S|2S|3S|4PX|4PY|4PZ|15 H 1S|2S|3S|4PX|4PY|4PZ|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ 1.10377 0.88635 0.22981 0.23073 0.16015 0.72108 0.53003 0.52324 0.42637 0.46216 0.03250 0.04137 0.31030 -0.41515 -0.50728 0.61913 -0.02817 0.00155 0.00212 0.00164 0.00581 0.00556 0.00703 0.03616 0.02822 0.04991 0.05267 0.00167 0.00079 0.00071 0.00096 0.00076 0.00262 0.00179 1.10374 0.88636 0.23072 0.22862 0.16484 0.71720 0.52962 0.51836 0.43703 0.49789 0.06207 0.02814 0.32018 -0.32161 -0.30893 0.56018 -0.03106 0.00154 0.00187 0.00155 0.00579 0.00566 0.00755 0.03246 0.02720 0.05000 0.05183 0.00167 0.00080 0.00072 0.00089 0.00071 0.00265 0.00181 1.10377 0.88643 0.23697 0.22448 0.15961 0.73035 0.52232 0.52597 0.41638 0.57725 0.12958 0.20048 0.35329 -0.06578 0.09288 0.01649 0.03388 0.00151 0.00232 0.00068 0.00517 0.00509 0.00479 0.03325 0.00582 0.04815 0.02513 0.00141 0.00067 0.00081 0.00027 0.00088 0.00176 0.00148 1.10374 0.88645 0.23696 0.22266 0.16381 0.72742 0.52079 0.52185 0.42577 0.58820 0.12453 0.21371 0.36455 -0.07754 0.10756 0.03628 0.03455 0.00151 0.00205 0.00068 0.00512 0.00522 0.00524 0.03039 0.00568 0.04729 0.02596 0.00140 0.00068 0.00080 0.00026 0.00082 0.00180 0.00149 1.10368 0.88640 0.23256 0.22568 0.17371 0.71835 0.51288 0.52345 0.44636 0.65935 0.17261 0.22938 0.37526 -0.01256 -0.06350 0.04442 0.02602 0.00158 0.00189 0.00096 0.00422 0.00548 0.00398 0.02962 0.00682 0.03617 0.02509 0.00147 0.00069 0.00082 0.00030 0.00081 0.00154 0.00151 1.10376 0.88644 0.23455 0.22648 0.16120 0.72914 0.51782 0.52712 0.41988 0.59110 0.10704 0.22885 0.35966 0.00352 0.04412 0.04076 0.03429 0.00150 0.00204 0.00083 0.00532 0.00501 0.00520 0.03204 0.00583 0.04954 0.02352 0.00139 0.00067 0.00080 0.00029 0.00083 0.00168 0.00161 1.10369 0.88648 0.23558 0.22506 0.16847 0.72515 0.53315 0.51247 0.43881 0.57401 0.22591 0.16125 0.36651 -0.61309 0.00915 -0.02038 0.00981 0.00158 0.00141 0.00144 0.00557 0.00444 0.00362 0.01389 0.01995 0.02257 0.03726 0.00148 0.00079 0.00072 0.00093 0.00024 0.00140 0.00158 1.10374 0.88656 0.23379 0.22850 0.15930 0.73204 0.52928 0.52365 0.41864 0.53951 0.16849 0.16042 0.35282 -0.30570 0.06487 0.05647 0.01477 0.00151 0.00146 0.00147 0.00517 0.00529 0.00462 0.01484 0.02033 0.02183 0.04681 0.00141 0.00075 0.00073 0.00095 0.00023 0.00168 0.00149 1.10391 0.88636 0.18037 0.24327 0.17545 0.73363 0.41594 0.53650 0.45520 0.44879 -0.17738 -0.01683 0.31028 0.34486 0.01186 0.20654 0.01767 0.00286 0.00486 0.00258 0.01056 0.00990 0.00600 0.04420 0.03322 0.07266 0.06824 0.00288 0.00220 0.00107 0.00251 0.00220 0.00661 0.00470 1.10373 0.88658 0.22927 0.23170 0.16212 0.72997 0.53022 0.52003 0.42488 0.54256 0.20180 0.13088 0.35915 -0.26377 0.03143 0.08552 0.01585 0.00152 0.00103 0.00181 0.00525 0.00523 0.00464 0.00828 0.02564 0.03835 0.02981 0.00142 0.00081 0.00068 0.00048 0.00067 0.00167 0.00149 1.07751 0.91780 0.32988 0.41411 0.41518 1.07450 0.70465 0.83764 0.84170 0.92640 0.46048 0.60854 0.61558 -0.01541 -0.03016 0.00980 0.00561 0.00014 0.00015 0.00002 0.00031 0.00025 0.00156 0.00363 0.00046 0.00420 0.00397 0.00007 0.00013 0.00003 0.00007 0.00004 0.00018 0.00023 0.52395 0.30408 0.05218 0.00393 0.01387 0.00541 0.52453 0.30799 0.05854 0.00389 0.01376 0.00559 0.51857 0.30207 0.03913 0.00400 0.01373 0.00576 0.52461 0.30853 0.05318 0.00401 0.01368 0.00550 0.51976 0.28856 0.02250 0.01030 0.00742 0.00572 0.52565 0.29857 0.03388 0.00985 0.00783 0.00553 0.52555 0.29939 0.03703 0.01249 0.00513 0.00567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C F H H H H H H H 0.473645 0.181934 -0.283530 -0.337682 -0.376976 -0.353834 0.339094 0.002286 -0.153706 -0.050669 -0.209236 0.096582 0.085695 0.116742 0.090493 0.145732 0.118697 0.114735 -0.00000 -5.96594233e-01 2.47657712e-01 -8.69291220e-09 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5164 0.6295 -0.0000 1.6419 -61.8591 -53.9806 -67.4965 2.6122 -0.0000 -0.0000 -0.7470 7.1315 -6.3844 2.6122 -0.0000 -0.0000 -14.4405 -3.1566 -0.0000 6.2306 7.9306 -0.0000 13.3846 -2.5218 -0.0000 0.0000 -1479.3149 -489.2154 -76.2826 25.9468 -0.0000 -12.8748 -0.0000 0.0000 -0.0000 -315.5107 -284.8471 -116.4415 0.0000 0.0000 -8.4402 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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) 0 1-A -484.46897 4.202E-9 3.713E-5 -0.0626981,4.7007793,-4.6380812,2.5703055,0.0368621,-0.9126884 C01 [X(C10H7F1)] -0.5630306 0.3073815 -0.0759747 -0.000048269 0.000101179 -0.000015201 -0.000031902 -0.000112603 0.000010790 0.000033684 0.000068292 -0.000005517 0.000052878 -0.000054845 0.000010151 0.000075000 -0.000060352 0.000012375 0.000050069 0.000070709 -0.000004627 -0.000068854 -0.000031388 -0.000001284 0.000002718 0.000045276 -0.000005061 -0.000054756 0.000050400 -0.000009769 0.000017361 -0.000051134 0.000007178 0.000012008 -0.000009298 0.000001938 0.000019783 -0.000016242 0.000003301 -0.000022600 0.000009715 -0.000002745 -0.000020300 0.000004469 -0.000001972 -0.000020089 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