Gaussian 16 GINC-GATCHAN70 OCHARAPALE Cl3F_isomer_6 opt ES64L-G16RevA.03 10-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 42 42 378 (5D, 7F) CBSB1 33 33 C1[X(C6H3ClF3)] C1[X(C6H3ClF3)] 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 164.51240959999998 -1 1 AuxInfo=1/0/N:2;3;4;5;6;8;13;1;7;9;10;11;12/rA:13nF0C0C0C0C0C0F0C0F0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:.6979,2.3142,0;.0174,1.1868,0;-1.3562,1.1999,0;-2.0372,0,0;-1.3562,-1.1999,0;.0174,-1.1868,0;.6979,-2.3142,0;.7176,0,0;2.0305,0,0;-1.8697,2.1473,0;-3.115,0,0;-1.8697,-2.1473,0;-.6662,0,2; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1406087.1.llarga8d.q/Gau-57419.inp" -scrdir="/sgetmp/1406087.1.llarga8d.q/" nproc=16 mem = 60GB chk=Cl3F_isomer_6.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 Cl3F_isomer_6 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 19 12 12 12 12 12 19 12 19 1 1 1 35 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 12.0000000 18.9984033 1.0078250 1.0078250 1.0078250 34.9688527 1 0 0 0 0 0 1 0 1 1 1 1 3 -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 /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 2 3 8 13 4 10 13 5 11 13 6 12 13 7 8 13 9 1.3168 1.3736 1.378 2.424 1.3797 1.0776 2.4323 1.3797 1.0778 2.4248 1.3736 1.0776 2.4323 1.3168 1.378 2.424 1.3129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 8 2 2 4 10 3 3 5 11 4 4 6 12 5 5 7 7 8 2 2 6 2 2 2 3 3 4 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 8 8 8 13 13 13 13 13 13 3 8 13 8 13 4 10 10 13 5 11 11 13 6 12 12 13 7 8 8 13 13 6 9 9 4 5 6 5 6 6 120.5728 118.3438 124.3958 121.0834 73.8346 119.0311 119.0032 121.9657 124.6737 120.8476 119.5762 119.5762 124.4302 119.0313 121.9656 119.0031 124.6736 120.5729 121.0832 118.3439 124.3959 73.8345 118.9233 120.5384 120.5383 58.5948 69.0903 58.6311 59.1199 69.0904 58.5949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1 1 8 8 1 1 3 3 13 13 1 1 1 8 8 8 2 2 10 10 10 10 3 3 11 11 11 11 4 4 12 12 12 12 5 5 7 7 13 13 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 8 8 8 8 8 8 13 13 13 13 13 13 4 4 4 4 13 13 5 5 5 5 13 13 6 6 6 6 13 13 8 8 8 8 8 8 13 13 13 13 13 13 4 10 4 10 6 9 6 9 6 9 4 5 6 4 5 6 5 11 5 11 5 6 6 12 6 12 2 6 7 8 7 8 2 3 2 9 2 9 2 9 2 3 4 2 3 4 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 59.2087 -120.7913 146.3942 -178.5487 -143.655 -99.9903 -64.9333 -30.0396 0.0 180.0 180.0 0.0 146.788 -178.2219 0.0 180.0 180.0 0.0 -144.9944 144.9942 180.0 0.0 0.0 180.0 178.222 -146.7879 0.0 180.0 180.0 0.0 -59.2087 120.7913 143.6552 178.5488 -146.3942 30.0396 64.9333 99.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 432 A 378 A 577 432 652.3324149134 13 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= 378 RedAO= T EigKep= 1.58D-06 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Berny optimization. local minimum Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00230 0.00248 0.01218 0.01288 0.01525 0.01803 0.02011 0.02267 0.02371 0.02553 0.02943 0.09742 0.11022 0.16000 0.17925 0.21884 0.22843 0.23787 0.25000 0.25000 0.34672 0.36143 0.36289 0.36290 0.36892 0.37968 0.44574 0.47354 0.57322 0.62023 0.62725 0.67018 -1.84701329e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.50804 2.59353 2.60218 10.53373 2.61150 2.03766 8.02465 2.61150 2.06193 6.39206 2.59353 2.03766 8.02465 2.50804 2.60218 10.53373 2.50189 2.11013 2.05885 2.33274 2.11420 1.89159 2.08677 2.08699 2.10942 1.34861 2.09274 2.09522 2.09522 0.00000 2.08677 2.10942 2.08699 1.34861 2.11013 2.11420 2.05885 2.33274 1.89160 2.07169 2.10575 2.10575 0.21415 0.49972 0.42831 0.57113 0.49972 0.21415 -3.14159 -0.00011 0.00003 3.14151 3.14159 0.00006 -0.00003 -3.14155 -0.00002 -3.14154 3.14158 3.14158 3.14159 -0.00000 0.00000 0.00001 -0.00002 3.14158 -3.14150 0.00010 -3.14151 -3.14150 0.00002 3.14150 -3.14158 -0.00010 -1.56986 1.57176 3.14159 -0.00003 0.00011 -3.14151 3.14150 3.14151 0.00003 3.14155 -3.14159 -0.00006 0.00002 3.14154 -3.14159 -3.14158 -3.14158 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00001 -0.00010 -0.00001 -0.00000 -0.00004 -0.00001 -0.00000 0.00002 -0.00006 -0.00000 -0.00003 -0.00002 0.00001 -0.00010 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00010 -0.00000 0.00008 0.00002 -0.00007 0.00004 -0.00005 0.00003 -0.00006 0.00004 0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00012 -0.00006 -0.00008 -0.00009 0.00004 0.00012 -0.00001 0.00006 0.00029 0.00019 -0.00002 0.00000 -0.00010 -0.00008 0.00009 0.00008 -0.00004 0.00005 -0.00002 0.00007 -0.00003 0.00006 0.00000 -0.00000 -0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00007 -0.00007 0.00007 0.00001 0.00000 -0.00002 0.00008 -0.00006 -0.00007 0.00004 -0.00002 -0.00002 -0.00007 -0.00002 -0.00006 0.00008 -0.00007 0.00007 0.00001 -0.00007 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00008 -0.00006 0.00004 -0.00009 0.00002 0.00000 -0.00008 -0.00004 0.00006 0.00009 0.00002 0.00004 0.00003 0.00005 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00005 0.00001 -0.00010 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 0.00000 -0.00005 -0.00000 -0.00005 -0.00002 0.00001 -0.00010 -0.00006 0.00008 -0.00008 0.00009 0.00000 -0.00001 -0.00003 0.00010 -0.00007 -0.00009 0.00005 -0.00003 -0.00003 -0.00000 -0.00003 -0.00007 0.00010 -0.00009 0.00008 0.00000 -0.00008 0.00009 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00004 0.00007 0.00001 -0.00005 0.00004 -0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00002 -0.00007 -0.00010 -0.00007 -0.00008 -0.00004 0.00007 -0.00002 0.00010 0.00030 0.00029 0.00001 0.00004 -0.00010 -0.00007 0.00008 0.00007 -0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 2.50802 2.59348 2.60219 10.53363 2.61149 2.03766 8.02460 2.61149 2.06193 6.39206 2.59348 2.03766 8.02460 2.50802 2.60219 10.53363 2.50183 2.11022 2.05877 2.33283 2.11420 1.89159 2.08674 2.08710 2.10935 1.34852 2.09280 2.09519 2.09519 0.00000 2.08674 2.10935 2.08710 1.34852 2.11022 2.11420 2.05877 2.33283 1.89159 2.07170 2.10574 2.10574 0.21416 0.49973 0.42831 0.57114 0.49973 0.21416 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14158 0.00000 -3.14158 3.14158 3.14159 3.14159 -0.00001 0.00000 -0.00000 0.00002 -3.14159 -3.14158 0.00000 -3.14158 -3.14159 -0.00002 3.14158 3.14159 -0.00000 -1.56955 1.57205 -3.14158 0.00001 0.00001 -3.14158 3.14159 3.14158 -0.00001 3.14158 3.14159 -0.00001 -0.00000 3.14158 -3.14159 -3.14159 -3.14158 0.00000 -0.00000 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.000187 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.150742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 2 3 8 13 4 10 13 5 11 13 6 12 13 7 8 13 9 1.3272 1.3724 1.377 5.5742 1.3819 1.0783 4.2465 1.3819 1.0911 3.3825 1.3724 1.0783 4.2465 1.3272 1.377 5.5742 1.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 8 2 2 4 10 3 3 5 11 4 4 6 12 5 5 7 7 8 2 2 6 2 2 2 3 3 4 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 8 8 8 13 13 13 13 13 13 3 8 13 8 13 4 10 10 13 5 11 11 13 6 12 12 13 7 8 8 13 13 6 9 9 4 5 6 5 6 6 120.9018 117.9636 133.656 121.1346 108.3804 119.5632 119.5759 120.8608 77.2699 119.9054 120.0473 120.0472 0.0001 119.5632 120.8608 119.576 77.2698 120.9018 121.1346 117.9636 133.6559 108.3805 118.699 120.6505 120.6505 12.2701 28.6318 24.5402 32.7234 28.6318 12.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1 1 8 8 1 1 3 3 13 13 1 1 1 8 8 8 2 2 10 10 10 10 3 3 11 11 11 11 4 4 12 12 12 12 5 5 7 7 13 13 7 7 7 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 8 8 8 8 8 8 13 13 13 13 13 13 4 4 4 4 13 13 5 5 5 5 13 13 6 6 6 6 13 13 8 8 8 8 8 8 13 13 13 13 13 4 10 4 10 6 9 6 9 6 9 4 5 6 4 5 6 5 11 5 11 5 6 6 12 6 12 2 6 7 8 7 8 2 3 2 9 2 9 2 9 2 3 4 2 3 180.0002 -0.0062 0.0016 179.9952 -180.0004 0.0036 -0.0018 -179.9978 -0.0009 -179.997 179.9991 179.9994 179.9998 -0.0002 0.0 0.0005 -0.0014 -180.0008 -179.995 0.0056 -179.9954 -179.9949 0.0014 179.995 180.0008 -0.0056 -89.9462 90.0552 -180.0002 -0.0016 0.0062 -179.9952 179.9949 179.9954 0.0018 179.9978 180.0004 -0.0036 0.0009 179.997 -179.9998 -179.9994 -179.9991 -0.0005 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0131352840 0 0 0 0 0 0 0 0 0 0 0 0 0 164.51240959999998 AuxInfo=1/0/N:2;3;4;5;6;8;13;1;7;9;10;11;12/rA:13nF0C0C0C0C0C0F0C0F0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:.6979,2.3142,0;.0174,1.1868,0;-1.3562,1.1999,0;-2.0372,0,0;-1.3562,-1.1999,0;.0174,-1.1869,0;.6979,-2.3142,0;.7176,0,0;2.0305,0,0;-1.8697,2.1473,0;-3.115,0,0;-1.8697,-2.1473,0;-.6662,0,2; 0.000000 1.316843 0.000000 2.336896 1.373644 0.000000 3.582791 2.372732 1.379687 0.000000 4.070439 2.753790 2.399830 1.379689 0.000000 3.566587 2.373700 2.753795 2.372736 1.373644 0.000000 4.628414 3.566586 4.070442 3.582793 2.336895 1.316841 0.000000 2.314290 1.377992 2.395889 2.754747 2.395886 1.377992 2.314290 0.000000 2.670425 2.336889 3.592936 4.067635 3.592933 2.336888 2.670425 1.312888 0.000000 2.573031 2.117416 1.077576 2.153805 3.386355 3.831120 5.147575 3.362241 4.452175 0.000000 4.460270 3.349696 2.129130 1.077820 2.129131 3.349699 4.460271 3.832567 5.145455 2.482267 0.000000 5.147572 3.831114 3.386354 2.153806 1.077576 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7D-2 8F 0 8F+1 8F-1 8F+2 8F-2 8F+3 8F-3 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 H 1S 2S 3S 4PX 4PY 4PZ 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 14D 0 14D+1 14D-1 14D+2 14D-2 15D 0 15D+1 15D-1 15D+2 15D-2 16F 0 16F+1 16F-1 16F+2 16F-2 16F+3 16F-3 17F 0 17F+1 17F-1 17F+2 17F-2 17F+3 17F-3 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 1 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|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 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|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 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|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 H 1S|2S|3S|4PX|4PY|4PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14D 0|14D+1|14D-1|14D+2|14D-2|15D 0|15D+1|15D-1|15D+2|15D-2|16F 0|16F+1|16F-1|16F+2|16F-2|16F+3|16F-3|17F 0|17F+1|17F-1|17F+2|17F-2|17F+3|17F-3 1.07750 0.91780 0.34643 0.39931 0.41509 1.07195 0.73009 0.81418 0.84050 0.93021 0.49064 0.58418 0.61443 0.01108 -0.00208 0.01112 0.00442 0.00014 0.00015 0.00005 0.00021 0.00035 0.00171 0.00310 0.00107 0.00358 0.00431 0.00007 0.00012 0.00005 0.00004 0.00009 0.00016 0.00025 1.10388 0.88618 0.18514 0.23202 0.18884 0.72866 0.42429 0.51577 0.46845 0.43498 -0.15621 0.01688 0.27008 0.59070 0.06665 0.06762 0.04309 0.00360 0.00477 0.00334 0.00866 0.01086 0.01830 0.04579 0.03552 0.06026 0.06793 0.00274 0.00238 0.00210 0.00159 0.00373 0.00695 0.00381 1.10369 0.88634 0.22679 0.22276 0.18205 0.72050 0.52431 0.50214 0.45038 0.58401 0.20052 0.13349 0.34487 -0.71428 0.00722 -0.04706 0.04886 0.00210 0.00130 0.00218 0.00549 0.00390 0.01568 0.01560 0.01954 0.02823 0.02967 0.00158 0.00125 0.00119 0.00089 0.00054 0.00130 0.00149 1.10378 0.88637 0.23330 0.21838 0.16890 0.73060 0.51734 0.52015 0.42160 0.53542 0.11306 0.18363 0.33302 0.09984 0.08128 0.10393 0.07689 0.00205 0.00261 0.00110 0.00506 0.00489 0.01639 0.02850 0.00979 0.04454 0.01905 0.00208 0.00077 0.00098 0.00067 0.00098 0.00159 0.00131 1.10369 0.88634 0.22679 0.22276 0.18205 0.72050 0.52431 0.50214 0.45038 0.58401 0.20052 0.13349 0.34487 -0.71428 0.00722 -0.04706 0.04886 0.00210 0.00130 0.00218 0.00549 0.00390 0.01568 0.01560 0.01954 0.02823 0.02968 0.00158 0.00125 0.00119 0.00089 0.00054 0.00130 0.00149 1.10388 0.88618 0.18514 0.23202 0.18884 0.72866 0.42429 0.51577 0.46845 0.43498 -0.15621 0.01689 0.27008 0.59070 0.06664 0.06762 0.04309 0.00360 0.00477 0.00334 0.00866 0.01086 0.01830 0.04579 0.03552 0.06026 0.06793 0.00274 0.00238 0.00210 0.00159 0.00373 0.00695 0.00381 1.07750 0.91780 0.34642 0.39931 0.41509 1.07195 0.73009 0.81418 0.84050 0.93021 0.49064 0.58418 0.61443 0.01108 -0.00208 0.01112 0.00442 0.00014 0.00015 0.00005 0.00021 0.00035 0.00171 0.00310 0.00107 0.00358 0.00431 0.00007 0.00012 0.00005 0.00004 0.00009 0.00016 0.00025 1.10378 0.88620 0.24812 0.17238 0.19588 0.71775 0.54295 0.40274 0.48489 0.44722 0.08002 -0.16175 0.27285 -0.51377 0.09231 -0.02746 0.03648 0.00375 0.00251 0.00553 0.00973 0.00899 0.01719 0.03005 0.04552 0.05201 0.06539 0.00265 0.00092 0.00368 0.00395 0.00161 0.00630 0.00380 1.07750 0.91779 0.42547 0.32388 0.41131 1.07203 0.85562 0.69352 0.83428 0.93205 0.62854 0.44960 0.60291 0.04989 0.01391 0.00175 0.00656 0.00013 0.00001 0.00025 0.00039 0.00015 0.00201 0.00023 0.00429 0.00441 0.00307 0.00008 0.00001 0.00015 0.00015 0.00003 0.00015 0.00023 0.52247 0.32997 0.01470 0.01109 0.00580 0.00658 0.52787 0.33592 0.03396 0.00387 0.01262 0.00672 0.52247 0.32997 0.01470 0.01109 0.00580 0.00658 0.77754 1.18753 0.90063 1.08191 0.94790 1.07962 -0.00904 0.02863 0.02586 0.11607 1.54068 1.54062 1.53983 0.42908 0.42918 0.43043 0.35389 0.35403 0.36105 1.01356 1.01588 1.02273 0.61323 0.60805 0.55886 0.00011 0.00026 0.00023 0.00002 0.00002 0.00213 0.00530 0.00469 0.00051 0.00043 0.00650 0.01357 0.01288 0.00142 0.00215 0.00002 0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 0.00225 0.00472 0.00307 0.00112 0.00139 0.00016 0.00037 0.0000 0.9285 -5.2137 5.2957 -70.3671 -71.3738 -83.2916 0.0000 0.0000 6.8273 4.6437 3.6371 -8.2807 0.0000 0.0000 6.8273 0.0001 24.0206 -14.3137 0.0001 -0.9665 -0.0392 0.0001 29.6418 -10.7414 -0.0001 -651.9778 -611.9566 -440.6142 0.0002 0.0001 -0.0001 20.0146 0.0000 13.5401 -203.4992 -173.1542 -183.0137 6.3166 0.0000 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 164.51240959999998 AuxInfo=1/0/N:2;3;4;5;6;8;13;1;7;9;10;11;12/rA:13nF0C0C0C0C0C0F0C0F0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:.7933,2.3176,-.7846;.2171,1.1846,-.4027;-.9267,1.1962,.3556;-1.5035,0,.7379;-.9268,-1.1962,.3556;.2171,-1.1846,-.4027;.7933,-2.3176,-.7846;.8023,0,-.7906;1.9058,0,-1.522;-1.3637,2.1385,.6453;-2.413,0,1.3408;-1.3637,-2.1385,.6453;-4.3228,0,2.6068; 0.000000 1.327199 0.000000 2.348609 1.372435 0.000000 3.600625 2.380102 1.381945 0.000000 4.075004 2.748081 2.392458 1.381945 0.000000 3.569827 2.369268 2.748082 2.380102 1.372435 0.000000 4.635273 3.569827 4.075004 3.600625 2.348608 1.327199 0.000000 2.317662 1.377013 2.394587 2.766348 2.394587 1.377012 2.317662 0.000000 2.674504 2.346873 3.602724 4.090292 3.602724 2.346873 2.674504 1.323944 0.000000 2.594060 2.123004 1.078285 2.145043 3.375669 3.826278 5.153059 3.365433 4.467654 0.000000 4.490922 3.370516 2.147177 1.091128 2.147176 3.370516 4.490921 3.857476 5.181420 2.481473 0.000000 5.153059 3.826278 3.375669 2.145043 1.078285 2.123004 2.594060 3.365433 4.467654 4.276958 2.481471 0.000000 6.561059 5.574211 4.246462 3.382530 4.246461 5.574210 6.561057 6.148878 7.472822 4.144531 2.291402 4.144528 0.000000 C6H3ClF3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 164.51240959999998 AuxInfo=1/0/N:2;3;4;5;6;8;13;1;7;9;10;11;12/rA:13nF0C0C0C0C0C0F0C0F0H0H0H0Cl0/rB:;;;;;;;;;;;;/rC:-1.8179,-2.3176,0;-1.1267,-1.1846,0;.2457,-1.1962,0;.9377,0,0;.2457,1.1962,0;-1.1267,1.1846,0;-1.8179,2.3176,0;-1.8287,0,0;-3.1526,0,0;.77,-2.1385,.0001;2.0288,0,0;.77,2.1385,.0001;4.3202,0,0; 1.7963348 0.4791374 0.3782473 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= 432 432 432 432 432 MxSgAt= 13 MxSgA2= 13. 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= 378 RedAO= T EigKep= 1.40D-06 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 431 431 431 431 431 MxSgAt= 13 MxSgA2= 13. 1 5.39781129e-06 3.65298527e-01 -2.05123205e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 9 6 6 6 6 6 9 6 9 1 1 1 17 0.004727666 0.007912743 0.003194511 -0.000565880 -0.002547627 -0.039102664 -0.004297164 0.008499202 -0.041272341 -0.008401962 -0.000001010 -0.036715208 -0.004297899 -0.008498977 -0.041272215 -0.000567531 0.002549677 -0.039102810 0.004728447 -0.007914038 0.003194518 -0.002733912 -0.000000116 -0.044123154 0.009645244 0.000000172 0.004225210 -0.000130118 0.000192086 0.001815282 -0.000683289 -0.000000043 0.001270059 -0.000130258 -0.000192052 0.001815299 0.002706657 -0.000000016 0.226073513 0.226073513 0.039697381 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -989.429583924636 -989.429610455684 -0.000026531048 -989.429611385125 -0.000000929441 -989.429611427123 -0.000000041999 -989.429611434016 -0.000000006893 -989.429611434405 -0.000000000388 -989.429611434510 -0.000000000105 -989.429611434526 -0.000000000016 -989.429611435 8 9.872298642995e+02 -3.456680712617e+03 9.299202126819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052679848 LenY= 8052492783 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 /aplic/Gaussian/g16_a03/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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