Gaussian 09 GINC-KIMIK2027 CBGUSER 000021753 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 185.52149999999995 0 1 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3241.inp" -scrdir="/scratch/" chk=000021753.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 7 9 11 6 6 9 8 11 10 13 10 14 12 15 16 1.7755 1.3589 1.3588 1.2599 1.2666 1.2664 1.3962 1.3754 1.4232 1.4153 1.0808 1.3755 1.0809 1.5444 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 2 2 8 7 7 10 2 2 6 8 8 9 3 3 7 1 1 1 11 11 15 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 5 9 9 8 11 11 10 13 13 6 10 10 9 14 14 7 12 12 11 15 16 15 16 16 106.6201 120.1479 119.9198 119.9323 110.5705 117.9506 131.4788 106.1199 126.569 127.3111 115.505 110.5625 133.9325 106.127 127.2499 126.6232 123.8391 117.0786 119.0823 112.5113 107.8296 107.9039 109.2665 109.2424 110.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 4 4 5 5 2 2 11 11 2 2 8 8 7 7 13 13 2 2 6 6 3 3 3 7 7 7 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 11 6 10 2 10 2 10 10 13 10 13 3 12 3 12 9 14 9 14 8 14 8 14 1 15 16 1 15 16 0.0157 -179.9962 -179.9709 -0.0067 179.95 -0.0034 -0.0699 179.9766 -0.0184 179.995 179.9957 0.0091 179.9815 0.0134 -0.0335 179.9984 0.0136 179.9891 -179.9999 -0.0244 -0.0045 -179.9802 179.9507 -0.025 0.805 120.5386 -119.0058 -179.2247 -59.4911 60.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18408 LenC2= 3208 LenP2D= 11220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.73D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00814 0.01742 0.01782 0.02025 0.02097 0.02124 0.02171 0.02274 0.02327 0.06622 0.06835 0.10002 0.14486 0.15950 0.16001 0.16006 0.18974 0.21023 0.22929 0.23733 0.24969 0.25000 0.25066 0.25705 0.26021 0.27702 0.31209 0.34180 0.34420 0.35875 0.35911 0.38183 0.41799 0.42543 0.45142 0.45680 0.49251 0.51938 0.71996 0.77232 0.79995 RFO step: Lambda=-7.57884838D-07. 1 2 3 0.00118759 0.00000265 0.00000000 0.00000200 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.49887 2.67645 2.63102 2.37604 2.44883 2.43643 2.72869 2.64276 2.79894 2.70752 2.05507 2.63098 2.05359 2.89087 2.08356 2.08366 1.84037 2.19488 2.01863 2.06968 1.91327 2.06849 2.30143 1.87390 2.17845 2.23083 2.05674 1.94649 2.27996 1.85075 2.23949 2.19295 2.08646 2.18330 2.01342 1.95999 1.87904 1.87890 1.92718 1.92679 1.88959 -0.00010 3.14146 -3.14155 0.00005 3.14159 -0.00001 -0.00018 3.14140 0.00011 -3.14155 -3.14145 0.00007 3.14149 0.00129 -0.00013 -3.14034 -0.00008 3.14152 3.14159 0.00000 0.00002 -3.14158 -3.14156 0.00002 0.00243 2.09980 -2.09449 -3.14064 -1.04327 1.04562 0.00011 0.00026 -0.00018 0.00016 -0.00010 -0.00010 0.00015 -0.00002 -0.00023 0.00018 0.00000 0.00001 0.00001 0.00010 0.00001 -0.00001 0.00012 0.00000 -0.00001 0.00000 -0.00016 -0.00006 0.00022 0.00005 0.00000 -0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00006 -0.00009 0.00003 -0.00010 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00005 0.00030 0.00026 -0.00009 -0.00007 -0.00007 -0.00015 0.00000 -0.00019 0.00014 0.00002 -0.00001 -0.00012 -0.00002 -0.00017 -0.00005 -0.00006 -0.00010 -0.00001 0.00004 -0.00001 -0.00002 -0.00009 0.00011 0.00004 -0.00011 0.00007 -0.00007 0.00010 -0.00002 -0.00002 0.00008 -0.00005 -0.00002 0.00004 -0.00003 0.00005 -0.00026 -0.00023 0.00013 0.00017 0.00013 0.00000 0.00001 0.00000 -0.00001 -0.00025 -0.00024 0.00024 0.00025 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00034 0.00001 -0.00014 -0.00035 0.00000 0.00041 0.00050 -0.00045 0.00024 -0.00018 -0.00018 0.00030 -0.00003 -0.00067 0.00044 0.00001 0.00001 0.00002 0.00039 0.00003 -0.00004 0.00043 -0.00006 0.00000 0.00006 -0.00053 -0.00037 0.00091 0.00027 0.00008 -0.00036 0.00004 -0.00001 -0.00004 -0.00016 -0.00015 0.00031 0.00033 -0.00048 0.00016 -0.00059 -0.00014 -0.00011 0.00019 0.00016 0.00051 0.00026 0.00021 -0.00012 -0.00011 0.00026 0.00025 -0.00020 -0.00021 -0.00032 -0.00010 -0.00025 -0.00004 0.00254 -0.00261 0.00248 -0.00268 0.00024 0.00017 0.00001 -0.00006 -0.00008 -0.00001 -0.00007 0.00000 -0.00294 -0.00338 -0.00252 0.00254 0.00211 0.00297 0.00071 0.00076 -0.00054 0.00016 -0.00025 -0.00033 0.00030 -0.00022 -0.00053 0.00047 0.00000 -0.00011 0.00000 0.00022 -0.00002 -0.00010 0.00033 -0.00007 0.00003 0.00004 -0.00055 -0.00046 0.00102 0.00032 -0.00003 -0.00029 -0.00003 0.00009 -0.00006 -0.00018 -0.00007 0.00026 0.00031 -0.00044 0.00013 -0.00054 -0.00040 -0.00034 0.00032 0.00033 0.00064 0.00027 0.00022 -0.00012 -0.00012 0.00001 0.00001 0.00004 0.00003 -0.00031 -0.00010 -0.00026 -0.00004 0.00254 -0.00262 0.00248 -0.00268 0.00023 0.00017 0.00001 -0.00006 -0.00007 0.00000 -0.00006 0.00000 -0.00308 -0.00372 -0.00251 0.00240 0.00176 0.00297 3.49958 2.67721 2.63048 2.37621 2.44858 2.43610 2.72899 2.64254 2.79841 2.70799 2.05507 2.63086 2.05359 2.89109 2.08353 2.08357 1.84070 2.19480 2.01866 2.06972 1.91271 2.06803 2.30245 1.87422 2.17842 2.23055 2.05671 1.94658 2.27989 1.85056 2.23941 2.19321 2.08677 2.18286 2.01355 1.95945 1.87865 1.87856 1.92749 1.92712 1.89022 0.00017 -3.14150 3.14151 -0.00007 -3.14158 0.00000 -0.00014 3.14144 -0.00020 3.14154 3.14148 0.00003 -3.13915 -0.00133 0.00235 3.14017 0.00015 -3.14150 3.14159 -0.00006 -0.00005 -3.14158 3.14156 0.00002 -0.00065 2.09608 -2.09700 -3.13824 -1.04151 1.04859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000076 0.004872 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.742497e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 7 9 11 6 6 9 8 11 10 13 10 14 12 15 16 1.8515 1.4163 1.3923 1.2573 1.2959 1.2893 1.444 1.3985 1.4811 1.4328 1.0875 1.3923 1.0867 1.5298 1.1026 1.1026 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 4 4 5 2 2 8 7 7 10 2 2 6 8 8 9 3 3 7 1 1 1 11 11 15 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 5 9 9 8 11 11 10 13 13 6 10 10 9 14 14 7 12 12 11 15 16 15 16 16 105.4456 125.7573 115.659 118.5837 109.6221 118.5157 131.8622 107.3668 124.8158 127.8174 117.8427 111.5255 130.6318 106.04 128.3133 125.6467 119.5452 125.0942 115.3606 112.2993 107.6612 107.6532 110.419 110.397 108.2653 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 7 7 4 4 5 5 2 2 11 11 2 2 8 8 7 7 13 13 2 2 6 6 3 3 3 7 7 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 8 11 6 10 2 10 2 10 10 13 10 13 3 12 3 12 9 14 9 14 8 14 8 14 1 15 16 1 15 -0.0058 -180.0074 180.0024 0.0029 -180.0002 -0.0008 -0.0103 179.9891 0.0066 180.0024 180.0084 0.0042 -180.0056 0.0739 -0.0075 180.072 -0.0046 -180.0043 179.9997 0.0 0.0011 -179.9992 180.0017 0.0013 0.1392 120.3096 -120.0057 -179.9453 -59.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.52149999999995 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.574786 0.000000 2.845329 3.560203 0.000000 8.036396 3.497077 6.853322 0.000000 6.577810 2.616379 6.147740 2.195283 0.000000 6.804165 2.330118 5.823096 1.266573 1.266437 0.000000 4.101091 1.358880 2.368463 4.485188 3.956609 3.475812 0.000000 5.314854 2.247596 3.035777 4.303157 4.468640 3.617555 1.375405 0.000000 5.910602 1.358782 4.547576 2.306014 2.306043 1.396204 2.179241 2.230834 0.000000 6.325589 2.247513 4.359271 2.984241 3.640804 2.550774 2.230628 1.415284 1.375535 0.000000 2.763500 2.384291 1.259878 5.805924 4.924006 4.700452 1.423165 2.551493 3.518458 3.637895 0.000000 1.775460 2.814713 2.396620 6.261550 4.853186 5.029228 2.558732 3.896286 4.163908 4.710529 1.544368 0.000000 5.643505 3.288577 2.998541 5.224012 5.544269 4.649676 2.197999 1.080801 3.282003 2.241767 2.968583 4.472308 0.000000 7.382715 3.288795 5.275816 2.964383 4.221207 2.992215 3.281652 2.241249 2.198695 1.080874 4.664700 5.787688 2.724648 0.000000 2.353024 2.774775 3.105537 6.020669 4.482150 4.782566 2.837746 4.164922 4.082466 4.789676 2.166817 1.093445 4.847598 5.854357 0.000000 2.354032 2.794381 3.096585 6.042826 4.506959 4.805267 2.847447 4.173034 4.101456 4.803439 2.166496 1.093430 4.851097 5.867938 1.792041 0.000000 1.9385316 0.3823146 0.3199924 -14.24574 -10.06114 -10.03423 -10.02733 -9.98370 -9.97591 -9.97505 -9.18605 -7.01232 -6.99745 -6.99736 -1.16914 -1.12883 -0.99563 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0.00009 0.00020 0.00024 0.00131 0.00019 0.00094 0.00084 0.00093 0.00383 0.00017 0.00050 0.00195 -0.00009 -0.00385 -0.00281 -0.02117 -0.00374 -0.00239 -0.00678 -0.01806 -0.00035 -0.01105 0.01825 0.01067 0.00777 -0.00190 0.01662 0.05383 -0.03182 0.01033 -0.07536 0.01558 0.02517 -0.03211 0.00487 0.07315 0.06255 -0.00032 -0.00186 -0.00486 0.03844 -0.06820 0.15685 -0.00357 0.03482 0.04458 0.11092 -0.11632 -0.06503 0.23837 0.03742 0.27324 -1.10300 0.48362 -0.35341 -0.20106 -0.86506 -0.29826 -0.16049 -1.44053 0.15335 0.64678 -0.40123 0.69024 -0.79467 0.83351 -0.08284 0.57162 0.28176 -0.00693 0.43201 -0.07339 -0.09496 0.04400 0.56496 -0.15618 0.66265 -0.20553 -0.09883 -0.14416 -0.17321 0.05672 -0.51575 -0.16646 0.24048 0.13839 -0.10958 -0.12077 -0.01284 0.21218 0.16323 -0.19447 0.05170 -0.18778 -0.11923 -0.29454 -0.16902 -0.65451 -0.42093 0.20106 -0.75518 -0.79038 1.02383 0.49151 0.52157 0.21135 0.74155 -2.27428 -0.89731 -0.71964 0.58832 -0.07561 -0.04650 0.10997 -0.16511 0.18798 0.12668 -0.18891 -0.04056 0.06857 -0.01867 -0.10740 -0.01720 0.03507 -0.13789 0.06573 -0.00168 -0.01233 0.00861 0.01144 -0.01442 -0.01238 -0.00221 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22404 0.97404 1.01149 1.08950 0.91287 1.78165 1.80296 1.80351 0.22885 0.22718 0.22740 0.65770 0.92769 0.93174 0.49628 0.95239 0.96588 1.13230 0.85929 0.95932 0.86376 1.01562 1.22986 1.21735 0.14735 0.32317 0.42783 1.13259 0.85907 0.98417 0.86747 1.17790 1.23716 0.93385 0.29594 0.34299 0.33537 1.13273 0.85883 0.98988 0.93042 0.93562 1.31839 1.04727 0.20455 0.41074 0.36104 1.13274 0.85881 0.99102 0.93156 1.37523 0.88670 1.03687 0.43406 0.17681 0.35823 1.15949 0.83058 0.89401 0.57853 0.99472 0.98395 1.00194 0.10022 0.09336 0.30470 1.17433 0.81382 0.78215 0.31186 0.88348 0.84185 0.86750 -0.15125 -0.04041 0.21234 1.17433 0.81411 0.75923 0.52239 0.90563 0.96718 0.76987 0.04336 0.13658 0.20653 1.17424 0.81405 0.78307 0.19965 0.74649 0.91023 0.92940 -0.04192 0.01449 0.18885 1.17433 0.81415 0.75880 0.51263 0.95108 0.91832 0.77254 0.09650 0.10681 0.21138 1.17452 0.81387 0.78930 0.30467 0.89693 0.90758 0.70074 0.06146 0.03889 0.15733 1.17425 0.81410 0.72483 0.82238 0.77575 0.91422 0.98709 0.06387 0.15576 0.27516 0.50615 0.18794 0.50576 0.19085 0.50659 0.19966 0.50651 0.19956 0.7932 -2.7917 -0.0155 2.9022 -103.9440 -73.1849 -72.0037 -10.6296 0.0519 -0.0381 -20.8998 9.8593 11.0405 -10.6296 0.0519 -0.0381 100.0665 -59.5641 -0.3048 33.6698 -21.9735 -0.2096 31.2389 -5.4536 -0.0236 0.1104 -3525.0052 -688.3445 -74.0322 82.6629 0.4505 106.6834 -0.3961 1.0795 -0.3497 -673.7711 -508.9054 -134.1181 -0.3047 0.4879 51.1174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.52149999999995 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.661554 0.000000 3.033397 3.630598 0.000000 8.223036 3.578672 6.910489 0.000000 6.795943 2.712879 6.332217 2.300910 0.000000 7.002197 2.429270 5.958134 1.295864 1.289301 0.000000 4.186821 1.416316 2.368824 4.549735 4.099502 3.598955 0.000000 5.440350 2.300438 3.034869 4.273530 4.557534 3.682283 1.398489 0.000000 6.027992 1.392276 4.602215 2.320514 2.351331 1.443963 2.234885 2.256880 0.000000 6.458591 2.302011 4.386109 2.913853 3.687328 2.577144 2.281387 1.432759 1.392253 0.000000 2.813868 2.490513 1.257347 5.951389 5.146226 4.895708 1.481137 2.629475 3.634402 3.745039 0.000000 1.851522 2.815889 2.476456 6.371548 5.014955 5.154088 2.544593 3.911247 4.193230 4.740804 1.529780 0.000000 5.765054 3.344262 2.959997 5.182363 5.638220 4.716783 2.207951 1.087496 3.316458 2.268514 3.015148 4.480196 0.000000 7.526131 3.343389 5.306949 2.816912 4.227153 2.973496 3.339891 2.272509 2.209705 1.086713 4.779000 5.824806 2.773280 0.000000 2.425384 2.753568 3.186612 6.130444 4.626575 4.891239 2.821921 4.172148 4.094833 4.807160 2.175501 1.102570 4.852196 5.877004 0.000000 2.425311 2.756255 3.184868 6.132979 4.630327 4.894180 2.822603 4.172119 4.096991 4.808082 2.175265 1.102628 4.851311 5.877774 1.787038 0.000000 1.8664820 0.3648915 0.3058161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18408 LenC2= 3191 LenP2D= 11119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.07D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1045.47662691391 -1045.45646023663 0.020166677276 -1043.54051830161 1.915941935024 -1045.52892964819 -1.988411346583 -1045.72442349283 -0.195493844636 -1045.45039639465 0.274027098176 -1045.77793495446 -0.327538559804 -1045.80939939281 -0.031464438352 -1045.82003443737 -0.010635044564 -1045.82051320526 -0.000478767889 -1045.82057428086 -0.000061075597 -1045.82058524547 -0.000010964606 -1045.82059871845 -0.000013472984 -1045.82061790036 -0.000019181908 -1045.82062158271 -0.000003682347 -1045.82068256571 -0.000060983006 -1045.82068146028 0.000001105434 -1045.82068268200 -0.000001221719 -1045.82068267951 0.000000002490 -1045.82068277385 -0.000000094342 -1045.82068277590 -0.000000002048 -1045.82068277605 -0.000000000152 -1045.82068277606 -0.000000000010 -1045.82068277607 -0.000000000016 -1045.82068278 24 1.042984137288e+03 -3.960343923672e+03 1.124102318531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12061400e-01 -1.09834288e+00 -6.08628041e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 -0.029965568 0.004475291 0.000222868 -0.000497578 0.035261256 -0.000090290 0.007888486 -0.018238200 0.000057817 0.029267546 -0.034624432 0.000149196 -0.022191544 0.034957204 -0.000110018 0.020265364 0.017554771 -0.000061965 -0.013559762 -0.012804173 -0.000008166 0.003255401 -0.019455573 -0.000002359 0.000148415 -0.007782751 0.000043138 0.014764404 -0.016997919 0.000092038 -0.051600043 0.019052716 -0.000157481 0.030460942 -0.006511178 0.000149413 -0.003096009 -0.002873932 0.000000376 0.004073158 -0.001606578 0.000004428 0.005461172 0.004829488 0.002385103 0.005325618 0.004764010 -0.002674097 0.051600043 0.016137230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1045.83706244368 -1045.83766009281 -0.000597649135 -1045.83762581320 0.000034279606 -1045.83766515383 -0.000039340624 -1045.83766513432 0.000000019506 -1045.83767108073 -0.000005946407 -1045.83774286627 -0.000071785541 -1045.83774297208 -0.000000105807 -1045.83774277042 0.000000201655 -1045.83774298402 -0.000000213592 -1045.83774302421 -0.000000040199 -1045.83774302759 -0.000000003379 -1045.83774302790 -0.000000000311 -1045.83774302793 -0.000000000024 -1045.83774302793 -0.000000000004 -1045.83774303 15 1.042153412927e+03 -3.927791477134e+03 1.108437973092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.46582 0.46132 -0.11018 0.55144 0.71168 -0.16923 0.84173 0.36253 0.64237 0.39064 0.24151 0.32912 0.05503 -0.12144 0.06411 -0.16462 0.59656 0.58095 -0.07062 0.03318 -0.17746 -0.23153 -0.00177 -0.30081 -0.39441 0.34880 0.12079 0.02859 -0.18198 -0.10056 0.15500 -0.23095 -0.00456 -0.07041 0.17407 -0.28333 -0.16017 -0.13281 -0.67303 -0.28375 -0.45797 -1.05090 -0.69590 0.85514 0.10127 0.35040 -0.59789 0.46145 -2.27256 1.03065 -0.54953 0.38941 -0.15337 -0.02016 0.07726 -0.17707 0.15855 -0.13760 -0.17148 -0.02097 -0.06738 -0.01054 -0.10575 -0.00589 0.04752 -0.11523 0.08961 -0.00905 -0.01537 0.00138 0.01266 -0.01639 -0.01273 -0.00071 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22402 0.97432 1.01154 1.09024 0.91973 1.78097 1.80260 1.80352 0.22928 0.22742 0.22760 0.64395 0.92035 0.92963 0.53088 0.96242 0.97773 1.13241 0.85921 0.96234 0.88958 0.99465 1.20193 1.21854 0.17774 0.33755 0.44034 1.13260 0.85906 0.98534 0.86684 1.21597 1.19133 0.94080 0.32151 0.31060 0.33485 1.13280 0.85878 0.99461 0.93548 0.97809 1.24885 1.04765 0.23907 0.38728 0.36969 1.13280 0.85876 0.99649 0.93418 1.36636 0.87246 1.03413 0.44010 0.17996 0.36244 1.15961 0.83054 0.89165 0.62925 0.97778 0.96503 0.98595 0.11616 0.08242 0.30879 1.17450 0.81385 0.78095 0.39189 0.85867 0.80859 0.85236 -0.13008 -0.03877 0.22758 1.17438 0.81414 0.75952 0.53414 0.89691 0.95787 0.76310 0.03632 0.13241 0.21379 1.17437 0.81406 0.78242 0.24949 0.73012 0.89039 0.91001 -0.05636 0.01920 0.19809 1.17437 0.81418 0.76020 0.51437 0.94378 0.90880 0.76736 0.09813 0.09700 0.21750 1.17458 0.81389 0.79175 0.30932 0.88001 0.90582 0.69415 0.06191 0.01372 0.15796 1.17434 0.81409 0.72440 0.83850 0.74860 0.90378 0.98273 0.08848 0.14017 0.26100 0.50360 0.19596 0.50252 0.19553 0.50134 0.20027 0.50130 0.20034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O O N C C C C C C H H H H -0.000041 -0.214290 -0.158888 -0.192302 -0.177679 0.052831 0.260472 -0.282578 0.288225 -0.295694 0.196890 -0.676092 0.300449 0.301952 0.298389 0.298355 0.00000 2.85375317e-01 -9.52197824e-01 4.77615947e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7254 -2.4202 0.0012 2.5266 -103.8066 -73.5268 -72.6265 -10.0282 0.0188 -0.0007 -20.4866 9.7932 10.6934 -10.0282 0.0188 -0.0007 105.7180 -59.1617 0.2791 35.5779 -21.1210 0.1462 31.8757 -5.7252 0.1733 0.0083 -3686.4101 -714.4271 -75.1376 100.5780 -0.8152 117.1229 0.6678 -0.7424 0.6787 -706.9981 -534.3777 -138.4310 0.3382 -0.1735 55.1806 0 -1045.837743 5.347E-9 1.515E-4 -15.2312909,7.2809841,7.9503068,-7.4556922,0.0139547,-0.0005493 C01 [X(C6H4Cl1N1O4)] 0.2853753 -0.9521978 0.0004776 @ -0.000117466 -0.000013183 0.000000676 0.000367774 0.000015517 0.000011645 -0.000156840 -0.000077130 0.000051938 -0.000087698 0.000042018 0.000008151 0.000013745 -0.000102872 0.000008907 0.000196705 0.000140074 -0.000024341 -0.000605169 -0.000265442 0.000030831 -0.000078780 0.000109206 0.000012153 -0.000297341 0.000055868 0.000002293 0.000236430 0.000011695 -0.000005521 0.000407991 0.000013555 -0.000140018 0.000172675 0.000119666 0.000026053 0.000024588 -0.000013056 0.000001012 -0.000013486 -0.000025869 -0.000001280 -0.000028917 0.000001602 0.000027898 -0.000034211 -0.000011649 -0.000010394 185.52149999999995 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000021753 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.52149999999995 0 1 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12577.inp" -scrdir="/scratch/" chk=000021753-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000662 0.000170 0.011094 0.004212 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.769080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.3623554185 136 316 136 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.52149999999995 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.661554 0.000000 3.033397 3.630598 0.000000 8.223036 3.578671 6.910489 0.000000 6.795943 2.712879 6.332217 2.300909 0.000000 7.002197 2.429270 5.958134 1.295863 1.289301 0.000000 4.186821 1.416316 2.368824 4.549735 4.099502 3.598955 0.000000 5.440350 2.300439 3.034869 4.273530 4.557534 3.682283 1.398489 0.000000 6.027992 1.392275 4.602216 2.320514 2.351331 1.443962 2.234886 2.256880 0.000000 6.458591 2.302010 4.386109 2.913853 3.687327 2.577144 2.281387 1.432759 1.392252 0.000000 2.813868 2.490514 1.257347 5.951390 5.146226 4.895709 1.481138 2.629476 3.634402 3.745040 0.000000 1.851522 2.815889 2.476456 6.371547 5.014954 5.154087 2.544593 3.911247 4.193229 4.740803 1.529780 0.000000 5.765054 3.344262 2.959997 5.182363 5.638219 4.716782 2.207951 1.087495 3.316458 2.268514 3.015149 4.480196 0.000000 7.526131 3.343388 5.306949 2.816912 4.227152 2.973496 3.339890 2.272508 2.209705 1.086712 4.779000 5.824805 2.773279 0.000000 2.425384 2.753569 3.186613 6.130444 4.626575 4.891240 2.821921 4.172148 4.094833 4.807161 2.175501 1.102569 4.852197 5.877004 0.000000 2.425311 2.756255 3.184868 6.132979 4.630327 4.894180 2.822604 4.172119 4.096991 4.808082 2.175265 1.102628 4.851311 5.877774 1.787038 0.000000 C6H4ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.52149999999995 AuxInfo=1/0/N:8,10,12,11,7,9,1,6,3,4,5,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:16ClOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;s4s5;s2;s7;s2s6;s8s9;s3s7;s1s11;s8;s10;s12;s12;/rC:;;;;;;;;;;;;;;;; 1.8664823 0.3648915 0.3058161 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18408 LenC2= 3191 LenP2D= 11119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.07D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1045.48417357692 -1045.45777777981 0.026395797103 -1043.36565831189 2.092119467921 -1045.42613186806 -2.060473556173 -1045.44592693273 -0.019795064666 -1045.79380385623 -0.347876923497 -1045.82159832870 -0.027794472475 -1045.83526605789 -0.013667729183 -1045.83753193066 -0.002265872773 -1045.83772073941 -0.000188808755 -1045.83773052873 -0.000009789318 -1045.83774251649 -0.000011987755 -1045.83774736489 -0.000004848408 -1045.83776062138 -0.000013256481 -1045.83776502133 -0.000004399958 -1045.83772831731 0.000036704020 -1045.83772644720 0.000001870108 -1045.83772849784 -0.000002050638 -1045.83772846204 0.000000035800 -1045.83772853704 -0.000000074997 -1045.83772854817 -0.000000011133 -1045.83772854904 -0.000000000868 -1045.83772854915 -0.000000000104 -1045.83772854915 -0.000000000004 -1045.83772855 24 1.042153533735e+03 -3.927791775007e+03 1.108438157305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689257. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.28D-15 1.96D-09 XBig12= 6.11D+02 1.90D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.28D-15 1.96D-09 XBig12= 6.51D+02 7.31D+00. 48 vectors produced by pass 2 Test12= 8.28D-15 1.96D-09 XBig12= 2.03D+00 3.55D-01. 48 vectors produced by pass 3 Test12= 8.28D-15 1.96D-09 XBig12= 2.46D-03 6.36D-03. 45 vectors produced by pass 4 Test12= 8.28D-15 1.96D-09 XBig12= 8.73D-07 1.26D-04. 14 vectors produced by pass 5 Test12= 8.28D-15 1.96D-09 XBig12= 9.65D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 8.28D-15 1.96D-09 XBig12= 3.22D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.574 -8.445 102.899 0.009 -0.004 39.831 369.635 -22.614 264.386 0.022 -0.006 58.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.200S 2017-04-26T03:20:09.000+02:00 -100.70894 -18.90328 -18.82882 -18.82715 -18.80330 -14.24604 -10.06024 -10.04492 -10.02869 -9.98683 -9.98396 -9.97829 -9.18748 -7.01409 -6.99901 -6.99900 -1.14241 -1.09478 -1.00039 -0.98367 -0.81142 -0.80049 -0.79234 -0.71952 -0.66543 -0.61021 -0.57424 -0.55303 -0.51813 -0.51019 -0.48522 -0.46876 -0.46704 -0.43959 -0.43644 -0.43481 -0.40831 -0.39380 -0.38148 -0.37003 -0.32006 -0.29234 -0.28441 -0.27947 -0.27221 -0.26903 -0.26643 -0.25264 -0.17554 -0.12780 -0.04982 -0.04560 -0.01258 0.01537 0.04799 0.06730 0.07503 0.09127 0.09417 0.11527 0.13536 0.15444 0.15587 0.18674 0.20990 0.21637 0.22293 0.23514 0.25119 0.25561 0.27017 0.27100 0.28989 0.30568 0.31197 0.32519 0.35598 0.36990 0.37571 0.39114 0.39148 0.41643 0.44827 0.48470 0.51178 0.52301 0.52668 0.53749 0.55807 0.59657 0.60778 0.61734 0.63063 0.67181 0.67717 0.69021 0.72386 0.73342 0.73493 0.74839 0.76791 0.81259 0.83245 0.84444 0.86203 0.88052 0.90480 0.92624 0.96939 1.02542 1.04488 1.09316 1.13262 1.20675 1.29586 1.32464 1.53757 1.61054 1.67651 1.71008 5.88147 5.89438 5.90364 8.68453 22.24789 22.36112 22.47709 22.53443 22.56990 22.66220 31.30293 41.42131 41.44431 41.48668 41.52112 217.56483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O O N C C C C C C H H H H -0.000051 -0.214298 -0.158923 -0.192321 -0.177705 0.052872 0.260450 -0.282601 0.288224 -0.295626 0.196951 -0.676112 0.300494 0.301892 0.298394 0.298360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O O N C C C C C C -0.000051 -0.214298 -0.158923 -0.192321 -0.177705 0.052872 0.260450 0.017893 0.288224 0.006266 0.196951 -0.079358 0.00000 3.79255440e-01 9.18736324e-01 1.37541768e-03 1.66573720e+02 -8.44484783e+00 1.02899268e+02 9.11608285e-03 -3.66063126e-03 3.98307530e+01 -9.4037 -3.5272 -0.0026 -0.0009 0.0021 2.2954 33.2395 53.1828 74.4922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1071 53.1445 74.4903 75.3807 130.9566 191.1867 227.9494 239.1191 305.4500 375.9746 466.4991 500.2942 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