Gaussian 09 GINC-KIMIK2125 CBGUSER 000038723 EM64L-G09RevD.01 5-May-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 266.37917000000004 0 1 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25747.inp" -scrdir="/scratch/" chk=000038723.chk nprocshared=8 mem=31GB #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 000038723 1 2 3 4 5 6 7 8 9 127 35 16 16 16 16 14 14 12 126.9004000 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 5 3 0 0 0 0 2 2 0 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 1 2 3 4 5 6 7 8 9 9 7 8 7 8 9 9 2.0893 1.7755 1.2406 1.2413 1.2394 1.2384 1.5216 1.5215 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 3 3 5 4 4 6 1 1 1 2 2 7 7 7 7 8 8 8 9 9 9 9 9 9 5 9 9 6 9 9 2 7 8 7 8 8 124.2792 116.9892 118.6632 124.2183 117.6684 118.105 109.351 110.6878 116.8163 108.3559 103.1218 108.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 1 2 8 1 2 8 1 2 7 1 2 7 69.0394 -171.0613 -59.9988 -108.0818 11.8175 122.88 -155.4888 84.5727 -29.9975 25.5165 -94.4221 151.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 100 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 9 9 9 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= 1653 NPrTT= 8301 LenC2= 1565 LenP2D= 5644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 4.63D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00498 0.06342 0.06821 0.08231 0.09377 0.12961 0.14912 0.16314 0.20013 0.23814 0.25362 0.26105 0.26753 0.26955 0.28051 0.31827 0.76448 0.86505 0.86887 0.87451 RFO step: Lambda=-7.63283801D-07. 1 2 3 0.00350086 0.00000756 0.00000000 0.00000726 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 4.09973 3.45717 2.41445 2.41326 2.39339 2.39229 3.04351 3.05668 2.23847 1.98027 2.06414 2.23892 1.97743 2.06668 1.97963 1.90148 1.97012 1.92242 1.87158 1.81112 1.25840 -2.84305 -0.84451 -1.85853 0.32321 2.32174 -2.97618 1.11421 -0.92033 0.18265 -2.01015 2.23850 0.00010 -0.00020 -0.00026 -0.00025 0.00027 0.00005 -0.00011 -0.00014 0.00009 0.00010 -0.00019 0.00000 0.00004 -0.00004 0.00001 -0.00010 -0.00002 -0.00007 0.00003 0.00016 0.00005 -0.00005 0.00004 0.00002 -0.00008 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00007 -0.00066 -0.00032 -0.00033 -0.00005 -0.00026 0.00013 0.00033 -0.00012 0.00045 -0.00031 -0.00017 0.00025 -0.00005 -0.00057 -0.00050 0.00026 -0.00019 0.00079 0.00031 0.00188 0.00067 0.00166 0.00106 -0.00014 0.00084 -0.00420 -0.00422 -0.00449 -0.00528 -0.00530 -0.00556 0.00093 -0.00048 -0.00026 -0.00024 0.00039 0.00019 -0.00070 -0.00104 0.00046 0.00013 -0.00061 0.00021 0.00000 -0.00021 0.00015 -0.00043 -0.00009 -0.00010 0.00018 0.00032 0.00230 0.00212 0.00244 0.00272 0.00255 0.00287 -0.00101 -0.00127 -0.00138 -0.00092 -0.00118 -0.00128 0.00100 -0.00114 -0.00058 -0.00057 0.00034 -0.00007 -0.00057 -0.00070 0.00034 0.00058 -0.00092 0.00004 0.00024 -0.00027 -0.00043 -0.00093 0.00016 -0.00030 0.00097 0.00063 0.00418 0.00280 0.00410 0.00378 0.00240 0.00371 -0.00521 -0.00549 -0.00587 -0.00619 -0.00647 -0.00685 4.10073 3.45603 2.41387 2.41269 2.39373 2.39222 3.04294 3.05598 2.23881 1.98085 2.06323 2.23896 1.97768 2.06641 1.97920 1.90054 1.97028 1.92212 1.87254 1.81175 1.26257 -2.84025 -0.84041 -1.85475 0.32561 2.32545 -2.98139 1.10872 -0.92619 0.17646 -2.01662 2.23165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000112 0.009788 0.003501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026299e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 7 8 9 9 7 8 7 8 9 9 2.1695 1.8295 1.2777 1.277 1.2665 1.2659 1.6106 1.6175 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 3 3 5 4 4 6 1 1 1 2 2 7 7 7 7 8 8 8 9 9 9 9 9 9 5 9 9 6 9 9 2 7 8 7 8 8 128.2546 113.4608 118.2666 128.2808 113.2985 118.412 113.4243 108.9465 112.8794 110.1465 107.2334 103.7698 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 3 3 5 5 5 4 4 4 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 1 2 8 1 2 8 1 2 7 1 2 72.1009 -162.8946 -48.3868 -106.4861 18.5184 133.0262 -170.5225 63.8394 -52.731 10.4652 -115.1729 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 266.37917000000004 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 0.000000 3.158498 0.000000 3.385925 3.838290 0.000000 4.202316 3.177066 2.937363 0.000000 3.803857 2.755379 2.192571 3.447167 0.000000 3.206329 3.280958 3.846239 2.191640 4.568037 0.000000 2.987771 2.677614 1.240606 2.672719 1.239429 3.561637 0.000000 3.090017 2.587289 2.871320 1.241251 3.416903 1.238428 2.462095 0.000000 2.089292 1.775545 2.359642 2.368446 2.379249 2.371482 1.521642 1.521487 0.000000 1.1668514 0.6931565 0.6443356 -14.27322 -14.26884 -10.12226 -9.25275 -7.07988 -7.06384 -7.06342 -1.21562 -1.20159 -1.04372 -1.03906 -0.91413 -0.78722 -0.71858 -0.70661 -0.55770 -0.55284 -0.55225 -0.53128 -0.50562 -0.49303 -0.48431 -0.43705 -0.35585 -0.34951 -0.32640 -0.32108 -0.31756 -0.31065 -0.29803 -0.29154 -0.28164 -0.27631 -0.17725 -0.17364 -0.12693 -0.06636 -0.00900 0.00828 0.03338 0.03890 0.04038 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.03866 0.95115 1.09167 0.74423 0.98224 0.78648 0.34425 0.61613 0.01190 0.01130 0.01718 0.74389 1.22394 0.97500 1.01052 1.10789 0.88211 1.80358 1.80300 1.78062 0.22638 0.22647 0.22899 0.94361 0.93614 0.64432 0.91047 0.88662 0.41871 1.13272 0.85879 0.99314 0.92340 1.31976 1.04634 0.94110 0.41162 0.31383 0.18896 1.13273 0.85878 0.99460 0.92453 1.34393 0.91776 1.04232 0.41550 0.16845 0.33097 1.13273 0.85879 0.99460 0.92290 1.06684 1.11103 1.12636 0.26405 0.35764 0.29018 1.13272 0.85878 0.99348 0.92614 0.97604 1.31399 1.01667 0.20298 0.38968 0.32104 1.15959 0.83062 0.90854 0.48769 0.99523 0.98857 0.96979 0.14617 0.23271 0.07239 1.15960 0.83063 0.90982 0.48826 0.98751 0.97557 0.98996 0.10317 0.05538 0.27692 1.17473 0.81368 0.75517 0.80863 0.79104 0.83164 0.83652 0.19220 0.17950 0.18543 0.3068 -3.4870 -0.0049 3.5004 -79.8511 -66.8287 -69.8948 0.4187 -0.7914 -3.6333 -7.6596 5.3628 2.2967 0.4187 -0.7914 -3.6333 -11.7195 84.5355 -9.5061 -4.0799 34.9001 -1.6427 2.5151 29.3476 12.2585 1.2522 -646.6407 -769.6541 -494.9089 25.4198 -17.4928 5.5900 10.3041 -1.7718 54.6446 -246.0103 -189.4667 -204.2704 17.5610 4.2315 8.1836 0 0 0 0 0 0 0 0 0 266.37917000000004 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 0.000000 3.348012 0.000000 3.475447 3.966145 0.000000 4.335148 3.118001 3.021070 0.000000 3.905088 2.937518 2.289186 3.615034 0.000000 3.200313 3.684562 3.532260 2.288351 4.695954 0.000000 3.093460 2.823193 1.277669 2.807215 1.266527 3.552523 0.000000 3.170451 2.777895 2.769002 1.277042 3.583287 1.265946 2.539770 0.000000 2.169484 1.829454 2.421736 2.425129 2.475881 2.483473 1.610555 1.617527 0.000000 1.0929049 0.6408229 0.6095825 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1653 NPrTT= 8301 LenC2= 1559 LenP2D= 5576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 5.64D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -918.682314150111 -918.508569719497 0.173744430614 -918.870666941829 -0.362097222333 -916.653506001438 2.217160940391 -919.005304333102 -2.351798331664 -918.956622349963 0.048681983139 -918.955841199991 0.000781149972 -919.148613590049 -0.192772390058 -919.157077786755 -0.008464196706 -919.161101842662 -0.004024055907 -919.162804241575 -0.001702398913 -919.162832556044 -0.000028314469 -919.162836041760 -0.000003485716 -919.162836593666 -0.000000551906 -919.162836715115 -0.000000121449 -919.162836746700 -0.000000031585 -919.162836747006 -0.000000000306 -919.162836747031 -0.000000000025 -919.162836747025 0.000000000006 -919.162836747 19 9.091552439609e+02 -3.234454344847e+03 8.728463799661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13222418. IVT= 49357 IEndB= 49357 NGot= 4160749568 MDV= 4148446487 LenX= 4148446487 LenY= 4148436245 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.20692067e-01 -1.37188129e+00 -1.92374359e-03 1 2 3 4 5 6 7 8 9 53 17 8 8 8 8 7 7 6 0.003562069 -0.020912220 0.022648539 0.001618321 -0.008796825 -0.041062942 0.010479625 0.018461279 0.052580666 -0.024039330 0.047237370 -0.014535617 -0.031789572 -0.001676631 -0.039233163 0.042929195 -0.028373863 0.012926528 -0.006890144 -0.000275470 -0.000484986 0.005619925 -0.000678869 0.017852541 -0.001490089 -0.004984772 -0.010691567 0.052580666 0.023469982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.183588593746 -919.183647071294 -0.000058477547 -919.183632930279 0.000014141015 -919.183648157789 -0.000015227510 -919.183648282030 -0.000000124242 -919.183648566680 -0.000000284649 -919.183648572152 -0.000000005472 -919.183648573957 -0.000000001805 -919.183648574265 -0.000000000308 -919.183648574287 -0.000000000022 -919.183648574292 -0.000000000005 -919.183648574 11 9.083207713511e+02 -3.197378812582e+03 8.550648781924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13222418. IVT= 49357 IEndB= 49357 NGot= 4160749568 MDV= 4148446487 LenX= 4148446487 LenY= 4148436245 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/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 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 -100.773071 -18.865160 -18.864622 -18.861433 -18.860238 -14.266083 -14.265833 -10.121702 -9.251526 -7.078722 -7.062975 -7.062599 -1.179478 -1.168759 -1.026663 -1.024437 -0.874032 -0.765667 -0.695357 -0.675798 -0.564613 -0.544165 -0.534284 -0.514053 -0.496474 -0.491435 -0.483231 -0.428675 -0.349590 -0.344295 -0.326223 -0.320299 -0.317064 -0.306494 -0.297754 -0.295512 -0.283075 -0.277041 -0.183111 -0.180255 -0.145012 -0.080533 -0.044494 -0.035638 0.032018 0.035997 0.036906 0.093181 0.095447 0.188009 0.214263 0.239661 0.245055 0.320074 0.394050 0.420531 0.431575 0.446597 0.464997 0.485092 0.504734 0.545150 0.549693 0.558952 0.582156 0.596178 0.614556 0.639144 0.650779 0.665900 0.672693 0.688855 0.725068 0.743136 0.762321 0.798387 0.825513 0.839191 0.923379 1.040287 1.137535 1.192691 1.471189 1.559708 1.652269 1.719621 5.828351 5.836441 5.848123 8.588069 11.935194 22.337106 31.154714 31.171887 41.370772 41.394480 41.474989 41.506253 217.489434 137.016901 29.116174 29.116284 29.116385 29.116367 22.048533 22.048521 15.961125 21.398571 20.477910 20.498751 20.499147 2.504248 2.595729 2.831345 2.844176 2.330493 2.461444 0.856509 2.447380 2.835026 2.318592 1.810862 2.062463 2.394385 2.530538 2.281379 1.626258 2.297174 2.183793 2.402369 2.536608 2.159540 2.195145 2.241840 2.449784 1.172138 1.376499 2.514676 2.839750 2.091631 2.653255 2.750754 3.095256 0.348315 0.373744 0.473789 3.477275 3.420853 3.138873 3.504556 1.820030 1.873776 2.121881 2.302951 2.708636 2.070410 2.391893 2.505411 2.762486 2.242019 2.752260 2.458433 2.375788 2.524625 2.575000 2.762625 2.572402 2.352289 2.460496 2.216257 2.405045 2.034729 1.991907 2.622327 2.719780 1.911606 2.622758 3.209239 3.032632 3.604293 3.106598 4.766114 4.976280 5.311706 5.254749 16.514379 16.508878 16.545392 34.620898 2.936967 57.386871 80.071847 80.072423 105.853283 105.845933 105.839091 105.838501 561.755035 9.083207713511D+02 PT533.100S Fri May 5 22:58:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 I Cl O O O O N N C 0.404823 0.247719 -0.129660 -0.129571 -0.125134 -0.131516 0.208686 0.223187 -0.568533 0.00000 -14.26608 -14.26583 -10.12170 -9.25153 -7.07872 -7.06298 -7.06260 -1.17948 -1.16876 -1.02666 -1.02444 -0.87403 -0.76567 -0.69536 -0.67580 -0.56461 -0.54416 -0.53428 -0.51405 -0.49647 -0.49144 -0.48323 -0.42867 -0.34959 -0.34429 -0.32622 -0.32030 -0.31706 -0.30649 -0.29775 -0.29551 -0.28307 -0.27704 -0.18311 -0.18026 -0.14501 -0.08053 -0.04449 -0.03564 0.03202 0.03600 0.03691 0.09318 0.09545 0.18801 0.21426 0.23966 0.24506 0.32007 0.39405 0.42053 0.43158 0.44660 0.46500 0.48509 0.50473 0.54515 0.54969 0.55895 0.58216 0.59618 0.61456 0.63914 0.65078 0.66590 0.67269 0.68886 0.72507 0.74314 0.76232 0.79839 0.82551 0.83919 0.92338 1.04029 1.13754 1.19269 1.47119 1.55971 1.65227 1.71962 5.82835 5.83644 5.84812 8.58807 11.93519 22.33711 31.15471 31.17189 41.37077 41.39448 41.47499 41.50625 217.48943 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 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 -100.77307 -18.86516 -18.86462 -18.86143 -18.86024 -14.26608 -14.26583 -10.12170 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-0.78788 0.23218 -0.09311 0.06589 -0.00198 0.77532 0.17983 -0.06503 0.08548 2.04975 1.15022 0.48198 -0.22319 -0.15260 0.26325 0.43588 -0.42779 0.15046 -1.05315 0.16921 0.03372 0.04649 0.19327 0.07303 0.21586 -0.97985 -0.47971 -0.60060 -0.39498 0.44814 0.45236 0.46847 0.36916 -0.28815 0.24573 -0.11886 0.25649 1.91172 -0.25353 0.21290 -0.64625 -0.01784 -0.03766 -1.10254 -0.06310 -0.18724 -0.10395 0.07071 -0.07135 -0.02827 0.02739 0.15914 0.08299 -0.00069 -0.00937 0.11816 0.01730 0.00004 0.00141 0.00042 0.00049 0.00098 0.00290 0.00238 -0.00253 0.00091 -0.00110 -0.00014 0.00288 -0.03330 0.00539 -0.01022 -0.01967 0.01358 0.01709 0.00289 -0.00388 0.05186 0.02281 0.04416 -0.02259 -0.04936 -0.02567 0.06859 -0.13064 0.09747 0.15135 0.04392 0.03325 0.01182 0.06578 -0.02394 0.00871 0.02111 0.03420 0.17250 0.06687 -0.27718 -0.08599 -0.30037 -0.64554 0.04242 0.06369 -0.04154 -0.10610 0.63072 -0.87672 0.15721 -0.68738 1.76434 -1.46942 1.40526 -0.03011 -1.30761 -1.10520 0.42917 -0.57714 -0.62264 0.00428 0.02381 -0.13514 0.33962 -0.44784 0.29817 0.66809 0.25212 -0.38983 -0.49541 0.31287 0.33744 0.34542 0.31059 -0.62274 0.66059 -0.01742 -0.22481 -1.62530 1.76652 -1.08907 -0.00785 -0.65857 -0.10287 0.98094 -0.28235 0.16226 0.07757 0.00328 0.85743 0.09910 -0.22086 0.00659 0.01423 -0.10588 0.00956 -0.08761 -0.01794 -0.00032 -0.00092 0.00111 0.00077 -0.00091 -0.00053 0.00020 0.00206 -0.00932 -0.00042 0.00035 0.00013 -0.00643 -0.00875 0.00957 0.05222 -0.00169 -0.01047 0.01242 0.00547 0.01674 -0.03657 0.01815 0.06819 -0.01871 0.06918 0.02305 0.10802 0.04499 0.07756 -0.02127 -0.01587 -0.02701 0.03150 -0.05938 0.04786 -0.05395 0.05269 -0.14999 0.14346 0.04023 0.76026 0.21349 -0.38089 -0.14477 -0.17457 0.05422 -0.19628 0.28265 -0.53996 -0.33860 -1.02625 1.50727 1.97175 0.23655 -0.17769 1.49476 2.05291 -0.85300 0.87182 0.68706 0.00166 0.08660 -0.14946 -0.05919 0.18783 -0.13885 0.58613 -0.15978 -1.00191 -0.57343 0.67153 0.47393 -0.03737 -0.48741 0.03709 -0.33207 -0.16729 1.77378 2.21596 -0.63843 2.22659 -0.02556 -0.22577 0.17886 -2.06360 -0.02366 -0.02312 -0.05238 0.57148 -0.57783 -0.07584 0.01990 -0.02849 -0.01854 -0.01323 0.01527 0.19970 0.13333 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.04015 0.94973 1.08286 0.75802 0.96088 0.80725 0.38637 0.63059 0.01242 0.01134 0.01516 0.74390 1.22393 0.97523 1.01050 1.11047 0.88881 1.80313 1.80317 1.77970 0.22667 0.22663 0.22916 0.93486 0.93597 0.62985 0.92263 0.90783 0.45293 1.13282 0.85873 0.99948 0.93259 1.32209 1.04213 0.90679 0.42223 0.32319 0.19746 1.13282 0.85872 1.00079 0.92981 1.28078 0.93736 1.05048 0.41106 0.20567 0.32888 1.13282 0.85872 1.00183 0.92774 1.02258 1.12002 1.12844 0.24797 0.36628 0.31661 1.13281 0.85872 1.00083 0.93166 0.99532 1.29008 0.98747 0.24382 0.39679 0.29048 1.15977 0.83058 0.91395 0.54010 0.97028 0.96146 0.95122 0.13976 0.23593 0.08326 1.15977 0.83058 0.91371 0.54187 0.96651 0.95730 0.95816 0.14936 0.08503 0.21387 1.17512 0.81351 0.76366 0.83453 0.75273 0.77865 0.77974 0.18089 0.18228 0.19140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 I Cl O O O O N N C 0.345229 0.194632 -0.137516 -0.136373 -0.123023 -0.127974 0.213701 0.223830 -0.452506 0.00000 1.19445921e-01 -1.25552987e+00 -1.04390916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3036 -3.1912 -0.2653 3.2166 -78.3312 -67.2456 -70.5329 -0.4049 -1.4443 -3.1841 -6.2946 4.7910 1.5037 -0.4049 -1.4443 -3.1841 -8.6287 90.6338 -4.9237 -3.7733 36.4569 -1.3664 -0.4742 30.1502 15.2428 1.3121 -644.4167 -821.6874 -552.2426 21.8916 -37.0379 2.3286 8.0620 -16.0536 53.2290 -256.3065 -203.1462 -225.0310 16.9285 1.6718 6.5785 0 -919.1836486 5.069E-9 1.826E-4 -4.6798996,3.5619593,1.1179402,-0.301024,-1.0738306,-2.367303 C01 [X(C1Cl1I1N2O4)] 0.1194459 -1.2555299 -0.1043909 @ -0.000015491 -0.000078619 0.000068274 -0.000038926 0.000007723 0.000201917 -0.000025169 -0.000088508 -0.000246556 0.000060048 -0.000221706 0.000090115 -0.000145475 -0.000055772 -0.000257574 0.000026433 -0.000018938 0.000046736 0.000240355 -0.000006383 0.000541940 -0.000183818 0.000142803 -0.000153125 0.000082041 0.000319400 -0.000291729 266.37917000000004 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000038723 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CClIN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.37917000000004 0 1 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26876.inp" -scrdir="/scratch/" chk=000038723-Freq.chk nprocshared=8 mem=31GB #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 000038723 1 2 3 4 5 6 7 8 9 127 35 16 16 16 16 14 14 12 126.9004000 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 5 3 0 0 0 0 2 2 0 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| 0.000484 0.000192 0.075458 0.030657 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.485320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.8094839064 99 223 99 38 38 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 266.37917000000004 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 0.000000 3.348012 0.000000 3.475446 3.966145 0.000000 4.335147 3.118002 3.021070 0.000000 3.905087 2.937518 2.289187 3.615034 0.000000 3.200314 3.684563 3.532260 2.288351 4.695954 0.000000 3.093460 2.823194 1.277669 2.807215 1.266527 3.552524 0.000000 3.170450 2.777896 2.769002 1.277042 3.583286 1.265946 2.539770 0.000000 2.169483 1.829455 2.421736 2.425129 2.475881 2.483473 1.610555 1.617528 0.000000 CClIN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 266.37917000000004 AuxInfo=1/0/N:9,2,1,7,8,3,5,4,6/E:(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:9IClO1O1O1O1NNC/rB:;;;;;s3s5;s4s6;s1s2s7s8;/rC:;;;;;;;;; 1.0929047 0.6408230 0.6095827 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= 1653 NPrTT= 8301 LenC2= 1559 LenP2D= 5576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 5.64D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -918.678123154070 -918.433099748449 0.245023405621 -917.517148739992 0.915951008457 -916.959190717269 0.557958022722 -918.817189457243 -1.857998739974 -917.261807535266 1.555381921977 -918.981093896354 -1.719286361088 -918.806446714836 0.174647181518 -919.038452627773 -0.232005912937 -919.107896488131 -0.069443860358 -919.162465526080 -0.054569037948 -919.178315049542 -0.015849523463 -919.183116794878 -0.004801745336 -919.183722266429 -0.000605471551 -919.183732364380 -0.000010097951 -919.183733210978 -0.000000846598 -919.183733335834 -0.000000124856 -919.183733355338 -0.000000019504 -919.183733365570 -0.000000010232 -919.183733367382 -0.000000001813 -919.183733367422 -0.000000000040 -919.183733367 21 9.083208378663e+02 -3.197379041339e+03 8.550649861993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13222574. IVT= 49513 IEndB= 49513 NGot= 4160749568 MDV= 4148446331 LenX= 4148446331 LenY= 4148436089 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 4160749375 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13179454. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.73D-15 3.33D-09 XBig12= 3.23D+02 7.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.73D-15 3.33D-09 XBig12= 6.91D+02 8.09D+00. 27 vectors produced by pass 2 Test12= 7.73D-15 3.33D-09 XBig12= 2.46D+00 2.64D-01. 27 vectors produced by pass 3 Test12= 7.73D-15 3.33D-09 XBig12= 1.19D-02 1.47D-02. 27 vectors produced by pass 4 Test12= 7.73D-15 3.33D-09 XBig12= 6.26D-06 3.48D-04. 17 vectors produced by pass 5 Test12= 7.73D-15 3.33D-09 XBig12= 1.94D-09 4.37D-06. 3 vectors produced by pass 6 Test12= 7.73D-15 3.33D-09 XBig12= 2.05D-13 5.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 155 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.346 -7.584 64.190 5.411 -7.652 61.234 253.886 -56.067 160.063 27.267 -51.684 144.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT155.500S Fri May 5 22:59:25 2017 -100.77307 -18.86515 -18.86462 -18.86142 -18.86024 -14.26608 -14.26583 -10.12170 -9.25153 -7.07872 -7.06298 -7.06260 -1.17948 -1.16876 -1.02666 -1.02444 -0.87403 -0.76566 -0.69535 -0.67579 -0.56461 -0.54416 -0.53428 -0.51405 -0.49647 -0.49143 -0.48323 -0.42867 -0.34958 -0.34429 -0.32622 -0.32030 -0.31707 -0.30649 -0.29775 -0.29551 -0.28309 -0.27704 -0.18311 -0.18025 -0.14501 -0.08053 -0.04449 -0.03563 0.03203 0.03611 0.03693 0.09319 0.09546 0.18801 0.21427 0.23964 0.24508 0.32005 0.39407 0.42054 0.43158 0.44660 0.46500 0.48509 0.50475 0.54516 0.54968 0.55896 0.58216 0.59620 0.61456 0.63914 0.65079 0.66591 0.67273 0.68894 0.72516 0.74324 0.76231 0.79839 0.82556 0.83923 0.92339 1.04029 1.13752 1.19271 1.47118 1.55971 1.65228 1.71964 5.82834 5.83646 5.84810 8.58807 11.93534 22.33711 31.15471 31.17189 41.37077 41.39448 41.47499 41.50626 217.48943 1-A. 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