Gaussian 09 GINC-KIMIK2027 CBGUSER 000298083 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 123.51660000000001 0 1 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13539.inp" -scrdir="/scratch/" chk=000298083.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 5 6 6 6 7 8 7 3 4 4 5 9 6 10 7 11 12 8 13 14 8 15 1.7385 1.4647 1.4665 1.5107 1.5128 1.0941 1.5124 1.0942 1.4918 1.1181 1.1128 1.4983 1.1114 1.1174 1.335 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 2 2 3 3 6 3 3 3 7 7 11 4 4 4 8 8 13 1 1 5 6 6 7 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 9 5 9 9 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 5 8 8 7 15 15 115.7524 112.9312 120.464 120.1626 115.2949 115.7453 112.7843 120.7357 119.805 115.4569 112.6127 108.9514 109.9388 109.1184 110.3878 105.5755 114.2 109.7182 108.497 109.49 108.6374 105.9629 113.0773 119.6333 127.2868 122.772 115.1595 122.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 2 4 4 4 9 9 9 2 2 2 3 3 3 10 10 10 3 3 11 11 12 12 4 4 13 13 14 14 1 1 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 6 10 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 1 8 1 8 1 8 7 15 7 15 7 15 6 15 6 15 0.1909 -156.2873 156.4203 -0.0578 78.0468 -43.1618 -158.4115 10.3205 -110.8881 133.8622 -147.0073 91.7841 -23.4656 -78.7147 157.9424 42.6041 -11.051 -134.3939 110.2678 146.3955 23.0526 -92.2857 169.6307 -10.9621 -69.256 110.1512 46.3389 -134.2539 11.5053 -169.2856 134.9715 -45.8194 -109.7359 69.4732 179.1329 -0.0223 -0.2397 -179.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 100 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 15 15 15 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= 2211 NPrTT= 10919 LenC2= 2133 LenP2D= 7840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.56D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.01097 0.01460 0.01855 0.01921 0.02292 0.02361 0.03880 0.04180 0.05698 0.05847 0.09501 0.09759 0.10350 0.10705 0.12365 0.14093 0.14885 0.15319 0.16007 0.17536 0.21867 0.24999 0.26515 0.27798 0.28079 0.30240 0.30994 0.31760 0.31833 0.32283 0.32433 0.32523 0.34191 0.34332 0.34417 0.34629 0.35169 0.57604 RFO step: Lambda=-5.70549923D-07. 1 2 3 0.00275149 0.00000488 0.00000000 0.00005959 0.00005946 0.00005946 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 A26 A27 A28 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 3.48074 2.85848 2.86535 2.83564 2.87692 2.07531 2.87175 2.07554 2.84792 2.09344 2.09531 2.86976 2.09834 2.09562 2.54973 2.07015 2.02315 1.97427 2.11700 2.07042 2.01085 2.02583 1.96851 2.11616 2.06311 2.01966 1.96572 1.90854 1.90525 1.91626 1.90950 1.85527 1.99845 1.89362 1.90256 1.90283 1.91178 1.84861 1.97507 2.08543 2.22268 2.13724 2.04720 2.09874 -0.00167 -2.69546 2.68832 -0.00548 1.12324 -1.01233 -3.03533 -0.09340 -2.22897 2.03121 -2.79779 1.34982 -0.67318 -1.11080 3.04273 1.03726 0.10176 -2.02790 2.24981 2.80602 0.67637 -1.32910 -3.04798 0.09603 -0.91676 2.22725 1.11300 -2.02617 -0.10708 3.03449 2.01754 -1.12408 -2.25016 0.89141 -3.13276 0.00886 0.00627 -3.13530 -0.00007 0.00018 0.00004 -0.00003 0.00000 0.00003 0.00007 0.00003 0.00018 -0.00003 -0.00003 0.00000 -0.00001 -0.00007 0.00014 0.00006 0.00008 0.00000 0.00011 0.00001 -0.00012 0.00000 -0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00009 0.00007 -0.00016 0.00013 0.00003 -0.00016 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00005 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00046 0.00035 -0.00009 -0.00049 0.00007 0.00014 0.00019 0.00006 0.00069 -0.00031 0.00003 0.00005 0.00005 -0.00038 0.00036 0.00022 0.00075 0.00017 0.00061 0.00049 -0.00122 0.00064 0.00003 -0.00003 0.00048 -0.00069 -0.00005 0.00063 -0.00039 -0.00033 -0.00013 0.00030 -0.00032 -0.00105 0.00094 0.00018 -0.00021 0.00052 0.00036 0.00040 -0.00075 0.00083 0.00033 -0.00115 -0.00027 0.00058 -0.00091 -0.00006 -0.00286 -0.00287 -0.00337 -0.00339 -0.00339 -0.00389 -0.00316 -0.00317 -0.00366 0.00325 0.00403 0.00348 0.00386 0.00465 0.00409 0.00330 0.00409 0.00353 0.00366 0.00323 0.00421 0.00378 0.00431 0.00388 -0.00422 -0.00412 -0.00568 -0.00557 -0.00508 -0.00497 0.00022 0.00011 0.00067 0.00056 -0.00032 0.00033 0.00007 -0.00007 -0.00015 -0.00001 0.00007 0.00006 0.00010 0.00017 -0.00009 -0.00018 -0.00003 0.00004 -0.00002 0.00002 0.00013 -0.00014 0.00014 -0.00008 -0.00004 -0.00012 0.00010 -0.00012 -0.00003 0.00008 -0.00006 -0.00004 -0.00026 0.00006 0.00020 0.00011 -0.00002 0.00026 -0.00038 0.00023 -0.00006 -0.00003 0.00013 -0.00002 -0.00012 0.00011 0.00006 -0.00018 0.00013 0.00029 0.00018 0.00034 -0.00038 -0.00038 -0.00035 -0.00045 -0.00046 -0.00042 -0.00049 -0.00050 -0.00046 0.00022 -0.00026 -0.00016 0.00029 -0.00019 -0.00009 0.00011 -0.00037 -0.00027 -0.00029 0.00040 -0.00035 0.00035 -0.00006 0.00063 -0.00038 -0.00012 0.00012 0.00037 0.00018 0.00043 0.00075 0.00049 0.00002 -0.00024 -0.00078 0.00072 -0.00003 -0.00059 -0.00007 0.00013 0.00026 0.00012 0.00079 -0.00014 -0.00006 -0.00013 0.00002 -0.00034 0.00034 0.00024 0.00092 0.00000 0.00057 0.00053 -0.00122 0.00048 0.00009 -0.00028 0.00049 -0.00055 -0.00027 0.00064 -0.00062 -0.00019 0.00007 0.00040 -0.00053 -0.00074 0.00062 0.00049 -0.00023 0.00046 0.00057 0.00046 -0.00103 0.00078 0.00047 -0.00125 -0.00004 0.00094 -0.00067 0.00032 -0.00322 -0.00326 -0.00375 -0.00377 -0.00381 -0.00430 -0.00357 -0.00361 -0.00410 0.00354 0.00382 0.00334 0.00418 0.00446 0.00398 0.00346 0.00374 0.00327 0.00334 0.00362 0.00385 0.00413 0.00426 0.00454 -0.00460 -0.00426 -0.00556 -0.00522 -0.00486 -0.00452 0.00094 0.00059 0.00064 0.00029 3.47995 2.85920 2.86533 2.83506 2.87686 2.07544 2.87200 2.07566 2.84871 2.09330 2.09525 2.86963 2.09836 2.09528 2.55007 2.07039 2.02407 1.97428 2.11757 2.07095 2.00963 2.02631 1.96861 2.11587 2.06360 2.01911 1.96545 1.90918 1.90463 1.91607 1.90957 1.85566 1.99792 1.89288 1.90318 1.90332 1.91155 1.84908 1.97564 2.08588 2.22165 2.13803 2.04767 2.09749 -0.00171 -2.69452 2.68765 -0.00516 1.12002 -1.01559 -3.03908 -0.09717 -2.23278 2.02692 -2.80136 1.34621 -0.67728 -1.10726 3.04655 1.04059 0.10593 -2.02344 2.25379 2.80949 0.68012 -1.32584 -3.04464 0.09966 -0.91291 2.23138 1.11726 -2.02163 -0.11169 3.03022 2.01198 -1.12930 -2.25502 0.88688 -3.13182 0.00945 0.00691 -3.13500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000056 0.008363 0.002752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.891155e-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 3 3 4 4 5 5 5 6 6 6 7 8 7 3 4 4 5 9 6 10 7 11 12 8 13 14 8 15 1.8419 1.5126 1.5163 1.5006 1.5224 1.0982 1.5197 1.0983 1.5071 1.1078 1.1088 1.5186 1.1104 1.109 1.3493 1.0955 -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 = 0.0002|-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 = 0.0001 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 2 2 4 4 5 2 2 3 3 6 3 3 3 7 7 11 4 4 4 8 8 13 1 1 5 6 6 7 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 9 5 9 9 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 5 8 8 7 15 15 115.9182 113.1174 121.295 118.6265 115.2134 116.0713 112.7874 121.2468 118.2074 115.7181 112.6275 109.3512 109.1629 109.7936 109.4061 106.2989 114.5029 108.4965 109.0086 109.0242 109.5372 105.9178 113.1634 119.4861 127.3504 122.4551 117.2957 120.2492 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 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 5 5 9 9 2 2 2 4 4 4 9 9 9 2 2 2 3 3 3 10 10 10 3 3 11 11 12 12 4 4 13 13 14 14 1 1 5 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 10 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 1 8 1 8 1 8 7 15 7 15 7 15 6 15 6 -0.0956 -154.4386 154.0292 -0.3139 64.3569 -58.0024 -173.9117 -5.3513 -127.7107 116.38 -160.3016 77.3391 -38.5702 -63.6442 174.3357 59.4304 5.8302 -116.1899 128.9048 160.7734 38.7533 -76.152 -174.6365 5.5023 -52.5265 127.6123 63.7702 -116.091 -6.1354 173.8632 115.5965 -64.405 -128.9246 51.074 -179.4941 0.5074 0.3593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 123.51660000000001 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.842709 0.000000 4.060985 1.464724 0.000000 4.597813 1.466464 1.510692 0.000000 2.698310 2.521787 1.512787 2.624510 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6PX 6PY 6PZ 6 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22406 0.97413 1.01058 1.08411 0.92900 1.78388 1.80296 1.80218 0.22831 0.22704 0.22770 0.68922 0.92926 0.91264 0.54060 0.94678 0.96806 1.13264 0.85902 0.97171 0.95410 1.25129 1.05070 1.04614 0.41182 0.27547 0.32382 1.17438 0.81411 0.76280 0.53184 0.87033 0.91384 0.79297 0.05601 0.09230 0.08544 1.17439 0.81412 0.76331 0.53206 0.93613 0.84262 0.79638 0.16951 -0.00946 0.08372 1.17422 0.81418 0.72773 0.63042 0.87150 0.89068 0.93916 0.05945 0.11585 0.19549 1.17423 0.81423 0.72869 0.63668 0.87195 0.89541 0.93004 0.05276 0.13353 0.19514 1.17442 0.81403 0.75439 0.55827 0.77044 0.95710 0.84611 -0.07128 0.04481 0.27035 1.17435 0.81414 0.74571 0.49391 0.89897 0.93095 0.79018 0.05164 0.05649 0.22702 0.51882 0.24628 0.51918 0.24652 0.49947 0.24403 0.50469 0.26494 0.50784 0.28261 0.50109 0.25852 0.51365 0.24121 -0.8972 0.7559 1.7435 2.1015 -60.3293 -47.4445 -55.3859 -2.1755 -4.3196 -1.9008 -5.9427 6.9420 -0.9993 -2.1755 -4.3196 -1.9008 -64.0342 5.2392 -12.2508 -18.5344 8.0774 4.7177 -18.5480 0.0672 -1.8084 2.5481 -1085.6191 -350.6565 -105.8388 6.1830 -30.6926 22.1495 2.1644 -10.6246 2.1469 -234.5449 -198.1954 -74.1637 -4.4755 -6.9112 0.7681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.791915 0.000000 4.185462 1.512641 0.000000 4.726775 1.516279 1.500558 0.000000 2.801376 2.572720 1.522403 2.634896 0.000000 4.213274 2.575626 2.631880 1.519663 3.079650 0.000000 1.841926 3.127974 2.520786 2.886429 1.507053 2.515115 0.000000 2.767618 3.165854 2.932668 2.555347 2.561050 1.518609 1.349257 0.000000 5.015386 2.190565 1.098209 2.244276 2.224459 3.576769 3.482794 3.982690 0.000000 5.777083 2.189855 2.239643 1.098328 3.577690 2.228066 3.937325 3.516714 2.545856 0.000000 2.932815 2.818188 2.159310 3.391073 1.107801 3.905679 2.151542 3.300868 2.679803 4.333617 0.000000 3.025876 3.503076 2.157620 3.322813 1.108789 3.784648 2.147334 3.238610 2.449319 4.104233 1.773722 0.000000 4.781114 3.501631 3.312292 2.147791 3.780731 1.110393 3.196082 2.153711 4.093231 2.445095 4.741732 4.246458 0.000000 4.837575 2.826708 3.392074 2.153358 3.915615 1.108954 3.273253 2.159240 4.335236 2.671986 4.567001 4.752618 1.771490 0.000000 2.883607 4.145938 4.027032 3.544828 3.539035 2.243222 2.123622 1.095479 5.077279 4.428694 4.182701 4.140288 2.616305 2.546035 0.000000 3.6938101 1.1137259 0.9291530 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 10919 LenC2= 2128 LenP2D= 7797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.56D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -767.414631711157 -767.433417491077 -0.018785779920 -767.541640389286 -0.108222898209 -767.547098267367 -0.005457878081 -767.561493359508 -0.014395092141 -767.561582141273 -0.000088781764 -767.561592143908 -0.000010002636 -767.561592555451 -0.000000411542 -767.561662874137 -0.000070318686 -767.561663092150 -0.000000218014 -767.561663013083 0.000000079068 -767.561663127674 -0.000000114592 -767.561663129704 -0.000000002030 -767.561663129760 -0.000000000056 -767.561663129764 -0.000000000004 -767.561663129757 0.000000000007 -767.561663130 16 7.652057346289e+02 -2.664500660343e+03 7.047271701395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781861. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52998407e-01 2.97392533e-01 6.85940275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044792760 -0.006252307 -0.001413672 -0.014742631 -0.008169668 -0.034411856 0.003981890 -0.003674970 0.012782182 -0.000939991 0.007439409 0.012416385 -0.002366073 -0.012049428 -0.002151536 -0.007409828 0.008129650 -0.002753013 -0.017607941 -0.002013236 0.002302814 -0.005677936 0.014752597 0.000058408 -0.001481858 0.000242964 0.003882854 -0.001166738 -0.001192019 0.003869143 -0.000919334 0.001598557 0.004408133 -0.001128506 0.004042345 -0.001510929 0.000359176 -0.002223196 -0.000904015 -0.001022867 -0.000494885 0.004207371 0.005329878 -0.000135813 -0.000782270 0.044792760 0.010439123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.570742915701 -767.570818125617 -0.000075209916 -767.570809698959 0.000008426658 -767.570820153975 -0.000010455016 -767.570896193196 -0.000076039221 -767.570896383025 -0.000000189830 -767.570896355803 0.000000027222 -767.570896414542 -0.000000058739 -767.570896420168 -0.000000005626 -767.570896420246 -0.000000000078 -767.570896420268 -0.000000000022 -767.570896420 11 7.647872435773e+02 -2.649868882919e+03 6.977099309811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781402. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 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 -100.697436 -18.772906 -9.966627 -9.966113 -9.965038 -9.927056 -9.924676 -9.919402 -9.176430 -7.001939 -6.988637 -6.988323 -0.965388 -0.795249 -0.731458 -0.700564 -0.643404 -0.575458 -0.554631 -0.478955 -0.450116 -0.431511 -0.414393 -0.402345 -0.392057 -0.371147 -0.354482 -0.321093 -0.313410 -0.296772 -0.270039 -0.264109 -0.219522 -0.214818 -0.029682 -0.016237 0.034646 0.037089 0.089420 0.103193 0.108522 0.118381 0.135546 0.149491 0.166446 0.177359 0.187281 0.192573 0.235030 0.250136 0.261468 0.284795 0.289996 0.326522 0.330552 0.332624 0.349940 0.360348 0.370490 0.386713 0.397042 0.412722 0.429460 0.468081 0.497722 0.521155 0.545631 0.551456 0.604862 0.630238 0.687584 0.695018 0.755541 0.773098 0.821476 0.823966 0.844335 0.897559 0.939039 0.945833 0.984662 1.033959 1.058065 1.113155 1.136513 1.173224 1.231263 1.306202 1.462635 1.602079 5.884256 5.910896 5.916273 8.771782 22.324409 22.462508 22.556583 22.612930 22.634789 22.706038 41.482426 217.666226 137.016939 29.118363 15.957967 15.957645 15.957915 15.955930 15.956839 15.955718 21.398056 20.479421 20.497299 20.497307 2.272998 2.161750 2.105789 1.639068 1.970555 1.712751 1.584794 1.105853 1.590280 1.513950 1.193405 1.124291 1.334095 1.265069 1.627254 1.878328 1.603940 1.824075 1.936788 2.258117 1.943430 1.997644 1.520534 2.638172 2.244318 1.962418 1.291171 1.236692 1.310229 1.307769 1.247637 1.068989 1.394511 1.334307 1.331889 1.282276 1.157488 1.677475 1.485950 1.414291 1.578233 2.134755 1.674067 1.702152 1.967198 1.364349 1.934977 1.735417 1.645170 1.946332 1.623721 2.941649 2.322344 2.222363 2.137368 1.612275 2.174956 2.835815 2.570805 3.087063 2.973522 2.595825 2.726558 2.686477 2.813040 2.995727 3.063752 2.983000 3.138123 3.014620 2.773161 2.677616 3.211956 2.625385 2.765746 2.739481 2.896738 5.169563 16.519353 16.518818 16.578477 34.833468 57.410525 57.405561 57.403418 57.392481 57.388748 57.385915 105.849857 561.866890 7.647872435773D+02 PT343.300S 2018-04-21T00:01:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C C C H H H H H H H -0.024325 -0.276724 -0.094025 -0.102760 -0.418685 -0.432644 -0.118637 -0.183353 0.234905 0.234294 0.256500 0.230370 0.209553 0.240389 0.245141 0.00000 -9.92706 -9.92468 -9.91940 -9.17643 -7.00194 -6.98864 -6.98832 -0.96539 -0.79525 -0.73146 -0.70056 -0.64340 -0.57546 -0.55463 -0.47895 -0.45012 -0.43151 -0.41439 -0.40234 -0.39206 -0.37115 -0.35448 -0.32109 -0.31341 -0.29677 -0.27004 -0.26411 -0.21952 -0.21482 -0.02968 -0.01624 0.03465 0.03709 0.08942 0.10319 0.10852 0.11838 0.13555 0.14949 0.16645 0.17736 0.18728 0.19257 0.23503 0.25014 0.26147 0.28480 0.29000 0.32652 0.33055 0.33262 0.34994 0.36035 0.37049 0.38671 0.39704 0.41272 0.42946 0.46808 0.49772 0.52115 0.54563 0.55146 0.60486 0.63024 0.68758 0.69502 0.75554 0.77310 0.82148 0.82397 0.84433 0.89756 0.93904 0.94583 0.98466 1.03396 1.05807 1.11315 1.13651 1.17322 1.23126 1.30620 1.46264 1.60208 5.88426 5.91090 5.91627 8.77178 22.32441 22.46251 22.55658 22.61293 22.63479 22.70604 41.48243 217.66623 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 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97442 1.01092 1.08517 0.93175 1.78303 1.80257 1.80194 0.22896 0.22741 0.22799 0.67096 0.92011 0.90629 0.59132 0.96395 0.97713 1.13275 0.85894 0.97791 0.96909 1.27813 1.05195 0.97277 0.44406 0.30376 0.31088 1.17443 0.81411 0.76139 0.54761 0.88505 0.91738 0.75591 0.06063 0.08161 0.08746 1.17443 0.81412 0.76167 0.54927 0.94302 0.85459 0.75974 0.16411 -0.01607 0.08915 1.17424 0.81418 0.72918 0.63526 0.86130 0.89380 0.94145 0.05167 0.12558 0.18470 1.17424 0.81423 0.72899 0.64369 0.86134 0.89447 0.93345 0.05913 0.13135 0.18194 1.17457 0.81403 0.75157 0.60072 0.72654 0.94269 0.83152 -0.03633 0.01982 0.25238 1.17439 0.81416 0.74683 0.52069 0.88922 0.92521 0.78749 0.04668 0.04746 0.22977 0.51624 0.25257 0.51660 0.25213 0.50393 0.24054 0.50537 0.26254 0.50617 0.27843 0.50594 0.25626 0.51047 0.24757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C C C H H H H H H H -0.071792 -0.300229 -0.085578 -0.094037 -0.411347 -0.422826 -0.077524 -0.181901 0.231191 0.231265 0.255523 0.232091 0.215400 0.237800 0.241964 0.00000 -5.54436047e-01 3.26082874e-01 9.95983132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4092 0.8288 2.5315 3.0136 -60.1670 -47.2370 -56.1853 -1.7684 -4.3043 -2.3209 -5.6372 7.2928 -1.6555 -1.7684 -4.3043 -2.3209 -74.3686 6.1980 6.0486 -20.5158 7.7130 10.3546 -18.6105 1.2568 2.0911 2.2754 -1117.8296 -353.2984 -118.4700 16.4061 -2.8049 28.6275 -2.2382 17.4603 -0.6644 -239.7527 -208.9043 -76.5551 -7.0201 1.5543 2.3214 0 -767.5708964 9.556E-9 1.28E-4 -4.1911372,5.4219972,-1.23086,-1.3147524,-3.2001056,-1.7255468 C01 [X(C6H7Cl1O1)] -0.554436 0.3260829 0.9959831 @ -0.000063938 0.000025490 0.000024306 -0.000161828 0.000020826 -0.000206899 0.000133140 0.000209221 0.000100654 0.000010662 -0.000191846 0.000033558 -0.000141538 -0.000296586 0.000079427 0.000003527 0.000223016 -0.000011725 0.000460053 0.000035833 -0.000086381 -0.000362858 0.000020978 0.000024399 0.000045712 -0.000062083 0.000009434 -0.000023624 0.000037423 0.000000881 0.000032557 0.000046721 0.000006758 -0.000042540 0.000038243 -0.000002042 -0.000039582 -0.000052989 0.000014204 0.000050814 -0.000042665 0.000037960 0.000099443 -0.000011583 -0.000024534 123.51660000000001 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000298083 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.51660000000001 0 1 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13977.inp" -scrdir="/scratch/" chk=000298083-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 000298083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000716 0.000175 0.015614 0.006627 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.852914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.8008324192 102 232 102 34 34 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.791915 0.000000 4.185462 1.512640 0.000000 4.726775 1.516279 1.500558 0.000000 2.801377 2.572719 1.522403 2.634896 0.000000 4.213275 2.575626 2.631880 1.519663 3.079651 0.000000 1.841926 3.127973 2.520786 2.886429 1.507052 2.515116 0.000000 2.767617 3.165854 2.932667 2.555347 2.561050 1.518609 1.349257 0.000000 5.015386 2.190564 1.098209 2.244275 2.224458 3.576769 3.482793 3.982689 0.000000 5.777083 2.189855 2.239643 1.098328 3.577690 2.228066 3.937325 3.516714 2.545856 0.000000 2.932816 2.818188 2.159310 3.391073 1.107802 3.905680 2.151543 3.300868 2.679803 4.333617 0.000000 3.025876 3.503075 2.157621 3.322813 1.108788 3.784649 2.147332 3.238609 2.449319 4.104233 1.773722 0.000000 4.781115 3.501631 3.312291 2.147791 3.780732 1.110393 3.196083 2.153712 4.093231 2.445095 4.741733 4.246458 0.000000 4.837576 2.826708 3.392074 2.153358 3.915615 1.108953 3.273254 2.159241 4.335236 2.671986 4.567002 4.752619 1.771491 0.000000 2.883607 4.145938 4.027032 3.544828 3.539036 2.243222 2.123623 1.095479 5.077279 4.428694 4.182702 4.140287 2.616305 2.546035 0.000000 C6H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:8,6,5,7,4,3,1,2/CRV:1.3,4.3/rA:15ClOCCCCC3C3HHHHHHH/rB:;s2;s2s3;s3;s4;s1s5;s6s7;s3;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;; 3.6938109 1.1137260 0.9291531 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= 2211 NPrTT= 10919 LenC2= 2128 LenP2D= 7797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.56D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -767.434765496234 -767.443420413090 -0.008654916856 -767.548122529218 -0.104702116128 -767.550617566636 -0.002495037419 -767.570483308822 -0.019865742185 -767.570773530279 -0.000290221457 -767.570789989416 -0.000016459137 -767.570803241084 -0.000013251668 -767.570919801794 -0.000116560711 -767.570919941695 -0.000000139901 -767.570919913595 0.000000028101 -767.570919998238 -0.000000084643 -767.570920006260 -0.000000008022 -767.570920006539 -0.000000000280 -767.570920006541 -0.000000000002 -767.570920006546 -0.000000000005 -767.570920007 16 7.647871814605e+02 -2.649868935784e+03 6.977100018977e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14781570. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14773578. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.82D-15 2.08D-09 XBig12= 1.00D+02 3.81D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 2.07D+01 1.16D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 2.07D-01 7.02D-02. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 1.52D-04 1.85D-03. 29 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 1.39D-08 1.53D-05. 3 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 8.73D-13 1.23D-07. 1 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 2.73D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 213 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.740 10.074 75.426 -2.170 1.856 46.677 139.534 30.843 138.760 -0.175 1.869 84.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT281.400S 2018-04-21T00:02:59.000+02:00 -100.69743 -18.77291 -9.96663 -9.96612 -9.96504 -9.92706 -9.92468 -9.91941 -9.17643 -7.00193 -6.98863 -6.98832 -0.96539 -0.79525 -0.73146 -0.70056 -0.64340 -0.57546 -0.55463 -0.47896 -0.45012 -0.43151 -0.41439 -0.40234 -0.39206 -0.37114 -0.35448 -0.32109 -0.31341 -0.29677 -0.27004 -0.26411 -0.21952 -0.21482 -0.02968 -0.01624 0.03464 0.03709 0.08942 0.10319 0.10852 0.11838 0.13555 0.14950 0.16645 0.17736 0.18728 0.19258 0.23503 0.25014 0.26147 0.28479 0.28998 0.32652 0.33055 0.33261 0.34993 0.36035 0.37050 0.38669 0.39703 0.41267 0.42945 0.46808 0.49772 0.52115 0.54564 0.55146 0.60485 0.63023 0.68759 0.69502 0.75555 0.77309 0.82148 0.82398 0.84433 0.89756 0.93904 0.94583 0.98467 1.03395 1.05807 1.11316 1.13651 1.17322 1.23127 1.30620 1.46264 1.60207 5.88426 5.91091 5.91626 8.77178 22.32441 22.46250 22.55658 22.61293 22.63479 22.70603 41.48243 217.66623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C C C H H H H H H H -0.071730 -0.300184 -0.085665 -0.094107 -0.411166 -0.422779 -0.077740 -0.181810 0.231185 0.231277 0.255504 0.232069 0.215395 0.237801 0.241951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O C C C C C C -0.071730 -0.300184 0.145520 0.137170 0.076407 0.030417 -0.077740 0.060141 0.00000 6.03650660e-01 2.81328382e-01 -9.80940224e-01 8.67397732e+01 1.00735791e+01 7.54263627e+01 -2.17002793e+00 1.85605104e+00 4.66771726e+01 -10.6565 0.0010 0.0014 0.0020 6.5817 13.4867 85.6771 212.6277 258.0135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.6458 212.6247 258.0100 307.3588 316.8824 393.4022 409.6289 549.6327 601.5331 684.7167 766.7547 799.6004 851.6335 911.7951 928.9791 936.6835 950.5118 998.4250 1048.5559 1056.8102 1109.6529 1198.2314 1208.7360 1237.8559 1274.7215 1331.8925 1342.3974 1359.6846 1418.4664 1442.8078 1446.5292 1701.6116 2965.7450 2981.2711 3008.9601 3027.2864 3089.6634 3106.0423 3150.3080 3.8213 2.9794 5.7524 2.5778 4.5799 3.4548 3.9720 4.9072 6.5621 6.1798 3.4921 1.5001 2.2960 3.6127 2.1784 2.2638 3.1861 2.2644 1.2414 1.4025 1.3574 1.1152 1.1382 1.1750 1.5237 1.6678 2.0024 1.6772 2.5720 1.0755 1.1704 7.4815 1.0609 1.0601 1.0977 1.0987 1.0867 1.0944 1.0925 0.0165 0.0794 0.2256 0.1435 0.2710 0.3150 0.3927 0.8734 1.3990 1.7070 1.2096 0.5651 0.9811 1.7696 1.1077 1.1703 1.6960 1.3299 0.8041 0.9229 0.9848 0.9434 0.9798 1.0608 1.4587 1.7431 2.1260 1.8269 3.0490 1.3192 1.4429 12.7631 5.4977 5.5514 5.8553 5.9327 6.1118 6.2208 6.3883 3.5279 2.7336 1.6687 0.8516 5.4036 18.6114 8.5418 8.0434 19.6790 5.4802 15.9728 30.4151 20.4213 14.3440 16.0646 13.2563 36.2782 6.2958 5.3975 2.6111 1.3148 0.1801 4.3732 1.5786 0.8867 16.1065 9.9199 17.4691 7.4372 23.9913 0.5644 20.5182 33.4916 17.3189 14.3316 8.5287 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