Gaussian 09 GINC-KIMIK2124 CBGUSER 000069135 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.0605 0 1 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8296.inp" -scrdir="/scratch/" chk=000069135.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 000069135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 6 7 8 8 10 9 11 7 7 9 11 13 10 11 14 8 9 10 12 1.2262 1.2317 1.241 1.2408 1.3933 1.4023 1.0162 1.3706 1.3913 1.0157 1.4176 1.4726 1.3314 1.0832 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 9 9 11 10 10 11 3 3 4 7 7 9 1 1 5 6 6 8 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 11 14 14 4 8 8 9 10 10 5 8 8 8 12 12 5 6 6 126.4123 116.8543 116.7334 123.2955 117.7925 118.912 125.1145 117.4353 117.4502 120.6277 117.0587 122.3137 124.4772 122.6013 112.9215 120.4124 113.4957 126.0919 122.554 122.8014 114.6446 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 11 11 13 13 9 9 13 13 11 11 14 14 10 10 14 14 3 3 4 4 7 7 10 10 7 7 9 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 1 8 1 8 2 6 2 6 8 12 8 12 2 5 2 5 9 10 9 10 1 5 1 5 6 12 6 12 179.9885 -0.0174 -0.0001 179.994 -179.9949 0.0051 -0.0063 179.9937 -0.0002 179.9991 -179.9953 0.004 -179.995 0.005 0.0 180.0 -179.9749 -0.0111 0.0732 -179.9631 -0.0221 179.9837 -179.9839 0.0219 -179.9773 0.0235 -0.0142 179.9866 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 73 100 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 14 14 14 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= 2628 NPrTT= 14101 LenC2= 2480 LenP2D= 9262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01459 0.01608 0.01712 0.01747 0.01798 0.01836 0.01958 0.02357 0.02603 0.09925 0.10973 0.15867 0.16072 0.20128 0.22426 0.23433 0.24505 0.24997 0.25309 0.29539 0.31558 0.35579 0.36702 0.39328 0.42999 0.44795 0.44989 0.45382 0.45505 0.50933 0.59801 0.77691 0.86908 0.90210 0.91786 RFO step: Lambda=-6.92660087D-06. 1 2 3 0.00127891 0.00000187 0.00000000 0.00000191 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.36550 2.36795 2.46020 2.42425 2.72487 2.63974 1.93917 2.58802 2.69381 1.93312 2.78152 2.79720 2.61220 2.06611 2.26129 2.00209 2.01981 2.15616 2.11602 2.01101 2.16473 2.04265 2.07580 2.13289 2.03956 2.11073 2.07864 2.25949 1.94506 2.12831 2.07166 2.08322 2.18803 2.13033 1.96483 3.14146 -0.00009 -0.00007 3.14157 -3.14159 0.00003 -0.00006 3.14155 0.00002 -3.14158 -3.14155 0.00003 -3.14156 0.00001 0.00002 3.14159 -3.14037 0.00123 0.00032 -3.14126 0.00017 -3.14147 -3.14142 0.00012 3.14149 -0.00009 -0.00010 3.14150 -0.00016 0.00011 -0.00040 0.00012 0.00056 0.00006 0.00002 0.00027 0.00042 0.00005 -0.00065 0.00057 0.00035 0.00015 0.00010 -0.00019 0.00009 0.00010 -0.00006 -0.00005 0.00109 -0.00098 -0.00011 0.00031 -0.00020 -0.00011 0.00008 -0.00004 -0.00004 0.00003 -0.00024 0.00021 0.00017 -0.00009 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00016 0.00009 0.00033 -0.00070 0.00054 0.00011 0.00041 -0.00050 0.00007 0.00054 0.00043 -0.00012 0.00009 0.00014 0.00022 -0.00036 0.00001 -0.00031 0.00031 0.00094 -0.00066 -0.00028 -0.00001 -0.00024 0.00024 0.00043 -0.00020 -0.00022 -0.00023 -0.00014 0.00037 -0.00047 0.00042 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00052 0.00048 0.00049 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00062 -0.00018 -0.00050 -0.00045 0.00245 -0.00093 -0.00015 -0.00034 0.00177 -0.00002 -0.00235 0.00053 0.00081 0.00022 0.00011 -0.00141 0.00130 0.00034 0.00043 -0.00078 0.00223 -0.00225 0.00002 0.00101 -0.00025 -0.00076 -0.00053 0.00028 0.00025 0.00054 -0.00091 0.00038 0.00159 -0.00110 -0.00049 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00012 0.00009 -0.00006 -0.00010 0.00001 -0.00003 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00036 -0.00001 -0.00040 -0.00012 0.00175 -0.00039 -0.00004 0.00006 0.00128 0.00005 -0.00182 0.00096 0.00069 0.00032 0.00026 -0.00120 0.00094 0.00035 0.00012 -0.00047 0.00317 -0.00291 -0.00026 0.00100 -0.00049 -0.00051 -0.00010 0.00007 0.00003 0.00031 -0.00105 0.00074 0.00112 -0.00069 -0.00043 -0.00001 0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00003 -0.00041 -0.00043 0.00042 0.00040 0.00001 -0.00004 0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00001 2.36514 2.36793 2.45979 2.42412 2.72662 2.63935 1.93913 2.58808 2.69509 1.93316 2.77970 2.79817 2.61289 2.06643 2.26154 2.00090 2.02075 2.15651 2.11614 2.01054 2.16790 2.03975 2.07554 2.13389 2.03907 2.11022 2.07853 2.25957 1.94509 2.12861 2.07061 2.08397 2.18915 2.12964 1.96440 3.14145 -0.00006 -0.00008 -3.14159 -3.14155 -0.00001 -0.00002 3.14152 0.00001 -3.14158 -3.14157 0.00003 3.14158 0.00004 -0.00002 -3.14157 -3.14078 0.00080 0.00074 -3.14087 0.00019 -3.14150 -3.14139 0.00011 3.14152 -0.00008 -0.00009 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001093 0.000259 0.007767 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.851779e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 6 7 8 8 10 9 11 7 7 9 11 13 10 11 14 8 9 10 12 1.2518 1.2531 1.3019 1.2829 1.4419 1.3969 1.0262 1.3695 1.4255 1.023 1.4719 1.4802 1.3823 1.0933 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 9 9 11 10 10 11 3 3 4 7 7 9 1 1 5 6 6 8 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 11 14 14 4 8 8 9 10 10 5 8 8 8 12 12 5 6 6 129.5623 114.7114 115.7263 123.5387 121.2391 115.2222 124.03 117.0355 118.9345 122.2055 116.8585 120.9361 119.097 129.4593 111.4437 121.9429 118.6972 119.3599 125.3649 122.0587 112.5764 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 13 13 9 9 13 13 11 11 14 14 10 10 14 14 3 3 4 4 7 7 10 10 7 7 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 1 8 1 8 2 6 2 6 8 12 8 12 2 5 2 5 9 10 9 10 1 5 1 5 6 12 6 179.9922 -0.0054 -0.0039 -180.0015 -179.9996 0.0018 -0.0036 179.9978 0.0013 -179.999 -179.9977 0.0019 180.002 0.0006 0.0011 -180.0003 -179.9298 0.0705 0.0185 -179.9812 0.0099 -179.9928 -179.9904 0.0069 179.9942 -0.0054 -0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.630452 0.000000 4.096182 6.085171 0.000000 2.524831 6.168827 2.202489 0.000000 2.319330 2.311320 4.662275 4.120591 0.000000 4.039243 2.304272 3.966753 4.616535 2.351427 0.000000 2.861568 5.455966 1.240953 1.240803 3.709354 3.620116 0.000000 2.370210 4.040087 2.273913 2.273967 2.389134 2.344988 1.417615 0.000000 1.226233 3.609373 3.621498 2.744834 1.393315 2.813137 2.510996 1.472566 0.000000 3.570990 3.557863 2.596420 3.459026 2.731518 1.370637 2.345114 1.331431 2.457087 0.000000 3.619686 1.231713 4.887419 4.954527 1.402254 1.391332 4.224733 2.808456 2.495424 2.430676 0.000000 4.514766 4.362135 2.353413 3.875407 3.808746 2.058081 2.642897 2.155245 3.477470 1.083172 3.351919 0.000000 2.548620 2.525527 5.583118 4.767351 1.016173 3.266433 4.548752 3.317443 2.062298 3.747648 2.069035 4.824074 0.000000 5.054601 2.553830 4.516842 5.482021 3.281448 1.015693 4.396399 3.245098 3.828623 2.051466 2.081796 2.278039 4.119644 0.000000 2.4084116 0.8492278 0.6278442 -14.11421 -14.08960 -10.09101 -10.05579 -10.02276 -9.99353 -1.16684 -1.04503 -1.01292 -0.99632 -0.95653 -0.90132 -0.82061 -0.70621 -0.66766 -0.65640 -0.56958 -0.54558 -0.52148 -0.51415 -0.49490 -0.47436 -0.46577 -0.43969 -0.41114 -0.40536 -0.39202 -0.37447 -0.28623 -0.28295 -0.27823 -0.27425 -0.26885 -0.25497 -0.22673 -0.14364 -0.09415 -0.06237 -0.00718 0.04085 0.04648 0.07703 0.09605 0.11647 0.12388 0.15047 0.16524 0.18175 0.18833 0.21696 0.22628 0.25662 0.26200 0.27360 0.28904 0.29061 0.30269 0.33348 0.33892 0.35167 0.36469 0.41115 0.46041 0.46181 0.48234 0.50201 0.50665 0.52128 0.53452 0.54333 0.55770 0.57604 0.62882 0.66540 0.67014 0.70287 0.71543 0.72763 0.74624 0.74781 0.77360 0.77546 0.78477 0.80560 0.81217 0.83796 0.89995 0.91969 0.94750 0.98362 1.01051 1.13369 1.17743 1.25961 1.35913 1.37386 1.56204 1.59670 1.68247 1.78984 22.23007 22.34173 22.50348 22.62988 31.33447 31.37767 31.41969 41.46112 41.48882 41.53102 41.58205 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80181 -18.80167 -18.79082 -18.77696 -14.23111 -14.11421 -14.08960 -10.09101 -10.05579 -10.02276 -9.99353 -1.16684 -1.04503 -1.01292 -0.99632 -0.95653 -0.90132 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0.00820 -0.00640 -0.01302 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13252 0.85911 0.98006 0.84931 1.25297 1.13233 0.99932 0.35888 0.25194 0.34672 1.13249 0.85920 0.97584 0.84081 1.04058 1.31015 1.04390 0.20073 0.43322 0.36954 1.13262 0.85893 0.98045 0.92095 1.30315 0.97011 1.06704 0.40551 0.21034 0.37027 1.13270 0.85881 0.99142 0.92229 1.25981 1.03897 1.01732 0.35510 0.22403 0.34454 1.15916 0.83107 0.83421 0.70749 0.98937 0.99280 1.15680 0.07563 0.17922 0.46406 1.15909 0.83118 0.83395 0.68862 0.99424 1.00312 1.15336 0.05877 0.16499 0.44500 1.15948 0.83053 0.89839 0.56171 1.02071 0.97253 0.99696 0.17627 0.01694 0.29978 1.17413 0.81413 0.76180 0.30375 0.81997 0.94217 0.91169 -0.03851 -0.10392 0.23095 1.17440 0.81412 0.79330 0.15054 0.85751 0.91322 0.77593 0.09023 0.10481 0.15355 1.17438 0.81405 0.77145 0.48121 0.84649 1.02092 0.74137 0.04842 0.12963 0.16862 1.17439 0.81445 0.79476 0.10837 0.88392 0.85216 0.79820 0.05827 0.20187 0.14508 0.50666 0.17936 0.48184 0.13969 0.48668 0.14460 -3.9908 3.6963 0.0001 5.4396 -84.5930 -58.0090 -59.7406 0.3225 0.0002 -0.0014 -17.1455 9.4385 7.7070 0.3225 0.0002 -0.0014 20.5062 26.5076 -0.0010 -35.3477 -7.1751 0.0021 4.3454 -2.1880 -0.0060 -0.0040 -1714.5488 -499.4391 -52.6908 -11.9835 0.0079 -10.1391 0.0001 0.0021 -0.0013 -305.0470 -227.3742 -98.4686 -0.0156 -0.0080 -0.4311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.677482 0.000000 4.359802 6.235374 0.000000 2.815252 6.395898 2.282522 0.000000 2.324131 2.355348 4.776754 4.300307 0.000000 4.116233 2.344880 4.057008 4.774238 2.347833 0.000000 3.072911 5.608373 1.301881 1.282856 3.806560 3.716229 0.000000 2.472466 4.141141 2.367165 2.374736 2.414712 2.406155 1.471916 0.000000 1.251767 3.714383 3.735683 2.884386 1.441939 2.869862 2.584559 1.480217 0.000000 3.681047 3.600325 2.689197 3.596240 2.722493 1.369520 2.432243 1.382318 2.491104 0.000000 3.654815 1.253064 5.026786 5.154644 1.396891 1.425503 4.357017 2.888499 2.568324 2.462699 0.000000 4.598242 4.467094 2.300533 3.886720 3.815482 2.123435 2.608364 2.142008 3.481168 1.093340 3.435735 0.000000 2.484906 2.569419 5.704080 4.942826 1.026165 3.275814 4.643930 3.339752 2.090298 3.748658 2.061251 4.841621 0.000000 5.137771 2.530216 4.638784 5.663019 3.264423 1.022962 4.523854 3.334225 3.892585 2.091687 2.078776 2.426508 4.107645 0.000000 2.2652734 0.8013704 0.5919576 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2628 NPrTT= 14101 LenC2= 2465 LenP2D= 9151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.01D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -618.174679791023 -618.183640145158 -0.008960354135 -618.122215720387 0.061424424771 -616.363263779784 1.758951940603 -616.363195987676 0.000067792108 -616.561643901467 -0.198447913790 -617.041921547336 -0.480277645870 -613.240904149696 3.801017397640 -618.405827928631 -5.164923778935 -618.245458672824 0.160369255808 -618.471371015188 -0.225912342364 -618.541942670635 -0.070571655447 -618.559471489472 -0.017528818837 -618.576200468276 -0.016728978804 -618.579059499020 -0.002859030744 -618.579323893964 -0.000264394944 -618.579344456373 -0.000020562409 -618.579347351451 -0.000002895078 -618.579347765816 -0.000000414365 -618.579347881553 -0.000000115737 -618.579347899356 -0.000000017802 -618.579347899446 -0.000000000090 -618.579347899464 -0.000000000019 -618.579347899466 -0.000000000002 -618.579347899 24 6.170906719531e+02 -2.673291786909e+03 8.263281730612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24038506. IVT= 60570 IEndB= 60570 NGot= 4160749568 MDV= 4137660708 LenX= 4137660708 LenY= 4137646811 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57010786e+00 1.45423542e+00 3.49192772e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 7 7 7 6 6 6 6 1 1 1 0.002009166 -0.047340823 0.000018959 -0.035050323 0.001794524 0.000001128 0.031150187 0.068654066 0.000060222 0.042456238 -0.045123745 0.000001246 -0.007137545 0.008441452 0.000004493 0.009495259 0.009957265 -0.000008168 -0.019316143 -0.018386122 -0.000110976 -0.004586959 -0.020002461 0.000063001 0.013370152 0.024130151 -0.000027265 -0.032502303 0.035229167 -0.000002771 0.004388016 -0.013707713 -0.000001683 0.011144751 0.001571994 0.000002279 -0.005714363 -0.005531966 0.000000098 -0.009706132 0.000314213 -0.000000563 0.068654066 0.020697989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.600062025584 -618.600131012415 -0.000068986830 -618.600101678475 0.000029333939 -618.600134088038 -0.000032409563 -618.600141890804 -0.000007802766 -618.600142027340 -0.000000136536 -618.600142047524 -0.000000020184 -618.600142054459 -0.000000006935 -618.600142055013 -0.000000000554 -618.600142055030 -0.000000000017 -618.600142055033 -0.000000000002 -618.600142055033 -0.000000000001 -618.600142055 12 6.161259625961e+02 -2.640500774677e+03 8.105582036719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24036822. IVT= 60570 IEndB= 60570 NGot= 4160749568 MDV= 4137660708 LenX= 4137660708 LenY= 4137646811 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= 6786 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815122 -18.809958 -18.796718 -18.786519 -14.230585 -14.121404 -14.092409 -10.094742 -10.065863 -10.033480 -10.009375 -1.124823 -1.034576 -1.001107 -0.967720 -0.950441 -0.892738 -0.808225 -0.700163 -0.663428 -0.652584 -0.564206 -0.552690 -0.513766 -0.493168 -0.491941 -0.465557 -0.464352 -0.441955 -0.413658 -0.399480 -0.396626 -0.372951 -0.285676 -0.285405 -0.279586 -0.276266 -0.269487 -0.255553 -0.241175 -0.155797 -0.111499 -0.072467 -0.009737 0.023438 0.038487 0.050717 0.075657 0.097349 0.101592 0.118938 0.147229 0.168875 0.190349 0.200170 0.206764 0.240740 0.247898 0.269085 0.274291 0.285097 0.288810 0.293718 0.327489 0.351940 0.366350 0.401763 0.430938 0.459593 0.463296 0.472010 0.494735 0.506499 0.524174 0.529623 0.553627 0.569940 0.614837 0.660262 0.662908 0.700086 0.706363 0.709125 0.742054 0.743208 0.766699 0.774528 0.781772 0.792046 0.806203 0.825482 0.905185 0.923926 0.931370 0.958955 1.005498 1.123500 1.163930 1.254155 1.351532 1.382349 1.530719 1.594327 1.667580 1.737498 22.217287 22.330989 22.492648 22.589848 31.324123 31.374012 31.412387 41.434256 41.482972 41.513229 41.545489 29.116467 29.117075 29.117416 29.116731 22.047126 22.044122 22.043847 15.959087 15.957794 15.954927 15.954354 2.487226 2.283139 2.575102 2.788038 2.254592 2.201999 1.944753 2.027889 1.787494 1.808151 1.706177 1.996072 1.584061 2.216459 1.519230 1.485376 2.064472 2.474507 2.414884 1.591338 2.398088 1.574833 2.376379 2.181307 2.397522 2.385864 1.979631 2.493815 2.635638 2.370815 2.255526 2.352851 1.555652 2.414117 2.147922 2.280113 2.179977 2.738405 1.802763 2.797593 2.289752 1.546447 1.161381 2.112062 1.442396 2.856580 2.270233 1.173058 1.308495 2.568354 1.338410 3.232956 2.080329 1.646894 1.484564 2.247726 3.373930 2.091575 3.424428 2.487394 2.949738 2.087343 2.405462 2.410514 2.298973 2.218804 2.574059 2.396684 2.649024 2.565943 2.451114 2.445522 2.546442 2.884009 2.527322 2.687280 2.818209 2.693011 2.374738 2.594805 2.723091 2.841913 2.777553 2.702402 2.914945 2.698132 2.851832 3.436839 3.830773 3.970131 4.862514 5.114459 5.178030 5.351919 57.408036 57.399263 57.396309 57.393885 80.066553 80.074201 80.076146 105.851943 105.846371 105.842771 105.839317 6.161259625961D+02 PT447.500S Sat Jun 3 14:26:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.163168 -0.206454 -0.219391 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31.37401 31.41239 41.43426 41.48297 41.51323 41.54549 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81512 -18.80996 -18.79672 -18.78652 -14.23059 -14.12140 -14.09241 -10.09474 -10.06586 -10.03348 -10.00937 -1.12482 -1.03458 -1.00111 -0.96772 -0.95044 -0.89274 -0.80823 -0.70016 -0.66343 -0.65258 -0.56421 -0.55269 -0.51377 -0.49317 -0.49194 -0.46556 -0.46435 -0.44196 -0.41366 -0.39948 -0.39663 -0.37295 -0.28568 -0.28540 -0.27959 -0.27627 -0.26949 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-0.00143 -0.00072 0.00750 0.05410 0.02477 0.07949 0.05004 0.04835 0.00036 -0.00002 -0.05533 -0.06556 -0.01676 0.00002 0.03578 0.00000 0.01315 0.00004 0.00004 -0.03543 -0.00004 -0.02153 -0.01849 0.00000 0.00000 -0.00002 1.40691 0.00069 -0.93107 0.19250 -0.20040 0.70975 0.91743 -0.05083 0.19235 -0.08376 -0.00002 -0.08770 -0.09019 0.32784 -0.80287 -0.55118 0.00065 -0.34958 -0.00065 -0.03107 -0.22052 -0.16416 0.00008 0.26201 -0.04953 0.00002 -0.08098 -0.35672 -0.36962 0.00025 0.22872 -0.48642 0.15547 0.00030 -0.50169 -0.67760 0.00371 0.14212 -0.27124 0.00153 -0.00126 1.70855 0.00157 0.91040 -1.97235 0.05130 -0.50159 -0.51601 -0.29808 0.89006 0.37453 -0.37822 0.04306 0.98834 -0.29543 -0.01487 0.93156 0.14985 0.11421 0.00307 0.00961 0.11219 -0.01419 0.02133 -0.03643 -0.05096 -0.00884 -0.02078 -0.05877 -0.01165 0.00519 -0.00954 0.01068 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13257 0.85908 0.98246 0.85962 1.27978 1.07921 1.00331 0.39624 0.23269 0.35371 1.13255 0.85915 0.97901 0.85163 1.02302 1.30231 1.04797 0.20824 0.43424 0.37681 1.13277 0.85884 0.98883 0.93939 1.30034 0.92140 1.06367 0.42682 0.21797 0.38514 1.13280 0.85875 0.99797 0.93423 1.21785 1.03701 1.01920 0.35124 0.25255 0.35316 1.15922 0.83107 0.83366 0.72643 0.97498 0.98999 1.14718 0.09424 0.18370 0.46828 1.15914 0.83115 0.83378 0.70982 0.98665 0.99996 1.14116 0.05502 0.17883 0.44256 1.15965 0.83049 0.89365 0.64273 0.98895 0.95015 0.97474 0.17265 0.02780 0.31092 1.17425 0.81422 0.75749 0.35001 0.78925 0.91605 0.90779 -0.06499 -0.11944 0.24552 1.17452 0.81412 0.79355 0.20100 0.82725 0.90395 0.76283 0.09310 0.08101 0.15805 1.17442 0.81412 0.77151 0.50058 0.84778 1.00736 0.72510 0.04480 0.12643 0.17291 1.17446 0.81445 0.79568 0.12898 0.87470 0.84049 0.78972 0.04740 0.20373 0.15028 0.49870 0.18271 0.47837 0.14230 0.48228 0.14921 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.178670 -0.214907 -0.235148 -0.154769 -0.408738 -0.338076 0.048269 0.229863 0.190631 -0.185004 0.180113 0.318590 0.379332 0.368514 0.00000 -1.55937086e+00 1.46544813e+00 -4.80106143e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9635 3.7248 -0.0012 5.4391 -85.0234 -59.1217 -60.3733 -0.2685 -0.0022 -0.0039 -16.8506 9.0510 7.7995 -0.2685 -0.0022 -0.0039 18.4472 27.2082 -0.0028 -35.5388 -7.8889 -0.0057 3.9408 -2.3877 -0.0077 -0.0086 -1818.0098 -539.1312 -53.7947 -21.4783 -0.0013 -18.4268 -0.0193 0.0040 -0.0136 -322.0997 -241.6897 -103.5353 -0.0340 -0.0092 -2.5293 0 -618.6001421 2.978E-9 3.315E-4 -12.5279823,6.7292336,5.7987488,-0.1995942,-0.0016716,-0.0029259 C01 [X(C4H3N3O4)] -1.5593709 1.4654481 -0.0004801 @ -0.000020807 0.000163693 -0.000000057 -0.000113749 0.000114456 0.000001352 -0.000929418 -0.000070107 -0.000044868 -0.000339685 -0.000381621 -0.000043912 -0.000546580 0.000288239 0.000002885 0.000021771 0.000316711 0.000003216 0.000639898 0.000255330 0.000126154 0.001118719 0.000282146 -0.000030525 0.000183471 -0.000799704 -0.000005809 0.000284944 0.000084450 -0.000005557 -0.000271879 -0.000442798 -0.000004151 -0.000119464 0.000234210 -0.000000229 0.000114949 -0.000088220 0.000000407 -0.000022172 0.000043215 0.000001094 154.0605 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000069135 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0605 0 1 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9788.inp" -scrdir="/scratch/" chk=000069135-Freq.chk nprocshared=4 mem=3GB #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 000069135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 (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| 0.001117 0.000331 0.005052 0.001377 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.513938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.2165286062 116 276 116 40 40 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.677481 0.000000 4.359801 6.235373 0.000000 2.815252 6.395897 2.282522 0.000000 2.324131 2.355348 4.776754 4.300307 0.000000 4.116232 2.344880 4.057008 4.774238 2.347833 0.000000 3.072911 5.608372 1.301880 1.282857 3.806561 3.716229 0.000000 2.472466 4.141140 2.367164 2.374735 2.414713 2.406155 1.471915 0.000000 1.251766 3.714383 3.735682 2.884385 1.441940 2.869862 2.584558 1.480217 0.000000 3.681046 3.600324 2.689197 3.596239 2.722493 1.369521 2.432242 1.382317 2.491103 0.000000 3.654815 1.253064 5.026785 5.154643 1.396891 1.425502 4.357017 2.888499 2.568324 2.462698 0.000000 4.598242 4.467094 2.300532 3.886720 3.815483 2.123435 2.608363 2.142008 3.481168 1.093340 3.435734 0.000000 2.484906 2.569419 5.704079 4.942825 1.026164 3.275813 4.643929 3.339752 2.090298 3.748657 2.061251 4.841620 0.000000 5.137770 2.530217 4.638783 5.663019 3.264423 1.022962 4.523853 3.334224 3.892585 2.091686 2.078775 2.426508 4.107644 0.000000 C4H3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:10,8,9,11,6,5,7,1,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNNC3C3C3C3HHH/rB:;;;;;s3s4;s7;s1s5s8;s6s8;s2s5s6;s10;s5;s6;/rC:;;;;;;;;;;;;;; 2.2652740 0.8013706 0.5919578 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= 2628 NPrTT= 14101 LenC2= 2465 LenP2D= 9151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.01D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -618.171581348037 -618.153718083865 0.017863264172 -618.111443532812 0.042274551053 -615.852374066326 2.259069466486 -615.852283928892 0.000090137433 -615.759298167953 0.092985760939 -616.211860897295 -0.452562729342 -604.696994868336 11.514866028960 -615.207587090184 -10.510592221849 -618.439212151804 -3.231625061620 -617.723521864678 0.715690287126 -618.482736616515 -0.759214751837 -618.547222017376 -0.064485400861 -618.587855038214 -0.040633020838 -618.595216203083 -0.007361164870 -618.599657196006 -0.004440992923 -618.600108497247 -0.000451301241 -618.600137084891 -0.000028587644 -618.600141316618 -0.000004231728 -618.600142811692 -0.000001495074 -618.600143160720 -0.000000349028 -618.600143237023 -0.000000076303 -618.600143244389 -0.000000007366 -618.600143244591 -0.000000000201 -618.600143244603 -0.000000000012 -618.600143244603 0.000000000000 -618.600143245 26 6.161259741287e+02 -2.640500907796e+03 8.105582618163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24036778. IVT= 60526 IEndB= 60526 NGot= 402653184 MDV= 379564368 LenX= 379564368 LenY= 379550471 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24024375. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 4.03D+02 1.49D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 6.22D+02 7.05D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 1.46D+00 1.97D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 3.80D-03 8.89D-03. 41 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 2.07D-06 2.19D-04. 14 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 9.52D-11 1.24D-06. 2 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 2.91D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 225 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.009 9.559 90.838 -0.001 0.009 30.548 277.376 64.311 266.539 -0.001 0.062 43.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT334.100S Sat Jun 3 14:27:44 2017 -18.81512 -18.80996 -18.79672 -18.78652 -14.23059 -14.12140 -14.09241 -10.09474 -10.06586 -10.03348 -10.00937 -1.12482 -1.03458 -1.00111 -0.96772 -0.95044 -0.89274 -0.80823 -0.70016 -0.66343 -0.65258 -0.56421 -0.55269 -0.51377 -0.49317 -0.49194 -0.46556 -0.46435 -0.44196 -0.41366 -0.39948 -0.39663 -0.37295 -0.28568 -0.28540 -0.27959 -0.27627 -0.26949 -0.25555 -0.24118 -0.15580 -0.11150 -0.07247 -0.00974 0.02344 0.03849 0.05072 0.07566 0.09735 0.10159 0.11894 0.14723 0.16888 0.19035 0.20017 0.20677 0.24074 0.24790 0.26908 0.27429 0.28510 0.28880 0.29372 0.32749 0.35194 0.36635 0.40176 0.43094 0.45959 0.46330 0.47201 0.49474 0.50650 0.52417 0.52962 0.55363 0.56994 0.61484 0.66026 0.66291 0.70009 0.70637 0.70913 0.74205 0.74321 0.76670 0.77453 0.78177 0.79205 0.80621 0.82548 0.90519 0.92393 0.93137 0.95896 1.00550 1.12350 1.16393 1.25416 1.35153 1.38235 1.53072 1.59433 1.66758 1.73749 22.21729 22.33099 22.49265 22.58985 31.32412 31.37401 31.41239 41.43425 41.48297 41.51323 41.54549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.178673 -0.214906 -0.235146 -0.154765 -0.408717 -0.338060 0.048265 0.229869 0.190625 -0.185017 0.180091 0.318592 0.379329 0.368513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N N C C C C -0.178673 -0.214906 -0.235146 -0.154765 -0.029387 0.030453 0.048265 0.229869 0.190625 0.133575 0.180091 0.00000 -1.53488394e+00 -1.49106050e+00 4.79421538e-04 1.23009206e+02 9.55908985e+00 9.08380467e+01 -1.10092919e-03 8.55932980e-03 3.05480161e+01 -16.0535 -11.6724 -9.0035 -5.6126 -0.0011 -0.0010 -0.0010 83.3921 151.2629 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 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 -16.0520 83.3728 151.2624 211.9965 266.4525 331.3661 362.2087 412.5028 419.0325 518.0055 594.0504 604.4591 648.4450 668.9396 705.8699 738.4453 746.1198 772.3224 785.7150 930.9745 966.2731 1054.4840 1144.7707 1183.8513 1220.2217 1296.9702 1351.0274 1371.5189 1380.9341 1461.8083 1605.0488 1669.1995 1693.1478 3182.3637 3517.0485 3549.3528 14.8193 8.0410 8.3988 12.0514 8.5926 14.5459 12.8059 3.2424 12.1356 8.9347 7.8232 6.2397 4.2351 1.7618 2.0763 9.1942 3.5077 9.8051 2.2684 3.3756 1.3636 6.2408 4.5325 2.3973 5.7859 2.5262 3.5833 3.3528 1.9014 2.6786 6.3425 8.4633 5.8001 1.0944 1.0772 1.0793 0.0022 0.0329 0.1132 0.3191 0.3594 0.9410 0.9899 0.3251 1.2555 1.4125 1.6266 1.3432 1.0492 0.4645 0.6095 2.9539 1.1505 3.4459 0.8251 1.7238 0.7501 4.0885 3.4996 1.9795 5.0758 2.5037 3.8536 3.7159 2.1364 3.3724 9.6269 13.8934 9.7967 6.5303 7.8506 8.0108 0.6041 6.8835 4.6395 2.5330 0.0000 5.7656 12.4185 13.8082 8.2941 5.5290 23.9980 5.9169 1.1560 76.7445 0.8207 3.4534 33.9471 17.7542 177.4943 6.1456 10.1823 9.4047 23.5095 220.1180 240.0348 74.8367 93.2028 32.0191 47.6708 63.6966 38.3662 359.5550 702.4503 6.5553 71.3264 124.2374 8 8 8 8 7 7 7 6 6 6 6 1 1 1 0.00 0.00 0.36 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