Gaussian 09 GINC-KIMIK2031 CBGUSER 000253255 EM64L-G09RevD.01 15-Feb-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 217.56819999999988 0 1 AuxInfo=1/0/N:15,9,10,11,12,7,8,14,13,1,4,6,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:25ClO1O1NNN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s8;s8;s9;s10;s2s4s5;s1s11s12;s5;s7;s7;s4;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27544.inp" -scrdir="/scratch/" chk=000253255.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 000253255 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 15 15 15 14 13 6 7 13 18 6 13 15 8 16 17 9 10 11 19 12 20 14 21 14 22 23 24 25 1.7254 1.2182 1.1924 1.486 1.395 1.0213 1.3508 1.4652 1.4903 1.5096 1.1207 1.1147 1.4044 1.4016 1.3957 1.0953 1.3981 1.0896 1.3978 1.0903 1.3964 1.0899 1.1063 1.1038 1.1027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 13 6 6 13 3 4 4 4 8 8 16 7 7 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 4 1 1 11 5 5 5 23 23 24 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 18 18 13 15 15 5 8 16 17 16 17 17 9 10 10 11 19 19 12 20 20 14 21 21 14 22 22 4 5 5 11 12 12 23 24 25 24 25 25 118.2065 116.0878 120.8199 120.5135 123.1949 116.2858 118.5962 111.7674 109.0953 107.4925 110.2171 111.7994 106.2656 119.391 120.4934 120.1157 120.2477 119.7056 120.0463 120.1888 120.3983 119.4128 118.6555 120.7002 120.6442 118.7029 120.669 120.6281 123.9756 119.0836 116.8166 118.96 118.9509 122.0891 110.7019 110.2213 110.3673 108.6649 108.3456 108.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 13 18 18 18 7 7 18 18 13 15 6 6 15 15 6 6 6 13 13 13 4 4 16 16 17 17 7 7 10 10 7 7 9 9 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 13 13 13 13 6 6 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 8 16 17 8 16 17 2 5 2 5 3 3 2 4 2 4 23 24 25 23 24 25 9 10 9 10 9 10 11 19 11 19 12 20 12 20 14 21 14 21 14 22 14 22 1 12 1 12 1 11 1 11 84.9748 -37.1668 -151.9935 -70.5221 167.3363 52.5096 12.8864 -171.2132 167.1811 -16.9185 179.4298 0.3379 -169.397 14.4929 9.7554 -166.3547 156.7471 36.4956 -83.3052 -22.3803 -142.6318 97.5674 -78.0847 101.9199 43.4111 -136.5843 161.3649 -18.6304 -179.8572 0.3719 0.1382 -179.6327 179.7739 -0.0897 -0.2215 179.9149 0.0167 179.9732 179.7869 -0.2566 0.1469 -179.8752 -179.9882 -0.0103 179.9078 -0.0918 -0.0488 179.9516 -179.9894 0.0101 0.0327 -179.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5797 LenP2D= 19267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.53D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00153 0.00164 0.00605 0.00881 0.01088 0.01495 0.01900 0.02053 0.02079 0.02113 0.02118 0.02127 0.02130 0.02162 0.02244 0.04061 0.05223 0.05359 0.06279 0.07396 0.07438 0.10125 0.13627 0.15023 0.15346 0.15800 0.15913 0.15978 0.16011 0.16130 0.16848 0.21186 0.21528 0.21877 0.22298 0.23242 0.23865 0.24230 0.24858 0.25080 0.26159 0.29493 0.31337 0.31905 0.32199 0.32241 0.33193 0.33279 0.33403 0.33907 0.34262 0.34791 0.34829 0.34916 0.35536 0.40074 0.41752 0.41897 0.42427 0.44122 0.44457 0.45807 0.46057 0.48076 0.49059 0.57674 0.88251 0.96695 RFO step: Lambda=-9.12788708D-09. 1 2 0.00129675 0.00000074 0.00000049 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.44682 2.38428 2.41701 2.78055 2.59148 1.93692 2.63445 2.75682 2.78191 2.88224 2.08951 2.09246 2.68011 2.67517 2.66682 2.07080 2.67199 2.07231 2.66341 2.06694 2.65881 2.06666 2.07649 2.08541 2.08553 2.12552 2.10425 2.05330 2.03933 2.13200 2.11184 1.99343 1.97010 1.85324 1.91527 1.93518 1.91579 1.87090 2.10785 2.10093 2.07410 2.11086 2.08973 2.08260 2.11325 2.09290 2.07703 2.07239 2.10999 2.10079 2.06984 2.11004 2.10329 2.20295 2.09276 1.98747 2.07791 2.07936 2.12591 1.87453 1.91919 1.91876 1.93244 1.93201 1.88719 2.19454 0.07077 -1.94578 -0.96410 -3.08787 1.17876 -0.01976 3.12724 3.13841 0.00222 -3.13982 -0.00332 -3.14126 -0.00470 0.00536 -3.14127 -3.14086 1.03828 -1.03760 -0.00457 -2.10861 2.09870 -0.86619 2.30224 1.21063 -1.90413 -3.00877 0.15967 -3.11291 0.02770 0.00225 -3.14032 3.10997 -0.03247 -0.00530 3.13545 0.00149 3.13982 -3.13912 -0.00080 0.00449 3.14076 -3.13626 0.00000 -3.14125 -0.00234 0.00360 -3.14069 3.13829 -0.00061 0.00201 -3.13689 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00007 0.00002 -0.00009 0.00007 0.00000 -0.00003 0.00007 0.00006 0.00003 -0.00005 -0.00008 0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00143 0.00136 0.00139 0.00093 0.00086 0.00089 -0.00019 -0.00022 0.00030 0.00027 -0.00003 0.00001 -0.00009 -0.00007 -0.00013 -0.00011 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00089 0.00092 0.00098 0.00101 0.00086 0.00089 -0.00003 -0.00002 -0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00003 0.00006 0.00006 0.00004 0.00005 0.00006 0.00005 0.00004 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00010 -0.00007 -0.00009 -0.00006 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00019 -0.00020 -0.00021 -0.00001 -0.00002 -0.00003 0.00003 0.00007 -0.00014 -0.00011 -0.00003 -0.00003 0.00008 0.00005 0.00008 0.00005 0.00028 0.00031 0.00032 0.00028 0.00031 0.00032 0.00027 0.00030 0.00026 0.00029 0.00030 0.00033 0.00000 -0.00007 -0.00003 -0.00010 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00008 0.00008 0.00003 0.00004 0.00000 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00011 -0.00004 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00009 0.00001 -0.00009 0.00008 -0.00001 -0.00002 0.00005 0.00004 0.00004 -0.00005 -0.00006 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00001 0.00007 -0.00005 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00124 0.00117 0.00119 0.00092 0.00085 0.00087 -0.00016 -0.00015 0.00016 0.00016 -0.00006 -0.00002 -0.00001 -0.00002 -0.00006 -0.00006 0.00026 0.00028 0.00031 0.00030 0.00032 0.00036 0.00116 0.00122 0.00124 0.00130 0.00116 0.00122 -0.00003 -0.00009 -0.00009 -0.00015 -0.00005 0.00001 0.00001 0.00006 0.00007 0.00007 0.00013 0.00013 0.00009 0.00009 0.00004 0.00004 0.00008 0.00004 0.00007 0.00003 -0.00015 -0.00011 -0.00016 -0.00011 3.44677 2.38427 2.41704 2.78058 2.59146 1.93691 2.63457 2.75678 2.78186 2.88222 2.08953 2.09247 2.68010 2.67520 2.66685 2.07080 2.67196 2.07231 2.66338 2.06695 2.65884 2.06666 2.07649 2.08542 2.08553 2.12547 2.10419 2.05339 2.03934 2.13191 2.11192 1.99342 1.97008 1.85329 1.91531 1.93522 1.91574 1.87084 2.10790 2.10088 2.07410 2.11085 2.08973 2.08261 2.11325 2.09287 2.07707 2.07241 2.10995 2.10082 2.06986 2.11005 2.10327 2.20291 2.09279 1.98747 2.07798 2.07931 2.12589 1.87455 1.91922 1.91877 1.93241 1.93204 1.88714 2.19578 0.07194 -1.94459 -0.96318 -3.08703 1.17963 -0.01991 3.12709 3.13857 0.00239 -3.13988 -0.00334 -3.14127 -0.00472 0.00530 -3.14133 -3.14060 1.03856 -1.03728 -0.00426 -2.10829 2.09906 -0.86503 2.30346 1.21187 -1.90283 -3.00761 0.16089 -3.11294 0.02761 0.00216 -3.14047 3.10992 -0.03247 -0.00529 3.13551 0.00156 3.13989 -3.13900 -0.00067 0.00458 3.14085 -3.13623 0.00004 -3.14117 -0.00231 0.00367 -3.14065 3.13814 -0.00072 0.00185 -3.13701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.003989 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.013839e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 15 15 15 14 13 6 7 13 18 6 13 15 8 16 17 9 10 11 19 12 20 14 21 14 22 23 24 25 1.824 1.2617 1.279 1.4714 1.3714 1.025 1.3941 1.4588 1.4721 1.5252 1.1057 1.1073 1.4183 1.4156 1.4112 1.0958 1.414 1.0966 1.4094 1.0938 1.407 1.0936 1.0988 1.1036 1.1036 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 13 6 6 13 3 4 4 4 8 8 16 7 7 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 4 1 1 11 5 5 5 23 23 24 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 18 18 13 15 15 5 8 16 17 16 17 17 9 10 10 11 19 19 12 20 20 14 21 21 14 22 22 4 5 5 11 12 12 23 24 25 24 25 25 121.7831 120.5644 117.6456 116.8452 122.1544 120.9998 114.2153 112.8784 106.1828 109.737 110.8778 109.7665 107.1945 120.7712 120.3744 118.837 120.9434 119.7325 119.324 121.0805 119.9143 119.0051 118.7394 120.8937 120.3666 118.593 120.8964 120.5099 126.2197 119.9061 113.8735 119.0556 119.1383 121.8059 107.4028 109.9617 109.937 110.7209 110.6959 108.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 13 18 18 18 7 7 18 18 13 15 6 6 15 15 6 6 6 13 13 13 4 4 16 16 17 17 7 7 10 10 7 7 9 9 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 7 7 13 13 13 13 6 6 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 8 16 17 8 16 17 2 5 2 5 3 3 2 4 2 4 23 24 25 23 24 25 9 10 9 10 9 10 11 19 11 19 12 20 12 20 14 21 14 21 14 22 14 22 1 12 1 12 1 11 1 125.7381 4.055 -111.4851 -55.2389 -176.922 67.5379 -1.1321 179.1777 179.8176 0.1274 -179.8985 -0.19 -179.981 -0.2693 0.3069 -179.9814 -179.9582 59.4891 -59.4498 -0.2616 -120.8144 120.2467 -49.6292 131.9085 69.3639 -109.0983 -172.3896 9.1482 -178.3566 1.5872 0.129 -179.9273 178.188 -1.8605 -0.3038 179.6478 0.0856 179.8984 -179.8584 -0.0456 0.2574 179.9521 -179.6946 0.0001 -179.9801 -0.1343 0.206 -179.9481 179.811 -0.0348 0.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 217.56819999999988 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AuxInfo=1/0/N:15,9,10,11,12,7,8,14,13,1,4,6,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:25ClO1O1NNN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s8;s8;s9;s10;s2s4s5;s1s11s12;s5;s7;s7;s4;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.365381 0.000000 9.550054 4.599382 0.000000 6.893271 2.348884 3.921693 0.000000 8.760219 2.357022 2.245465 2.372380 0.000000 8.562931 3.584513 1.279024 2.643431 1.394093 0.000000 6.167054 2.901317 5.385222 1.471405 3.764402 4.106225 0.000000 4.642201 4.071012 6.086799 2.497260 4.737078 4.852918 1.525216 0.000000 4.106409 4.284042 6.068624 3.025094 4.808497 4.936777 2.559514 1.418255 0.000000 4.106933 5.356908 7.167474 3.668061 5.993524 5.956600 2.552227 1.415639 2.439717 0.000000 2.794698 5.661215 7.122696 4.379772 6.089267 6.079296 3.860627 2.461964 1.411220 2.826839 0.000000 2.793858 6.520252 8.091262 4.853681 7.073871 6.943979 3.858894 2.463732 2.829815 1.413956 2.460958 0.000000 7.917047 1.261709 3.568618 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7.482640 3.948393 6.313548 6.266785 2.758294 2.180595 3.437026 1.096617 3.923421 2.169226 5.188954 3.416879 7.682334 3.420328 2.371395 4.104106 4.346116 0.000000 2.921571 6.143717 7.409434 5.075627 6.475738 6.475070 4.742653 3.456184 2.184714 3.920582 1.093780 3.447925 5.759224 2.177485 7.521460 5.039421 5.599875 5.168279 2.509551 5.017140 0.000000 2.923715 7.496615 8.991619 5.784084 8.048149 7.858277 4.738054 3.456935 3.923415 2.187086 3.449150 1.093628 7.022728 2.176691 9.425090 5.328129 4.726731 5.790867 5.019217 2.507341 4.346371 0.000000 10.106356 2.336649 3.770093 3.913017 2.083793 3.381258 4.978154 6.063837 6.030874 7.400873 7.326231 8.501812 2.560109 8.445502 1.098831 4.694041 5.591769 4.371818 5.177173 7.721917 7.595338 9.513406 0.000000 10.087282 3.612420 2.699785 4.368205 2.119953 2.817463 5.682405 6.498949 6.225447 7.841553 7.366312 8.789025 3.275608 8.558396 1.103552 5.677257 6.377056 4.459570 5.308682 8.288935 7.477069 9.820489 1.811999 0.000000 10.868272 3.609454 2.701532 4.365543 2.119690 2.816851 5.672855 6.797005 6.892403 8.032626 8.173300 9.166804 3.272002 9.205203 1.103614 5.686385 6.089740 4.457897 6.140856 8.249856 8.493384 10.123955 1.811777 1.787080 0.000000 1.2240890 0.1845843 0.1755311 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= 169 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5670 LenP2D= 18774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 170 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1122.39343642331 -1122.11856468870 0.274871734612 -1122.58981774636 -0.471253057657 -1122.68786289469 -0.098045148331 -1122.70919046744 -0.021327572758 -1122.72773180309 -0.018541335642 -1122.73046672819 -0.002734925107 -1122.73084614496 -0.000379416765 -1122.73086995222 -0.000023807258 -1122.73087274966 -0.000002797444 -1122.73103801965 -0.000165269993 -1122.73103832643 -0.000000306777 -1122.73103823022 0.000000096206 -1122.73103853984 -0.000000309616 -1122.73103859285 -0.000000053007 -1122.73103859492 -0.000000002069 -1122.73103859526 -0.000000000347 -1122.73103859531 -0.000000000046 -1122.73103859531 0.000000000004 -1122.73103860 19 1.119214654538e+03 -4.696339761539e+03 1.426474669438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50085101e-02 -1.33100109e-01 7.51671629e-01 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.037343913 0.004124509 -0.026980001 0.011544653 -0.059920750 -0.001272067 -0.093851372 0.034076582 -0.070404315 -0.001696133 -0.007766136 -0.008820406 -0.001671229 -0.047033269 -0.001419049 0.100848644 0.002309881 0.075540822 -0.006367342 -0.006342461 0.013990037 -0.006726752 -0.001177444 0.009919788 -0.005258949 -0.008637226 -0.002667756 0.000304524 0.003552057 0.003133661 -0.001439866 -0.005402219 -0.004530085 0.003183591 0.006921854 0.002362528 -0.009215970 0.066243553 0.011159812 -0.017800792 -0.001723478 0.012998865 -0.002773439 -0.003409720 -0.006283353 -0.002783783 0.010316316 -0.005217570 -0.000061468 -0.001387332 -0.006270336 -0.007928305 0.001041154 -0.003643878 0.000541161 -0.000129221 0.000738751 -0.000950906 0.002617283 0.003813076 0.001259883 -0.001373917 -0.001895594 0.002413418 0.001751893 -0.000339425 0.001662239 0.006834019 0.003606377 0.000649914 0.003363901 0.001754709 -0.001225633 0.001150171 0.000725408 0.100848644 0.024556043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.75660864217 -1122.75664098811 -0.000032345937 -1122.75664081332 0.000000174791 -1122.75664097711 -0.000000163786 -1122.75664128358 -0.000000306470 -1122.75664134526 -0.000000061685 -1122.75664134653 -0.000000001266 -1122.75664134677 -0.000000000240 -1122.75664134677 -0.000000000002 -1122.75664134678 -0.000000000015 -1122.75664135 10 1.118452209807e+03 -4.635791953420e+03 1.396594214119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709274 -18.808340 -18.766205 -14.137743 -14.096471 -14.049918 -10.058136 -9.977835 -9.959955 -9.947572 -9.938353 -9.932453 -9.932051 -9.931086 -9.929261 -9.188286 -7.014049 -7.000337 -6.999961 -1.072543 -0.992655 -0.899532 -0.869841 -0.819573 -0.774594 -0.716168 -0.702051 -0.699884 -0.656498 -0.613940 -0.576751 -0.553305 -0.547207 -0.504322 -0.478696 -0.467975 -0.459433 -0.449245 -0.431504 -0.424143 -0.406013 -0.401249 -0.396770 -0.382057 -0.380477 -0.372602 -0.370858 -0.358398 -0.353102 -0.335657 -0.328950 -0.296555 -0.275043 -0.262301 -0.252512 -0.251863 -0.244976 -0.226480 -0.212258 -0.128231 -0.063048 -0.059539 -0.021688 -0.017914 0.056984 0.063975 0.075759 0.082187 0.089291 0.096628 0.110607 0.120287 0.125812 0.130163 0.132672 0.145789 0.149623 0.159028 0.165642 0.181502 0.189447 0.195987 0.200040 0.215939 0.229151 0.250092 0.253601 0.270041 0.277233 0.289017 0.292083 0.303034 0.313394 0.318399 0.332395 0.335241 0.340807 0.347368 0.355481 0.372219 0.383254 0.392116 0.396289 0.404949 0.409172 0.414496 0.426669 0.439622 0.448416 0.461681 0.474070 0.488386 0.492357 0.507878 0.543616 0.577134 0.586474 0.591295 0.596449 0.602416 0.612272 0.619230 0.662784 0.676896 0.686513 0.696419 0.720702 0.733435 0.751584 0.774344 0.782729 0.797266 0.824209 0.850985 0.874946 0.883972 0.913228 0.933498 0.953993 0.963904 0.984019 0.995342 1.025332 1.040494 1.049133 1.063387 1.105639 1.117471 1.140283 1.161844 1.175894 1.209958 1.283451 1.348143 1.367247 1.423165 1.434488 1.640494 1.656371 5.868683 5.899720 5.903744 8.794627 22.264593 22.344871 22.491138 22.528011 22.550750 22.585907 22.634873 22.678954 22.755889 31.284799 31.431260 31.459695 41.476854 41.519156 217.695407 137.016897 29.116816 29.117656 22.048994 22.044137 22.045319 15.959393 15.956716 15.957529 15.956822 15.955559 15.954813 15.954851 15.954963 15.954713 21.398084 20.479074 20.497516 20.497596 2.451729 2.422680 2.397937 2.033418 1.858254 2.234481 1.773725 1.636059 1.993209 2.035627 1.873725 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2.810673 3.023894 2.707212 2.758224 3.092631 2.958819 2.933565 2.879230 2.678401 3.149449 2.820707 2.998946 2.889973 3.827780 3.167041 3.309889 5.133584 5.022655 16.519144 16.515267 16.580443 34.856501 57.407709 57.396700 57.409302 57.393757 57.407454 57.402861 57.386082 57.396539 57.382688 80.087474 80.063583 80.075336 105.845342 105.845755 561.911963 1.118452209807D+03 PT4629.200S 2018-02-15T07:09:36.000+01:00 Mulliken charges: 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H -0.008729 -0.252481 -0.203865 -0.340565 -0.168581 0.030703 -0.589358 0.498894 -0.344779 -0.403986 -0.221453 -0.205745 0.358132 -0.148045 -0.645063 0.259170 0.234208 0.326726 0.280804 0.241255 0.258095 0.256730 0.279027 0.255392 0.253514 0.00000 -14.04992 -10.05814 -9.97784 -9.95995 -9.94757 -9.93835 -9.93245 -9.93205 -9.93109 -9.92926 -9.18829 -7.01405 -7.00034 -6.99996 -1.07254 -0.99266 -0.89953 -0.86984 -0.81957 -0.77459 -0.71617 -0.70205 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0.21092 -0.05927 0.08425 0.07879 0.05771 -0.07883 -0.02668 -0.01858 0.17907 0.05175 0.13800 0.02861 -0.01540 0.00678 -0.94269 -0.34346 0.33773 -1.01299 0.89315 -0.61946 -0.03283 -0.11791 0.19793 0.43802 -0.52364 1.16230 0.64219 1.20109 -0.56963 0.06346 0.13858 0.42314 0.60535 0.04093 0.03934 -0.24223 0.36212 -0.14498 0.23355 0.02714 0.21050 -0.00066 0.00011 0.00311 -0.01101 -0.02686 -0.00874 0.01226 -0.18183 -0.02300 0.01082 -0.00803 -0.00014 0.00017 0.02526 0.02743 -0.02512 0.02380 -0.00129 -0.00214 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97458 1.01044 1.08810 0.92830 1.78628 1.80253 1.79871 0.22862 0.22769 0.22772 0.71332 0.91668 0.87096 0.64999 0.97274 0.88787 1.13253 0.85919 0.97461 0.85419 1.23747 1.03587 1.10582 0.43745 0.25466 0.37914 1.13274 0.85887 0.99177 0.93182 1.04251 1.28201 0.96761 0.28733 0.43735 0.30747 1.15911 0.83123 0.82321 0.69749 1.00346 1.02019 1.10284 0.19855 0.19159 0.34714 1.15942 0.83075 0.84860 0.71192 1.00936 0.95028 1.05306 0.21603 0.08415 0.29701 1.16041 0.82971 0.95296 0.84761 1.00270 0.88536 0.81911 0.15870 0.15651 0.15016 1.17426 0.81420 0.72710 0.70841 0.80464 0.98359 0.87085 0.04952 0.24237 0.14321 1.17440 0.81404 0.75627 0.38462 0.88488 0.81954 0.88058 -0.11009 0.04292 -0.15225 1.17439 0.81403 0.75272 0.55777 0.91017 0.81553 0.88610 0.13975 0.21441 0.08833 1.17440 0.81406 0.75271 0.55723 0.89565 0.81712 0.89794 0.09068 0.21131 0.21997 1.17438 0.81409 0.75420 0.52024 0.88831 0.81733 0.91018 -0.02119 0.16468 0.18413 1.17438 0.81410 0.75403 0.51922 0.91906 0.82530 0.87153 0.12148 0.19005 0.00963 1.17448 0.81445 0.79806 0.10439 0.83150 0.86195 0.80418 0.08411 0.06932 0.10724 1.17452 0.81400 0.75230 0.64256 0.77888 0.86622 0.88423 -0.00848 0.16174 0.04160 1.17421 0.81440 0.73502 0.70132 0.83286 0.90100 0.96854 0.11269 0.18178 0.20136 0.50340 0.22790 0.51324 0.25058 0.47984 0.17459 0.51337 0.23859 0.51473 0.24626 0.51118 0.23094 0.51129 0.23076 0.50121 0.22210 0.50531 0.23790 0.50527 0.23728 Mulliken charges: 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H -0.052366 -0.270929 -0.239467 -0.374823 -0.160578 0.036775 -0.518155 0.505103 -0.353197 -0.431082 -0.206338 -0.198775 0.350307 -0.107568 -0.623185 0.268702 0.236171 0.345571 0.248044 0.239012 0.257889 0.257957 0.276688 0.256795 0.257446 0.00000 -1.48201183e-01 -1.44381889e-02 6.17070876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3767 -0.0367 1.5684 1.6135 -103.0227 -100.0030 -92.8551 6.6221 2.2651 12.1727 -4.3958 -1.3761 5.7719 6.6221 2.2651 12.1727 -190.6249 2.1428 41.2369 -22.0361 -33.4576 45.0597 -17.9349 -4.7527 10.6295 -12.5646 -6478.0170 -557.5372 -721.8673 -85.5604 74.3749 -299.0822 70.7570 35.7357 79.8994 -1173.5336 -1227.0651 -216.4184 153.9977 27.9235 -72.6991 0 -1122.7566413 2.991E-9 1.209E-5 -3.268152,-1.0230815,4.2912335,4.9233393,1.6840625,9.0501195 C01 [X(C9H10Cl1N3O2)] -0.1482012 -0.0144382 0.6170709 @ -0.000008291 0.000010714 0.000012190 0.000009025 -0.000001223 -0.000000849 -0.000007274 0.000008412 -0.000006166 -0.000029790 0.000000706 -0.000019873 0.000006356 -0.000056309 0.000031266 0.000002237 0.000032498 -0.000011205 0.000013510 -0.000009932 0.000006651 -0.000010364 -0.000005382 0.000000775 -0.000011306 0.000001274 -0.000006414 0.000018147 0.000009155 0.000003601 0.000011889 0.000015672 0.000010735 -0.000011144 0.000003595 0.000018061 -0.000001354 0.000007125 -0.000009164 0.000009575 -0.000009931 -0.000023431 0.000005819 0.000014006 -0.000002369 0.000001221 -0.000006559 0.000000715 -0.000000145 -0.000006486 -0.000001721 0.000006037 -0.000001879 0.000006319 0.000002384 -0.000001864 0.000003089 -0.000005161 -0.000006944 0.000006652 -0.000002251 0.000005515 -0.000002497 0.000001307 -0.000004760 0.000005969 0.000002124 0.000000766 -0.000007969 -0.000000670 0.000002093 -0.000006608 -0.000001881 -0.000000263 -0.000007756 217.56819999999988 AuxInfo=1/0/N:15,9,10,11,12,7,8,14,13,1,4,6,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:25ClO1O1NNN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s8;s8;s9;s10;s2s4s5;s1s11s12;s5;s7;s7;s4;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253255 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.56819999999988 0 1 AuxInfo=1/0/N:15,9,10,11,12,7,8,14,13,1,4,6,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:25ClO1O1NNN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s8;s8;s9;s10;s2s4s5;s1s11s12;s5;s7;s7;s4;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28854.inp" -scrdir="/scratch/" chk=000253255-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 000253255 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000087 0.000030 0.057258 0.022221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.9889145136 178 412 178 59 59 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.56819999999988 AuxInfo=1/0/N:15,9,10,11,12,7,8,14,13,1,4,6,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:25ClO1O1NNN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s8;s8;s9;s10;s2s4s5;s1s11s12;s5;s7;s7;s4;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.365381 0.000000 9.550054 4.599382 0.000000 6.893271 2.348884 3.921693 0.000000 8.760218 2.357022 2.245465 2.372380 0.000000 8.562931 3.584513 1.279024 2.643431 1.394093 0.000000 6.167054 2.901317 5.385223 1.471405 3.764402 4.106225 0.000000 4.642202 4.071011 6.086798 2.497259 4.737078 4.852918 1.525216 0.000000 4.106409 4.284042 6.068624 3.025094 4.808496 4.936776 2.559514 1.418255 0.000000 4.106933 5.356907 7.167474 3.668060 5.993524 5.956599 2.552227 1.415639 2.439717 0.000000 2.794698 5.661215 7.122696 4.379771 6.089267 6.079295 3.860626 2.461964 1.411220 2.826838 0.000000 2.793858 6.520252 8.091261 4.853681 7.073870 6.943979 3.858894 2.463733 2.829816 1.413956 2.460958 0.000000 7.917046 1.261708 3.568618 1.371351 1.458847 2.430752 2.484194 3.607305 3.854322 4.889279 5.236331 6.048508 0.000000 1.823976 6.622723 8.050008 5.114858 7.090626 6.974257 4.343118 2.818227 2.427080 2.425503 1.409414 1.406980 6.166963 0.000000 9.995390 2.851073 2.703356 3.743518 1.472125 2.509004 5.027663 6.044043 5.997987 7.352839 7.257624 8.424441 2.550992 8.359440 0.000000 6.625790 2.398005 5.876758 2.072325 3.948970 4.621685 1.105722 2.179664 2.942825 3.213773 4.249117 4.444841 2.505260 4.834982 4.984431 0.000000 6.624069 3.571139 5.810759 2.119321 4.337923 4.560495 1.107283 2.166715 3.461239 2.627806 4.626982 4.039463 3.150851 4.831077 5.611097 1.781172 0.000000 6.863534 3.229511 3.396922 1.024973 2.474323 2.163962 2.179314 2.832769 3.292436 3.828045 4.494924 4.908387 2.058050 5.159249 3.945353 3.011951 2.600539 0.000000 4.964261 3.650852 5.484259 2.811157 4.127199 4.412911 2.765612 2.180330 1.095820 3.434647 2.169586 3.925627 3.282390 3.419801 5.173266 2.947760 3.825758 3.168555 0.000000 4.963044 5.639072 7.482640 3.948393 6.313547 6.266785 2.758294 2.180595 3.437027 1.096618 3.923421 2.169227 5.188953 3.416879 7.682333 3.420328 2.371394 4.104106 4.346115 0.000000 2.921571 6.143717 7.409434 5.075626 6.475737 6.475069 4.742653 3.456185 2.184714 3.920582 1.093780 3.447925 5.759223 2.177486 7.521459 5.039421 5.599875 5.168279 2.509551 5.017140 0.000000 2.923715 7.496615 8.991619 5.784084 8.048148 7.858277 4.738054 3.456935 3.923415 2.187086 3.449150 1.093628 7.022728 2.176690 9.425090 5.328128 4.726731 5.790867 5.019216 2.507341 4.346371 0.000000 10.106356 2.336649 3.770093 3.913017 2.083793 3.381257 4.978154 6.063837 6.030874 7.400873 7.326230 8.501812 2.560109 8.445502 1.098830 4.694041 5.591769 4.371818 5.177173 7.721917 7.595338 9.513406 0.000000 10.087282 3.612420 2.699786 4.368206 2.119953 2.817463 5.682405 6.498949 6.225446 7.841552 7.366311 8.789025 3.275608 8.558396 1.103552 5.677257 6.377056 4.459571 5.308683 8.288935 7.477069 9.820489 1.811998 0.000000 10.868272 3.609454 2.701532 4.365544 2.119691 2.816851 5.672856 6.797005 6.892403 8.032626 8.173300 9.166804 3.272002 9.205203 1.103614 5.686386 6.089740 4.457897 6.140857 8.249856 8.493384 10.123955 1.811777 1.787080 0.000000 C9H10ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.56819999999988 AuxInfo=1/0/N:15,9,10,11,12,7,8,14,13,1,4,6,5,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:25ClO1O1NNN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s8;s8;s9;s10;s2s4s5;s1s11s12;s5;s7;s7;s4;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2240890 0.1845843 0.1755312 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= 6555 NPrTT= 33240 LenC2= 5670 LenP2D= 18774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1122.40289697960 -1121.91009631610 0.492800663497 -1122.46168832502 -0.551592008921 -1122.71264873946 -0.250960414437 -1122.64196402010 0.070684719361 -1122.73868451282 -0.096720492716 -1122.75447825391 -0.015793741090 -1122.75631356163 -0.001835307725 -1122.75645681278 -0.000143251145 -1122.75646906502 -0.000012252246 -1122.75662109711 -0.000152032087 -1122.75662085408 0.000000243032 -1122.75662133324 -0.000000479163 -1122.75662142823 -0.000000094989 -1122.75662147335 -0.000000045117 -1122.75662147866 -0.000000005317 -1122.75662147920 -0.000000000536 -1122.75662147930 -0.000000000099 -1122.75662147932 -0.000000000016 -1122.75662148 19 1.118452251326e+03 -4.635792163937e+03 1.396594376618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 3.02D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 1.63D+02 2.66D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 1.08D+00 1.27D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 1.03D-03 3.54D-03. 62 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 1.80D-07 3.85D-05. 12 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 1.32D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 1.75D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.643 4.073 115.959 10.272 -5.878 103.506 304.481 8.273 250.008 22.710 10.150 221.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1105.700S 2018-02-15T07:14:32.000+01:00 -100.70927 -18.80834 -18.76619 -14.13774 -14.09647 -14.04991 -10.05814 -9.97783 -9.95996 -9.94758 -9.93836 -9.93245 -9.93205 -9.93109 -9.92926 -9.18829 -7.01405 -7.00034 -6.99996 -1.07254 -0.99265 -0.89953 -0.86984 -0.81957 -0.77459 -0.71617 -0.70205 -0.69989 -0.65650 -0.61394 -0.57675 -0.55330 -0.54721 -0.50432 -0.47869 -0.46797 -0.45943 -0.44924 -0.43150 -0.42414 -0.40601 -0.40125 -0.39677 -0.38206 -0.38048 -0.37260 -0.37086 -0.35839 -0.35310 -0.33566 -0.32895 -0.29655 -0.27504 -0.26230 -0.25250 -0.25186 -0.24497 -0.22648 -0.21225 -0.12823 -0.06305 -0.05953 -0.02169 -0.01792 0.05698 0.06398 0.07576 0.08220 0.08929 0.09663 0.11061 0.12029 0.12581 0.13016 0.13267 0.14579 0.14963 0.15907 0.16565 0.18151 0.18945 0.19599 0.20003 0.21597 0.22919 0.25008 0.25359 0.27005 0.27724 0.28902 0.29206 0.30305 0.31338 0.31843 0.33239 0.33524 0.34082 0.34736 0.35548 0.37224 0.38322 0.39214 0.39626 0.40496 0.40917 0.41449 0.42665 0.43962 0.44843 0.46170 0.47407 0.48838 0.49236 0.50785 0.54362 0.57713 0.58648 0.59129 0.59646 0.60241 0.61226 0.61923 0.66278 0.67688 0.68650 0.69639 0.72069 0.73343 0.75155 0.77434 0.78272 0.79727 0.82421 0.85099 0.87493 0.88397 0.91323 0.93350 0.95400 0.96389 0.98399 0.99534 1.02532 1.04051 1.04913 1.06339 1.10562 1.11745 1.14029 1.16185 1.17590 1.20996 1.28344 1.34815 1.36726 1.42317 1.43449 1.64051 1.65639 5.86867 5.89970 5.90374 8.79461 22.26459 22.34487 22.49114 22.52800 22.55075 22.58590 22.63487 22.67895 22.75589 31.28480 31.43126 31.45970 41.47686 41.51917 217.69541 1-A. Mulliken charges: 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 Cl O O N N N C C C C C C C C C H H H H H H H H H H -0.052361 -0.270958 -0.239456 -0.374740 -0.160695 0.036811 -0.518161 0.505104 -0.353295 -0.430980 -0.206256 -0.198847 0.350294 -0.107557 -0.623075 0.268725 0.236157 0.345550 0.248068 0.238986 0.257855 0.257968 0.276640 0.256788 0.257436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N N C C C C C C C C C -0.052361 -0.270958 -0.239456 -0.029190 -0.160695 0.036811 -0.013280 0.505104 -0.105227 -0.191994 0.051599 0.059121 0.350294 -0.107557 0.167789 0.00000 -1.57645326e-01 -5.85076358e-01 1.89440593e-01 1.92643239e+02 4.07321720e+00 1.15958724e+02 1.02721751e+01 -5.87758369e+00 1.03506114e+02 -7.6692 0.0005 0.0010 0.0021 3.4023 4.9641 15.4501 25.8488 33.0074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 14.3032 25.7630 32.9846 92.1939 100.8043 138.7288 152.1469 195.8331 199.4869 235.8898 275.5727 305.0847 321.7818 355.7496 390.6041 401.8101 409.4517 448.8203 479.1326 548.5722 626.4491 630.5896 701.0843 707.9236 723.0244 739.8537 796.0997 823.4646 831.5130 832.3207 911.5627 948.4358 968.3254 994.1566 1002.2775 1040.6628 1072.5633 1111.4399 1116.6119 1148.8835 1184.1665 1195.0777 1213.6129 1242.8539 1277.4939 1296.6808 1344.4451 1363.6677 1384.2490 1402.5090 1413.6873 1462.3175 1470.4472 1471.4766 1482.2803 1502.1547 1589.7119 1603.5882 1660.9131 2989.7222 3006.2353 3049.6084 3091.2055 3129.8766 3140.8433 3149.0224 3170.4410 3173.3910 3500.9110 5.0716 5.0367 7.8531 4.9423 7.6707 1.3670 2.6905 5.2987 6.9954 7.7078 4.2771 5.0021 3.8505 3.4865 6.4006 6.6688 3.0531 5.7602 4.2076 3.8666 6.8648 4.8794 4.9134 2.0112 1.8965 4.9647 3.5795 2.2567 1.6759 1.7214 2.4484 1.3627 1.3749 3.2966 3.7815 3.5066 2.7553 1.3492 1.3267 2.7717 1.1221 2.3533 2.7390 1.2149 3.5305 1.3018 1.7588 8.5281 5.0009 2.1895 1.1960 1.0433 1.2164 1.1809 1.7048 1.8911 7.2813 6.1582 9.6179 1.0622 1.0336 1.0996 1.1010 1.0900 1.0894 1.1010 1.0952 1.0963 1.0777 0.0006 0.0020 0.0050 0.0248 0.0459 0.0155 0.0367 0.1197 0.1640 0.2527 0.1914 0.2743 0.2349 0.2600 0.5754 0.6344 0.3016 0.6836 0.5691 0.6856 1.5873 1.1432 1.4229 0.5938 0.5841 1.6012 1.3366 0.9016 0.6827 0.7026 1.1987 0.7222 0.7596 1.9197 2.2381 2.2374 1.8675 0.9819 0.9746 2.1555 0.9270 1.9802 2.3769 1.1057 3.3947 1.2896 1.8730 9.3437 5.6458 2.5375 1.4082 1.3144 1.5496 1.5065 2.2069 2.5142 10.8417 9.3302 15.6323 5.5938 5.5035 6.0254 6.1985 6.2914 6.3319 6.4327 6.4861 6.5049 7.7822 0.0186 0.3200 0.1942 12.2189 0.4233 0.7688 0.6491 4.6736 7.7812 3.0486 3.8247 5.1720 10.8949 27.1275 3.8714 10.6806 0.1961 1.2360 7.4913 38.0186 0.4111 16.0383 0.6937 73.8124 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