Gaussian 09 GINC-KIMIK2066 CBGUSER 000037879 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 165.53339999999997 0 1 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14527.inp" -scrdir="/scratch/" chk=000037879.chk nprocshared=4 mem=3GB #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 000037879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 8 11 17 11 6 15 16 7 8 11 7 9 12 10 10 13 14 1.7268 1.3599 0.9811 1.2333 1.4103 1.0113 1.0113 1.3949 1.3948 1.458 1.395 1.3948 1.0882 1.3948 1.3949 1.087 1.0871 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 11 6 6 15 7 7 8 4 4 7 5 5 6 1 1 5 6 6 10 8 8 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 15 16 16 8 11 11 7 9 9 6 12 12 5 10 10 10 13 13 9 14 14 3 5 5 111.8575 120.03 120.0447 119.9253 120.0038 118.0865 121.9097 120.0203 119.9796 120.0002 119.996 120.2377 119.7658 121.4613 118.541 119.9977 119.9976 120.6982 119.3041 120.0047 120.9165 119.0788 122.3792 112.3368 125.2839 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 17 17 15 15 16 16 8 8 11 11 7 7 11 11 7 7 8 8 4 4 9 9 4 4 7 7 1 1 5 5 6 6 13 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 3 5 7 9 7 9 6 12 6 12 1 10 1 10 2 3 2 3 5 12 5 12 10 13 10 13 9 14 9 14 8 14 8 14 -0.0447 -179.9898 -179.9543 0.0572 -0.0497 179.9618 0.0007 179.7419 -179.973 -0.2317 -179.9945 -0.0051 -0.0219 179.9675 -60.092 119.9648 119.9349 -60.0083 -179.9939 0.2636 -0.0054 -179.7479 -179.9969 -0.0112 0.0145 -179.9997 -179.996 -0.0054 0.0142 -179.9951 -0.0189 179.9902 179.9952 0.0043 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 86 102 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3183 LenP2D= 11160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.76D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.01509 0.01555 0.01691 0.01948 0.01971 0.02154 0.02156 0.02157 0.02160 0.02166 0.02191 0.02218 0.06672 0.14041 0.15607 0.16000 0.16004 0.16033 0.16087 0.18700 0.22619 0.23020 0.24107 0.24950 0.25032 0.27080 0.28276 0.34861 0.35158 0.35190 0.37062 0.38787 0.42247 0.43192 0.43484 0.45313 0.45756 0.45763 0.46308 0.47084 0.50797 0.51297 0.52215 0.90629 RFO step: Lambda=-3.42139066D-08. 1 2 0.00067362 0.00000053 0.00000044 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.43462 2.67478 1.87918 2.36405 2.63360 1.91884 1.91917 2.68499 2.68942 2.81821 2.68045 2.69406 2.06613 2.66533 2.65564 2.07166 2.06732 1.87816 2.11097 2.10903 2.06318 2.06626 2.06824 2.14868 2.10857 2.11075 2.06386 2.12930 2.05352 2.10037 2.15768 2.02875 2.09675 2.10020 2.09716 2.08583 2.11001 2.07922 2.09396 2.09875 1.94807 2.23637 -0.00030 3.14118 -3.14127 0.00032 -0.00106 3.14053 0.00035 -3.14130 -3.14084 0.00070 3.14099 -0.00021 -0.00103 3.14096 -0.00118 3.14029 3.14084 -0.00088 3.14133 -0.00020 -0.00027 3.14139 -3.14156 0.00014 0.00004 -3.14145 -3.14124 0.00029 -0.00001 3.14152 0.00010 -3.14143 3.14158 0.00006 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 -0.00005 -0.00003 0.00006 -0.00001 0.00000 0.00004 -0.00005 -0.00008 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00013 -0.00013 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00008 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00005 -0.00007 -0.00024 -0.00015 -0.00009 -0.00010 0.00009 0.00008 0.00008 0.00004 0.00021 0.00017 -0.00018 -0.00011 -0.00032 -0.00024 -0.00208 -0.00199 -0.00195 -0.00185 -0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00014 0.00010 0.00007 0.00003 0.00001 0.00004 0.00001 0.00005 0.00008 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00008 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00007 0.00002 0.00005 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00019 0.00008 0.00002 -0.00002 -0.00002 -0.00006 -0.00007 -0.00011 -0.00010 -0.00014 0.00000 -0.00001 0.00004 0.00003 0.00032 0.00020 0.00029 0.00016 0.00009 0.00013 0.00012 0.00017 -0.00006 -0.00009 -0.00010 -0.00013 0.00002 0.00006 0.00003 0.00007 0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00004 -0.00004 -0.00002 0.00010 -0.00001 -0.00001 0.00004 -0.00007 -0.00014 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00003 -0.00004 -0.00006 0.00010 -0.00001 0.00012 -0.00012 -0.00004 -0.00003 0.00007 -0.00005 0.00001 0.00004 -0.00014 0.00008 0.00006 -0.00003 0.00003 0.00000 -0.00005 0.00007 -0.00001 0.00004 0.00003 -0.00006 -0.00005 -0.00008 -0.00007 -0.00012 0.00007 0.00002 0.00001 -0.00007 0.00010 0.00002 -0.00018 -0.00012 -0.00028 -0.00021 -0.00176 -0.00179 -0.00166 -0.00169 0.00007 0.00015 0.00011 0.00019 -0.00009 -0.00012 -0.00013 -0.00017 0.00016 0.00016 0.00010 0.00010 0.00003 0.00003 0.00006 0.00006 3.43460 2.67482 1.87915 2.36404 2.63370 1.91883 1.91916 2.68503 2.68935 2.81807 2.68039 2.69401 2.06612 2.66532 2.65569 2.07164 2.06730 1.87819 2.11093 2.10898 2.06327 2.06625 2.06837 2.14857 2.10853 2.11072 2.06394 2.12925 2.05353 2.10041 2.15754 2.02883 2.09681 2.10017 2.09719 2.08583 2.10996 2.07928 2.09394 2.09879 1.94809 2.23630 -0.00034 3.14110 -3.14135 0.00020 -0.00100 3.14055 0.00036 -3.14137 -3.14073 0.00072 3.14081 -0.00033 -0.00130 3.14074 -0.00293 3.13850 3.13918 -0.00257 3.14140 -0.00005 -0.00015 3.14158 3.14154 0.00002 -0.00010 3.14157 -3.14108 0.00045 0.00009 -3.14156 0.00013 -3.14140 -3.14154 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000017 0.004116 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.787035e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 8 11 17 11 6 15 16 7 8 11 7 9 12 10 10 13 14 1.8175 1.4154 0.9944 1.251 1.3936 1.0154 1.0156 1.4208 1.4232 1.4913 1.4184 1.4256 1.0933 1.4104 1.4053 1.0963 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 15 7 7 8 4 4 7 5 5 6 1 1 5 6 6 10 8 8 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 15 16 16 8 11 11 7 9 9 6 12 12 5 10 10 10 13 13 9 14 14 3 5 5 107.6106 120.9499 120.8387 118.2114 118.3879 118.5016 123.1105 120.8122 120.9373 118.2505 121.9997 117.6582 120.3421 123.626 116.239 120.135 120.3323 120.1583 119.5094 120.8945 119.1305 119.975 120.2496 111.6161 128.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 16 16 8 8 11 11 7 7 11 11 7 7 8 8 4 4 9 9 4 4 7 7 1 1 5 5 6 6 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 11 11 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 3 5 7 9 7 9 6 12 6 12 1 10 1 10 2 3 2 3 5 12 5 12 10 13 10 13 9 14 9 14 8 14 8 -0.0169 179.9764 -179.9816 0.0186 -0.0609 179.9393 0.0202 -179.9831 -179.9566 0.04 179.9655 -0.0121 -0.0588 179.9636 -0.0673 179.9253 179.957 -0.0504 179.985 -0.0116 -0.0152 179.9882 180.0018 0.0081 0.002 180.0083 -179.9797 0.0166 -0.0005 -180.0042 0.0056 -179.9906 -180.0006 -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 0 165.53339999999997 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.025107 0.000000 3.203415 2.272983 0.000000 5.926453 5.174414 5.811576 0.000000 2.727908 2.341372 2.392497 3.705264 0.000000 4.516245 4.221249 4.663388 1.410262 2.416048 0.000000 4.018591 2.911706 3.429018 2.429646 1.394918 1.394951 0.000000 1.726799 3.438870 3.110972 4.200056 1.394809 2.789793 2.416021 0.000000 3.992071 4.915527 5.069647 2.429031 2.789736 1.394816 2.416011 2.416047 0.000000 2.688666 4.600623 4.434622 3.704857 2.415859 2.415959 2.789708 1.394818 1.394926 0.000000 3.075747 1.359863 1.233283 4.875738 1.457998 3.734098 2.446750 2.494219 4.247201 3.765240 0.000000 4.885909 2.789411 3.593807 2.655185 2.158414 2.153422 1.088180 3.403773 3.400591 3.877876 2.652038 0.000000 4.836085 5.972667 6.138968 2.669899 3.876671 2.162200 3.405743 3.396350 1.086993 2.147473 5.334193 4.304113 0.000000 2.839175 5.514743 5.203514 4.572008 3.407114 3.394821 3.876699 2.164577 2.145128 1.087091 4.654847 4.964841 2.455290 0.000000 6.485704 6.116297 6.698988 1.011299 4.517914 2.106907 3.342876 4.786739 2.634434 4.022090 5.779504 3.662512 2.443364 4.714345 0.000000 6.498220 5.103591 5.897316 1.011311 4.023127 2.107067 2.635548 4.787296 3.342494 4.517900 4.967238 2.427341 3.677050 5.457762 1.750973 0.000000 4.574161 0.981068 2.389156 6.077849 3.209141 5.164333 3.820153 4.251934 5.869442 5.491305 1.950667 3.575331 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0.08239 -0.00513 0.01088 -0.02566 0.03594 0.03915 -0.00152 -0.00298 -0.06306 0.00750 0.20769 -0.33603 1.25036 -0.43200 0.01585 0.24646 0.24918 -0.52098 -0.19944 -0.66323 0.07756 0.06632 -0.12312 0.09693 -0.46938 -0.58643 -0.25433 -0.55982 0.13970 -0.09378 0.28332 -0.10862 0.02089 -0.23140 0.30388 0.04240 -0.01919 -0.23147 0.12507 -0.01941 0.06032 0.36616 -0.03996 -0.28083 0.33784 0.06905 -0.09883 -0.13830 0.03634 -0.00576 -0.04735 0.05367 -0.02447 -0.27110 -0.23367 0.13669 -0.38691 0.05676 -1.21883 -0.61722 -0.47320 -0.36281 -0.39670 0.12445 0.35721 -0.88617 -0.91923 -0.82613 -0.09534 0.12175 -1.00611 -0.04649 -0.12338 0.05298 0.02482 0.01715 -0.00361 0.24045 -0.37099 -0.02140 -0.01281 0.00564 -0.06694 -0.04999 0.05020 -0.07169 0.05414 0.02675 -0.03451 -0.02656 -0.00524 -0.01418 -0.00779 -0.01423 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97447 1.00953 1.08934 0.91988 1.79151 1.79486 1.80253 0.22763 0.22750 0.22742 0.78710 0.82849 0.91979 0.69530 0.76551 0.95638 1.13230 0.85943 0.95342 0.86735 1.13261 1.15751 1.18377 0.33824 0.37173 0.39719 1.13252 0.85916 0.97726 0.85085 1.15326 1.13404 1.09696 0.29743 0.39647 0.31158 1.15902 0.83143 0.80904 0.75842 0.95557 0.96770 1.23263 0.20494 0.21718 0.57725 1.17423 0.81390 0.75964 0.32308 0.91303 0.92088 0.82533 -0.13354 -0.35729 0.19438 1.17440 0.81407 0.77111 0.26647 0.87987 0.91169 0.78906 -0.14492 -0.21403 0.17698 1.17425 0.81405 0.74533 0.54765 0.90826 0.93851 0.81733 0.12120 0.23575 0.25079 1.17428 0.81390 0.73770 0.70484 0.86237 0.88634 0.87195 0.08969 0.06243 0.26054 1.17428 0.81413 0.74786 0.52826 0.93796 0.90942 0.80769 0.19107 0.06539 0.25325 1.17436 0.81406 0.75501 0.48766 0.90703 0.95282 0.77003 -0.07193 0.16214 0.22698 1.17452 0.81384 0.80674 0.22900 0.91790 0.77985 0.79135 0.15746 0.17098 0.10948 0.51648 0.23580 0.51798 0.24867 0.51550 0.23036 0.49720 0.19554 0.49712 0.19461 0.47781 0.13751 -4.2073 2.5432 -1.0416 5.0253 -57.6369 -60.2486 -76.5459 3.1956 -6.1709 0.4713 7.1736 4.5618 -11.7354 3.1956 -6.1709 0.4713 -74.6148 61.8279 3.8115 -14.3328 41.5814 -18.7800 -5.2494 12.4451 1.9079 -7.9789 -1221.3956 -843.2752 -146.3730 89.4468 -65.3096 83.3796 -3.8156 7.7846 -8.1956 -308.1803 -300.4182 -187.2622 -22.6219 -10.6871 28.7324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.663470 0.000000 2.987396 2.313549 0.000000 6.057307 4.909820 6.134047 0.000000 2.862458 2.404736 2.468442 3.754120 0.000000 4.664012 4.106590 4.936341 1.393640 2.483275 0.000000 4.156735 2.691597 3.693107 2.445259 1.420836 1.418431 0.000000 1.817522 3.751669 3.048368 4.243178 1.423182 2.849543 2.442743 0.000000 4.081819 5.001087 5.226339 2.453063 2.846601 1.425634 2.441039 2.449418 0.000000 2.749441 4.853576 4.451831 3.732655 2.455657 2.455782 2.806955 1.410432 1.405306 0.000000 3.255062 1.415432 1.251003 4.946712 1.491333 3.825676 2.503017 2.562871 4.337021 3.843733 0.000000 5.018612 2.245296 3.912433 2.696534 2.157873 2.184996 1.093350 3.422930 3.440391 3.900088 2.662085 0.000000 4.913982 6.065027 6.307023 2.704212 3.942781 2.191943 3.440800 3.436670 1.096275 2.166656 5.433296 4.358430 0.000000 2.828180 5.843716 5.141994 4.619108 3.441320 3.447179 3.900918 2.165263 2.169768 1.093981 4.724505 4.993992 2.491879 0.000000 6.621243 5.909165 7.017370 1.015404 4.582083 2.104478 3.368447 4.846084 2.672053 4.067992 5.864686 3.708838 2.492029 4.784657 0.000000 6.650920 4.713905 6.280141 1.015579 4.078674 2.103502 2.663405 4.841149 3.375750 4.555014 5.041208 2.483205 3.716574 5.511227 1.742819 0.000000 5.125223 0.994421 2.350262 5.889480 3.253014 5.099309 3.682750 4.500127 5.955639 5.704209 1.960615 3.205853 7.030057 6.644896 6.893280 5.644220 0.000000 1.2726169 0.7924172 0.4883424 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3166 LenP2D= 11069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.04D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -934.684963845793 -934.654527908384 0.030435937409 -934.816551320635 -0.162023412251 -934.817285040926 -0.000733720291 -934.913898648227 -0.096613607301 -934.926041580640 -0.012142932412 -934.927010357144 -0.000968776504 -934.927143059658 -0.000132702515 -934.927152540347 -0.000009480689 -934.927153167329 -0.000000626982 -934.927196924565 -0.000043757236 -934.927197086622 -0.000000162057 -934.927196981634 0.000000104988 -934.927197107687 -0.000000126053 -934.927197111784 -0.000000004097 -934.927197111871 -0.000000000087 -934.927197111921 -0.000000000050 -934.927197111920 0.000000000000 -934.927197112 18 9.321343716551e+02 -3.534261347392e+03 1.002030502516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65526398e+00 1.00059129e+00 -4.09785608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.034301338 -0.027860120 -0.003319801 -0.009340170 0.017085401 -0.025102601 0.022731258 -0.004885553 0.020508123 0.011373201 -0.008363875 -0.000507240 -0.007715421 0.003917146 -0.003461112 -0.030918958 0.025452536 0.003402096 0.003610876 0.007965194 -0.000784327 -0.019660164 0.007331589 0.003672829 -0.003852550 -0.016057254 -0.001496755 -0.007889748 -0.004750973 -0.000212098 0.003591283 -0.006018081 0.006247917 0.002170317 0.004330221 -0.001026522 -0.005699652 -0.001552411 -0.000113495 0.001850457 -0.005009399 -0.000587150 -0.003772315 0.000956323 0.000125321 -0.002057191 0.003507856 0.000166011 0.011277439 0.003951400 0.002488805 0.034301338 0.011785532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.941487168028 -934.941516767680 -0.000029599652 -934.941516957317 -0.000000189637 -934.941516925630 0.000000031687 -934.941517047205 -0.000000121575 -934.941517051623 -0.000000004419 -934.941517051833 -0.000000000210 -934.941517051882 -0.000000000049 -934.941517051901 -0.000000000019 -934.941517052 9 9.314238461888e+02 -3.507902597641e+03 9.893950488185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 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 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 -100.695579 -18.806532 -18.763633 -14.022407 -10.038632 -9.968810 -9.967567 -9.943222 -9.924832 -9.923711 -9.918502 -9.174540 -7.000662 -6.986739 -6.985648 -1.012936 -0.931932 -0.857478 -0.805890 -0.752872 -0.711925 -0.664375 -0.610850 -0.571705 -0.540020 -0.498162 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0.13422 -0.16447 -0.31031 0.00001 -0.00524 -0.00246 -0.01838 -0.03233 0.07248 0.02700 0.05155 -0.04084 -0.00189 -0.01575 -0.00223 -0.01348 -0.00165 -0.00414 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97484 1.00974 1.09434 0.91841 1.79288 1.79226 1.80220 0.22786 0.22805 0.22781 0.79998 0.79111 0.91132 0.75249 0.74809 0.96931 1.13236 0.85939 0.95166 0.89442 1.12933 1.04182 1.27277 0.36178 0.28779 0.52584 1.13256 0.85911 0.97894 0.85648 1.10290 1.25391 1.01209 0.24759 0.40635 0.37302 1.15901 0.83143 0.80957 0.75673 0.96067 0.96900 1.22922 0.20230 0.21755 0.56727 1.17432 0.81396 0.75244 0.42827 0.89326 0.90546 0.81753 -0.12201 -0.29885 0.22710 1.17442 0.81411 0.76831 0.29324 0.88217 0.90074 0.78224 -0.13699 -0.21247 0.18484 1.17430 0.81404 0.74431 0.58829 0.89618 0.94615 0.79185 0.08090 0.23760 0.24640 1.17444 0.81392 0.73593 0.73847 0.84295 0.85651 0.84311 0.08648 0.00423 0.25287 1.17434 0.81414 0.74910 0.54185 0.93259 0.89853 0.79430 0.18293 0.06838 0.25816 1.17439 0.81409 0.75598 0.50031 0.89750 0.95140 0.76607 -0.08787 0.16209 0.23042 1.17464 0.81387 0.80480 0.24182 0.91852 0.78940 0.73133 0.12918 0.10930 0.17948 0.50956 0.21041 0.51380 0.25744 0.51145 0.23473 0.49485 0.19429 0.49411 0.19130 0.47227 0.14236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C H H H H H H -0.008520 -0.457168 -0.222949 -0.702746 0.408522 0.549409 -0.520024 -0.348906 -0.414327 -0.164385 0.107655 0.280036 0.228761 0.253818 0.310854 0.314596 0.385374 0.00000 -2.04276592e+00 1.16963401e+00 3.07118679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1922 2.9729 0.0781 5.9836 -60.2008 -61.7820 -73.7369 4.7295 -0.4035 -0.7384 5.0391 3.4579 -8.4970 4.7295 -0.4035 -0.7384 -99.7316 72.4273 9.1959 -14.6943 54.6135 4.6023 0.1213 18.0795 2.3435 -1.0034 -1328.0153 -998.5609 -79.8154 116.3575 17.0895 106.6394 6.3885 23.9359 12.9675 -321.5801 -287.0654 -205.2062 -3.1323 3.4602 34.7305 0 -934.9415171 4.784E-9 2.391E-5 3.7464588,2.5708744,-6.3173333,3.516238,-0.2999878,-0.5490143 C01 [X(C7H6Cl1N1O2)] -2.0427659 1.169634 0.0307119 @ 0.000013524 0.000021938 -0.000000489 0.000020025 0.000028958 -0.000001115 -0.000012602 -0.000008711 0.000003814 -0.000051913 0.000038076 -0.000002368 0.000061278 -0.000007953 0.000002965 0.000067563 -0.000054151 -0.000003194 -0.000053538 0.000012965 -0.000001913 -0.000013434 0.000029951 -0.000009171 -0.000029953 0.000031662 -0.000000418 0.000024608 -0.000022278 0.000002462 -0.000032481 -0.000048787 -0.000002632 0.000000553 -0.000004664 0.000008028 0.000007332 -0.000001884 0.000004228 -0.000001409 0.000006570 0.000003314 0.000007628 -0.000010722 -0.000000879 0.000010158 -0.000007182 -0.000000215 -0.000017336 -0.000003789 -0.000002417 165.53339999999997 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000037879 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53339999999997 0 1 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5320.inp" -scrdir="/scratch/" chk=000037879-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 000037879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000100 0.000029 0.003600 0.000729 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.080405e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.1421683664 130 300 130 44 44 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.663470 0.000000 2.987396 2.313549 0.000000 6.057307 4.909820 6.134047 0.000000 2.862459 2.404736 2.468442 3.754120 0.000000 4.664012 4.106590 4.936341 1.393640 2.483275 0.000000 4.156735 2.691597 3.693107 2.445259 1.420835 1.418431 0.000000 1.817522 3.751669 3.048368 4.243178 1.423182 2.849543 2.442744 0.000000 4.081820 5.001087 5.226339 2.453063 2.846601 1.425635 2.441040 2.449418 0.000000 2.749440 4.853576 4.451831 3.732656 2.455657 2.455783 2.806956 1.410432 1.405307 0.000000 3.255063 1.415431 1.251004 4.946711 1.491333 3.825675 2.503016 2.562870 4.337021 3.843733 0.000000 5.018612 2.245296 3.912434 2.696534 2.157872 2.184996 1.093349 3.422931 3.440392 3.900088 2.662084 0.000000 4.913982 6.065028 6.307024 2.704212 3.942782 2.191943 3.440801 3.436670 1.096275 2.166657 5.433296 4.358431 0.000000 2.828179 5.843716 5.141994 4.619109 3.441320 3.447180 3.900919 2.165263 2.169769 1.093981 4.724505 4.993993 2.491879 0.000000 6.621243 5.909165 7.017371 1.015405 4.582083 2.104478 3.368448 4.846085 2.672054 4.067993 5.864686 3.708839 2.492030 4.784658 0.000000 6.650920 4.713905 6.280142 1.015579 4.078673 2.103501 2.663405 4.841149 3.375750 4.555014 5.041207 2.483205 3.716574 5.511228 1.742819 0.000000 5.125223 0.994421 2.350263 5.889479 3.253014 5.099308 3.682749 4.500127 5.955638 5.704208 1.960614 3.205852 7.030057 6.644895 6.893280 5.644219 0.000000 C7H6ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:9,10,7,6,5,8,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5s6;s1s5;s6;s8s9;s2s3s5;s7;s9;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 1.2726168 0.7924172 0.4883424 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= 3403 NPrTT= 17268 LenC2= 3166 LenP2D= 11069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.04D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -934.711831836146 -934.666736402994 0.045095433152 -934.838413215592 -0.171676812598 -934.805181832363 0.033231383229 -934.925673174046 -0.120491341683 -934.939903077000 -0.014229902954 -934.941313068945 -0.001409991944 -934.941477999842 -0.000164930897 -934.941493566390 -0.000015566548 -934.941494664726 -0.000001098336 -934.941535057360 -0.000040392635 -934.941535179940 -0.000000122580 -934.941535112078 0.000000067862 -934.941535191802 -0.000000079725 -934.941535193733 -0.000000001931 -934.941535194171 -0.000000000437 -934.941535194203 -0.000000000032 -934.941535194223 -0.000000000020 -934.941535194 18 9.314237599781e+02 -3.507902327826e+03 9.893948642872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386122. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.01D-15 1.85D-09 XBig12= 3.76D+02 1.30D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.01D-15 1.85D-09 XBig12= 1.29D+02 2.89D+00. 51 vectors produced by pass 2 Test12= 7.01D-15 1.85D-09 XBig12= 1.21D+00 2.58D-01. 51 vectors produced by pass 3 Test12= 7.01D-15 1.85D-09 XBig12= 1.93D-03 5.83D-03. 44 vectors produced by pass 4 Test12= 7.01D-15 1.85D-09 XBig12= 3.32D-07 6.18D-05. 10 vectors produced by pass 5 Test12= 7.01D-15 1.85D-09 XBig12= 2.38D-11 6.45D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.85D-09 XBig12= 3.04D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.589 -3.949 115.752 0.005 -0.008 39.198 311.614 -26.047 237.186 0.040 -0.042 55.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT431.500S Sat May 6 15:27:50 2017 -100.69559 -18.80654 -18.76364 -14.02241 -10.03863 -9.96881 -9.96757 -9.94322 -9.92483 -9.92371 -9.91850 -9.17455 -7.00067 -6.98674 -6.98565 -1.01294 -0.93193 -0.85748 -0.80589 -0.75287 -0.71192 -0.66438 -0.61085 -0.57171 -0.54002 -0.49816 -0.48744 -0.44220 -0.43026 -0.41566 -0.40575 -0.39952 -0.39195 -0.35756 -0.35396 -0.33627 -0.32989 -0.31476 -0.27254 -0.26604 -0.25758 -0.24500 -0.22234 -0.18573 -0.09172 -0.03908 -0.01095 0.00434 0.04133 0.04886 0.09216 0.10234 0.11035 0.13838 0.14690 0.15681 0.16888 0.19560 0.20896 0.23713 0.25390 0.25484 0.25750 0.28694 0.28846 0.32883 0.32900 0.33930 0.35349 0.36294 0.36305 0.38348 0.38963 0.39849 0.40570 0.41546 0.42780 0.42793 0.45665 0.46269 0.49727 0.51468 0.52221 0.54931 0.59172 0.60994 0.63220 0.64443 0.65197 0.65599 0.68723 0.70889 0.74552 0.74960 0.78121 0.79331 0.80558 0.84186 0.88756 0.89716 0.92231 0.93196 0.96588 1.00642 1.06328 1.09997 1.11886 1.12500 1.14747 1.20546 1.32365 1.37349 1.45662 1.59335 1.72289 5.88661 5.91861 5.94203 8.85447 22.23204 22.48292 22.54523 22.57734 22.65628 22.67959 22.76290 31.47857 41.46144 41.54787 217.76118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C H H H H H H -0.008475 -0.457158 -0.222940 -0.702727 0.408647 0.549367 -0.520075 -0.349045 -0.414330 -0.164354 0.107625 0.280053 0.228772 0.253810 0.310854 0.314596 0.385381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N C C C C C C C -0.008475 -0.071776 -0.222940 -0.077278 0.408647 0.549367 -0.240022 -0.349045 -0.185558 0.089456 0.107625 0.00000 -2.30639233e+00 4.71317513e-01 6.61022000e-04 1.47589129e+02 -3.94874990e+00 1.15752404e+02 4.74473488e-03 -8.47926803e-03 3.91984590e+01 -8.0153 -0.0026 -0.0026 -0.0019 3.1115 7.2048 25.3583 98.4298 158.3266 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 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 25.3278 98.4291 158.3264 183.3068 236.5594 311.3271 335.3289 368.5985 373.4392 393.9709 405.9298 427.3750 499.8417 530.4693 596.4302 605.9043 640.3714 691.4743 707.0244 754.7233 820.1576 907.6739 912.2305 947.2701 984.3620 1033.4660 1051.8854 1137.4266 1158.5609 1258.7746 1286.8967 1335.3986 1392.6883 1420.9014 1480.1887 1576.7542 1623.1990 1646.6392 1655.3206 3132.7931 3167.9949 3170.7682 3534.4003 3569.5695 3709.1363 13.2294 5.1561 4.8592 9.5802 6.4146 4.7569 15.4293 1.1019 4.1413 1.2130 8.3603 2.7210 4.6372 2.6325 1.3776 4.9676 7.0610 3.3153 6.0565 5.2836 1.4675 1.6791 4.5841 1.3546 4.4169 2.3041 2.1363 1.6527 1.2768 1.4806 1.9250 2.9263 8.4856 3.5118 3.4684 7.4138 4.1414 1.3494 6.5148 1.0897 1.0936 1.0934 1.0641 1.0452 1.1041 0.0050 0.0294 0.0718 0.1897 0.2115 0.2716 1.0222 0.0882 0.3403 0.1109 0.8117 0.2928 0.6826 0.4365 0.2887 1.0745 1.7060 0.9339 1.7838 1.7732 0.5816 0.8151 2.2476 0.7161 2.5216 1.4499 1.3927 1.2597 1.0097 1.3822 1.8784 3.0746 9.6970 4.1774 4.4773 10.8598 6.4290 2.1558 10.5175 6.3009 6.4665 6.4768 7.8321 7.8462 8.9495 0.6219 0.1808 4.6757 0.6250 1.1021 1.5274 1.8381 82.2364 2.3823 238.1088 5.2815 15.8796 13.0724 1.8975 158.1649 44.3804 25.7953 10.4687 3.3627 14.1621 44.8482 30.5257 24.5245 0.1941 193.5914 53.3097 21.7643 105.1338 55.9490 3.6223 43.1103 74.2447 8.5805 18.1111 148.6875 33.3445 88.4327 353.3788 94.5571 14.2214 2.8360 7.9247 42.6784 81.8515 24.2201 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.55 0.00 0.00 -0.66 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.42 0.00 0.00 0.18 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.27 0.00 0.00 -0.30 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 -0.42 0.00 0.00 -0.45 0.00 0.00 0.21 0.00 0.00 0.47 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 -0.29 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 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