Gaussian 09 GINC-KIMIK2034 CBGUSER 000129381 EM64L-G09RevD.01 5-Jul-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 197.5354999999999 0 1 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27106.inp" -scrdir="/scratch/" chk=000129381.chk nprocshared=4 mem=7GB #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 000129381 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 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 1 1 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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 13 13 13 8 25 12 7 9 12 17 7 11 12 9 10 14 15 16 18 19 20 13 21 22 23 24 1.7814 1.4261 0.9725 1.2352 1.2357 1.4452 1.3932 1.0134 1.4911 1.4575 1.4037 1.5249 1.5225 1.0957 1.0958 1.0953 1.094 1.0957 1.0953 1.5205 1.0971 1.0959 1.0945 1.0947 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 A41 8 9 9 12 7 7 11 4 2 2 2 9 9 10 5 5 5 8 8 15 8 8 8 18 18 19 6 6 6 13 13 21 3 3 5 1 1 1 11 11 23 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 25 12 17 17 11 12 12 6 9 10 14 10 14 14 8 15 16 15 16 16 18 19 20 19 20 20 13 21 22 21 22 22 5 6 6 11 23 24 23 24 24 107.4301 121.9898 117.1746 120.8348 118.4683 120.1644 121.367 113.6057 108.5923 108.7059 107.7733 111.1617 110.9116 109.6019 111.4283 106.0264 109.5425 110.4842 110.8326 108.3716 111.3234 111.0341 110.2952 108.791 108.6264 106.6236 111.0278 108.1842 110.3151 109.1386 111.7612 106.2294 121.9002 122.725 115.3748 111.4251 107.4439 107.5629 111.2329 111.17 107.8166 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 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 25 25 25 12 12 12 17 17 17 9 9 17 17 11 12 7 7 7 12 12 12 7 7 11 11 2 2 2 10 10 10 14 14 14 2 2 2 9 9 9 14 14 14 6 6 6 21 21 21 22 22 22 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 9 9 9 9 9 9 12 12 12 12 7 7 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 10 14 8 15 16 8 15 16 3 6 3 6 4 4 13 21 22 13 21 22 3 5 3 5 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 1 23 24 1 23 24 1 23 24 59.6192 -179.3152 -60.5984 -89.998 149.7457 33.0068 89.6659 -30.5904 -147.3293 0.0016 179.9064 -179.6502 0.2546 -0.1978 179.9964 90.201 -150.0644 -34.2604 -89.9957 29.7389 145.5429 179.7943 -0.1096 -0.0057 -179.9097 -59.5888 58.0058 178.1473 -179.1303 -61.5357 58.6057 58.66 176.2546 -63.604 179.4887 -59.1398 58.83 -61.0375 60.334 178.3038 61.9284 -176.7001 -58.7303 179.6402 -60.4961 59.6681 60.4765 -179.6598 -59.4956 -56.7215 63.1422 -176.6936 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= 5671 NPrTT= 28274 LenC2= 5027 LenP2D= 16661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.48D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00450 0.00493 0.00818 0.00929 0.01039 0.01186 0.01366 0.01625 0.01785 0.03559 0.04268 0.04543 0.04601 0.04679 0.04931 0.05154 0.05522 0.05626 0.05630 0.05770 0.05989 0.07280 0.09250 0.09527 0.12669 0.12847 0.15159 0.15536 0.15982 0.16000 0.16004 0.16025 0.16286 0.16382 0.17928 0.19704 0.21622 0.22256 0.22314 0.22596 0.23353 0.24961 0.25684 0.27158 0.29367 0.30021 0.30240 0.30374 0.33645 0.34042 0.34150 0.34158 0.34192 0.34210 0.34249 0.34256 0.34309 0.34517 0.36542 0.39651 0.39947 0.42215 0.45322 0.47250 0.52453 0.53571 0.80609 0.86263 RFO step: Lambda=-1.85874858D-06. 1 2 3 0.00154603 0.00000294 0.00000000 0.00000182 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A41 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 3.55916 2.79106 1.87351 2.38324 2.41152 2.78633 2.59029 1.93557 2.64769 2.79816 2.75954 2.92568 2.89033 2.09915 2.08750 2.08758 2.08756 2.08800 2.08346 2.90647 2.07999 2.08484 2.07743 2.07704 1.89973 2.11422 2.11284 2.05388 2.14848 2.03597 2.09874 2.00480 1.92537 1.85275 1.92179 1.94612 1.89428 1.92362 1.96815 1.88328 1.89608 1.90157 1.91003 1.90375 1.93623 1.92664 1.91891 1.90092 1.89568 1.88439 1.93560 1.88015 1.87582 1.92093 1.92295 1.92756 2.20210 2.08569 1.99538 1.88923 1.84897 1.84994 1.96379 1.95427 1.94970 1.19481 -2.97750 -0.89556 -1.53171 2.65045 0.58874 1.68347 -0.41755 -2.47926 0.02925 -3.10705 3.09966 -0.03664 -0.02960 3.11368 1.57760 -2.60245 -0.52527 -1.56574 0.53740 2.61458 -3.11021 0.02647 0.03302 -3.11348 -1.04420 1.04630 3.12646 -3.09834 -1.00785 1.07231 1.06272 -3.12997 -1.04981 3.13801 -1.03631 1.04082 -1.04774 1.06113 3.13826 1.05727 -3.11705 -1.03992 -3.12761 -1.09043 1.12267 1.07680 3.11399 -0.95610 -1.05295 0.98424 -3.08585 -0.00013 0.00005 0.00006 0.00011 -0.00002 -0.00012 -0.00011 -0.00004 0.00031 -0.00006 -0.00002 0.00002 0.00006 -0.00005 -0.00008 0.00001 0.00003 -0.00010 -0.00004 -0.00011 -0.00010 0.00001 -0.00008 -0.00003 0.00007 -0.00009 0.00004 0.00006 -0.00001 -0.00011 0.00012 0.00073 -0.00002 0.00010 -0.00003 -0.00005 0.00001 -0.00001 -0.00007 0.00000 0.00003 0.00001 0.00002 0.00000 0.00009 -0.00011 0.00001 0.00001 -0.00003 0.00004 0.00003 -0.00001 0.00004 -0.00002 -0.00005 0.00003 0.00009 0.00002 -0.00011 0.00003 0.00005 0.00004 -0.00011 -0.00005 0.00004 0.00004 0.00002 0.00005 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00006 -0.00005 0.00005 0.00008 0.00008 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00005 -0.00004 0.00005 -0.00005 0.00005 0.00002 0.00005 -0.00003 -0.00006 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00003 -0.00004 0.00002 0.00004 -0.00002 0.00016 0.00009 0.00003 0.00016 -0.00014 -0.00007 -0.00006 -0.00002 0.00002 -0.00019 -0.00020 -0.00005 0.00000 -0.00008 -0.00009 -0.00003 -0.00003 -0.00008 -0.00004 0.00004 -0.00009 -0.00003 -0.00008 -0.00007 -0.00014 -0.00006 0.00011 -0.00005 -0.00007 -0.00007 0.00014 0.00033 0.00011 0.00002 -0.00018 0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00005 0.00017 -0.00013 0.00008 0.00008 -0.00009 -0.00005 0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00011 -0.00011 -0.00015 0.00016 -0.00012 -0.00014 0.00024 -0.00006 -0.00006 -0.00008 -0.00006 0.00006 0.00018 -0.00122 -0.00111 -0.00117 -0.00038 -0.00055 -0.00061 -0.00048 -0.00064 -0.00070 -0.00042 0.00045 -0.00032 0.00055 -0.00008 0.00006 0.00015 0.00002 0.00028 0.00000 -0.00013 0.00013 0.00003 -0.00078 0.00017 -0.00064 0.00033 0.00038 0.00051 0.00022 0.00028 0.00040 0.00017 0.00023 0.00035 -0.00059 -0.00057 -0.00057 -0.00043 -0.00041 -0.00042 -0.00040 -0.00038 -0.00039 0.00016 0.00002 0.00026 0.00021 0.00006 0.00031 0.00018 0.00003 0.00028 -0.00116 -0.00021 0.00003 -0.00029 0.00014 -0.00021 -0.00008 -0.00003 0.00130 0.00028 0.00022 0.00016 0.00022 0.00009 0.00005 0.00008 0.00017 -0.00006 -0.00002 -0.00042 -0.00002 0.00014 0.00002 0.00014 0.00069 -0.00031 -0.00016 0.00046 0.00014 -0.00042 0.00028 0.00140 -0.00024 0.00082 0.00015 -0.00022 -0.00027 -0.00021 -0.00023 -0.00019 0.00028 -0.00042 0.00050 0.00004 0.00034 -0.00045 0.00015 -0.00006 0.00005 -0.00004 0.00007 -0.00002 0.00022 -0.00006 0.00005 -0.00026 0.00063 0.00058 -0.00122 0.00049 0.00072 0.00087 -0.00059 -0.00054 -0.00072 0.00505 0.00514 0.00544 0.00222 0.00301 0.00291 0.00239 0.00318 0.00307 -0.00060 0.00093 -0.00078 0.00075 0.00268 0.00202 -0.00204 -0.00208 -0.00228 -0.00135 -0.00139 -0.00159 0.00171 0.00029 0.00106 -0.00035 -0.00064 -0.00130 -0.00120 -0.00136 -0.00203 -0.00192 -0.00078 -0.00144 -0.00134 0.00237 0.00222 0.00198 0.00246 0.00231 0.00207 0.00183 0.00167 0.00144 -0.00073 0.00012 -0.00179 -0.00071 0.00014 -0.00177 -0.00038 0.00047 -0.00144 -0.00100 -0.00012 0.00006 -0.00012 0.00000 -0.00028 -0.00014 -0.00005 0.00133 0.00008 0.00001 0.00011 0.00021 0.00001 -0.00004 0.00005 0.00014 -0.00014 -0.00006 -0.00039 -0.00011 0.00011 -0.00006 0.00007 0.00055 -0.00037 -0.00005 0.00041 0.00007 -0.00049 0.00042 0.00173 -0.00014 0.00083 -0.00003 -0.00019 -0.00028 -0.00018 -0.00028 -0.00021 0.00024 -0.00025 0.00037 0.00013 0.00042 -0.00054 0.00010 -0.00004 0.00003 0.00003 0.00003 0.00001 0.00033 -0.00016 -0.00010 -0.00010 0.00052 0.00045 -0.00098 0.00043 0.00066 0.00080 -0.00066 -0.00048 -0.00054 0.00383 0.00402 0.00428 0.00184 0.00246 0.00230 0.00191 0.00253 0.00237 -0.00102 0.00138 -0.00110 0.00130 0.00260 0.00208 -0.00189 -0.00206 -0.00200 -0.00135 -0.00152 -0.00146 0.00174 -0.00049 0.00123 -0.00100 -0.00032 -0.00092 -0.00070 -0.00114 -0.00175 -0.00152 -0.00061 -0.00121 -0.00099 0.00178 0.00165 0.00141 0.00203 0.00189 0.00165 0.00143 0.00129 0.00105 -0.00057 0.00013 -0.00153 -0.00050 0.00020 -0.00146 -0.00020 0.00050 -0.00116 3.55816 2.79093 1.87356 2.38312 2.41151 2.78605 2.59016 1.93552 2.64901 2.79825 2.75955 2.92579 2.89054 2.09916 2.08746 2.08763 2.08770 2.08787 2.08340 2.90608 2.07988 2.08495 2.07736 2.07711 1.90028 2.11385 2.11279 2.05429 2.14855 2.03547 2.09916 2.00653 1.92523 1.85358 1.92176 1.94593 1.89400 1.92344 1.96787 1.88307 1.89632 1.90132 1.91040 1.90387 1.93664 1.92610 1.91901 1.90088 1.89571 1.88442 1.93564 1.88017 1.87615 1.92077 1.92285 1.92745 2.20262 2.08614 1.99440 1.88966 1.84963 1.85073 1.96313 1.95379 1.94915 1.19864 -2.97348 -0.89129 -1.52987 2.65292 0.59104 1.68538 -0.41501 -2.47689 0.02823 -3.10566 3.09855 -0.03534 -0.02699 3.11576 1.57571 -2.60452 -0.52727 -1.56709 0.53587 2.61312 -3.10847 0.02599 0.03425 -3.11448 -1.04451 1.04537 3.12576 -3.09949 -1.00960 1.07079 1.06212 -3.13118 -1.05079 3.13979 -1.03466 1.04223 -1.04571 1.06302 3.13991 1.05870 -3.11575 -1.03887 -3.12819 -1.09030 1.12114 1.07630 3.11419 -0.95756 -1.05315 0.98474 -3.08701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000090 0.006349 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.425693e-06 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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 13 13 13 8 25 12 7 9 12 17 7 11 12 9 10 14 15 16 18 19 20 13 21 22 23 24 1.8834 1.477 0.9914 1.2612 1.2761 1.4745 1.3707 1.0243 1.4011 1.4807 1.4603 1.5482 1.5295 1.1108 1.1047 1.1047 1.1047 1.1049 1.1025 1.538 1.1007 1.1032 1.0993 1.0991 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A41 8 9 9 12 7 7 11 4 2 2 2 9 9 10 5 5 5 8 8 15 8 8 8 18 18 19 6 6 6 13 13 21 3 3 5 1 1 1 11 11 23 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 25 12 17 17 11 12 12 6 9 10 14 10 14 14 8 15 16 15 16 16 18 19 20 19 20 20 13 21 22 21 22 22 5 6 6 11 23 24 23 24 24 108.8466 121.1357 121.0569 117.6789 123.0988 116.6523 120.2488 114.8667 110.3156 106.1545 110.1102 111.5044 108.534 110.2156 112.7667 107.9039 108.6376 108.9519 109.4365 109.0767 110.9377 110.3884 109.9453 108.9147 108.6144 107.9678 110.9019 107.7249 107.4763 110.0612 110.1768 110.4409 126.1713 119.5013 114.3267 108.2451 105.9382 105.9937 112.517 111.9714 111.7095 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 25 25 25 12 12 12 17 17 17 9 9 17 17 11 12 7 7 7 12 12 12 7 7 11 11 2 2 2 10 10 10 14 14 14 2 2 2 9 9 9 14 14 14 6 6 6 21 21 21 22 22 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 8 8 8 9 9 9 9 9 9 12 12 12 12 7 7 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 9 10 14 8 15 16 8 15 16 3 6 3 6 4 4 13 21 22 13 21 22 3 5 3 5 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 1 23 24 1 23 24 1 23 68.4578 -170.5983 -51.3119 -87.7607 151.8599 33.7323 96.4557 -23.9237 -142.0512 1.6758 -178.0207 177.5973 -2.0993 -1.6958 178.4007 90.3896 -149.1097 -30.0959 -89.7102 30.7905 149.8042 -178.2017 1.5169 1.8919 -178.3895 -59.8281 59.9484 179.1328 -177.522 -57.7455 61.4389 60.8895 -179.334 -60.1496 179.7946 -59.3762 59.6344 -60.0308 60.7983 179.8089 60.5773 -178.5936 -59.583 -179.1991 -62.4772 64.324 61.6963 178.4183 -54.7805 -60.3294 56.3926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 0 197.5354999999999 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.660080 0.000000 4.810317 4.393710 0.000000 4.613843 5.934120 4.601484 0.000000 6.161114 2.843139 2.299035 3.979207 0.000000 4.046116 4.750941 2.317562 2.286076 2.363803 0.000000 4.900466 4.813200 3.657608 1.235730 2.750193 1.491109 0.000000 8.115813 1.426058 3.476748 6.140779 2.454367 4.488309 4.949146 0.000000 7.274972 2.396982 2.817096 5.420300 1.445163 3.720154 4.187775 1.524875 0.000000 9.379728 2.396761 4.601423 7.626143 3.797170 5.922524 6.417202 1.522546 2.513894 0.000000 2.732037 6.023330 2.837601 2.684823 3.725661 1.457481 2.533679 5.658919 4.972425 7.052324 0.000000 4.883294 3.878086 1.235243 3.570256 1.393176 1.403739 2.509465 3.304588 2.482472 4.648981 2.494917 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 0.74382 1.22406 0.97372 1.01209 1.08377 0.92017 1.78862 1.79976 1.80013 0.22831 0.22757 0.22756 0.74565 0.88558 0.88993 0.65420 0.88441 0.90220 1.13230 0.85951 0.94308 0.90608 1.11632 1.01846 1.33044 0.35143 0.26017 0.51882 1.13247 0.85922 0.97261 0.84444 1.28111 1.04234 1.07741 0.42631 0.21840 0.38204 1.13269 0.85887 0.99353 0.91888 1.05329 1.24351 1.01665 0.22727 0.38026 0.35187 1.15909 0.83122 0.82002 0.69695 0.97491 1.00033 1.15884 0.15325 0.17827 0.44207 1.15943 0.83070 0.84554 0.73191 0.98835 0.92548 1.09789 0.15069 0.08184 0.38170 1.16059 0.82949 0.97144 0.86112 1.01993 0.83017 0.80609 0.10398 0.11876 0.22652 1.17440 0.81416 0.75091 0.48976 0.91530 0.74009 0.91431 0.10059 -0.01670 0.13432 1.17427 0.81420 0.73760 0.60988 0.80047 0.94691 0.91851 0.04226 0.24850 0.12302 1.17419 0.81431 0.72751 0.67701 0.88000 0.92056 0.93523 0.14268 0.19741 0.23368 1.17423 0.81427 0.73429 0.61110 0.81473 0.95256 0.90687 0.05659 0.15795 0.13219 1.17441 0.81447 0.79583 0.09223 0.85235 0.87108 0.80626 0.08895 0.05478 0.14241 1.17430 0.81417 0.73266 0.75265 0.80299 0.94409 0.90937 0.09569 0.24315 0.14506 0.52287 0.24988 0.51561 0.24741 0.51183 0.24461 0.49258 0.17357 0.51233 0.27384 0.51161 0.26579 0.51157 0.24640 0.50622 0.21403 0.50744 0.22045 0.51257 0.20908 0.51156 0.19640 0.49928 0.16815 1.0239 -0.3542 1.2087 1.6232 -98.8801 -93.8810 -80.4711 5.1574 2.7270 0.8143 -7.8027 -2.8036 10.6063 5.1574 2.7270 0.8143 103.9306 -36.6941 2.1423 42.4870 8.3259 19.2171 21.6576 -14.3869 2.6271 -5.1485 -5128.1586 -838.3678 -215.1871 332.4365 19.8446 109.4291 14.2466 -18.0611 1.3976 -991.9252 -797.1229 -159.5419 -20.2825 -2.8884 46.3751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5354999999999 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.824597 0.000000 4.840277 4.483111 0.000000 4.768672 6.069687 4.605936 0.000000 6.270993 2.966347 2.347331 3.929240 0.000000 4.137082 4.891189 2.353033 2.257269 2.379165 0.000000 5.002563 4.923090 3.586598 1.276119 2.653644 1.401096 0.000000 8.221482 1.476964 3.524937 6.208017 2.517486 4.579029 4.966264 0.000000 7.399902 2.483172 2.887972 5.396146 1.474463 3.768080 4.120433 1.548201 0.000000 9.505589 2.403712 4.688457 7.679710 3.862491 6.022126 6.421950 1.529499 2.544084 0.000000 2.779697 6.142685 2.833343 2.747789 3.750718 1.480723 2.534061 5.732385 5.023940 7.144116 0.000000 5.004732 3.949374 1.261157 3.575929 1.370724 1.460284 2.435378 3.320401 2.478506 4.681803 2.550193 0.000000 1.883425 7.244387 3.462765 3.403501 4.521742 2.486586 3.357774 6.665921 5.697915 7.966655 1.538037 3.359023 0.000000 7.704088 2.131560 3.031689 6.183838 2.770321 4.361067 4.994060 1.110824 2.173518 2.178873 5.297407 3.111331 6.314821 0.000000 8.152340 2.723209 3.882573 5.745793 2.096605 4.437921 4.503992 2.174413 1.104658 2.760238 5.793298 3.319806 6.365049 3.083711 0.000000 7.169966 3.433253 2.593355 5.887161 2.106060 4.023457 4.638155 2.180716 1.104697 2.797442 5.083369 2.619570 5.543620 2.500033 1.799529 0.000000 6.538352 3.148196 3.227532 3.405119 1.024259 2.484758 2.177415 3.140048 2.186635 4.465632 3.963279 2.057263 4.742015 3.542578 2.382392 2.977324 0.000000 9.390236 3.384897 4.568170 8.085546 4.188566 6.240952 6.817003 2.183410 2.804208 1.104688 7.245978 4.811417 7.917400 2.534126 3.119146 2.604058 4.941480 0.000000 10.120932 2.644929 5.380666 7.937516 4.158460 6.476489 6.684702 2.176634 2.802132 1.104923 7.718834 5.195174 8.476389 3.098378 2.561030 3.174352 4.577979 1.797923 0.000000 10.162584 2.639407 5.373522 8.334336 4.676883 6.705199 7.110455 2.169192 3.500137 1.102521 7.764773 5.417535 8.708341 2.511638 3.770364 3.801415 5.245636 1.792600 1.785495 0.000000 2.964987 6.066128 2.470636 3.729438 3.952543 2.096764 3.354129 5.529309 5.031418 6.881341 1.100682 2.632130 2.176801 4.905659 5.944155 4.987715 4.386512 6.909451 7.588281 7.412246 0.000000 2.954547 6.597184 3.821941 2.395191 4.433685 2.095443 2.643770 6.401233 5.796376 7.874909 1.103250 3.388801 2.180197 5.970474 6.517285 5.997329 4.453139 8.083868 8.429802 8.427941 1.810207 0.000000 2.427536 7.599722 4.214522 3.016470 4.789337 2.798781 3.221582 7.137655 6.042495 8.453298 2.206603 3.843700 1.099327 6.930539 6.552009 5.977563 4.799970 8.466122 8.844257 9.250082 3.107893 2.532402 0.000000 2.428193 7.147001 3.041768 4.164828 4.357667 2.805140 3.836485 6.370682 5.322502 7.540341 2.199682 3.202034 1.099122 6.035980 5.995583 4.973486 4.750660 7.356806 8.053601 8.336245 2.511275 3.105969 1.819474 0.000000 8.204138 0.991416 4.204177 5.272135 2.684162 4.240710 4.197221 2.027402 2.727448 3.270953 5.463512 3.525798 6.667398 2.343840 3.110575 3.715731 2.730574 4.153715 3.590323 3.506707 5.436545 5.804591 7.002997 6.703267 0.000000 1.3999872 0.2553336 0.2263369 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= 153 153 153 153 153 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 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= 5671 NPrTT= 28274 LenC2= 5010 LenP2D= 16533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.77D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.55519405817 -1084.49349193226 0.061702125915 -1084.49454567360 -0.001053741339 -1082.49622718937 1.998318484223 -1082.74892489231 -0.252697702936 -1084.83350349334 -2.084578601030 -1084.73193244187 0.101571051474 -1084.88023360475 -0.148301162889 -1084.90249683098 -0.022263226224 -1084.90964267044 -0.007145839460 -1084.91108181532 -0.001439144878 -1084.91113002022 -0.000048204907 -1084.91113194569 -0.000001925468 -1084.91110106011 0.000030885579 -1084.91110108763 -0.000000027523 -1084.91110113977 -0.000000052136 -1084.91110126595 -0.000000126181 -1084.91110132323 -0.000000057277 -1084.91110133132 -0.000000008088 -1084.91110133152 -0.000000000206 -1084.91110133156 -0.000000000039 -1084.91110133156 0.000000000005 -1084.91110133 22 1.081590137742e+03 -4.374982535615e+03 1.298726536992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02819556e-01 -1.39344657e-01 4.75530083e-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 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029366902 0.014450429 -0.014826676 0.022775785 -0.022910420 -0.003507017 -0.006382208 0.039749015 -0.010419123 -0.024606179 -0.012681921 -0.004783826 -0.020643244 -0.006241940 -0.005574764 -0.023273101 -0.030805607 -0.001686187 0.033615622 0.027166982 0.004093365 0.007240840 0.018649788 0.005758468 -0.001204324 0.011470152 0.005945577 0.003072090 -0.003743044 -0.002873809 0.002396477 0.011883372 -0.011685861 0.034235467 -0.030978874 0.017294818 0.019232237 -0.012137547 0.021987185 -0.007128339 0.010336973 -0.003537721 0.007975074 -0.001272721 0.003257518 -0.001151365 0.005582523 0.000685880 -0.008303367 -0.006988326 0.001974004 -0.001583827 0.006152687 0.001063622 0.001330713 -0.003048042 0.005732403 0.002439077 0.000406738 -0.005018271 0.002889436 0.004241786 -0.001229479 -0.002640914 -0.007540948 0.001622248 -0.001630032 -0.004610868 0.001731029 0.003682523 0.003510457 -0.000030171 -0.012971540 -0.010640647 -0.005973212 0.039749015 0.013696740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.92729398816 -1084.92737544584 -0.000081457680 -1084.92736230844 0.000013137403 -1084.92737739952 -0.000015091086 -1084.92737783007 -0.000000430548 -1084.92737806020 -0.000000230132 -1084.92737809025 -0.000000030050 -1084.92737809262 -0.000000002373 -1084.92737809290 -0.000000000272 -1084.92737809288 0.000000000016 -1084.92737809288 -0.000000000003 -1084.92737809 11 1.080897256499e+03 -4.350773087419e+03 1.287116696761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 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 -100.699174 -18.822995 -18.774833 -18.768029 -14.152193 -14.106521 -14.058256 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.22403 0.97403 1.01226 1.08437 0.92647 1.78877 1.79976 1.79875 0.22878 0.22791 0.22797 0.74143 0.88155 0.86864 0.70254 0.91107 0.89657 1.13239 0.85946 0.94655 0.92230 1.12043 1.02241 1.28615 0.37720 0.29546 0.49251 1.13253 0.85917 0.97490 0.85624 1.28133 1.02519 1.07203 0.43469 0.23072 0.38768 1.13274 0.85885 0.99257 0.93103 1.04119 1.21968 1.03126 0.25871 0.38935 0.37476 1.15912 0.83121 0.82158 0.70668 0.97186 1.00902 1.14289 0.14733 0.18081 0.42325 1.15945 0.83070 0.84762 0.72870 0.98530 0.92963 1.09137 0.18949 0.04834 0.37085 1.16044 0.82968 0.95529 0.84780 1.04140 0.83997 0.81989 0.12844 0.09936 0.23899 1.17449 0.81416 0.74866 0.51865 0.90529 0.73261 0.89129 0.09511 0.00828 0.13852 1.17433 0.81422 0.73636 0.62329 0.78863 0.93440 0.91297 0.04292 0.21785 0.13139 1.17422 0.81433 0.72672 0.68357 0.87223 0.91608 0.93166 0.13706 0.19260 0.23207 1.17430 0.81426 0.73719 0.61859 0.80523 0.94473 0.89756 0.05731 0.15375 0.13150 1.17448 0.81446 0.79714 0.10966 0.83684 0.86075 0.80096 0.08203 0.04894 0.14694 1.17445 0.81415 0.73606 0.76296 0.77172 0.93148 0.88519 0.11523 0.23371 0.14265 0.51555 0.25989 0.51102 0.25551 0.50806 0.25322 0.48089 0.17187 0.50822 0.28406 0.50775 0.26974 0.50805 0.24895 0.50379 0.22000 0.50365 0.22616 0.50890 0.21064 0.50853 0.20167 0.48934 0.17168 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 O N N N C C C C C C H H H H H H H H H H H H -0.038728 -0.454875 -0.254477 -0.230149 -0.393749 -0.181455 0.038744 -0.027060 -0.376369 -0.680542 -0.334421 0.327820 -0.567594 0.224555 0.233471 0.238725 0.347246 0.207724 0.222504 0.243006 0.276203 0.270182 0.280458 0.289799 0.338981 0.00000 7.63636253e-01 6.34030342e-02 4.75827420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9410 0.1612 1.2094 2.2926 -99.9817 -95.6488 -80.0310 4.6152 2.3275 2.1334 -8.0945 -3.7616 11.8561 4.6152 2.3275 2.1334 116.0280 -31.8761 4.3832 49.5697 7.0879 23.7146 24.4123 -15.4617 1.3661 -6.8888 -5303.0642 -872.8281 -230.7215 366.4918 5.3470 116.4694 39.0410 -35.3768 19.9066 -1025.8339 -818.3453 -163.5992 -7.1009 -6.9929 47.7735 0 -1084.9273781 2.744E-9 1.154E-4 -6.0180976,-2.7966447,8.8147423,3.4312787,1.7304153,1.5861257 C01 [X(C6H12Cl1N3O3)] 0.7636363 0.063403 0.4758274 @ 0.000109683 -0.000059898 0.000055036 -0.000084519 -0.000027477 0.000049135 -0.000055336 0.000123394 0.000056294 0.000175151 -0.000258281 0.000043883 -0.000059663 -0.000085013 0.000044615 0.000199999 0.000464659 -0.000043309 -0.000405829 -0.000056886 0.000037627 0.000101304 -0.000103789 -0.000035623 -0.000094567 0.000065004 0.000100188 0.000074645 0.000118638 0.000005002 0.000072276 -0.000057819 0.000086392 0.000280040 -0.000166155 -0.000218694 -0.000253826 0.000100268 -0.000136493 -0.000000397 -0.000041548 0.000040047 -0.000035791 -0.000005467 -0.000086092 0.000000425 0.000000036 0.000020273 0.000006667 0.000041188 0.000017866 0.000040208 0.000033116 0.000025375 -0.000094681 0.000014735 -0.000065497 -0.000031613 0.000018165 0.000031145 -0.000026931 -0.000029440 0.000107125 -0.000051692 0.000013078 0.000010517 0.000105354 0.000001884 -0.000058513 0.000046340 -0.000070585 0.000004800 -0.000017246 -0.000031807 -0.000091098 197.5354999999999 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000129381 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.5354999999999 0 1 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23552.inp" -scrdir="/scratch/" chk=000129381-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 000129381 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 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 1 1 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| 0.000484 0.000133 0.095760 0.034533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.394285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.8317923286 162 372 162 55 55 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 0 197.5354999999999 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.824596 0.000000 4.840277 4.483111 0.000000 4.768671 6.069687 4.605935 0.000000 6.270992 2.966346 2.347331 3.929240 0.000000 4.137083 4.891188 2.353032 2.257268 2.379164 0.000000 5.002564 4.923090 3.586598 1.276119 2.653644 1.401096 0.000000 8.221482 1.476964 3.524937 6.208017 2.517485 4.579028 4.966263 0.000000 7.399901 2.483173 2.887971 5.396145 1.474463 3.768079 4.120433 1.548200 0.000000 9.505590 2.403713 4.688458 7.679710 3.862492 6.022126 6.421950 1.529500 2.544084 0.000000 2.779697 6.142684 2.833343 2.747788 3.750717 1.480723 2.534061 5.732384 5.023940 7.144116 0.000000 5.004732 3.949374 1.261157 3.575928 1.370724 1.460284 2.435379 3.320400 2.478506 4.681804 2.550193 0.000000 1.883425 7.244387 3.462765 3.403500 4.521742 2.486587 3.357775 6.665921 5.697915 7.966655 1.538037 3.359023 0.000000 7.704087 2.131561 3.031689 6.183837 2.770321 4.361067 4.994060 1.110825 2.173518 2.178874 5.297406 3.111330 6.314821 0.000000 8.152340 2.723209 3.882573 5.745793 2.096605 4.437920 4.503992 2.174413 1.104659 2.760238 5.793298 3.319806 6.365049 3.083711 0.000000 7.169966 3.433253 2.593355 5.887161 2.106061 4.023456 4.638155 2.180716 1.104697 2.797443 5.083368 2.619570 5.543620 2.500032 1.799530 0.000000 6.538352 3.148196 3.227532 3.405119 1.024259 2.484758 2.177415 3.140047 2.186635 4.465632 3.963279 2.057263 4.742016 3.542577 2.382393 2.977324 0.000000 9.390237 3.384898 4.568170 8.085546 4.188567 6.240952 6.817004 2.183411 2.804209 1.104688 7.245978 4.811417 7.917400 2.534127 3.119146 2.604059 4.941480 0.000000 10.120931 2.644930 5.380665 7.937516 4.158461 6.476488 6.684702 2.176634 2.802132 1.104923 7.718834 5.195174 8.476388 3.098378 2.561030 3.174352 4.577979 1.797923 0.000000 10.162585 2.639408 5.373523 8.334336 4.676883 6.705198 7.110455 2.169193 3.500137 1.102521 7.764773 5.417535 8.708342 2.511638 3.770364 3.801415 5.245636 1.792601 1.785495 0.000000 2.964986 6.066128 2.470637 3.729438 3.952543 2.096764 3.354130 5.529309 5.031417 6.881342 1.100683 2.632130 2.176801 4.905659 5.944156 4.987715 4.386512 6.909452 7.588281 7.412247 0.000000 2.954547 6.597184 3.821941 2.395190 4.433684 2.095444 2.643770 6.401232 5.796375 7.874910 1.103250 3.388801 2.180197 5.970473 6.517285 5.997329 4.453138 8.083869 8.429802 8.427941 1.810207 0.000000 2.427536 7.599722 4.214521 3.016469 4.789336 2.798781 3.221582 7.137654 6.042495 8.453299 2.206602 3.843700 1.099327 6.930538 6.552009 5.977563 4.799970 8.466122 8.844256 9.250082 3.107892 2.532402 0.000000 2.428193 7.147001 3.041768 4.164828 4.357667 2.805140 3.836485 6.370682 5.322502 7.540342 2.199682 3.202034 1.099122 6.035980 5.995583 4.973486 4.750660 7.356807 8.053601 8.336246 2.511275 3.105969 1.819474 0.000000 8.204138 0.991415 4.204177 5.272136 2.684162 4.240710 4.197222 2.027402 2.727449 3.270953 5.463512 3.525799 6.667398 2.343840 3.110575 3.715731 2.730574 4.153715 3.590323 3.506707 5.436546 5.804591 7.002997 6.703268 0.000000 C6H12ClN3O3 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 0 197.5354999999999 AuxInfo=1/0/N:10,13,11,9,8,12,1,5,7,6,2,3,4/CRV:6.3,9.2,12.1,13.1/rA:25ClOO1O1NNN2CCCCC3CHHHHHHHHHHHH/rB:;;;;;s4s6;s2;s5s8;s8;s6;s3s5s6;s1s11;s8;s9;s9;s5;s10;s10;s10;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3999873 0.2553336 0.2263369 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= 5671 NPrTT= 28274 LenC2= 5010 LenP2D= 16533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.77D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1084.57011887964 -1084.52335001164 0.046768867998 -1084.55695447203 -0.033604460386 -1082.56471919355 1.992235278478 -1084.80672318065 -2.242003987104 -1084.77596919989 0.030753980767 -1084.89012802471 -0.114158824826 -1084.92586772992 -0.035739705206 -1084.92638846428 -0.000520734360 -1084.92735824161 -0.000969777334 -1084.92743295320 -0.000074711590 -1084.92743855016 -0.000005596962 -1084.92738725187 0.000051298298 -1084.92738617199 0.000001079878 -1084.92738761771 -0.000001445723 -1084.92738763310 -0.000000015391 -1084.92738768704 -0.000000053932 -1084.92738768889 -0.000000001850 -1084.92738768910 -0.000000000215 -1084.92738768913 -0.000000000034 -1084.92738768917 -0.000000000032 -1084.92738769 21 1.080897248272e+03 -4.350772989969e+03 1.287116561680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339015. 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= 13203 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= 7.54D-15 1.28D-09 XBig12= 2.79D+02 9.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 1.83D+02 3.08D+00. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 5.77D-01 7.00D-02. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 4.11D-04 2.81D-03. 49 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 7.37D-08 3.67D-05. 6 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 7.04D-12 3.72D-07. 2 vectors produced by pass 6 Test12= 7.54D-15 1.28D-09 XBig12= 1.22D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.947 2.750 112.657 -10.658 2.822 73.450 209.682 10.925 263.984 -24.321 16.770 117.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.500S Wed Jul 5 16:38:31 2017 -100.69917 -18.82299 -18.77485 -18.76803 -14.15219 -14.10653 -14.05826 -10.06606 -9.97316 -9.97035 -9.96533 -9.95465 -9.89493 -9.17777 -7.00374 -6.98989 -6.98951 -1.08643 -1.00205 -0.93673 -0.90999 -0.87495 -0.78836 -0.72670 -0.71437 -0.66834 -0.63481 -0.59604 -0.56238 -0.54425 -0.51388 -0.48500 -0.47597 -0.46315 -0.45286 -0.44157 -0.42487 -0.39906 -0.39406 -0.38245 -0.37896 -0.37002 -0.36083 -0.35814 -0.35088 -0.34764 -0.33121 -0.28741 -0.27987 -0.26375 -0.26240 -0.25934 -0.25650 -0.22699 -0.22534 -0.14244 -0.04333 -0.02669 0.02723 0.05522 0.06544 0.07650 0.07705 0.08410 0.09636 0.10829 0.11174 0.12130 0.12784 0.13926 0.14504 0.15636 0.17065 0.17764 0.17979 0.19235 0.20000 0.20545 0.21567 0.22847 0.23806 0.24721 0.26575 0.26762 0.27607 0.28879 0.31050 0.32021 0.33353 0.34782 0.35368 0.35898 0.36897 0.37236 0.39445 0.40212 0.42254 0.42765 0.44776 0.48053 0.49031 0.53608 0.55774 0.57315 0.59216 0.61203 0.62165 0.64332 0.66213 0.67080 0.69694 0.71438 0.72458 0.73296 0.75690 0.77828 0.79511 0.81846 0.83868 0.85207 0.86604 0.88507 0.89578 0.92125 0.92853 0.94556 0.99388 1.01230 1.04491 1.05044 1.06685 1.07526 1.07995 1.09272 1.12744 1.14843 1.17875 1.21835 1.24763 1.35033 1.41420 1.45906 1.62876 1.64958 1.67627 5.89541 5.89658 5.91094 8.64926 22.32962 22.44998 22.46569 22.57396 22.58635 22.62762 31.27728 31.42660 31.46580 41.46582 41.47899 41.51918 217.52331 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 O N N N C C C C C C H H H H H H H H H H H H -0.038732 -0.454881 -0.254468 -0.230151 -0.393655 -0.181443 0.038755 -0.026878 -0.376562 -0.680486 -0.334413 0.327720 -0.567625 0.224511 0.233500 0.238738 0.347244 0.207704 0.222490 0.242985 0.276210 0.270190 0.280469 0.289812 0.338968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N N N C C C C C C -0.038732 -0.115914 -0.254468 -0.230151 -0.046411 -0.181443 0.038755 0.197632 0.095676 -0.007308 0.211987 0.327720 0.002656 0.00000 -7.63382208e-01 -8.93741630e-02 4.72099712e-01 1.44946805e+02 2.75032486e+00 1.12657186e+02 -1.06584394e+01 2.82222981e+00 7.34495527e+01 -8.4271 -3.9869 0.0020 0.0027 0.0036 6.3937 20.0645 33.0983 45.5087 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 19.7542 32.5726 45.4554 54.2595 65.0517 70.7494 131.4566 174.8569 189.3761 212.8358 228.7344 259.8657 269.2874 303.4585 331.7319 362.9521 412.6782 441.0539 450.9106 472.7261 570.6267 681.3310 691.1958 709.3988 724.5375 777.3164 813.9921 824.2157 890.7628 910.8725 943.0843 1001.1765 1040.6011 1049.9982 1053.5937 1102.0305 1133.4688 1164.6266 1213.1062 1230.3884 1245.2399 1266.1184 1268.4784 1310.7748 1327.1549 1341.2216 1360.1216 1371.9967 1378.4928 1396.0654 1430.6962 1437.2809 1455.5409 1460.1046 1478.9061 1489.9835 1662.3384 2970.6913 2993.4235 3015.6451 3045.4828 3069.6725 3083.3598 3093.5388 3105.4359 3120.7109 3159.2088 3510.1124 3550.9705 5.9503 4.8819 6.8806 2.9446 4.6639 4.3563 7.6047 5.3997 1.0602 6.6769 5.7187 4.7596 3.0640 1.2164 2.8866 3.7577 4.5982 2.6508 5.1656 7.1176 4.6512 1.1175 6.3678 8.9151 2.6905 1.5193 3.8973 3.5789 2.0655 2.0595 1.8672 4.0306 2.1376 1.4964 3.8350 1.9998 2.1376 2.9265 1.7594 1.2500 2.1365 1.4003 1.2121 1.2434 1.2269 1.2198 1.3712 5.5484 1.4099 1.3428 1.1076 1.1092 1.0935 1.0506 1.0847 1.8002 9.3857 1.0853 1.0365 1.0586 1.0594 1.0558 1.1045 1.1011 1.0996 1.1047 1.1129 1.0778 1.0659 0.0014 0.0031 0.0084 0.0051 0.0116 0.0128 0.0774 0.0973 0.0224 0.1782 0.1763 0.1894 0.1309 0.0660 0.1872 0.2917 0.4614 0.3038 0.6188 0.9371 0.8923 0.3057 1.7924 2.6434 0.8322 0.5409 1.5214 1.4325 0.9656 1.0067 0.9785 2.3803 1.3638 0.9720 2.5082 1.4310 1.6181 2.3387 1.5255 1.1149 1.9519 1.3226 1.1491 1.2586 1.2732 1.2928 1.4946 6.1536 1.5786 1.5419 1.3357 1.3500 1.3649 1.3197 1.3978 2.3547 15.2811 5.6430 5.4723 5.6721 5.7893 5.8616 6.1867 6.2083 6.2476 6.3387 6.5443 7.8240 7.9186 1.4950 0.5060 0.7627 1.8595 4.3049 2.9523 11.9829 8.5647 6.2993 3.9660 7.0100 6.8327 25.4631 169.8967 5.5986 26.0691 15.2498 7.4378 6.1790 9.3433 5.0124 73.7721 31.3255 39.9898 1.8425 46.2416 58.0659 20.8933 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