Gaussian 09 GINC-KIMIK2125 CBGUSER 000084648 EM64L-G09RevD.01 14-Jun-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 155.5154 0 1 AuxInfo=1/0/N:9,8,6,5,10,7,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCC3CCC3HHHHHHHHH/rB:;;;;s5;s2s3s5;s2;s8;s1s4s6;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21060.inp" -scrdir="/scratch/" chk=000084648.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 7 8 7 10 6 7 11 12 10 13 14 9 15 16 17 18 19 1.7426 1.3664 1.4313 1.2233 1.2268 1.5272 1.5137 1.0961 1.0964 1.5207 1.0964 1.0967 1.5138 1.0957 1.0957 1.0935 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 11 5 5 5 10 10 13 2 2 3 2 2 2 9 9 15 8 8 8 17 17 18 1 1 4 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 7 11 12 11 12 12 10 13 14 13 14 14 3 5 5 9 15 16 15 16 16 17 18 19 18 19 19 4 6 6 115.4946 112.7458 109.7238 109.462 108.2366 108.1038 108.4657 113.1456 109.6269 109.3806 108.2989 108.2766 107.9743 125.8572 108.8155 125.3261 109.0144 109.4665 109.4631 109.7474 109.7418 109.3934 110.959 110.6062 110.6019 108.8485 108.8423 106.8689 125.3968 111.4672 123.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 2 2 2 15 15 15 16 16 16 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 3 5 9 15 16 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 -0.0056 -179.6203 179.9985 -59.9454 59.9514 177.3802 -61.6247 56.5885 -61.9033 59.0918 177.305 57.0148 178.0099 -63.7769 -176.69 3.6927 61.7469 -117.8703 -55.5482 124.8345 -176.5621 3.7393 61.6942 -118.0044 -55.1465 125.1549 179.9991 -59.0952 59.1041 60.1165 -178.9778 -60.7785 -60.126 60.7797 178.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 16889 LenC2= 3057 LenP2D= 10430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00488 0.00578 0.00584 0.01274 0.02134 0.03710 0.03868 0.04641 0.04762 0.05031 0.05277 0.05512 0.05546 0.05785 0.05832 0.09075 0.09274 0.10289 0.11565 0.12946 0.13189 0.13560 0.15976 0.16000 0.16403 0.20955 0.21832 0.22348 0.23467 0.24741 0.25165 0.25937 0.27833 0.29780 0.30352 0.31355 0.32141 0.33823 0.34057 0.34083 0.34108 0.34136 0.34162 0.34231 0.34275 0.35618 0.40682 0.50052 0.86381 0.91738 RFO step: Lambda=-8.67706115D-06. 1 2 3 0.00276228 0.00000970 0.00000000 0.00000996 0.00000773 0.00000773 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.62375 2.62694 2.83869 2.36952 2.31325 2.90949 2.87537 2.08972 2.08860 2.84988 2.09037 2.09004 2.88067 2.08803 2.08816 2.08817 2.08577 2.08566 2.02647 1.93150 1.94128 1.94521 1.89787 1.90240 1.84284 1.96291 1.94401 1.94679 1.89091 1.89017 1.82264 2.16064 1.92563 2.19691 1.85950 1.88472 1.88469 1.97085 1.97047 1.88987 1.91197 1.93950 1.93900 1.89001 1.89017 1.89184 2.09156 1.92464 2.26695 0.00668 -3.13633 -3.12719 -1.00535 1.03460 -3.10439 -0.97780 1.05114 -0.99272 1.13386 -3.12038 1.05872 -3.09788 -1.06894 -3.09103 0.04910 1.05495 -2.08810 -0.94589 2.19425 -3.13148 0.01976 0.99523 -2.13672 -0.97201 2.17924 -3.14138 -1.05369 1.05422 1.07567 -3.11982 -1.01192 -1.07550 1.01220 3.12011 -0.00047 -0.00003 -0.00026 -0.00042 0.00011 -0.00012 0.00041 -0.00018 -0.00027 0.00006 -0.00020 -0.00019 -0.00024 -0.00011 -0.00014 0.00020 -0.00033 -0.00034 0.00038 0.00042 -0.00021 -0.00013 -0.00008 -0.00015 0.00012 0.00016 -0.00006 -0.00010 -0.00011 0.00000 0.00010 -0.00044 0.00038 0.00006 0.00068 -0.00007 -0.00008 -0.00031 -0.00032 0.00014 0.00040 -0.00029 -0.00032 0.00000 0.00000 0.00022 0.00009 0.00027 -0.00037 -0.00009 0.00012 0.00000 -0.00003 0.00005 0.00004 -0.00002 0.00000 0.00009 0.00003 0.00005 0.00003 -0.00004 -0.00001 -0.00011 0.00011 -0.00007 0.00015 -0.00009 0.00013 0.00018 -0.00017 0.00022 -0.00013 0.00016 -0.00019 0.00001 0.00007 -0.00006 -0.00016 -0.00009 -0.00023 0.00015 0.00022 0.00009 -0.00618 0.00069 -0.00053 -0.00016 0.00048 -0.00104 -0.00069 -0.00036 -0.00049 -0.00072 -0.00012 -0.00053 -0.00079 -0.00040 -0.00042 0.00015 -0.00094 -0.00095 -0.00029 0.00207 -0.00110 -0.00075 0.00003 -0.00010 -0.00025 0.00096 -0.00088 -0.00044 -0.00041 0.00094 -0.00022 -0.00117 0.00131 -0.00027 0.00223 0.00056 0.00034 -0.00109 -0.00110 -0.00076 0.00197 -0.00137 -0.00146 0.00003 0.00004 0.00084 0.00066 0.00204 -0.00268 -0.00275 0.00240 -0.00068 -0.00041 -0.00083 -0.00486 -0.00534 -0.00645 -0.00415 -0.00464 -0.00575 -0.00565 -0.00614 -0.00725 -0.00434 0.00094 -0.00433 0.00095 -0.00399 0.00129 0.00261 -0.00119 0.00339 -0.00042 0.00338 -0.00042 -0.00001 0.00044 -0.00040 -0.00150 -0.00105 -0.00190 0.00121 0.00166 0.00082 0.00033 -0.00077 -0.00135 -0.00042 0.00012 0.00049 0.00137 -0.00015 -0.00013 0.00129 -0.00028 0.00001 0.00022 0.00013 0.00011 0.00015 0.00017 0.00015 0.00136 -0.00046 0.00006 0.00002 -0.00027 -0.00006 0.00075 -0.00067 0.00011 0.00004 -0.00006 -0.00064 0.00134 -0.00004 -0.00047 0.00051 0.00070 0.00068 0.00067 -0.00095 -0.00102 0.00008 0.00018 -0.00017 -0.00018 0.00038 0.00039 -0.00058 0.00044 -0.00019 -0.00023 0.00054 0.00049 0.00060 0.00024 0.00104 0.00626 0.00578 0.00755 0.00564 0.00516 0.00693 0.00664 0.00616 0.00793 0.00376 0.00370 0.00416 0.00410 0.00345 0.00339 0.00205 -0.00075 0.00240 -0.00040 0.00119 -0.00161 0.00014 0.00062 -0.00036 -0.00061 -0.00012 -0.00110 0.00084 0.00132 0.00034 -0.00586 -0.00008 -0.00188 -0.00059 0.00059 -0.00055 0.00068 -0.00050 -0.00062 0.00057 -0.00040 -0.00053 -0.00057 -0.00026 -0.00031 0.00030 -0.00077 -0.00080 0.00107 0.00162 -0.00104 -0.00072 -0.00024 -0.00017 0.00050 0.00029 -0.00077 -0.00039 -0.00047 0.00030 0.00112 -0.00118 0.00088 0.00029 0.00294 0.00124 0.00101 -0.00205 -0.00212 -0.00068 0.00215 -0.00153 -0.00164 0.00041 0.00043 0.00026 0.00110 0.00185 -0.00291 -0.00221 0.00288 -0.00008 -0.00017 0.00022 0.00140 0.00044 0.00109 0.00150 0.00053 0.00119 0.00099 0.00002 0.00068 -0.00058 0.00464 -0.00017 0.00506 -0.00054 0.00468 0.00466 -0.00194 0.00579 -0.00081 0.00457 -0.00203 0.00013 0.00106 -0.00076 -0.00211 -0.00118 -0.00300 0.00205 0.00298 0.00116 3.61789 2.62686 2.83681 2.36894 2.31385 2.90894 2.87606 2.08922 2.08798 2.85046 2.08997 2.08952 2.88010 2.08777 2.08785 2.08847 2.08499 2.08486 2.02754 1.93312 1.94024 1.94449 1.89763 1.90224 1.84334 1.96320 1.94324 1.94639 1.89044 1.89047 1.82376 2.15946 1.92651 2.19720 1.86244 1.88596 1.88570 1.96880 1.96835 1.88918 1.91412 1.93796 1.93736 1.89041 1.89060 1.89210 2.09265 1.92649 2.26404 0.00448 -3.13345 -3.12728 -1.00552 1.03482 -3.10298 -0.97736 1.05224 -0.99123 1.13439 -3.11919 1.05971 -3.09786 -1.06826 -3.09162 0.05374 1.05478 -2.08304 -0.94643 2.19893 -3.12682 0.01782 1.00101 -2.13753 -0.96744 2.17721 -3.14125 -1.05263 1.05346 1.07356 -3.12100 -1.01491 -1.07345 1.01518 3.12126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000676 0.000213 0.009200 0.002761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160991e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 7 8 7 10 6 7 11 12 10 13 14 9 15 16 17 18 19 1.9176 1.3901 1.5022 1.2539 1.2241 1.5396 1.5216 1.1058 1.1052 1.5081 1.1062 1.106 1.5244 1.1049 1.105 1.105 1.1037 1.1037 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 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 7 6 6 6 7 7 11 5 5 5 10 10 13 2 2 3 2 2 2 9 9 15 8 8 8 17 17 18 1 1 4 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 7 11 12 11 12 12 10 13 14 13 14 14 3 5 5 9 15 16 15 16 16 17 18 19 18 19 19 4 6 6 116.108 110.6668 111.227 111.4526 108.7401 108.9996 105.5872 112.4665 111.3837 111.5426 108.341 108.2986 104.4294 123.7956 110.3305 125.8739 106.5416 107.9865 107.9848 112.9212 112.8999 108.2813 109.548 111.125 111.0965 108.2893 108.2985 108.3945 119.8373 110.2737 129.8868 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004 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 8 8 7 7 7 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 2 2 2 15 15 15 16 16 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 3 5 9 15 16 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 1 4 1 4 1 4 17 18 19 17 18 19 17 18 0.383 -179.6985 -179.175 -57.6023 59.2785 -177.8683 -56.0238 60.2261 -56.8789 64.9656 -178.7845 60.66 -177.4955 -61.2456 -177.1031 2.8133 60.4444 -119.6392 -54.1954 125.721 -179.4209 1.132 57.0223 -122.4248 -55.6919 124.861 -179.9881 -60.3719 60.4023 61.6312 -178.7527 -57.9785 -61.6214 57.9947 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97472 1.01009 1.09456 0.90330 1.79201 1.79664 1.79970 0.22762 0.22714 0.22763 0.79208 0.85216 0.88332 0.69009 0.80153 0.92896 1.13232 0.85931 0.94956 0.87759 0.99672 1.19661 1.26117 0.11718 0.37744 0.45879 1.13248 0.85920 0.97532 0.84188 1.31692 1.07021 1.01184 0.43765 0.19892 0.37293 1.13256 0.85910 0.98466 0.84836 1.31033 1.07820 0.98003 0.40325 0.17597 0.34239 1.17418 0.81418 0.72554 0.64051 0.84754 0.91122 0.95355 0.07281 0.12984 0.23210 1.17422 0.81423 0.72933 0.60306 0.83730 0.90947 0.95137 0.01150 0.12454 0.23802 1.17456 0.81397 0.80484 0.21939 0.87578 0.86550 0.72817 0.04366 0.07491 0.16729 1.17432 0.81426 0.74921 0.57432 0.72862 0.90889 0.98602 0.01252 0.09336 0.19550 1.17418 0.81434 0.72673 0.67329 0.89962 0.89926 0.93960 0.16234 0.16317 0.22851 1.17468 0.81384 0.79979 0.49489 0.88273 0.87723 0.69970 0.08857 0.06402 0.19561 0.50873 0.22700 0.50857 0.23006 0.50658 0.21885 0.50675 0.22215 0.51788 0.25644 0.51785 0.25641 0.51160 0.27113 0.51240 0.25754 0.51242 0.25764 -3.0233 0.2244 0.0331 3.0318 -64.9440 -75.3314 -62.4738 5.8638 -0.2819 0.0075 2.6390 -7.7483 5.1093 5.8638 -0.2819 0.0075 -148.5625 -15.8677 -3.4190 -25.5320 13.0896 -0.9849 -19.8687 -4.0393 -0.2550 -0.8730 -3477.0857 -397.9416 -86.1057 -48.3701 -12.9192 -50.7072 -1.2261 -9.8507 -1.6908 -686.6541 -591.8858 -69.7973 -1.3629 -2.5314 -28.2480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,8,6,5,10,7,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCC3CCC3HHHHHHHHH/rB:;;;;s5;s2s3s5;s2;s8;s1s4s6;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.556603 0.000000 5.422697 2.333192 0.000000 2.740713 5.219393 5.138197 0.000000 4.242759 2.391112 2.474582 2.921822 0.000000 2.820581 3.743955 2.832383 2.478004 1.539636 0.000000 5.329674 1.390119 1.253898 4.423074 1.521582 2.517800 0.000000 7.783194 1.502171 2.765718 6.679454 3.789445 4.971928 2.454960 0.000000 8.980773 2.425735 4.252043 7.527191 4.799290 6.165082 3.719321 1.524387 0.000000 1.917605 4.923078 4.332153 1.224121 2.533659 1.508092 3.869448 6.281472 7.331844 0.000000 4.582216 2.649143 3.162608 2.859404 1.105834 2.196869 2.149245 4.068564 4.891083 2.786891 0.000000 4.595505 2.605319 3.195109 2.923266 1.105238 2.199257 2.152153 4.041388 4.831385 2.818990 1.761036 0.000000 2.938649 4.064269 2.726973 3.165143 2.199104 1.106178 2.756641 5.119911 6.417040 2.132570 2.591561 3.121773 0.000000 2.925484 4.060851 2.817430 3.175507 2.200970 1.106004 2.791903 5.134370 6.399901 2.131891 3.121798 2.573072 1.748315 0.000000 7.839464 2.121906 2.691412 6.994092 4.103217 5.097569 2.698976 1.104939 2.203779 6.477890 4.633638 4.271224 5.287825 5.018820 0.000000 7.880869 2.121933 2.718607 6.973094 4.106927 5.133056 2.711066 1.105006 2.203569 6.489812 4.266148 4.611426 5.041771 5.374467 1.791067 0.000000 9.902414 3.398196 4.896558 8.578300 5.789195 7.082573 4.581668 2.161490 1.105011 8.319692 5.915892 5.866088 7.257442 7.250122 2.552661 2.552323 0.000000 9.098757 2.681343 4.682503 7.450138 4.890114 6.323574 4.003273 2.180545 1.103740 7.375536 4.729523 4.979866 6.531929 6.735631 3.118509 2.553025 1.790190 0.000000 9.062892 2.681148 4.666546 7.469829 4.886944 6.294741 3.994937 2.180145 1.103684 7.365038 5.063342 4.666734 6.723483 6.455435 2.552748 3.118085 1.790248 1.790300 0.000000 3.6357785 0.3422135 0.3153725 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 16889 LenC2= 3047 LenP2D= 10325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.74D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -918.810335062269 -918.469268316928 0.341066745341 -919.007198379611 -0.537930062684 -919.101828978738 -0.094630599127 -919.112621691243 -0.010792712505 -919.121515395027 -0.008893703784 -919.122602124112 -0.001086729085 -919.122688544872 -0.000086420760 -919.122694592790 -0.000006047918 -919.122696889154 -0.000002296364 -919.122805372073 -0.000108482919 -919.122805401513 -0.000000029440 -919.122805311927 0.000000089586 -919.122805492642 -0.000000180714 -919.122805496371 -0.000000003729 -919.122805496465 -0.000000000094 -919.122805496507 -0.000000000042 -919.122805496520 -0.000000000013 -919.122805497 18 9.163852141922e+02 -3.330909665069e+03 9.139282956068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18945555e+00 8.82897694e-02 1.30204791e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044436318 0.024399583 0.003645320 0.007235820 -0.018223201 0.000402821 -0.008222113 0.043049730 -0.000384901 0.011987730 -0.015382954 0.000154825 0.004986203 -0.000838666 0.001078255 -0.001619442 -0.000963493 0.001505943 0.027938747 -0.031352329 -0.000972696 -0.031119462 0.008811629 0.000454130 0.003669440 -0.008625951 0.000150755 -0.054678307 -0.013795800 -0.004590473 -0.001068624 -0.007249461 -0.001648001 -0.001112203 -0.007348291 0.000785275 0.001700084 0.007619352 -0.002078880 0.001458504 0.007578619 0.001603412 0.001034824 0.007400696 0.003160051 0.000821891 0.007219438 -0.003498885 -0.005497579 0.003415906 0.000061266 -0.001138566 -0.002999825 -0.005649982 -0.000813266 -0.002714982 0.005821765 0.054678307 0.014447787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.137011562179 -919.137462504130 -0.000450941951 -919.137414256328 0.000048247801 -919.137470274352 -0.000056018023 -919.137471923010 -0.000001648658 -919.137494025048 -0.000022102038 -919.137493944264 0.000000080783 -919.137494026639 -0.000000082375 -919.137494134162 -0.000000107523 -919.137494140573 -0.000000006411 -919.137494140957 -0.000000000384 -919.137494140980 -0.000000000023 -919.137494140997 -0.000000000017 -919.137494141 13 9.157244142483e+02 -3.305652024464e+03 9.018049130660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -100.700092 -18.821862 -18.818880 -18.776305 -10.061618 -10.045253 -9.968656 -9.950428 -9.940789 -9.905612 -9.178798 -7.003194 -6.992467 -6.990758 -1.026798 -1.021569 -0.944567 -0.774933 -0.747999 -0.715236 -0.654378 -0.584323 -0.522334 -0.507226 -0.471994 -0.467087 -0.443289 -0.430913 -0.418617 -0.411204 -0.406108 -0.369347 -0.367805 -0.362892 -0.355320 -0.340815 -0.325309 -0.314257 -0.278371 -0.275641 -0.270466 -0.264744 -0.243213 -0.097585 -0.060528 -0.041992 0.039498 0.068344 0.082562 0.095422 0.099402 0.131962 0.140938 0.148981 0.152614 0.159086 0.165198 0.172573 0.178254 0.189568 0.207601 0.224067 0.237382 0.246121 0.257228 0.260306 0.260762 0.279855 0.289547 0.302948 0.341408 0.351852 0.362741 0.377516 0.401329 0.411031 0.425691 0.459709 0.494411 0.505901 0.514669 0.564553 0.613078 0.639436 0.647297 0.689366 0.697406 0.733207 0.746489 0.762169 0.767575 0.819921 0.830754 0.846645 0.868506 0.901539 0.904254 0.944026 0.985918 1.025543 1.038590 1.050980 1.063671 1.072725 1.104890 1.127859 1.233819 1.251186 1.390696 1.571775 1.633101 1.712692 5.876583 5.898328 5.915303 8.724771 22.345760 22.401894 22.479405 22.555057 22.605219 22.629669 41.453548 41.491955 41.525166 217.609262 137.016937 29.116138 29.115659 29.117173 15.957051 15.957337 15.959815 15.955953 15.955650 15.956574 21.398329 20.481037 20.495847 20.497651 2.724184 2.488745 2.811816 2.100219 2.213051 1.608655 1.713920 1.619179 1.816937 1.667113 1.811245 1.043432 1.121674 2.022384 1.927949 2.122916 1.391705 1.495670 1.511004 1.545156 1.438938 1.246350 1.384895 2.106029 2.368401 2.366520 2.244987 2.522962 2.445018 2.180096 2.272745 2.884123 2.150214 1.338136 1.097985 1.303481 1.162404 1.296324 1.505177 1.268030 1.139839 1.448749 1.424010 1.651965 1.141428 1.878393 1.723433 1.472053 1.009668 1.609633 1.152197 1.526307 1.491130 1.473526 1.751701 1.239656 1.850268 2.321955 1.121315 2.684729 2.559069 1.257701 2.552030 2.521075 2.611302 2.857787 2.837542 2.702936 2.652256 2.517687 3.030187 2.844739 2.598223 3.025442 2.765636 2.730417 2.555328 2.686425 2.716318 2.988458 2.940593 2.989467 2.788666 3.093221 3.324927 2.695980 2.529871 2.477290 2.636091 2.613331 2.705540 3.309098 2.946380 2.656780 2.829203 5.068494 5.072510 5.324880 16.520709 16.521463 16.572233 34.798041 57.407110 57.404557 57.404471 57.399808 57.382059 57.377911 105.846856 105.850132 105.841630 561.807015 9.157244142483D+02 PT586S 2017-06-14T16:16:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C H H H H H H H H H 0.030616 -0.226691 -0.217369 -0.114847 -0.501474 -0.393045 0.231937 -0.237016 -0.681030 -0.091074 0.264275 0.261362 0.274572 0.271104 0.225678 0.225733 0.217270 0.230054 0.229946 0.00000 -10.04525 -9.96866 -9.95043 -9.94079 -9.90561 -9.17880 -7.00319 -6.99247 -6.99076 -1.02680 -1.02157 -0.94457 -0.77493 -0.74800 -0.71524 -0.65438 -0.58432 -0.52233 -0.50723 -0.47199 -0.46709 -0.44329 -0.43091 -0.41862 -0.41120 -0.40611 -0.36935 -0.36780 -0.36289 -0.35532 -0.34081 -0.32531 -0.31426 -0.27837 -0.27564 -0.27047 -0.26474 -0.24321 -0.09758 -0.06053 -0.04199 0.03950 0.06834 0.08256 0.09542 0.09940 0.13196 0.14094 0.14898 0.15261 0.15909 0.16520 0.17257 0.17825 0.18957 0.20760 0.22407 0.23738 0.24612 0.25723 0.26031 0.26076 0.27985 0.28955 0.30295 0.34141 0.35185 0.36274 0.37752 0.40133 0.41103 0.42569 0.45971 0.49441 0.50590 0.51467 0.56455 0.61308 0.63944 0.64730 0.68937 0.69741 0.73321 0.74649 0.76217 0.76757 0.81992 0.83075 0.84664 0.86851 0.90154 0.90425 0.94403 0.98592 1.02554 1.03859 1.05098 1.06367 1.07273 1.10489 1.12786 1.23382 1.25119 1.39070 1.57178 1.63310 1.71269 5.87658 5.89833 5.91530 8.72477 22.34576 22.40189 22.47940 22.55506 22.60522 22.62967 41.45355 41.49195 41.52517 217.60926 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 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 -100.70009 -18.82186 -18.81888 -18.77630 -10.06162 -10.04525 -9.96866 -9.95043 -9.94079 -9.90561 -9.17880 -7.00319 -6.99247 -6.99076 -1.02680 -1.02157 -0.94457 -0.77493 -0.74800 -0.71524 -0.65438 -0.58432 -0.52233 -0.50723 -0.47199 -0.46709 -0.44329 -0.43091 -0.41862 -0.41120 -0.40611 -0.36935 -0.36780 -0.36289 -0.35532 -0.34081 -0.32531 -0.31426 -0.27837 -0.27564 -0.27047 -0.26474 -0.24321 -0.09758 -0.06053 -0.04199 0.03950 0.06834 0.08256 0.09542 0.09940 0.13196 0.14094 0.14898 0.15261 0.15909 0.16520 0.17257 0.17825 0.18957 0.20760 0.22407 0.23738 0.24612 0.25723 0.26031 0.26076 0.27985 0.28955 0.30295 0.34141 0.35185 0.36274 0.37752 0.40133 0.41103 0.42569 0.45971 0.49441 0.50590 0.51467 0.56455 0.61308 0.63944 0.64730 0.68937 0.69741 0.73321 0.74649 0.76217 0.76757 0.81992 0.83075 0.84664 0.86851 0.90154 0.90425 0.94403 0.98592 1.02554 1.03859 1.05098 1.06367 1.07273 1.10489 1.12786 1.23382 1.25119 1.39070 1.57178 1.63310 1.71269 5.87658 5.89833 5.91530 8.72477 22.34576 22.40189 22.47940 22.55506 22.60522 22.62967 41.45355 41.49195 41.52517 217.60926 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00107 0.00000 0.00006 0.00205 -0.00013 0.00002 0.02154 0.02390 -0.00788 0.00998 -0.00434 -0.00524 -0.00496 -0.00835 -0.00113 0.00030 -0.00558 -0.00038 0.00445 0.00046 -0.00148 0.00099 0.00030 -0.00087 -0.00001 -0.00001 -0.00001 0.00000 0.00024 -0.00001 -0.00054 -0.00015 -0.00005 -0.00037 -0.00883 0.00030 -0.00041 -0.00104 -0.00365 0.00116 0.00011 -0.00083 -0.00224 0.00004 -0.00031 -0.00206 0.00214 0.00008 -0.00006 -0.00044 -0.00185 -0.00005 -0.00155 -0.00023 -0.00379 0.00283 -0.00567 0.00014 0.00023 -0.00719 -0.00221 -0.00034 0.00464 -0.00719 -0.00031 -0.00169 0.00004 0.00490 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0.10655 0.02268 -0.14201 0.14109 -0.05972 0.04897 0.37288 -0.16394 0.55915 0.01512 -0.54878 -0.90225 0.32800 0.16568 -0.08768 0.41178 0.49846 0.05115 -0.02051 -0.03399 -0.10900 0.00012 -0.00008 -0.00101 0.00122 0.00213 -0.00306 0.01852 0.00203 0.01021 -0.00108 -0.00043 -0.00328 0.00199 0.00025 0.00001 -0.00001 0.00013 0.00004 0.00018 0.00038 0.00034 0.00016 0.00027 0.00372 0.00020 -0.00006 0.00001 0.00002 0.00012 -0.00193 -0.00119 -0.00252 0.00137 0.00275 0.00652 0.02832 -0.01481 0.00299 -0.01248 0.01377 0.04350 -0.00178 0.00896 -0.03180 0.03075 -0.07716 0.00951 -0.07136 0.04067 -0.08167 0.11676 -0.05256 0.00477 -0.00398 0.06960 -0.00286 0.01055 0.00098 -0.05065 0.01232 0.14125 -0.29621 -0.66865 0.21990 0.32815 0.25255 -0.45034 0.38642 1.38769 -0.35086 0.66050 0.44346 -1.17047 0.86324 -0.01899 -0.08755 -0.07514 -0.19327 0.02843 -0.13986 -0.02660 0.27770 0.45855 0.18000 0.05961 0.17850 0.08182 0.13761 -0.04087 0.34375 0.37395 0.70167 -0.28340 0.37128 0.23734 0.07489 0.09999 0.05593 0.02112 0.15843 0.10299 -0.01933 0.12389 -0.10786 -0.16595 0.00450 0.32029 0.81939 -0.28968 -0.27991 -0.85567 -0.88842 0.46178 -0.84131 -0.00121 1.10666 1.60680 -0.84907 -0.14941 -0.09154 -0.03659 -0.24061 0.00560 -0.01154 0.01595 0.07111 -0.00081 -0.00088 0.00762 -0.01221 -0.02244 0.00244 -0.08968 -0.01383 -0.13221 0.02825 -0.00055 -0.00237 -0.00018 -0.00257 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97479 1.01103 1.08832 0.92235 1.79132 1.79559 1.79992 0.22867 0.22812 0.22832 0.77171 0.82833 0.87788 0.76509 0.83935 0.97071 1.13243 0.85925 0.95343 0.89840 0.97557 1.18250 1.25223 0.14941 0.38994 0.46759 1.13254 0.85916 0.97679 0.85903 1.31352 1.04963 1.01132 0.44774 0.21081 0.38208 1.13260 0.85905 0.98967 0.84724 1.28176 1.08280 0.99447 0.38638 0.17657 0.34495 1.17421 0.81421 0.72413 0.65878 0.83878 0.90571 0.95214 0.08037 0.13018 0.22682 1.17424 0.81423 0.73049 0.61212 0.82350 0.90964 0.95653 -0.00410 0.12004 0.24052 1.17466 0.81399 0.80620 0.24343 0.85967 0.85456 0.71676 0.03626 0.06341 0.17585 1.17445 0.81422 0.75150 0.60404 0.69826 0.89310 0.97952 0.02606 0.09294 0.19558 1.17421 0.81437 0.72608 0.68340 0.89235 0.89230 0.93712 0.16103 0.15924 0.22951 1.17487 0.81376 0.79944 0.53898 0.85326 0.85105 0.66842 0.09085 0.06293 0.18370 0.50378 0.22862 0.50430 0.22886 0.49881 0.21131 0.49976 0.21484 0.51273 0.25518 0.51286 0.25554 0.50689 0.27821 0.50826 0.25972 0.50828 0.25996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C H H H H H H H H H -0.089351 -0.260729 -0.242626 -0.095495 -0.505330 -0.377212 0.255209 -0.229682 -0.669601 -0.037257 0.267602 0.266840 0.289886 0.285395 0.232089 0.231595 0.214904 0.232011 0.231751 0.00000 -1.73913609e+00 -1.64369881e-01 5.51144341e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4204 -0.4178 0.1401 4.4424 -70.6658 -74.4072 -62.9157 3.4598 0.2152 -0.0696 -1.3362 -5.0776 6.4138 3.4598 0.2152 -0.0696 -198.4864 -21.4164 1.3675 -28.7122 4.6219 1.6810 -23.0237 -5.8235 1.3307 -1.1130 -3767.8862 -410.4202 -85.5252 -104.7949 12.4573 -84.1434 -1.0908 9.7720 -0.9748 -717.4691 -621.7229 -72.0163 -2.6516 4.5513 -38.0176 0 -919.1374941 6.881E-9 3.349E-4 -0.99344,-3.7751001,4.76854,2.5722515,0.159983,-0.0517244 C01 [X(C6H9Cl1O3)] -1.7391361 -0.1643699 0.0551144 @ -0.000335021 -0.000336684 0.000138668 -0.000295583 0.000853584 -0.000173735 -0.000194832 -0.000437751 -0.000247438 -0.000179859 -0.000155178 0.000272740 0.000313198 -0.000079400 -0.000107588 -0.000097795 -0.000113699 0.000313910 -0.000061732 0.000033371 0.000571929 0.000892522 -0.000999589 0.000035173 -0.000384672 0.000188256 0.000000674 0.000717628 0.000726846 -0.000709612 0.000120057 0.000169379 0.000104282 -0.000008528 0.000243965 -0.000144861 0.000008144 -0.000241230 0.000048402 -0.000034042 -0.000190502 -0.000106826 -0.000237556 -0.000066598 -0.000104202 -0.000233721 -0.000100317 0.000113236 -0.000265861 -0.000091263 0.000010453 0.000137601 0.000293972 0.000209325 0.000140053 0.000302837 -0.000224532 155.5154 AuxInfo=1/0/N:9,8,6,5,10,7,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCC3CCC3HHHHHHHHH/rB:;;;;s5;s2s3s5;s2;s8;s1s4s6;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000084648 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.5154 0 1 AuxInfo=1/0/N:9,8,6,5,10,7,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCC3CCC3HHHHHHHHH/rB:;;;;s5;s2s3s5;s2;s8;s1s4s6;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16517.inp" -scrdir="/scratch/" chk=000084648-Freq.chk nprocshared=8 mem=31GB #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 000084648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000984 0.000337 0.161981 0.039492 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.931007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.9851849040 126 288 126 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,8,6,5,10,7,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCC3CCC3HHHHHHHHH/rB:;;;;s5;s2s3s5;s2;s8;s1s4s6;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.556603 0.000000 5.422698 2.333193 0.000000 2.740713 5.219394 5.138198 0.000000 4.242760 2.391112 2.474582 2.921823 0.000000 2.820581 3.743956 2.832384 2.478004 1.539636 0.000000 5.329675 1.390119 1.253899 4.423075 1.521582 2.517800 0.000000 7.783194 1.502171 2.765718 6.679455 3.789445 4.971928 2.454960 0.000000 8.980772 2.425734 4.252042 7.527191 4.799289 6.165081 3.719320 1.524386 0.000000 1.917604 4.923079 4.332154 1.224122 2.533659 1.508092 3.869448 6.281473 7.331844 0.000000 4.582216 2.649144 3.162609 2.859403 1.105834 2.196869 2.149246 4.068565 4.891083 2.786891 0.000000 4.595505 2.605319 3.195109 2.923267 1.105238 2.199257 2.152153 4.041389 4.831384 2.818989 1.761036 0.000000 2.938649 4.064269 2.726974 3.165143 2.199103 1.106177 2.756642 5.119911 6.417039 2.132569 2.591561 3.121772 0.000000 2.925485 4.060850 2.817430 3.175507 2.200969 1.106003 2.791903 5.134370 6.399900 2.131891 3.121797 2.573071 1.748314 0.000000 7.839465 2.121906 2.691412 6.994093 4.103217 5.097569 2.698976 1.104940 2.203779 6.477890 4.633639 4.271224 5.287825 5.018819 0.000000 7.880869 2.121933 2.718606 6.973094 4.106927 5.133055 2.711065 1.105007 2.203569 6.489812 4.266149 4.611425 5.041771 5.374467 1.791068 0.000000 9.902414 3.398195 4.896557 8.578300 5.789194 7.082573 4.581667 2.161489 1.105012 8.319692 5.915893 5.866088 7.257442 7.250121 2.552661 2.552323 0.000000 9.098757 2.681342 4.682503 7.450139 4.890114 6.323574 4.003272 2.180545 1.103740 7.375537 4.729523 4.979866 6.531929 6.735630 3.118510 2.553026 1.790190 0.000000 9.062893 2.681148 4.666546 7.469829 4.886945 6.294742 3.994937 2.180145 1.103684 7.365039 5.063342 4.666734 6.723483 6.455435 2.552749 3.118085 1.790248 1.790299 0.000000 C6H9ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,8,6,5,10,7,1,4,3,2/CRV:5.3,6.3,8.1,9.1/rA:19ClOO1O1CCC3CCC3HHHHHHHHH/rB:;;;;s5;s2s3s5;s2;s8;s1s4s6;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.6357784 0.3422134 0.3153725 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= 16889 LenC2= 3047 LenP2D= 10325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.74D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -918.854113415955 -918.500384831996 0.353728583959 -918.931084387384 -0.430699555387 -919.119534464092 -0.188450076708 -919.120810871116 -0.001276407024 -919.135680499409 -0.014869628293 -919.137164615050 -0.001484115641 -919.137440409975 -0.000275794925 -919.137451666715 -0.000011256740 -919.137458861147 -0.000007194432 -919.137499615894 -0.000040754747 -919.137499665871 -0.000000049977 -919.137499567337 0.000000098534 -919.137499742477 -0.000000175140 -919.137499758170 -0.000000015693 -919.137499758495 -0.000000000326 -919.137499758527 -0.000000000032 -919.137499758527 0.000000000000 -919.137499759 18 9.157244181859e+02 -3.305652056523e+03 9.018049536745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33041905. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.95D-15 1.67D-09 XBig12= 1.30D+02 3.78D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.95D-15 1.67D-09 XBig12= 6.60D+01 1.67D+00. 57 vectors produced by pass 2 Test12= 5.95D-15 1.67D-09 XBig12= 3.71D-01 8.75D-02. 57 vectors produced by pass 3 Test12= 5.95D-15 1.67D-09 XBig12= 3.21D-04 3.05D-03. 36 vectors produced by pass 4 Test12= 5.95D-15 1.67D-09 XBig12= 3.45D-08 3.10D-05. 8 vectors produced by pass 5 Test12= 5.95D-15 1.67D-09 XBig12= 3.61D-12 3.56D-07. 2 vectors produced by pass 6 Test12= 5.95D-15 1.67D-09 XBig12= 9.15D-16 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.705 10.493 82.442 -0.228 -0.424 52.494 158.604 34.334 186.216 -0.940 -1.558 82.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.200S 2017-06-14T16:17:32.000+02:00 -100.70009 -18.82186 -18.81888 -18.77631 -10.06162 -10.04525 -9.96866 -9.95043 -9.94079 -9.90561 -9.17879 -7.00319 -6.99246 -6.99075 -1.02680 -1.02157 -0.94457 -0.77493 -0.74800 -0.71524 -0.65438 -0.58432 -0.52233 -0.50722 -0.47199 -0.46709 -0.44329 -0.43091 -0.41862 -0.41120 -0.40611 -0.36935 -0.36780 -0.36289 -0.35532 -0.34081 -0.32531 -0.31426 -0.27837 -0.27564 -0.27047 -0.26474 -0.24321 -0.09758 -0.06053 -0.04199 0.03950 0.06834 0.08256 0.09543 0.09940 0.13197 0.14094 0.14898 0.15261 0.15909 0.16519 0.17257 0.17825 0.18957 0.20760 0.22407 0.23739 0.24612 0.25723 0.26031 0.26076 0.27985 0.28955 0.30295 0.34140 0.35185 0.36275 0.37752 0.40134 0.41106 0.42569 0.45971 0.49441 0.50591 0.51468 0.56455 0.61307 0.63944 0.64730 0.68936 0.69741 0.73326 0.74649 0.76217 0.76759 0.81993 0.83077 0.84665 0.86850 0.90154 0.90425 0.94402 0.98591 1.02554 1.03859 1.05098 1.06367 1.07272 1.10489 1.12784 1.23382 1.25119 1.39070 1.57177 1.63310 1.71270 5.87657 5.89833 5.91532 8.72478 22.34576 22.40189 22.47940 22.55506 22.60522 22.62967 41.45355 41.49195 41.52516 217.60927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C H H H H H H H H H -0.089342 -0.260750 -0.242642 -0.095475 -0.505320 -0.377188 0.255238 -0.229673 -0.669605 -0.037294 0.267594 0.266833 0.289885 0.285391 0.232080 0.231596 0.214904 0.232014 0.231754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C C C C -0.089342 -0.260750 -0.242642 -0.095475 0.029108 0.198088 0.255238 0.234003 0.009067 -0.037294 0.00000 1.74618788e+00 5.72109087e-02 4.67467692e-02 1.16704758e+02 1.04927117e+01 8.24422566e+01 -2.27951861e-01 -4.24088666e-01 5.24942593e+01 -6.7089 0.0026 0.0030 0.0030 1.9033 5.9511 22.5861 37.0622 65.2750 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 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 5.7851 36.9183 64.8817 71.0925 89.2755 149.7289 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