Gaussian 09 GINC-KIMIK2098 CBGUSER 000006980 EM64L-G09RevD.01 14-Apr-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 169.52209999999997 0 1 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31873.inp" -scrdir="/scratch/" chk=000006980.chk nprocshared=8 mem=21GB #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 000006980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 11 10 7 15 5 5 6 7 8 9 10 12 11 13 11 14 1.7208 1.3635 0.9691 1.2537 1.2538 1.4221 1.3948 1.3949 1.395 1.3947 1.088 1.3949 1.0866 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 5 5 7 2 2 6 6 6 10 7 7 11 1 1 8 9 9 10 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 4 6 6 7 8 8 6 9 9 10 12 12 11 13 13 8 11 11 10 14 14 110.6514 122.2044 118.8976 118.898 120.736 119.261 120.0029 121.0835 118.922 119.9944 120.001 121.3799 118.6191 120.0003 120.3753 119.6244 120.0324 119.9636 120.004 119.9974 119.1937 120.8089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 3 3 4 4 5 5 8 8 5 5 7 7 2 2 6 6 6 6 12 12 7 7 13 13 1 1 8 8 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 7 8 7 8 2 9 2 9 10 12 10 12 11 13 11 13 1 11 1 11 10 14 10 14 9 14 9 14 23.495 -156.4513 179.9293 0.0001 -0.0898 179.981 0.1208 -179.9335 -179.9505 -0.0047 179.9345 -0.0456 0.0047 -179.9754 179.9469 -0.0347 0.0 -179.9816 -179.9512 0.0 0.0295 179.9807 0.0047 179.9878 179.9865 -0.0305 179.9465 -0.0363 -0.0047 -179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2854 LenP2D= 10243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.71D-04 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 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01387 0.01835 0.02000 0.02152 0.02156 0.02156 0.02157 0.02157 0.02161 0.02179 0.06574 0.09168 0.14859 0.15908 0.16001 0.18049 0.20249 0.22220 0.22703 0.24700 0.25001 0.25376 0.26156 0.29509 0.34989 0.35139 0.35208 0.35801 0.39744 0.42708 0.44260 0.45558 0.46449 0.47416 0.49612 0.57230 0.71108 0.75368 0.80225 RFO step: Lambda=-4.00554988D-06. 1 2 3 0.00093113 0.00000117 0.00000000 0.00000114 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.43223 2.58813 1.93269 2.42207 2.49837 2.75290 2.71341 2.68340 2.68631 2.63518 2.06426 2.64832 2.06529 2.68431 2.06664 1.87395 2.13186 2.09753 2.05379 2.09926 2.06188 2.12205 2.16297 2.06146 2.05876 2.06526 2.07970 2.13822 2.10821 2.05823 2.11675 2.08664 2.07429 2.12225 2.08985 2.09935 2.09398 -0.00404 3.13797 -3.14008 0.00330 0.00097 -3.13883 0.00222 -3.13979 -3.14122 -0.00005 3.14059 -0.00176 0.00082 -3.14154 3.14079 -0.00183 -0.00040 3.14016 3.14081 -0.00115 0.00001 3.14124 0.00009 3.14055 -3.14044 0.00002 -3.14124 0.00148 0.00071 -3.13975 -0.00029 0.00009 0.00041 0.00025 0.00133 -0.00010 0.00052 -0.00014 -0.00003 -0.00006 0.00015 -0.00010 0.00000 0.00023 0.00009 -0.00012 -0.00005 -0.00010 0.00015 0.00027 -0.00019 -0.00008 0.00011 -0.00001 -0.00010 0.00018 -0.00007 -0.00011 0.00006 -0.00004 -0.00002 0.00003 0.00012 -0.00014 0.00008 -0.00007 -0.00001 0.00006 0.00006 -0.00003 -0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00049 -0.00023 0.00012 -0.00007 0.00033 -0.00012 0.00055 0.00053 0.00009 0.00037 -0.00002 0.00024 0.00003 0.00030 0.00010 -0.00087 -0.00007 0.00035 -0.00028 0.00028 0.00025 -0.00052 -0.00013 -0.00014 0.00027 0.00045 0.00013 -0.00057 -0.00005 0.00020 -0.00015 0.00023 0.00013 -0.00037 0.00022 -0.00018 -0.00004 0.00198 0.00161 0.00093 0.00061 -0.00006 -0.00038 -0.00094 -0.00058 -0.00061 -0.00025 0.00044 0.00025 0.00012 -0.00008 0.00067 0.00013 0.00033 -0.00021 -0.00013 -0.00007 0.00008 0.00014 -0.00028 -0.00035 0.00027 0.00021 0.00021 0.00027 0.00015 0.00021 -0.00084 0.00013 0.00132 0.00010 0.00204 -0.00094 0.00078 -0.00052 -0.00007 -0.00043 0.00046 -0.00038 -0.00004 0.00044 0.00021 -0.00041 -0.00001 -0.00004 0.00005 0.00022 -0.00029 0.00008 -0.00018 0.00066 -0.00048 0.00043 -0.00020 -0.00024 0.00020 -0.00020 0.00000 0.00010 0.00039 -0.00049 0.00026 -0.00027 0.00001 0.00071 0.00085 -0.00035 -0.00165 0.00081 -0.00050 -0.00116 -0.00129 0.00019 0.00006 0.00034 0.00126 -0.00098 -0.00006 0.00046 0.00120 0.00058 0.00133 0.00107 0.00129 0.00012 0.00034 -0.00029 0.00061 -0.00107 -0.00016 -0.00046 -0.00136 -0.00068 -0.00158 -0.00134 -0.00009 0.00143 0.00003 0.00237 -0.00106 0.00132 0.00002 0.00002 -0.00005 0.00044 -0.00014 0.00000 0.00075 0.00031 -0.00128 -0.00008 0.00031 -0.00023 0.00049 -0.00005 -0.00045 -0.00031 0.00052 -0.00021 0.00088 -0.00007 -0.00081 0.00015 0.00000 -0.00015 0.00033 0.00052 -0.00085 0.00048 -0.00045 -0.00003 0.00269 0.00246 0.00058 -0.00104 0.00074 -0.00088 -0.00210 -0.00187 -0.00041 -0.00019 0.00079 0.00151 -0.00086 -0.00014 0.00112 0.00133 0.00091 0.00112 0.00095 0.00123 0.00020 0.00048 -0.00058 0.00027 -0.00079 0.00005 -0.00025 -0.00109 -0.00053 -0.00137 3.43089 2.58804 1.93413 2.42210 2.50074 2.75184 2.71473 2.68342 2.68632 2.63512 2.06469 2.64818 2.06529 2.68506 2.06695 1.87268 2.13179 2.09784 2.05356 2.09975 2.06184 2.12160 2.16266 2.06199 2.05854 2.06614 2.07963 2.13741 2.10836 2.05822 2.11661 2.08697 2.07481 2.12140 2.09033 2.09891 2.09395 -0.00135 3.14043 -3.13950 0.00226 0.00172 -3.13971 0.00012 3.14152 3.14155 -0.00024 3.14138 -0.00025 -0.00005 3.14150 -3.14127 -0.00050 0.00051 3.14128 -3.14143 0.00008 0.00021 -3.14147 -0.00049 3.14081 -3.14123 0.00007 -3.14149 0.00039 0.00019 -3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001330 0.000204 0.003668 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344761e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 6 6 7 8 8 9 9 10 11 10 7 15 5 5 6 7 8 9 10 12 11 13 11 14 1.8163 1.3696 1.0227 1.2817 1.3221 1.4568 1.4359 1.42 1.4215 1.3945 1.0924 1.4014 1.0929 1.4205 1.0936 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0013|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 3 3 4 5 5 7 2 2 6 6 6 10 7 7 11 1 1 8 9 9 10 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 4 6 6 7 8 8 6 9 9 10 12 12 11 13 13 8 11 11 10 14 14 107.3697 122.1468 120.1798 117.6734 120.2785 118.1371 121.5843 123.9289 118.1131 117.958 118.3307 119.1582 122.5112 120.7913 117.9277 121.281 119.5558 118.8482 121.596 119.7397 120.284 119.9763 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 15 15 3 3 4 4 5 5 8 8 5 5 7 7 2 2 6 6 6 6 12 12 7 7 13 13 1 1 8 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 7 8 7 8 2 9 2 9 10 12 10 12 11 13 11 13 1 11 1 11 10 14 10 14 9 14 9 -0.2317 179.7924 -179.9135 0.189 0.0557 -179.8418 0.1272 180.1031 180.0211 -0.003 179.9428 -0.1009 0.0467 180.003 -180.0458 -0.1049 -0.0231 179.9177 -180.0446 -0.0658 0.0006 -180.0205 0.0052 179.9401 -179.9337 0.0012 -179.98 0.0848 0.0409 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.873874 0.000000 5.210572 4.078675 0.000000 6.257929 2.468899 2.195239 0.000000 5.130730 2.826120 1.253704 1.253756 0.000000 4.000152 2.401722 2.305961 2.306010 1.422141 0.000000 4.510610 1.363455 3.575777 2.742761 2.448596 1.394823 0.000000 2.703492 3.669225 2.712447 3.563795 2.430570 1.394943 2.416044 0.000000 3.999575 2.375904 4.721863 4.136656 3.722210 2.416029 1.395045 2.789761 0.000000 1.720808 4.153094 4.106732 4.720984 3.710155 2.415940 2.789802 1.394731 2.416003 0.000000 2.702741 3.652321 4.933096 4.949162 4.211837 2.789776 2.416132 2.415972 1.394860 1.394938 0.000000 2.828108 4.566601 2.424150 3.922105 2.674823 2.170260 3.411097 1.087961 3.877495 2.140693 3.392433 0.000000 4.853253 2.616455 5.688668 4.805467 4.604041 3.403280 2.158704 3.876381 1.086637 3.398210 2.150552 4.964056 0.000000 2.865822 4.519899 5.999407 6.012181 5.298794 3.876696 3.395715 3.406398 2.146230 2.163478 1.086998 4.293855 2.462199 0.000000 6.292690 0.969144 3.631256 1.745554 2.412708 2.478883 1.931399 3.851780 3.163488 4.594789 4.324161 4.593403 3.518977 5.266195 0.000000 1.7730901 0.6520682 0.4768593 -10.01536 -9.99065 -9.99034 -9.95476 -9.95444 -9.94536 -9.21222 -7.03777 -7.02397 -7.02341 -1.17054 -1.02217 -0.99591 -0.86566 -0.82483 -0.77252 -0.70980 -0.67571 -0.59949 -0.58630 -0.52617 -0.51624 -0.51248 -0.49512 -0.45953 -0.45214 -0.43143 -0.41026 -0.39062 -0.38104 -0.36783 -0.33586 -0.30486 -0.29676 -0.29101 -0.28133 -0.27677 -0.25835 -0.23281 -0.14926 -0.07126 -0.05735 -0.00396 0.05057 0.07286 0.09047 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0.02521 0.01266 0.00442 -0.00093 -0.00060 0.01615 0.00153 0.00176 0.00046 0.00012 0.00753 0.00015 0.00041 0.00040 0.00065 0.00086 -0.00059 -0.00072 0.00342 0.00230 -0.00055 0.00168 0.00408 -0.00002 -0.00001 -0.00079 -0.00567 0.00105 0.00070 -0.01382 -0.00303 -0.00102 0.00369 -0.01625 -0.00882 -0.01304 0.03714 -0.00414 0.01262 0.04121 -0.04329 0.02109 0.00256 0.01646 0.13242 -0.13716 -0.00593 -0.04475 -0.01863 0.01775 -0.00509 0.00085 -0.01675 0.02463 -0.01579 -0.00360 -0.00335 -0.01667 -0.33333 -0.17003 0.00103 -0.13872 -0.83529 0.25309 -0.01779 -0.46922 0.38933 -0.14327 1.06036 0.26522 0.39000 -0.41202 1.07588 0.06054 0.11873 -0.08869 -1.35366 -2.34767 0.96186 0.25387 1.11728 0.41058 -0.01149 -0.61385 -0.37995 0.30123 0.17870 1.11434 0.37600 0.06498 -0.03382 0.21986 1.40201 -2.91079 1.29888 0.92207 -0.71878 -0.34987 0.06989 0.23666 0.13290 -0.18865 0.47274 -1.14635 0.06101 0.25045 -0.45819 0.69299 1.20432 -0.64425 0.58353 0.93661 1.52086 0.61395 -1.09743 2.73492 1.76304 -0.06899 3.09925 0.50284 -0.38027 0.11425 0.00013 0.01430 0.10744 -0.30218 -0.09438 -0.14174 -0.09585 -0.04328 0.03248 -0.06327 -0.05275 -0.04552 -0.04832 0.00253 -0.06168 0.00000 0.00005 -0.00003 0.00032 -0.00010 0.00011 0.00006 0.00010 0.00003 0.00003 -0.00016 -0.00003 0.00000 -0.00001 0.00000 0.01109 0.11254 -0.04700 -0.02840 0.03998 -0.02251 0.07199 0.06367 -0.00010 -0.16115 -0.12624 0.02061 -0.04694 -0.01333 -0.05188 0.04789 -0.03065 0.01737 0.06560 0.04097 -0.01284 -0.10772 0.00433 -0.01773 -0.00890 -0.00447 -0.04543 0.02398 0.01865 0.00724 0.01439 0.03464 0.00277 0.10713 0.05551 0.11270 -0.01157 0.01025 -0.05515 -0.11089 -0.01411 0.02320 -0.07947 -0.06723 -0.07039 0.00402 0.04794 -0.01582 -0.00112 0.05725 0.05111 -0.02511 0.06252 -0.01880 -0.04756 -0.04975 -0.01257 -0.05811 -0.04428 0.01202 0.00726 -0.11029 -0.12732 0.11646 0.16265 0.09563 -0.10659 -0.10646 -0.01164 -0.09786 0.14520 0.04754 0.08132 -0.19894 0.10178 -0.06155 0.20411 0.05183 -0.13398 -0.16092 0.09222 -0.23475 -0.24665 -0.02826 0.53072 -0.19304 0.91899 -0.64778 -0.11370 0.02527 -0.08309 -0.19348 -0.02538 0.09141 -0.60448 0.20362 0.00075 -0.00016 0.00223 0.00272 -0.00290 -0.00238 0.00627 -0.00140 0.00647 0.00238 0.00662 -0.00421 -0.02859 0.00388 0.00047 0.00001 -0.00035 -0.00003 0.00038 0.00006 -0.00028 0.00024 -0.00010 0.00005 0.00027 0.00104 0.00038 -0.00008 0.00004 0.00005 -0.00130 -0.00305 0.00274 0.00067 0.00125 -0.00434 0.03061 0.01335 0.00215 -0.10632 -0.04191 0.04214 -0.02520 -0.04843 -0.05537 0.00191 -0.01108 0.01313 0.05431 0.00561 -0.01432 -0.05362 0.03236 0.00100 0.03364 -0.01583 0.00626 -0.03838 0.05642 -0.01153 0.00983 0.13991 -0.01031 0.55023 0.35807 0.89751 -0.24639 0.09476 -0.22157 -1.01092 -0.07592 0.36466 -0.89353 -0.66250 -0.52158 -0.19538 0.27317 -0.08124 0.36988 0.23544 0.15189 -0.11049 0.22934 0.03226 0.15204 0.18722 0.02480 -0.39824 -0.74798 -0.18933 -0.09400 -0.43642 -0.07901 0.21471 0.12544 0.20963 -0.33103 0.48253 -0.08393 0.28569 -0.40128 -0.33162 -0.13381 0.76144 -0.12227 -0.03632 -0.45850 0.04446 0.21322 0.49454 0.24211 -1.93808 1.28825 -1.01607 -1.18580 1.58339 -1.00452 0.49482 0.48911 -0.30792 0.34367 -0.08374 0.32507 -0.23865 0.54385 -0.20135 -0.00536 -0.01025 -0.00321 -0.02891 -0.01730 0.00509 -0.02561 0.01759 -0.03079 -0.02391 -0.00104 0.00659 -0.00306 0.00582 -0.00575 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97444 1.00985 1.09000 0.92393 1.78917 1.79712 1.80251 0.22778 0.22718 0.22747 0.75809 0.85854 0.91902 0.64018 0.80631 0.95763 1.13221 0.85951 0.94553 0.87895 1.03323 1.22132 1.23815 0.19965 0.40376 0.47007 1.13268 0.85887 0.98718 0.92425 1.37862 0.89463 1.04377 0.43765 0.17034 0.35633 1.13260 0.85897 0.97595 0.93172 1.06082 1.20826 1.07634 0.27151 0.34076 0.38511 1.15950 0.83053 0.89574 0.58287 1.00800 0.97698 0.99007 0.15565 0.05888 0.30340 1.17417 0.81400 0.76290 0.27890 0.83344 0.92306 0.90134 -0.06753 -0.11879 0.23520 1.17438 0.81396 0.78078 0.26250 0.87196 0.89580 0.80164 0.01070 0.03249 0.18009 1.17432 0.81402 0.75270 0.54070 0.90199 0.97475 0.76251 -0.00522 0.18134 0.19427 1.17431 0.81410 0.75403 0.52541 0.90294 0.96042 0.78461 -0.01268 0.15779 0.23340 1.17431 0.81402 0.74910 0.61487 0.85647 0.91095 0.84967 -0.03994 -0.02058 0.25554 1.17439 0.81404 0.75957 0.51439 0.96076 0.91399 0.74382 0.13553 -0.05597 0.21110 0.50524 0.18537 0.51062 0.21379 0.51369 0.21693 0.47086 0.15331 2.7990 1.9337 0.6792 3.4691 -75.0908 -71.7775 -69.1909 0.5416 -1.7713 1.1232 -3.0711 0.2422 2.8288 0.5416 -1.7713 1.1232 -48.3895 30.6330 -0.4841 -1.6839 30.9889 3.7858 -29.8347 5.7685 1.4742 -2.8884 -1839.4146 -781.9990 -68.4682 77.7608 -8.0829 97.7990 1.4908 0.8380 -0.5336 -429.5832 -310.0586 -143.7102 6.4111 -4.2030 30.1077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.018087 0.000000 5.344180 4.218228 0.000000 6.429677 2.555552 2.279022 0.000000 5.246473 2.937356 1.281705 1.322082 0.000000 4.098137 2.476449 2.375339 2.378873 1.456770 0.000000 4.649838 1.369581 3.673421 2.795614 2.508634 1.435875 0.000000 2.782442 3.764480 2.774501 3.658007 2.467711 1.419993 2.492772 0.000000 4.103080 2.394019 4.823877 4.215140 3.790273 2.448748 1.421533 2.846421 0.000000 1.816256 4.202551 4.167879 4.794922 3.738501 2.416679 2.833801 1.394475 2.440651 0.000000 2.793947 3.683685 5.026238 5.033380 4.269476 2.812855 2.454468 2.457217 1.401432 1.420476 0.000000 2.951925 4.644754 2.426018 3.974143 2.659839 2.172815 3.471717 1.092357 3.938507 2.185224 3.459985 0.000000 4.973164 2.590133 5.784779 4.860554 4.664598 3.432877 2.161129 3.939216 1.092906 3.441736 2.179223 5.031168 0.000000 2.915139 4.561639 6.093233 6.106615 5.362920 3.906397 3.446056 3.440218 2.169283 2.183140 1.093620 4.358366 2.520426 0.000000 6.433580 1.022737 3.640882 1.654540 2.392976 2.485702 1.938575 3.898336 3.235795 4.637597 4.392183 4.596718 3.583946 5.360189 0.000000 1.6835401 0.6240176 0.4552689 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2845 LenP2D= 10153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.31D-04 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -970.419768612279 -970.231753323232 0.188015289047 -970.561054379374 -0.329301056142 -970.625732635190 -0.064678255816 -970.681555005069 -0.055822369880 -970.691527231566 -0.009972226496 -970.719321374745 -0.027794143179 -970.721054163501 -0.001732788756 -970.721299888934 -0.000245725434 -970.721314458298 -0.000014569364 -970.721316428436 -0.000001970138 -970.721470820770 -0.000154392334 -970.721470512962 0.000000307808 -970.721470782740 -0.000000269778 -970.721470933247 -0.000000150507 -970.721471010790 -0.000000077543 -970.721471011500 -0.000000000711 -970.721471011532 -0.000000000031 -970.721471011548 -0.000000000017 -970.721471012 19 9.681767706660e+02 -3.625021762061e+03 1.017873112480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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. 1.10121769e+00 7.60760473e-01 2.67234015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 0.035724593 -0.024469096 0.000077080 0.022905471 0.040671472 -0.001328857 0.000220459 -0.046621240 -0.001764470 -0.057153523 0.035301370 0.004890683 0.026370777 -0.014776877 0.000486911 0.018285205 -0.008171982 0.000861864 -0.016498962 0.017950374 0.001424257 0.013862960 -0.015868523 0.000369878 0.012514116 0.007351146 -0.002708184 -0.029883730 0.007451912 -0.000147432 0.003914559 0.015634158 -0.001010334 -0.005106300 -0.003169266 -0.000018382 -0.003373297 0.004085179 0.000270100 0.005056289 0.001112208 0.000249630 -0.026838617 -0.016480835 -0.001652744 0.057153523 0.018641956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.743181210864 -970.743261507425 -0.000080296561 -970.743252581106 0.000008926319 -970.743263568662 -0.000010987556 -970.743263486304 0.000000082358 -970.743419429196 -0.000155942892 -970.743416446963 0.000002982233 -970.743419638373 -0.000003191410 -970.743419663559 -0.000000025186 -970.743419718629 -0.000000055070 -970.743419732215 -0.000000013586 -970.743419732893 -0.000000000678 -970.743419732935 -0.000000000041 -970.743419732937 -0.000000000002 -970.743419733 14 9.672758889589e+02 -3.594032005808e+03 1.002961412418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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 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 -100.728236 -18.827108 -18.827099 -18.822232 -14.237368 -10.026461 -10.003451 -10.000290 -9.964009 -9.963361 -9.953359 -9.207165 -7.033209 -7.019042 -7.018694 -1.133702 -1.015083 -0.974250 -0.850562 -0.805606 -0.765474 -0.710777 -0.671316 -0.598035 -0.586324 -0.524106 -0.512195 -0.494020 -0.492292 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57.395694 57.397096 57.382958 80.066122 105.852069 105.844582 105.839739 561.919003 9.672758889589D+02 PT550.700S 2017-04-14T09:49:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C H H H H 0.022923 -0.382372 -0.184322 -0.242047 0.038381 0.263304 0.175708 -0.291389 -0.294335 -0.164411 -0.171627 0.309386 0.275591 0.269388 0.375822 0.00000 -10.02646 -10.00345 -10.00029 -9.96401 -9.96336 -9.95336 -9.20716 -7.03321 -7.01904 -7.01869 -1.13370 -1.01508 -0.97425 -0.85056 -0.80561 -0.76547 -0.71078 -0.67132 -0.59803 -0.58632 -0.52411 -0.51219 -0.49402 -0.49229 -0.45984 -0.44779 -0.43524 -0.40478 -0.38765 -0.38489 -0.36041 -0.34640 -0.30096 -0.29387 -0.29190 -0.28307 -0.28215 -0.26829 -0.23608 -0.16202 -0.07825 -0.06718 -0.04167 0.03415 0.05361 0.05989 0.10256 0.11837 0.12689 0.13522 0.15260 0.16522 0.19374 0.20623 0.22322 0.23152 0.25752 0.29088 0.29127 0.30289 0.32216 0.32398 0.33291 0.34962 0.35370 0.35964 0.37178 0.37238 0.40737 0.42650 0.45755 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-0.75038 0.35568 -0.40953 -0.51366 -0.15935 0.18166 0.08807 0.00000 -0.01783 0.00818 -0.03087 -0.02193 0.00529 -0.02587 -0.02530 -0.02804 -0.03446 0.00001 -0.01591 -0.02300 0.03598 -0.00616 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97473 1.01022 1.09106 0.92868 1.78794 1.79677 1.80263 0.22834 0.22761 0.22775 0.73629 0.84907 0.91717 0.66952 0.83586 0.97427 1.13231 0.85939 0.95132 0.89850 1.02007 1.18519 1.24868 0.19986 0.38444 0.49368 1.13277 0.85880 0.99360 0.93315 1.36886 0.87312 1.04292 0.43910 0.17617 0.36032 1.13272 0.85891 0.98121 0.94888 1.03678 1.16425 1.09677 0.29622 0.33541 0.41396 1.15965 0.83049 0.89172 0.65002 0.98457 0.95433 0.97277 0.16111 0.05286 0.31140 1.17428 0.81406 0.75992 0.33520 0.81107 0.89718 0.89541 -0.08321 -0.15008 0.24721 1.17445 0.81400 0.77936 0.30327 0.86967 0.87922 0.78359 0.02169 0.04308 0.18168 1.17435 0.81405 0.75387 0.55379 0.89278 0.97065 0.76270 0.01773 0.16623 0.20005 1.17435 0.81413 0.75442 0.53669 0.89166 0.95525 0.78111 -0.01613 0.15213 0.23881 1.17445 0.81403 0.74552 0.65568 0.82223 0.88767 0.84054 -0.04692 -0.05082 0.25318 1.17443 0.81407 0.76045 0.52910 0.95877 0.90209 0.73830 0.13703 -0.04763 0.21358 0.50146 0.18840 0.50759 0.21834 0.50941 0.22147 0.44464 0.18125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C H H H H -0.025760 -0.373433 -0.178806 -0.265104 0.031090 0.298968 0.149980 -0.306187 -0.282422 -0.095562 -0.180204 0.310145 0.274074 0.269112 0.374109 0.00000 1.01452521e+00 7.69515095e-01 -7.86064286e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5787 1.9559 -0.0200 3.2366 -76.3536 -71.7367 -70.1955 1.1970 0.1812 -0.0145 -3.5917 1.0253 2.5664 1.1970 0.1812 -0.0145 -53.1986 29.8234 -2.9890 -3.1827 33.6465 -1.3541 -30.2665 5.5729 -1.3551 -0.0332 -1932.3434 -820.6616 -70.3785 88.4775 16.8300 110.2899 -7.2240 15.6737 -7.6141 -450.4465 -327.5871 -151.7790 -1.6323 5.9131 34.1202 0 -970.7434197 8.33E-9 3.555E-4 -2.6703414,0.7622535,1.9080879,0.8899486,0.134706,-0.0107746 C01 [X(C6H4Cl1N1O3)] 1.0145252 0.7695151 -0.0078606 @ -0.000262243 0.000133078 -0.000010763 0.000279244 0.000425171 -0.000116406 0.000004772 -0.000246662 -0.000042160 -0.001132343 0.000710004 0.000008904 0.001240589 -0.000468066 0.000098052 -0.000117930 -0.000615799 -0.000166787 0.000094218 0.000457966 0.000066983 -0.000114220 0.000461803 0.000107501 0.000110133 -0.000109449 -0.000012186 0.000388417 -0.000574345 -0.000025366 -0.000270293 0.000212679 -0.000042480 -0.000000030 -0.000153965 -0.000010492 0.000001134 -0.000004354 0.000042396 0.000069351 0.000057110 0.000040334 -0.000290800 -0.000285170 0.000062469 169.52209999999997 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000006980 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.52209999999997 0 1 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20915.inp" -scrdir="/scratch/" chk=000006980-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 000006980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 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 (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| 0.001267 0.000361 0.005794 0.001779 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.531963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.0512870232 126 292 126 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.018087 0.000000 5.344180 4.218227 0.000000 6.429678 2.555551 2.279022 0.000000 5.246473 2.937356 1.281704 1.322082 0.000000 4.098137 2.476449 2.375338 2.378873 1.456770 0.000000 4.649838 1.369582 3.673421 2.795615 2.508635 1.435875 0.000000 2.782443 3.764479 2.774500 3.658007 2.467711 1.419993 2.492771 0.000000 4.103080 2.394019 4.823877 4.215141 3.790274 2.448749 1.421533 2.846421 0.000000 1.816256 4.202551 4.167879 4.794922 3.738501 2.416679 2.833801 1.394476 2.440651 0.000000 2.793947 3.683685 5.026238 5.033380 4.269476 2.812855 2.454467 2.457217 1.401431 1.420476 0.000000 2.951926 4.644753 2.426017 3.974143 2.659839 2.172815 3.471717 1.092357 3.938508 2.185224 3.459985 0.000000 4.973164 2.590133 5.784778 4.860554 4.664598 3.432877 2.161128 3.939216 1.092906 3.441736 2.179222 5.031167 0.000000 2.915139 4.561639 6.093233 6.106615 5.362920 3.906398 3.446056 3.440218 2.169283 2.183140 1.093620 4.358365 2.520427 0.000000 6.433580 1.022736 3.640882 1.654541 2.392977 2.485702 1.938576 3.898336 3.235796 4.637597 4.392183 4.596718 3.583945 5.360190 0.000000 C6H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,9,8,10,6,7,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s2s6;s6;s7;s1s8;s9s10;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;; 1.6835401 0.6240176 0.4552689 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= 3081 NPrTT= 15818 LenC2= 2845 LenP2D= 10153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.31D-04 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -970.435474407013 -970.484993702637 -0.049519295624 -970.427644953751 0.057348748886 -969.722749785102 0.704895168650 -969.722808442302 -0.000058657200 -969.157219140980 0.565589301322 -969.877201330997 -0.719982190016 -958.920899086910 10.956302244087 -970.069274591241 -11.148375504331 -969.888440253294 0.180834337947 -970.692568912048 -0.804128658755 -970.690388293612 0.002180618437 -970.740950829110 -0.050562535499 -970.742543526765 -0.001592697655 -970.743331712432 -0.000788185666 -970.743394135108 -0.000062422676 -970.743416232176 -0.000022097068 -970.743416398306 -0.000000166131 -970.743417092862 -0.000000694556 -970.743417115663 -0.000000022801 -970.743417119451 -0.000000003788 -970.743417119565 -0.000000000114 -970.743417119591 -0.000000000026 -970.743417119602 -0.000000000011 -970.743417120 24 9.672757691269e+02 -3.594031468937e+03 1.002960995667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104305. IVT= 68176 IEndB= 68176 NGot= 4160749568 MDV= 4128669392 LenX= 4128669392 LenY= 4128653075 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.52D-15 2.08D-09 XBig12= 5.81D+02 1.76D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 2.17D+02 3.80D+00. 45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.62D+00 2.29D-01. 45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 3.98D-03 9.35D-03. 43 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 1.43D-06 1.73D-04. 12 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 1.47D-10 1.71D-06. 2 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 2.55D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.994 -1.973 114.031 0.008 0.015 34.323 319.481 9.940 322.987 0.076 0.080 48.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT306.700S 2017-04-14T09:49:59.000+02:00 -100.72826 -18.82711 -18.82710 -18.82224 -14.23737 -10.02647 -10.00345 -10.00030 -9.96401 -9.96336 -9.95336 -9.20718 -7.03322 -7.01906 -7.01871 -1.13370 -1.01509 -0.97425 -0.85056 -0.80561 -0.76548 -0.71078 -0.67132 -0.59804 -0.58633 -0.52411 -0.51220 -0.49402 -0.49229 -0.45984 -0.44779 -0.43525 -0.40478 -0.38766 -0.38489 -0.36042 -0.34640 -0.30096 -0.29387 -0.29190 -0.28307 -0.28216 -0.26830 -0.23608 -0.16202 -0.07825 -0.06718 -0.04167 0.03415 0.05361 0.05989 0.10256 0.11837 0.12690 0.13522 0.15260 0.16522 0.19373 0.20623 0.22323 0.23150 0.25752 0.29090 0.29128 0.30287 0.32217 0.32400 0.33290 0.34962 0.35371 0.35966 0.37177 0.37238 0.40738 0.42650 0.45755 0.46536 0.48135 0.49494 0.50135 0.52648 0.56672 0.57758 0.58289 0.62922 0.64001 0.65545 0.66723 0.67337 0.70548 0.70796 0.71782 0.75302 0.80656 0.84493 0.87828 0.90763 0.92686 0.94013 0.95910 1.01863 1.02405 1.07926 1.09570 1.15250 1.25076 1.35872 1.38110 1.51008 1.67739 1.74821 5.85113 5.88372 5.88500 8.78102 22.19092 22.47050 22.53042 22.58240 22.62677 22.71766 31.31995 41.42003 41.49798 41.52798 217.68292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C H H H H -0.025784 -0.373450 -0.178809 -0.265110 0.031081 0.298935 0.150113 -0.306139 -0.282405 -0.095621 -0.180235 0.310102 0.274068 0.269129 0.374124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O N C C C C C C -0.025784 0.000674 -0.178809 -0.265110 0.031081 0.298935 0.150113 0.003964 -0.008338 -0.095621 0.088894 0.00000 -8.63030190e-01 9.36294483e-01 2.30654217e-03 1.42994263e+02 -1.97285880e+00 1.14031174e+02 8.16348601e-03 1.45156665e-02 3.43230968e+01 -12.3771 -0.0015 0.0014 0.0017 3.2364 9.9143 79.5588 135.1313 152.9753 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 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 79.5412 135.1308 152.9691 178.1379 314.5334 320.8886 349.2774 375.6244 420.5043 424.6065 522.8414 540.8910 631.6647 659.9851 678.3103 711.6100 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