Gaussian 09 GINC-KIMIK2035 CBGUSER 000099850 EM64L-G09RevD.01 27-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 244.97416999999996 0 1 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16866.inp" -scrdir="/scratch/" chk=000099850.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 000099850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 16 16 14 12 12 12 12 12 12 1 1 1 1 126.9004000 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 5 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 5 5 6 6 7 8 9 9 10 7 6 14 4 5 7 9 8 10 8 11 10 12 13 2.1042 1.3612 0.9726 1.2386 1.3761 1.3949 1.3949 1.3949 1.3949 1.3948 1.0878 1.3948 1.0881 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 4 4 7 2 2 8 1 1 5 6 6 7 5 5 10 6 6 9 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 5 7 9 9 8 10 10 5 8 8 7 11 11 10 12 12 9 13 13 108.9567 113.575 122.2229 117.7773 119.9999 120.037 119.9645 119.9985 122.9179 117.0839 119.9981 120.0036 119.2799 120.7165 119.9982 121.198 118.8038 120.0017 120.3288 119.6695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 3 3 4 4 9 9 4 4 7 7 2 2 10 10 2 2 8 8 1 1 5 5 5 5 12 12 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 6 6 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 8 10 7 9 1 8 1 8 10 12 10 12 7 11 7 11 9 13 9 13 6 11 6 11 6 13 6 13 0.007 -179.9879 -89.9992 89.9926 -0.0167 -179.9994 179.9917 0.009 179.994 0.0199 -0.014 -179.9881 179.9997 0.0016 -0.0055 179.9964 179.9953 -0.0014 0.0004 -179.9962 -179.983 0.0151 0.0008 179.9989 0.0093 -179.994 179.9841 -0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2203 LenP2D= 8264. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 5.01D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01158 0.01778 0.02148 0.02156 0.02158 0.02161 0.02167 0.02191 0.02205 0.02213 0.02652 0.13874 0.15479 0.15899 0.16047 0.16470 0.19989 0.22428 0.22937 0.24233 0.24848 0.25617 0.26936 0.34978 0.35050 0.35233 0.40849 0.42047 0.43974 0.45809 0.46714 0.49101 0.51998 0.52856 0.53814 0.74163 RFO step: Lambda=-1.36315730D-06. 1 2 3 0.00101086 0.00000110 0.00000000 0.00000115 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 4.06285 2.62755 1.87168 2.42842 2.74487 2.68404 2.69778 2.68361 2.68921 2.65840 2.07109 2.63656 2.07299 2.06601 1.95719 2.00676 2.06599 2.13709 2.08011 2.13846 2.03045 2.11428 2.11329 2.06605 2.10385 2.07951 2.10302 2.10065 2.11362 2.04259 2.12697 2.07500 2.07474 2.13344 -0.00429 3.13838 3.13952 -0.00243 -0.00024 -3.14061 -3.14149 0.00133 3.14159 0.00037 -0.00037 -3.14159 -3.14096 0.00037 -0.00050 3.14083 -3.14121 0.00092 0.00144 -3.13961 -3.14130 0.00055 -0.00090 3.14095 -0.00099 3.14003 3.14021 -0.00195 0.00009 0.00021 -0.00011 0.00066 0.00013 -0.00018 0.00028 -0.00002 -0.00013 -0.00001 -0.00010 -0.00005 -0.00009 0.00000 -0.00002 0.00027 0.00012 -0.00016 0.00004 -0.00010 0.00001 0.00009 -0.00009 0.00011 -0.00002 -0.00002 0.00005 -0.00004 -0.00008 0.00005 0.00004 -0.00002 -0.00008 0.00010 0.00003 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00002 0.00004 0.00020 0.00032 0.00009 0.00069 -0.00018 0.00023 0.00011 -0.00018 0.00006 -0.00005 -0.00010 -0.00009 -0.00006 -0.00005 0.00001 0.00023 0.00048 -0.00028 -0.00020 0.00011 -0.00020 0.00009 -0.00037 0.00009 0.00028 -0.00021 0.00029 -0.00008 -0.00008 0.00013 -0.00005 0.00013 -0.00012 -0.00001 0.00017 0.00046 0.00113 0.00061 -0.00150 -0.00063 -0.00100 -0.00013 0.00096 0.00055 0.00044 0.00003 0.00076 0.00081 0.00046 0.00051 -0.00043 -0.00037 -0.00015 -0.00009 0.00053 0.00049 -0.00032 -0.00036 -0.00030 -0.00037 0.00013 0.00006 0.00052 0.00028 -0.00026 0.00035 0.00057 -0.00064 0.00058 0.00004 -0.00033 0.00000 -0.00022 -0.00002 -0.00022 0.00003 -0.00033 0.00031 0.00015 -0.00054 0.00038 -0.00043 0.00010 0.00034 -0.00028 0.00049 -0.00020 -0.00007 0.00026 -0.00019 -0.00029 0.00010 0.00018 -0.00016 -0.00050 0.00067 0.00158 -0.00021 0.00129 0.00194 0.00209 -0.00047 0.00146 -0.00109 -0.00083 -0.00061 -0.00017 0.00004 -0.00195 -0.00133 -0.00008 0.00054 0.00060 0.00004 -0.00116 -0.00172 -0.00128 -0.00190 0.00121 0.00059 0.00128 0.00186 0.00105 0.00163 0.00072 0.00060 -0.00018 0.00104 0.00039 -0.00041 0.00070 -0.00015 -0.00027 -0.00005 -0.00032 -0.00011 -0.00028 -0.00002 -0.00032 0.00054 0.00063 -0.00082 0.00018 -0.00032 -0.00010 0.00043 -0.00065 0.00058 0.00007 -0.00028 0.00056 -0.00027 -0.00037 0.00024 0.00013 -0.00003 -0.00062 0.00065 0.00176 0.00025 0.00242 0.00255 0.00059 -0.00109 0.00046 -0.00122 0.00014 -0.00006 0.00027 0.00007 -0.00119 -0.00052 0.00039 0.00105 0.00017 -0.00032 -0.00131 -0.00181 -0.00075 -0.00141 0.00089 0.00023 0.00098 0.00149 0.00118 0.00169 4.06357 2.62814 1.87150 2.42946 2.74527 2.68363 2.69847 2.68346 2.68894 2.65835 2.07078 2.63645 2.07271 2.06600 1.95687 2.00730 2.06662 2.13627 2.08029 2.13814 2.03034 2.11471 2.11264 2.06663 2.10392 2.07923 2.10358 2.10037 2.11325 2.04283 2.12710 2.07497 2.07412 2.13410 -0.00253 3.13863 -3.14125 0.00012 0.00035 3.14148 -3.14102 0.00011 -3.14146 0.00031 -0.00010 -3.14151 3.14103 -0.00015 -0.00012 -3.14130 -3.14105 0.00060 0.00013 -3.14141 3.14114 -0.00086 0.00000 3.14118 -0.00002 3.14152 3.14139 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000663 0.000118 0.005108 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.353561e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 5 5 6 6 7 8 9 9 10 7 6 14 4 5 7 9 8 10 8 11 10 12 13 2.15 1.3904 0.9905 1.2851 1.4525 1.4203 1.4276 1.4201 1.4231 1.4068 1.096 1.3952 1.097 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 6 3 4 4 7 2 2 8 1 1 5 6 6 7 5 5 10 6 6 9 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 5 7 9 9 8 10 10 5 8 8 7 11 11 10 12 12 9 13 13 112.1389 114.9791 118.3723 122.4463 119.1814 122.5249 116.336 121.1391 121.0824 118.376 120.5415 119.1474 120.4944 120.3582 121.1016 117.0319 121.8665 118.8889 118.8739 122.2372 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 14 14 3 3 4 4 9 9 4 4 7 7 2 2 10 10 2 2 8 8 1 1 5 5 5 5 12 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 6 6 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 8 10 7 9 1 8 1 8 10 12 10 12 7 11 7 11 9 13 9 13 6 11 6 11 6 13 6 -0.2457 179.8161 -180.1188 -0.1393 -0.0137 180.0563 -179.9939 0.0761 -180.0003 0.021 -0.021 -179.9996 180.036 0.0213 -0.0287 -180.0434 -179.9783 0.053 0.0825 -179.8862 180.0168 0.0315 -0.0513 179.9634 -0.0569 179.9107 179.9207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.97416999999996 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.381626 0.000000 3.718687 6.127483 0.000000 3.327104 5.526215 1.238593 0.000000 3.092505 4.150919 2.188851 1.376083 0.000000 4.335871 1.361212 4.796603 4.165095 2.789706 0.000000 2.104225 3.658937 3.085546 2.426165 1.394882 2.415961 0.000000 3.007618 2.387337 4.316041 3.689582 2.415910 1.394865 1.394796 0.000000 4.395243 3.658365 3.028170 2.372474 1.394943 2.415949 2.416058 2.789710 0.000000 4.892414 2.386472 4.275257 3.654519 2.415967 1.394872 2.789743 2.415965 1.394802 0.000000 3.056081 2.618332 5.158490 4.583531 3.406522 2.147821 2.163045 1.087799 3.877447 3.396883 0.000000 5.260936 4.526607 3.134892 2.615629 2.168442 3.393793 3.410040 3.877596 1.088057 2.142839 4.965251 0.000000 5.978900 2.634521 5.085771 4.521789 3.398453 2.158028 3.876334 3.402878 2.150955 1.086603 4.295295 2.456923 0.000000 5.199140 0.972592 6.514223 5.922813 4.560939 1.912848 3.781069 2.392733 4.328524 3.188213 2.193092 5.284713 3.578571 0.000000 1.2601930 0.5669846 0.3986989 -9.95791 -9.94148 -9.93758 -9.92922 -1.10406 -1.01780 -0.83752 -0.76404 -0.73335 -0.66866 -0.64792 -0.59793 -0.55718 -0.52435 -0.48568 -0.47343 -0.42782 -0.41730 -0.41311 -0.39085 -0.38855 -0.38783 -0.35718 -0.32538 -0.32267 -0.28155 -0.25211 -0.23689 -0.22302 -0.19234 -0.16199 -0.07490 -0.07018 -0.05074 0.01153 0.03944 0.04169 0.04993 0.08002 0.09789 0.12711 0.14446 0.15785 0.16630 0.19967 0.21973 0.22850 0.25865 0.26186 0.27473 0.31237 0.31710 0.33041 0.33401 0.35173 0.36707 0.37527 0.38677 0.39355 0.39868 0.40280 0.41907 0.44234 0.46225 0.47090 0.49005 0.51508 0.53188 0.54449 0.60822 0.62220 0.63873 0.65411 0.66825 0.67521 0.68796 0.71511 0.74579 0.77179 0.83651 0.88204 0.88578 0.93320 0.93540 0.99484 1.03631 1.07193 1.14433 1.19157 1.23844 1.31486 1.40851 1.62696 1.71550 13.04723 22.22864 22.49549 22.54989 22.62806 22.66499 22.77193 31.40343 41.45140 41.49988 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 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 -18.84040 -18.81751 -14.12403 -9.99350 -9.97826 -9.95791 -9.94148 -9.93758 -9.92922 -1.10406 -1.01780 -0.83752 -0.76404 -0.73335 -0.66866 -0.64792 -0.59793 -0.55718 -0.52435 -0.48568 -0.47343 -0.42782 -0.41730 -0.41311 -0.39085 -0.38855 -0.38783 -0.35718 -0.32538 -0.32267 -0.28155 -0.25211 -0.23689 -0.22302 -0.19234 -0.16199 -0.07490 -0.07018 -0.05074 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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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03631 0.96665 0.95622 0.81880 1.06249 0.63929 0.45703 0.84103 0.02116 0.02746 0.02518 1.13224 0.85948 0.94849 0.88270 1.07583 1.09714 1.31003 0.30322 0.27712 0.51376 1.13275 0.85879 1.00125 0.90722 1.31567 0.86607 1.10496 0.40826 0.30722 0.23444 1.16015 0.82974 0.94039 0.83030 0.99336 0.70854 1.07770 0.10698 0.19479 0.14921 1.17418 0.81387 0.77143 0.27874 0.87171 0.93262 0.86343 -0.01482 -0.29384 0.18219 1.17439 0.81403 0.78154 0.25181 0.78494 0.96920 0.81322 0.00898 -0.11592 0.18023 1.17442 0.81398 0.73561 0.72738 0.89021 0.84758 0.82916 0.17545 0.04195 0.29023 1.17427 0.81409 0.74821 0.50920 0.90617 0.93028 0.82588 0.04563 0.14940 0.24653 1.17435 0.81409 0.75509 0.52132 0.91574 0.93656 0.78030 0.03288 0.12441 0.23521 1.17430 0.81414 0.75102 0.52744 0.92978 0.92520 0.79361 0.08243 0.11607 0.23690 0.51517 0.23445 0.51311 0.22837 0.51271 0.21865 0.49236 0.14737 -3.2459 -1.1204 -0.0300 3.4340 -77.0047 -61.0100 -75.9147 3.1677 -1.1018 -1.6748 -5.6949 10.2998 -4.6049 3.1677 -1.1018 -1.6748 -83.2595 111.1014 4.4821 -28.2906 3.0694 1.6962 -23.9626 37.1699 1.0987 1.8837 -1533.8366 -1071.4254 -123.1498 208.3717 -1.8820 146.3564 -12.1658 10.1905 -5.5696 -359.9023 -278.3516 -227.1828 -12.8720 -2.6075 60.2819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.97416999999996 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.536517 0.000000 4.548499 6.323977 0.000000 3.269420 5.661795 1.285065 0.000000 3.129337 4.209382 2.310344 1.452524 0.000000 4.420939 1.390437 4.974813 4.272287 2.820249 0.000000 2.149968 3.728752 3.599973 2.467369 1.420333 2.437565 0.000000 3.078340 2.464411 4.764771 3.765818 2.455001 1.420103 1.406766 0.000000 4.465793 3.668124 2.761401 2.524463 1.427602 2.426962 2.456152 2.831478 0.000000 4.990979 2.390409 4.155944 3.798594 2.458133 1.423066 2.841191 2.476267 1.395209 0.000000 3.128881 2.733375 5.735180 4.643088 3.449626 2.190308 2.176831 1.095974 3.927420 3.468681 0.000000 5.288299 4.570119 2.414031 2.716857 2.159839 3.439111 3.431253 3.927476 1.096979 2.183121 5.023440 0.000000 6.083428 2.584025 4.848359 4.704215 3.462077 2.173236 3.933972 3.454340 2.183855 1.093287 4.354977 2.557547 0.000000 5.453041 0.990451 6.933438 6.131173 4.702551 1.988034 3.936493 2.542694 4.409082 3.247214 2.387478 5.387656 3.562204 0.000000 1.1087221 0.5441372 0.3650021 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2194 LenP2D= 8200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 5.75D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -446.857514390940 -446.820851133810 0.036663257130 -445.461837912964 1.359013220846 -446.824315118625 -1.362477205661 -446.927576204853 -0.103261086228 -446.949418717321 -0.021842512468 -446.994560045934 -0.045141328613 -446.997967434304 -0.003407388370 -446.998178918435 -0.000211484131 -446.998238275292 -0.000059356857 -446.998249580010 -0.000011304718 -446.998258023090 -0.000008443080 -446.998265151953 -0.000007128863 -446.998265495973 -0.000000344020 -446.998265539492 -0.000000043519 -446.998265540663 -0.000000001171 -446.998265540950 -0.000000000287 -446.998265540958 -0.000000000008 -446.998265540949 0.000000000009 -446.998265541 19 4.377958297658e+02 -1.950012919616e+03 6.101869896505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18966224. IVT= 55529 IEndB= 55529 NGot= 939524096 MDV= 921495558 LenX= 921495558 LenY= 921483236 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.27703583e+00 -4.40816147e-01 -1.18138179e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 8 8 7 6 6 6 6 6 6 1 1 1 1 0.011659893 -0.009759760 -0.000404427 -0.025098657 0.011865538 0.001263648 0.033765418 0.011069998 0.042531522 0.040759599 0.003322263 -0.045176988 -0.046305779 -0.013794726 0.004095348 0.011705444 0.001877319 -0.000989585 -0.004763923 -0.005296466 -0.001398389 0.003194439 -0.007841148 -0.000466347 -0.010445643 0.009699270 -0.000785985 -0.005128777 0.014248870 -0.001129316 -0.000015548 -0.006626102 0.000591555 0.004527374 0.003026076 -0.000647633 -0.004548543 0.002352868 0.000506473 -0.009305295 -0.014144000 0.002010124 0.046305779 0.016353207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -447.035179753149 -447.035271809396 -0.000092056246 -447.035258689789 0.000013119607 -447.035275241290 -0.000016551502 -447.035275711975 -0.000000470685 -447.035276082324 -0.000000370349 -447.035276126699 -0.000000044375 -447.035276129947 -0.000000003248 -447.035276130081 -0.000000000134 -447.035276130127 -0.000000000045 -447.035276130134 -0.000000000008 -447.035276130138 -0.000000000003 -447.035276130 12 4.370940188183e+02 -1.928529988890e+03 6.000280956226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18964689. IVT= 55529 IEndB= 55529 NGot= 939524096 MDV= 921495558 LenX= 921495558 LenY= 921483236 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= 5995 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 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 -18.838688 -18.803402 -14.098226 -10.018981 -9.988769 -9.961699 -9.952772 -9.948493 -9.943899 -1.034719 -1.019074 -0.826419 -0.745226 -0.730152 -0.660159 -0.647330 -0.587928 -0.562435 -0.527281 -0.470807 -0.452568 -0.428354 -0.410263 -0.404249 -0.388639 -0.383244 -0.366726 -0.335390 -0.330930 -0.322821 -0.284381 -0.245474 -0.244960 -0.232895 -0.178253 -0.147898 -0.083055 -0.078033 -0.043213 -0.004389 0.037551 0.042720 0.047969 0.073172 0.089355 0.116747 0.127948 0.137396 0.145903 0.180750 0.200944 0.212684 0.233128 0.252303 0.269164 0.302148 0.318791 0.324216 0.329234 0.340723 0.354784 0.366289 0.377866 0.382784 0.390390 0.392137 0.405393 0.443554 0.460541 0.463322 0.476090 0.525359 0.531244 0.541530 0.589042 0.606641 0.628457 0.650737 0.654807 0.672364 0.682654 0.716949 0.760405 0.791463 0.827172 0.876331 0.898431 0.928766 0.952464 0.994814 1.032806 1.076537 1.135863 1.167450 1.237783 1.381020 1.391168 1.580702 1.685856 12.948953 22.218051 22.478535 22.532191 22.600031 22.656362 22.735795 31.439640 41.453567 41.473610 29.116454 29.117432 22.046883 15.957374 15.957112 15.953061 15.954109 15.954708 15.954528 2.578332 2.592190 1.591312 1.882470 1.577586 1.449556 1.389552 1.564731 1.849186 1.426293 1.585523 1.925820 1.296521 1.297319 1.458728 1.697351 1.575887 1.914001 1.948619 1.613835 1.658870 1.039406 1.556559 0.629704 1.024331 2.411667 2.222653 1.327781 1.406859 1.909639 1.417567 0.334633 0.258825 0.392922 1.844420 1.504557 1.722170 1.999609 1.978068 1.637746 1.669743 1.445503 1.770902 1.926465 1.269223 1.425969 1.375614 1.674963 1.395520 1.435814 1.962686 1.897678 1.511055 1.475463 2.494282 2.276978 2.291418 2.052973 2.080094 1.683719 1.542342 2.106412 2.563736 2.486794 1.924293 2.493302 2.901890 2.525647 1.840920 2.585334 2.518396 2.446219 2.278894 1.201623 2.158914 3.023877 2.793984 2.587982 2.623907 2.862016 2.618934 2.771033 2.518197 2.233889 2.547345 2.653669 3.613024 3.335366 4.848353 5.036838 2.865965 57.393095 57.396436 57.391936 57.392460 57.389052 57.381145 80.066050 105.846758 105.845774 4.370940188183D+02 PT733.900S 2017-06-27T20:25:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I O O N C C C C C C H H H H 0.148375 -0.400017 -0.136630 0.008851 0.420522 0.337582 -0.525968 -0.349659 -0.289960 -0.350898 0.250378 0.258517 0.268641 0.360267 0.00000 -9.96170 -9.95277 -9.94849 -9.94390 -1.03472 -1.01907 -0.82642 -0.74523 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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 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 -18.83869 -18.80340 -14.09823 -10.01898 -9.98877 -9.96170 -9.95277 -9.94849 -9.94390 -1.03472 -1.01907 -0.82642 -0.74523 -0.73015 -0.66016 -0.64733 -0.58793 -0.56244 -0.52728 -0.47081 -0.45257 -0.42835 -0.41026 -0.40425 -0.38864 -0.38324 -0.36673 -0.33539 -0.33093 -0.32282 -0.28438 -0.24547 -0.24496 -0.23289 -0.17825 -0.14790 -0.08306 -0.07803 -0.04321 -0.00439 0.03755 0.04272 0.04797 0.07317 0.08935 0.11675 0.12795 0.13740 0.14590 0.18075 0.20094 0.21268 0.23313 0.25230 0.26916 0.30215 0.31879 0.32422 0.32923 0.34072 0.35478 0.36629 0.37787 0.38278 0.39039 0.39214 0.40539 0.44355 0.46054 0.46332 0.47609 0.52536 0.53124 0.54153 0.58904 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-0.71524 0.33214 0.00139 0.01069 0.00158 -0.19242 0.00261 0.10868 -0.40696 0.19332 -0.00037 -0.00192 0.20585 -0.18240 -0.17884 0.04437 0.20954 0.45627 -0.00554 -0.14088 -0.13822 0.01661 -0.00098 -0.25163 0.12973 0.18335 -0.09018 0.00286 -0.79357 0.00118 -0.24748 -0.00020 0.16154 -1.67022 0.57939 0.79496 0.40949 -0.47514 -0.56006 -0.10974 -0.37366 0.03210 0.41710 0.18164 -0.09939 0.16020 -0.09948 0.35866 -0.15793 -0.00896 0.05472 -0.03095 0.01456 -0.05429 0.00212 -0.01035 -0.00680 -0.00386 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03686 0.96048 0.96309 0.80495 1.05397 0.66030 0.45676 0.83768 0.02145 0.02307 0.02583 1.13231 0.85942 0.95117 0.89634 1.04253 1.11618 1.29590 0.28512 0.30992 0.51453 1.13275 0.85889 0.99333 0.93199 1.35219 1.01007 0.91687 0.45487 0.22318 0.34555 1.16037 0.82954 0.95031 0.84135 0.99886 1.00095 0.71099 0.18607 0.07689 0.23322 1.17436 0.81394 0.76478 0.39506 0.85600 0.90902 0.82727 0.00956 -0.24034 0.22090 1.17453 0.81400 0.78566 0.31301 0.76489 0.96643 0.77656 -0.00244 -0.09471 0.19185 1.17458 0.81390 0.74687 0.72019 0.89259 0.85266 0.76205 0.13875 0.04250 0.26704 1.17431 0.81414 0.74678 0.52321 0.89786 0.92530 0.81900 0.04679 0.13211 0.24847 1.17441 0.81406 0.75893 0.54102 0.92221 0.95362 0.72410 0.01067 0.12675 0.20725 1.17434 0.81413 0.75202 0.54777 0.93462 0.91296 0.78194 0.07240 0.09666 0.23831 0.50959 0.23557 0.50434 0.21556 0.50839 0.22368 0.47980 0.14934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I O O N C C C C C C H H H H 0.155557 -0.403425 -0.219703 0.011468 0.269441 0.310218 -0.411130 -0.327973 -0.233032 -0.325159 0.254847 0.280103 0.267926 0.370861 0.00000 -2.11029575e+00 -7.27320932e-01 6.66550566e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3638 -1.8487 0.1694 5.6760 -76.8309 -64.9242 -73.5147 2.0283 0.1182 -0.1539 -5.0743 6.8324 -1.7581 2.0283 0.1182 -0.1539 -114.4445 106.4396 0.6908 -37.4212 -4.3752 2.5077 -18.2689 41.8113 1.0181 1.5152 -1538.7990 -1242.5626 -93.6107 200.8864 18.0092 102.4363 4.6260 16.5526 4.7059 -416.5870 -266.0290 -248.4321 0.4923 5.1164 60.5498 0 -447.0352761 2.232E-9 2.005E-4 -3.7726337,5.0797582,-1.3071245,1.5079711,0.0878747,-0.1144313 C01 [X(C6H4I1N1O2)] -2.1102958 -0.7273209 0.0666551 @ 0.000099909 -0.000035792 0.000022857 -0.000252670 -0.000163789 -0.000044596 0.000319129 0.000597023 0.000001637 -0.000214940 -0.000371157 -0.000017801 -0.000049143 -0.000695557 0.000026588 0.000350411 0.000211476 0.000105442 -0.000073405 0.000176159 -0.000082335 -0.000165364 -0.000064320 0.000016326 -0.000085921 0.000372130 -0.000038733 0.000058997 -0.000051654 0.000029366 0.000081399 0.000071774 -0.000015255 -0.000046545 -0.000079818 0.000034892 -0.000070520 -0.000063966 -0.000057984 0.000048662 0.000097492 0.000019596 244.97416999999996 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000099850 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.97416999999996 0 1 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17387.inp" -scrdir="/scratch/" chk=000099850-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 000099850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 16 16 14 12 12 12 12 12 12 1 1 1 1 126.9004000 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 5 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 (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| 0.000661 0.000204 0.006886 0.001981 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.988636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.3726278035 109 251 109 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.97416999999996 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.536516 0.000000 4.548499 6.323978 0.000000 3.269419 5.661795 1.285064 0.000000 3.129337 4.209382 2.310344 1.452525 0.000000 4.420938 1.390438 4.974813 4.272287 2.820248 0.000000 2.149968 3.728752 3.599973 2.467369 1.420333 2.437564 0.000000 3.078339 2.464410 4.764771 3.765818 2.455001 1.420102 1.406766 0.000000 4.465792 3.668124 2.761401 2.524463 1.427602 2.426962 2.456151 2.831477 0.000000 4.990978 2.390410 4.155943 3.798594 2.458132 1.423067 2.841191 2.476266 1.395208 0.000000 3.128880 2.733374 5.735180 4.643088 3.449625 2.190308 2.176831 1.095974 3.927419 3.468680 0.000000 5.288299 4.570120 2.414031 2.716857 2.159839 3.439111 3.431253 3.927475 1.096979 2.183121 5.023440 0.000000 6.083427 2.584026 4.848358 4.704214 3.462076 2.173236 3.933971 3.454339 2.183854 1.093287 4.354976 2.557547 0.000000 5.453041 0.990450 6.933438 6.131174 4.702551 1.988035 3.936493 2.542694 4.409082 3.247215 2.387479 5.387656 3.562204 0.000000 C6H4INO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.97416999999996 AuxInfo=1/0/N:10,9,8,6,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14IOO1N2C3C3C3C3C3C3HHHH/rB:;;s3;s4;s2;s1s5;s6s7;s5;s6s9;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;; 1.1087220 0.5441374 0.3650022 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= 2278 NPrTT= 11683 LenC2= 2194 LenP2D= 8200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 5.75D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -446.901647863247 -446.936294777908 -0.034646914661 -446.909691697590 0.026603080318 -446.717551278338 0.192140419252 -447.022664853630 -0.305113575292 -447.030369021843 -0.007704168213 -447.034784456821 -0.004415434978 -447.035281161478 -0.000496704657 -447.035298737705 -0.000017576227 -447.035308180696 -0.000009442991 -447.035308504533 -0.000000323837 -447.035308556033 -0.000000051500 -447.035308559168 -0.000000003135 -447.035308559816 -0.000000000648 -447.035308559840 -0.000000000024 -447.035308559846 -0.000000000007 -447.035308560 16 4.370939235684e+02 -1.928529699135e+03 6.000278392034e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18964865. IVT= 55705 IEndB= 55705 NGot= 939524096 MDV= 921495382 LenX= 921495382 LenY= 921483060 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523843 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18953909. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.76D-15 2.22D-09 XBig12= 7.43D+02 1.80D+01. AX will form 45 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.76D-15 2.22D-09 XBig12= 3.59D+02 6.00D+00. 42 vectors produced by pass 2 Test12= 5.76D-15 2.22D-09 XBig12= 3.01D+00 2.00D-01. 42 vectors produced by pass 3 Test12= 5.76D-15 2.22D-09 XBig12= 4.39D-03 1.25D-02. 39 vectors produced by pass 4 Test12= 5.76D-15 2.22D-09 XBig12= 2.04D-06 1.81D-04. 11 vectors produced by pass 5 Test12= 5.76D-15 2.22D-09 XBig12= 1.35D-10 1.61D-06. 2 vectors produced by pass 6 Test12= 5.76D-15 2.22D-09 XBig12= 1.04D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.263 -6.930 139.900 -0.015 -0.012 34.362 320.268 -57.521 407.965 -0.056 0.043 50.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.500S 2017-06-27T20:26:46.000+02:00 -18.83869 -18.80341 -14.09823 -10.01898 -9.98878 -9.96170 -9.95277 -9.94849 -9.94390 -1.03472 -1.01908 -0.82642 -0.74523 -0.73016 -0.66016 -0.64733 -0.58793 -0.56244 -0.52728 -0.47081 -0.45257 -0.42836 -0.41027 -0.40425 -0.38864 -0.38325 -0.36673 -0.33539 -0.33093 -0.32283 -0.28438 -0.24547 -0.24500 -0.23289 -0.17826 -0.14790 -0.08306 -0.07804 -0.04321 -0.00439 0.03760 0.04280 0.04799 0.07317 0.08936 0.11674 0.12795 0.13739 0.14591 0.18075 0.20094 0.21269 0.23314 0.25231 0.26915 0.30217 0.31880 0.32419 0.32922 0.34072 0.35479 0.36628 0.37787 0.38279 0.39040 0.39215 0.40538 0.44357 0.46053 0.46330 0.47610 0.52535 0.53124 0.54153 0.58905 0.60665 0.62846 0.65073 0.65482 0.67238 0.68264 0.71694 0.76039 0.79153 0.82716 0.87636 0.89845 0.92879 0.95248 0.99482 1.03282 1.07654 1.13587 1.16743 1.23780 1.38104 1.39118 1.58071 1.68583 12.94891 22.21805 22.47853 22.53219 22.60003 22.65636 22.73579 31.43963 41.45356 41.47361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I O O N C C C C C C H H H H 0.155552 -0.403422 -0.219698 0.011492 0.269488 0.310217 -0.411204 -0.327943 -0.233060 -0.325172 0.254830 0.280115 0.267949 0.370857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I O O N C C C C C C 0.155552 -0.032565 -0.219698 0.011492 0.269488 0.310217 -0.411204 -0.073113 0.047054 -0.057224 0.00000 9.99559460e-01 -1.99712715e+00 2.17158908e-03 1.53262904e+02 -6.93032270e+00 1.39899830e+02 -1.51395518e-02 -1.20979691e-02 3.43622378e+01 -8.0934 -3.2473 0.0006 0.0008 0.0008 7.1911 99.6634 122.8487 132.1538 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 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 99.6579 122.8483 132.1482 168.3312 189.3694 286.5486 319.7400 378.7709 431.5308 444.4129 446.6109 574.0804 623.7667 649.1033 711.1998 755.5651 839.0356 850.5747 850.7311 987.9782 1000.0527 1093.8433 1125.9853 1155.8818 1226.7534 1277.0759 1331.3677 1391.9030 1424.5039 1458.0185 1556.8594 1604.1862 3136.3456 3139.8787 3179.7213 3569.3232 5.4668 9.5095 14.9150 7.4163 11.0274 9.9474 5.6299 6.0524 1.1270 6.1757 3.1446 4.6385 7.5772 7.8874 3.6875 7.6844 1.3651 6.4494 1.6112 1.3248 3.0753 2.1203 1.7997 1.4538 1.5423 2.1690 7.2462 4.0776 5.4246 2.9964 6.5502 6.7231 1.0894 1.0921 1.0957 1.0662 0.0320 0.0846 0.1535 0.1238 0.2330 0.4812 0.3391 0.5116 0.1237 0.7186 0.3695 0.9007 1.7370 1.9580 1.0989 2.5847 0.5662 2.7491 0.6870 0.7619 1.8121 1.4947 1.3444 1.1444 1.3675 2.0842 7.5676 4.6545 6.4855 3.7530 9.3541 10.1936 6.3139 6.3437 6.5269 8.0032 0.1521 0.1039 2.5282 0.2788 0.5651 6.2009 2.1073 4.1274 168.0579 28.1715 3.1696 1.2487 5.0073 8.4125 6.7545 18.9341 0.0141 65.8787 72.3732 0.7062 62.3336 95.7774 445.4168 10.1809 97.2393 25.0974 109.4349 62.0616 30.3567 116.1308 128.0018 179.9649 0.4172 8.0508 3.5707 86.8345 53 8 8 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.23 0.00 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