Gaussian 09 GINC-KIMIK2030 CBGUSER 000258546 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2524.inp" -scrdir="/scratch/" chk=000258546.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000258546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 8 13 21 13 14 6 7 8 9 13 10 15 12 11 16 11 17 18 14 19 20 1.2019 1.3723 1.0 1.2131 1.1552 1.405 1.3987 1.5109 1.4039 1.4825 1.3996 1.0923 1.5209 1.3973 1.0946 1.3977 1.0917 1.0908 1.4455 1.1161 1.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 5 5 9 5 5 10 1 1 5 6 6 11 7 7 11 9 9 10 8 8 8 14 14 19 2 2 3 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 21 7 8 8 9 13 13 10 15 15 5 12 12 11 16 16 11 17 17 10 18 18 14 19 20 19 20 20 3 6 6 112.1485 119.8181 122.6819 117.4773 119.8469 120.849 119.3032 120.0993 120.0386 119.858 121.9216 124.1741 113.902 120.0806 119.5085 120.4099 120.175 119.7404 120.0833 119.975 119.8772 120.1468 113.244 111.6075 106.8304 110.2418 110.2294 104.2475 119.3673 111.4014 129.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 4 4 14 14 12 12 1 1 -1 -2 181.041 estimate D2E/DX2|estimate D2E/DX2 180.2598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 9 9 5 5 15 15 1 1 1 5 5 5 6 6 16 16 7 7 17 17 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 3 6 9 13 9 13 10 15 10 15 1 12 1 12 11 16 11 16 2 3 2 3 11 17 11 17 14 19 20 14 19 20 10 18 10 18 9 18 9 18 -1.4079 179.6611 0.4941 -179.1613 -177.7273 2.6173 0.1359 -179.1307 178.4485 -0.818 101.9727 -78.5504 -76.288 103.1889 -0.8158 178.8317 178.845 -1.5076 -156.5728 24.6297 23.7699 -155.0275 -0.4487 179.9606 178.8192 -0.7715 32.4841 157.5927 -89.0557 -146.9792 -21.8707 91.4809 0.5054 -179.856 -179.1389 0.4997 0.1273 -179.5104 179.7166 0.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4509 LenP2D= 15807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00363 0.00947 0.01705 0.01951 0.02024 0.02043 0.02091 0.02107 0.02120 0.02144 0.02213 0.03281 0.03604 0.03816 0.06435 0.06672 0.08124 0.08720 0.14946 0.15498 0.15727 0.15991 0.16016 0.16070 0.17014 0.20296 0.21943 0.22502 0.23642 0.24325 0.24546 0.25149 0.25495 0.28378 0.28645 0.30154 0.31525 0.32591 0.34378 0.34581 0.34621 0.34721 0.36791 0.39025 0.39408 0.41919 0.44249 0.45469 0.45854 0.47530 0.48301 0.49333 0.67207 0.84587 0.97372 1.32513 RFO step: Lambda=-1.90353984D-07. 1 2 3 0.00182801 0.00000338 0.00000000 0.00000216 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.37564 2.63944 1.87962 2.37617 2.25509 2.69989 2.67939 2.85812 2.67948 2.81203 2.66726 2.06830 2.93641 2.66366 2.06527 2.66998 2.06925 2.06870 2.77295 2.08857 2.08930 1.90360 2.07349 2.20232 2.00713 2.09089 2.10180 2.08743 2.11159 2.07003 2.10153 2.09981 2.05912 2.11848 2.10616 2.06905 2.10786 2.09383 2.08983 2.09952 2.08956 2.09368 2.09983 2.02297 1.86795 1.86060 1.90780 1.92117 1.87752 2.11885 1.96991 2.19411 3.13683 3.14684 0.01706 3.13325 -0.03847 3.01869 3.07790 -0.14813 0.03878 -3.11215 -3.08035 0.05191 2.32904 -0.93022 -0.83694 2.18698 0.00881 3.13453 -3.04905 0.07668 3.02469 -0.14359 -0.20117 2.91373 -0.00897 3.13113 -3.14106 -0.00096 2.73276 -1.41726 0.58790 -0.29382 1.83935 -2.43868 0.02145 -3.13642 -3.10392 0.02140 -0.02146 3.13647 3.12164 -0.00362 0.00009 -0.00003 -0.00001 -0.00005 -0.00016 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00007 0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00015 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00003 0.00005 -0.00019 0.00013 0.00001 -0.00009 -0.00009 -0.00022 0.00002 0.00002 0.00009 0.00004 0.00001 -0.00007 0.00001 -0.00001 -0.00015 0.00000 0.00001 -0.00014 -0.00010 -0.00006 0.00016 0.00007 -0.00017 0.00013 0.00002 -0.00003 0.00002 0.00024 -0.00023 0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00032 -0.00039 0.00007 0.00005 -0.00006 -0.00002 -0.00006 0.00011 -0.00005 0.00029 -0.00266 0.00038 0.00045 0.00017 0.00058 0.00012 0.00053 0.00002 -0.00006 0.00007 -0.00001 -0.00152 -0.00129 -0.00157 -0.00134 -0.00034 0.00007 -0.00073 -0.00032 0.00210 0.00216 0.00250 0.00257 -0.00004 -0.00008 0.00004 0.00000 0.00354 0.00352 0.00335 0.00329 0.00327 0.00309 0.00032 0.00038 -0.00010 -0.00004 -0.00013 -0.00019 -0.00009 -0.00014 0.00000 0.00002 0.00001 -0.00006 0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00008 0.00000 0.00000 -0.00018 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00008 0.00011 0.00004 -0.00021 0.00018 0.00000 -0.00011 0.00013 -0.00002 0.00009 -0.00007 -0.00009 0.00019 -0.00016 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00008 0.00031 -0.00011 -0.00014 0.00002 0.00003 -0.00004 -0.00034 -0.00227 -0.00021 0.00001 0.00003 0.00026 0.00059 0.00082 -0.00025 0.00006 -0.00075 -0.00044 -0.00146 -0.00199 -0.00092 -0.00145 0.00039 -0.00022 0.00017 -0.00044 0.00034 0.00058 0.00057 0.00080 0.00006 0.00016 -0.00026 -0.00016 0.00001 0.00042 0.00026 0.00055 0.00096 0.00079 -0.00058 -0.00051 0.00004 0.00011 0.00035 0.00028 0.00026 0.00018 0.00000 -0.00008 -0.00002 -0.00001 -0.00017 0.00008 0.00001 -0.00008 -0.00006 -0.00014 0.00002 0.00002 -0.00010 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00015 -0.00004 0.00009 -0.00003 -0.00006 -0.00027 0.00035 0.00007 -0.00028 0.00026 -0.00001 0.00006 -0.00005 0.00015 -0.00004 -0.00015 -0.00001 -0.00001 0.00002 0.00006 -0.00007 0.00001 -0.00003 0.00002 0.00001 0.00026 -0.00033 0.00000 0.00036 -0.00017 -0.00016 -0.00004 0.00014 -0.00009 -0.00004 -0.00493 0.00017 0.00046 0.00019 0.00084 0.00071 0.00135 -0.00023 0.00000 -0.00068 -0.00045 -0.00298 -0.00328 -0.00249 -0.00279 0.00005 -0.00014 -0.00056 -0.00075 0.00244 0.00274 0.00307 0.00337 0.00003 0.00008 -0.00021 -0.00016 0.00355 0.00394 0.00360 0.00384 0.00422 0.00388 -0.00026 -0.00013 -0.00006 0.00007 0.00022 0.00009 0.00017 0.00004 2.37564 2.63936 1.87960 2.37617 2.25492 2.69998 2.67940 2.85804 2.67942 2.81189 2.66728 2.06832 2.93632 2.66369 2.06526 2.66996 2.06926 2.06869 2.77280 2.08853 2.08939 1.90357 2.07343 2.20204 2.00748 2.09095 2.10152 2.08769 2.11158 2.07009 2.10148 2.09996 2.05908 2.11834 2.10615 2.06904 2.10788 2.09388 2.08977 2.09953 2.08953 2.09370 2.09984 2.02322 1.86761 1.86060 1.90817 1.92100 1.87736 2.11881 1.97005 2.19402 3.13679 3.14191 0.01723 3.13371 -0.03828 3.01952 3.07861 -0.14678 0.03854 -3.11215 -3.08104 0.05146 2.32606 -0.93350 -0.83943 2.18420 0.00886 3.13439 -3.04961 0.07592 3.02713 -0.14086 -0.19810 2.91710 -0.00895 3.13121 -3.14127 -0.00112 2.73631 -1.41332 0.59150 -0.28998 1.84357 -2.43479 0.02118 -3.13655 -3.10399 0.02146 -0.02123 3.13656 3.12181 -0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000030 0.008750 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.749563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 8 13 21 13 14 6 7 8 9 13 10 15 12 11 16 11 17 18 14 19 20 1.2571 1.3967 0.9947 1.2574 1.1933 1.4287 1.4179 1.5125 1.4179 1.4881 1.4115 1.0945 1.5539 1.4095 1.0929 1.4129 1.095 1.0947 1.4674 1.1052 1.1056 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 13 6 6 7 5 5 9 5 5 10 1 1 5 6 6 11 7 7 11 9 9 10 8 8 8 14 14 19 2 2 3 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 21 7 8 8 9 13 13 10 15 15 5 12 12 11 16 16 11 17 17 10 18 18 14 19 20 19 20 20 3 6 6 109.0681 118.8023 126.1834 115.0001 119.7989 120.4245 119.6008 120.9851 118.6041 120.4087 120.31 117.9788 121.38 120.6743 118.5479 120.7715 119.9675 119.7387 120.2938 119.7231 119.9591 120.3112 115.9074 107.0254 106.6047 109.309 110.0747 107.574 121.4013 112.8675 125.7134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 4 14 12 1 -1 179.7273 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 9 9 5 5 15 15 1 1 1 5 5 5 6 6 16 16 7 7 17 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 3 6 9 13 9 13 10 15 10 15 1 12 1 12 11 16 11 16 2 3 2 3 11 17 11 17 14 19 20 14 19 20 10 18 10 18 9 18 9 0.9772 179.5222 -2.2042 172.9579 176.3507 -8.4872 2.2219 -178.3128 -176.4912 2.9741 133.4442 -53.2978 -47.953 125.305 0.5045 179.5954 -174.6977 4.3932 173.3022 -8.2273 -11.5261 166.9443 -0.514 179.4005 -179.9696 -0.0552 156.5753 -81.2031 33.684 -16.8346 105.387 -139.7259 1.2288 -179.7035 -177.8418 1.226 -1.2293 179.7063 178.8567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.829804 0.000000 3.559944 2.233276 0.000000 3.629778 7.262481 5.225767 0.000000 2.376553 3.636689 3.016291 4.814643 0.000000 3.373366 2.359127 2.437929 5.838858 1.405030 0.000000 3.126445 4.758353 4.396475 5.338183 1.398701 2.425876 0.000000 1.201930 4.271425 2.895605 3.500463 1.510924 2.559222 2.487855 0.000000 4.604798 2.720058 3.618233 7.093324 2.430707 1.403878 2.799242 3.836472 0.000000 4.427305 4.943913 5.139285 6.681200 2.424577 2.799244 1.399561 3.786195 2.420172 0.000000 5.031282 4.103502 4.827871 7.452964 2.803547 2.426856 2.424592 4.313051 1.397274 1.397653 0.000000 2.410725 4.780674 2.903160 2.600676 2.541331 3.317728 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13250 0.85913 0.98275 0.83995 1.32915 0.93868 1.12496 0.38400 0.31933 0.19634 1.13230 0.85944 0.94897 0.88305 1.21267 0.99343 1.26115 0.42340 0.20876 0.50509 1.13242 0.85925 0.96748 0.85408 1.08388 1.30024 1.03478 0.19742 0.44389 0.36790 1.16036 0.82966 0.94838 0.72622 1.01792 0.90585 0.82109 0.16525 0.19592 0.20854 1.17432 0.81375 0.75816 0.41585 0.91003 0.92608 0.78298 -0.07313 -0.11933 0.17840 1.17427 0.81387 0.75258 0.45031 0.92579 0.88986 0.82496 -0.11107 -0.03210 0.21185 1.17435 0.81400 0.75382 0.54186 0.92000 0.93614 0.77401 0.06582 0.15121 0.23037 1.17455 0.81371 0.79153 0.37081 0.93003 0.67628 0.88565 0.08069 0.17207 0.03369 1.17438 0.81396 0.75657 0.55488 0.91235 0.95861 0.74530 0.06391 0.11714 0.21637 1.17441 0.81410 0.76036 0.51677 0.92097 0.94482 0.74489 0.02265 0.10380 0.21297 1.17438 0.81412 0.75620 0.52753 0.94479 0.91534 0.76312 0.15198 -0.04762 0.22389 1.17417 0.81412 0.72702 0.67550 0.86513 0.94880 0.91731 0.09661 0.18909 0.14103 1.17454 0.81376 0.80658 0.21815 0.85883 0.88495 0.74059 0.10506 0.11920 0.15872 1.17456 0.81375 0.77987 0.28776 0.91207 0.83908 0.80263 0.14736 0.17866 0.20308 0.51460 0.22143 0.51047 0.20909 0.51591 0.23762 0.51615 0.23828 0.49774 0.23187 0.47488 0.18979 0.46581 0.14190 -6.8138 -2.0708 2.5185 7.5537 -94.4399 -69.5229 -84.1889 -12.1576 0.4212 0.5968 -11.7226 13.1943 -1.4717 -12.1576 0.4212 0.5968 -130.5558 -75.5329 -9.3848 -38.9348 -48.0821 0.4100 3.6635 -15.6297 -10.0086 2.2361 -2565.8845 -923.6565 -257.6896 -456.0371 -67.2224 -222.8771 7.4032 16.0488 26.8931 -675.6895 -437.5192 -248.4185 -13.9308 -16.6768 -57.5777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.486860 0.000000 3.726123 2.315619 0.000000 4.769685 4.377886 3.925196 0.000000 2.405628 3.729587 2.957496 3.704543 0.000000 3.629220 2.404276 2.445382 3.720143 1.428722 0.000000 2.915865 4.852958 4.358771 4.544165 1.417874 2.450220 0.000000 1.257134 4.453520 2.868696 3.617935 1.512453 2.623014 2.471936 0.000000 4.809092 2.743445 3.681755 4.534057 2.462769 1.417920 2.816911 3.893657 0.000000 4.298568 5.026812 5.151460 5.230651 2.462341 2.833564 1.411452 3.795160 2.440886 0.000000 5.083521 4.152456 4.881636 5.219015 2.847178 2.456940 2.445552 4.353305 1.409548 1.412890 0.000000 2.414090 4.590626 2.877369 2.660716 2.673873 3.358373 3.729967 1.553883 4.681580 4.953839 5.341903 0.000000 4.096154 1.396730 1.257418 3.758381 2.531568 1.488064 3.816438 3.081397 2.511827 4.317602 3.810008 3.347550 0.000000 3.663190 4.276552 3.235436 1.193342 3.007089 3.310734 3.987665 2.561296 4.409742 4.937319 5.109250 1.467383 3.328735 0.000000 2.653736 5.832365 5.032160 4.998121 2.166612 3.437124 1.094497 2.614076 3.911351 2.180366 3.440238 3.878729 4.691097 4.335454 0.000000 5.739123 2.343911 3.944157 4.985712 3.444248 2.164725 3.909467 4.780412 1.092893 3.437258 2.181173 5.405518 2.697343 5.009401 5.003790 0.000000 4.976187 6.092756 6.225827 6.076475 3.449602 3.928520 2.173602 4.644626 3.435708 1.095001 2.180854 5.825934 5.411936 5.820007 2.508627 4.347930 0.000000 6.155214 4.776648 5.825379 6.056435 3.941857 3.446770 3.439552 5.447272 2.174017 2.180798 1.094709 6.406906 4.683479 6.077019 4.348601 2.515465 2.517745 0.000000 2.842163 4.379856 2.352030 3.201663 3.257398 3.655707 4.493669 2.154474 5.050661 5.683709 5.913112 1.105222 3.193526 2.108851 4.727026 5.631275 6.625037 6.972912 0.000000 2.539135 5.695784 3.912458 3.213963 3.455296 4.357150 4.250326 2.149143 5.637688 5.554927 6.140866 1.105610 4.446013 2.118801 4.120455 6.427022 6.301655 7.204685 1.783758 0.000000 5.950532 0.994652 2.380614 4.761810 4.476332 3.260553 5.698764 4.961842 3.731310 5.976341 5.140660 4.905211 1.961607 4.643262 6.626148 3.296981 7.051924 5.759458 4.482111 5.989873 0.000000 0.8062059 0.6896102 0.5169544 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4568 LenP2D= 16095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.11D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.553173434938 -664.630743957634 -0.077570522695 -664.726566148917 -0.095822191283 -664.198182074381 0.528384074536 -664.772043112345 -0.573861037964 -664.813958702355 -0.041915590011 -664.819531612032 -0.005572909677 -664.819805590985 -0.000273978952 -664.819831189536 -0.000025598552 -664.819834293699 -0.000003104162 -664.819718385631 0.000115908068 -664.819718032754 0.000000352877 -664.819718576657 -0.000000543903 -664.819718594103 -0.000000017446 -664.819718616043 -0.000000021940 -664.819718616619 -0.000000000576 -664.819718616758 -0.000000000139 -664.819718616779 -0.000000000021 -664.819718616785 -0.000000000006 -664.819718617 19 6.625036993116e+02 -3.173434024484e+03 1.035946647460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68074628e+00 -8.14717831e-01 9.90843420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.026598920 0.009811707 -0.071409155 -0.021566694 -0.020634337 -0.005224456 0.067420697 -0.002020398 0.009992329 0.071766939 0.044636124 -0.007962253 0.008216960 0.000811543 -0.001101399 0.001892795 -0.007073962 0.001630849 0.002080516 0.009478082 -0.003064164 -0.028082450 -0.011519032 0.062501375 -0.009434839 -0.008321048 0.002021341 -0.004353773 0.011433801 -0.000305125 -0.011221267 -0.002666820 0.002737783 0.004010663 -0.014890291 0.020014058 -0.047171164 0.003005029 -0.007362484 -0.057842984 -0.037303332 0.007996306 0.001354826 0.001301062 -0.000811654 0.001325896 0.000634660 -0.000589887 -0.001085919 0.002104996 -0.000086874 -0.002573610 0.000030257 0.000682853 0.001997462 0.000191881 -0.006549287 -0.003503139 0.013770560 -0.004301486 0.000170164 0.007219517 0.001191329 0.071766939 0.022627032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -664.838525308693 -664.838701328205 -0.000176019512 -664.838690226336 0.000011101869 -664.838704008246 -0.000013781910 -664.838736572162 -0.000032563916 -664.838734842202 0.000001729960 -664.838736881255 -0.000002039053 -664.838736895721 -0.000000014466 -664.838736933589 -0.000000037868 -664.838736937589 -0.000000004000 -664.838736937743 -0.000000000153 -664.838736937764 -0.000000000021 -664.838736937762 0.000000000002 -664.838736938 13 6.616742614759e+02 -3.194708230650e+03 1.047284331298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830090 -18.786704 -18.784476 -14.022124 -10.060840 -10.026018 -9.959261 -9.958259 -9.956488 -9.956381 -9.941549 -9.940612 -9.940153 -9.939271 -1.037845 -0.983226 -0.956137 -0.844854 -0.816939 -0.739529 -0.726920 -0.713007 -0.633948 -0.593316 -0.573484 -0.529660 -0.505326 -0.483667 -0.454315 -0.449425 -0.437583 -0.429038 -0.421338 -0.413897 -0.405362 -0.391878 -0.364543 -0.356575 -0.349746 -0.338786 -0.337650 -0.310513 -0.305474 -0.296538 -0.295125 -0.263810 -0.261244 -0.254748 -0.228963 -0.124774 -0.091459 -0.057287 -0.024672 -0.020890 -0.015521 0.023241 0.073354 0.078218 0.084717 0.113960 0.115886 0.124444 0.132726 0.140796 0.157233 0.167837 0.171445 0.188863 0.189547 0.201596 0.214575 0.242611 0.248595 0.254055 0.265400 0.270464 0.282728 0.291832 0.295956 0.320877 0.326732 0.333020 0.338714 0.351321 0.353511 0.366362 0.378867 0.385661 0.395091 0.398385 0.406889 0.416275 0.432161 0.437968 0.454799 0.459621 0.472541 0.484831 0.501205 0.527426 0.529889 0.552394 0.580315 0.586230 0.593166 0.598482 0.615042 0.642513 0.653448 0.683340 0.709057 0.722388 0.733893 0.739078 0.770490 0.794730 0.811502 0.830711 0.866973 0.883113 0.902063 0.921654 0.950497 0.960214 0.987347 1.006885 1.016160 1.046848 1.090380 1.104780 1.130659 1.170648 1.215090 1.300341 1.303507 1.345619 1.449307 1.613158 1.661229 1.731959 22.232531 22.452731 22.487276 22.508084 22.546690 22.560370 22.624420 22.649300 22.670058 22.750636 31.485612 41.448261 41.512447 41.546105 29.115941 29.116661 29.116631 22.047793 15.956184 15.956400 15.953439 15.949562 15.953187 15.955029 15.955483 15.954329 15.954126 15.955553 2.505767 2.630672 2.846004 2.210894 1.542408 1.633132 1.659115 1.599298 1.748647 1.591354 1.659741 1.677299 1.438048 1.531828 1.582156 1.237538 1.493143 1.588116 1.629458 1.423620 1.538011 2.154274 1.962941 1.452989 1.541828 1.686560 1.565649 1.852818 1.655467 1.577402 2.298932 1.515279 1.260893 2.282140 2.323390 1.870247 1.854391 1.681630 1.868913 1.890425 1.755510 1.597969 1.704312 1.672950 1.431753 1.247793 1.382083 1.846872 1.849778 1.430622 1.169700 1.473167 1.970448 1.726723 1.452588 1.206316 1.388728 1.688032 1.439755 1.349012 1.647330 1.761826 1.775415 1.842641 1.625227 1.686057 1.747979 1.836019 1.594893 1.635971 1.801287 1.787304 1.728963 1.922135 1.805802 1.944862 1.860820 1.655344 2.372917 2.115123 2.215489 1.898924 1.642381 2.456562 2.103429 2.153346 2.004540 2.050466 2.076917 2.020331 2.790386 2.840132 2.281512 2.284672 2.262340 2.592325 2.331985 2.422389 2.499126 2.422015 2.780795 3.284122 3.005502 2.765145 2.722457 3.111354 3.237822 2.851850 2.966576 2.961028 3.092545 2.997372 2.958829 2.856609 2.663011 2.974935 2.603230 3.024986 2.845985 3.262218 2.758255 3.479113 2.939899 4.870450 5.085451 5.280853 57.415140 57.409787 57.408773 57.403051 57.404190 57.402315 57.384189 57.393771 57.399486 57.383706 80.060802 105.852361 105.843592 105.840055 6.616742614759D+02 PT5450.500S 2018-02-22T01:57:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C H H H H H H H -0.106793 -0.428246 -0.241324 0.020815 0.232880 0.099707 -0.361586 0.070989 -0.313477 -0.215741 -0.223720 -0.548782 0.119639 -0.138819 0.263974 0.280442 0.246468 0.245572 0.270382 0.335330 0.392292 0.00000 -10.02602 -9.95926 -9.95826 -9.95649 -9.95638 -9.94155 -9.94061 -9.94015 -9.93927 -1.03784 -0.98323 -0.95614 -0.84485 -0.81694 -0.73953 -0.72692 -0.71301 -0.63395 -0.59332 -0.57348 -0.52966 -0.50533 -0.48367 -0.45431 -0.44942 -0.43758 -0.42904 -0.42134 -0.41390 -0.40536 -0.39188 -0.36454 -0.35657 -0.34975 -0.33879 -0.33765 -0.31051 -0.30547 -0.29654 -0.29513 -0.26381 -0.26124 -0.25475 -0.22896 -0.12477 -0.09146 -0.05729 -0.02467 -0.02089 -0.01552 0.02324 0.07335 0.07822 0.08472 0.11396 0.11589 0.12444 0.13273 0.14080 0.15723 0.16784 0.17145 0.18886 0.18955 0.20160 0.21457 0.24261 0.24859 0.25405 0.26540 0.27046 0.28273 0.29183 0.29596 0.32088 0.32673 0.33302 0.33871 0.35132 0.35351 0.36636 0.37887 0.38566 0.39509 0.39839 0.40689 0.41627 0.43216 0.43797 0.45480 0.45962 0.47254 0.48483 0.50121 0.52743 0.52989 0.55239 0.58031 0.58623 0.59317 0.59848 0.61504 0.64251 0.65345 0.68334 0.70906 0.72239 0.73389 0.73908 0.77049 0.79473 0.81150 0.83071 0.86697 0.88311 0.90206 0.92165 0.95050 0.96021 0.98735 1.00688 1.01616 1.04685 1.09038 1.10478 1.13066 1.17065 1.21509 1.30034 1.30351 1.34562 1.44931 1.61316 1.66123 1.73196 22.23253 22.45273 22.48728 22.50808 22.54669 22.56037 22.62442 22.64930 22.67006 22.75064 31.48561 41.44826 41.51245 41.54611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83009 -18.78670 -18.78448 -14.02212 -10.06084 -10.02602 -9.95926 -9.95826 -9.95649 -9.95638 -9.94155 -9.94061 -9.94015 -9.93927 -1.03784 -0.98323 -0.95614 -0.84485 -0.81694 -0.73953 -0.72692 -0.71301 -0.63395 -0.59332 -0.57348 -0.52966 -0.50533 -0.48367 -0.45431 -0.44942 -0.43758 -0.42904 -0.42134 -0.41390 -0.40536 -0.39188 -0.36454 -0.35657 -0.34975 -0.33879 -0.33765 -0.31051 -0.30547 -0.29654 -0.29513 -0.26381 -0.26124 -0.25475 -0.22896 -0.12477 -0.09146 -0.05729 -0.02467 -0.02089 -0.01552 0.02324 0.07335 0.07822 0.08472 0.11396 0.11589 0.12444 0.13273 0.14080 0.15723 0.16784 0.17145 0.18886 0.18955 0.20160 0.21457 0.24261 0.24859 0.25405 0.26540 0.27046 0.28273 0.29183 0.29596 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13257 0.85910 0.97966 0.87822 1.33542 0.95567 1.06682 0.41925 0.33083 0.23053 1.13235 0.85938 0.95286 0.89220 1.20871 1.03479 1.20533 0.44083 0.25817 0.44224 1.13252 0.85915 0.97207 0.87121 1.04432 1.25245 1.08176 0.25181 0.42549 0.37183 1.16045 0.82960 0.95404 0.75346 0.82608 0.82794 1.05204 0.22076 0.22576 0.16336 1.17436 0.81380 0.75465 0.47211 0.88683 0.90387 0.80563 -0.06807 -0.08128 0.08282 1.17433 0.81385 0.75243 0.48107 0.91145 0.87479 0.82693 -0.07337 -0.02194 0.13131 1.17441 0.81399 0.75724 0.55610 0.90213 0.90883 0.79436 0.08170 0.14400 0.21376 1.17468 0.81376 0.79785 0.37898 0.91437 0.67476 0.84494 0.08075 0.17857 0.03439 1.17440 0.81398 0.75718 0.56695 0.89749 0.92734 0.77957 0.08410 0.11677 0.19993 1.17444 0.81412 0.75996 0.52998 0.90020 0.91454 0.78250 0.04232 0.12942 0.16907 1.17442 0.81413 0.75775 0.53598 0.92534 0.88801 0.79036 0.15548 -0.00610 0.17662 1.17421 0.81417 0.73034 0.67219 0.91043 0.97994 0.82448 0.16344 0.19988 0.04469 1.17462 0.81378 0.80441 0.25777 0.81924 0.87466 0.74831 0.12184 0.14095 0.12908 1.17464 0.81381 0.78591 0.33449 0.79249 0.77742 0.93683 0.20197 0.21411 0.10884 0.51201 0.21902 0.51035 0.20597 0.51402 0.24222 0.51406 0.24294 0.49222 0.18937 0.49842 0.22118 0.47003 0.13680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C H H H H H H H -0.188054 -0.426868 -0.262626 -0.013489 0.255272 0.129150 -0.346525 0.106945 -0.317709 -0.216529 -0.211999 -0.513780 0.115333 -0.140513 0.268964 0.283681 0.243760 0.243002 0.318414 0.280397 0.393174 0.00000 -1.10872837e+00 -7.89796412e-02 -7.45308050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8181 -0.2007 -0.1894 2.8316 -68.6204 -67.5165 -98.3216 -2.8645 -2.5547 -5.0142 9.5324 10.6363 -20.1687 -2.8645 -2.5547 -5.0142 34.2748 -34.7334 -71.3696 -0.7556 13.0897 -11.6354 -7.6977 -21.3173 -5.3222 2.0828 -1319.5494 -769.0681 -844.8719 2.8686 -44.5585 45.3997 26.3918 -27.6074 116.3670 -390.7135 -414.5888 -269.2237 43.9743 13.9732 -1.7458 0 -664.8387369 4.157E-9 5.663E-5 7.0871166,7.9078545,-14.9949711,-2.1296654,-1.8993549,-3.7279066 C01 [X(C10H7N1O3)] -1.1087284 -0.0789796 -0.0745308 @ 0.000033865 0.000031955 -0.000080975 0.000015276 0.000000427 -0.000021175 -0.000031721 0.000023199 0.000043574 0.000113221 0.000115615 -0.000142033 0.000064251 0.000045463 -0.000027832 -0.000012464 -0.000016785 -0.000000242 -0.000061597 0.000015325 0.000037238 -0.000019347 -0.000072918 0.000124372 0.000010104 -0.000000617 0.000007711 0.000009099 -0.000005737 -0.000006805 -0.000015508 0.000006468 -0.000001512 -0.000021731 0.000064175 0.000003393 0.000035590 -0.000028797 -0.000024244 -0.000183236 -0.000224701 0.000117793 0.000007678 0.000002828 0.000004618 0.000001217 0.000003747 -0.000007007 0.000003666 0.000003672 0.000004965 0.000000891 -0.000004819 -0.000001275 0.000019121 0.000026131 -0.000004451 0.000034886 0.000005794 -0.000018232 -0.000003260 0.000009576 -0.000007881 182.11189999999993 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000258546 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4310.inp" -scrdir="/scratch/" chk=000258546-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 000258546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000063 0.018818 0.005872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.9108938520 154 364 154 49 49 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.486860 0.000000 3.726124 2.315619 0.000000 4.769686 4.377885 3.925196 0.000000 2.405628 3.729586 2.957496 3.704543 0.000000 3.629220 2.404276 2.445382 3.720143 1.428723 0.000000 2.915864 4.852958 4.358771 4.544166 1.417875 2.450220 0.000000 1.257134 4.453520 2.868696 3.617935 1.512453 2.623014 2.471936 0.000000 4.809091 2.743444 3.681755 4.534057 2.462769 1.417919 2.816911 3.893657 0.000000 4.298568 5.026812 5.151460 5.230651 2.462341 2.833564 1.411452 3.795160 2.440887 0.000000 5.083521 4.152455 4.881636 5.219015 2.847178 2.456939 2.445552 4.353305 1.409548 1.412891 0.000000 2.414091 4.590626 2.877369 2.660716 2.673873 3.358373 3.729967 1.553883 4.681580 4.953839 5.341903 0.000000 4.096154 1.396730 1.257417 3.758381 2.531568 1.488065 3.816439 3.081397 2.511827 4.317602 3.810009 3.347550 0.000000 3.663190 4.276552 3.235437 1.193343 3.007088 3.310733 3.987665 2.561296 4.409741 4.937319 5.109249 1.467383 3.328735 0.000000 2.653736 5.832364 5.032160 4.998122 2.166612 3.437124 1.094496 2.614076 3.911350 2.180365 3.440238 3.878729 4.691097 4.335454 0.000000 5.739123 2.343910 3.944157 4.985713 3.444249 2.164725 3.909468 4.780412 1.092894 3.437258 2.181173 5.405519 2.697344 5.009401 5.003790 0.000000 4.976187 6.092755 6.225827 6.076475 3.449603 3.928519 2.173602 4.644626 3.435708 1.095001 2.180854 5.825934 5.411936 5.820007 2.508627 4.347930 0.000000 6.155213 4.776647 5.825379 6.056435 3.941857 3.446769 3.439552 5.447271 2.174017 2.180798 1.094709 6.406906 4.683479 6.077018 4.348600 2.515465 2.517744 0.000000 2.842163 4.379856 2.352030 3.201663 3.257398 3.655708 4.493670 2.154473 5.050661 5.683709 5.913112 1.105222 3.193526 2.108851 4.727027 5.631275 6.625037 6.972911 0.000000 2.539136 5.695784 3.912458 3.213963 3.455296 4.357151 4.250326 2.149143 5.637688 5.554927 6.140867 1.105610 4.446013 2.118801 4.120455 6.427023 6.301656 7.204685 1.783757 0.000000 5.950531 0.994652 2.380614 4.761810 4.476331 3.260553 5.698764 4.961841 3.731309 5.976341 5.140659 4.905211 1.961607 4.643262 6.626147 3.296980 7.051923 5.759458 4.482111 5.989872 0.000000 C10H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:10,11,7,9,12,14,5,6,8,13,4,1,2,3/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1,14.1/rA:21O1OO1N1C3C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s5;s5;s1s5;s6;s7;s9s10;s8;s2s3s6;s4s12;s7;s9;s10;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8062059 0.6896103 0.5169544 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= 4851 NPrTT= 25515 LenC2= 4568 LenP2D= 16095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.11D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.573674967428 -664.641113389933 -0.067438422505 -664.732914838784 -0.091801448850 -664.151519830327 0.581395008456 -664.789865572480 -0.638345742153 -664.830757289128 -0.040891716648 -664.838123117758 -0.007365828629 -664.838615267896 -0.000492150138 -664.838669451448 -0.000054183552 -664.838674369154 -0.000004917706 -664.838741153072 -0.000066783918 -664.838740816786 0.000000336285 -664.838741309782 -0.000000492996 -664.838741361006 -0.000000051224 -664.838741379566 -0.000000018559 -664.838741383690 -0.000000004125 -664.838741383811 -0.000000000120 -664.838741383852 -0.000000000042 -664.838741383839 0.000000000013 -664.838741384 19 6.616742617471e+02 -3.194707962688e+03 1.047284065705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.80D-15 1.52D-09 XBig12= 3.01D+02 1.04D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 1.05D+02 2.53D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 5.39D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 4.44D-04 3.22D-03. 55 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 1.13D-07 2.92D-05. 11 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 9.79D-12 4.06D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 1.62D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.493 -2.566 130.697 18.269 7.996 80.990 268.670 6.428 274.233 70.135 39.925 165.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.400S 2018-02-22T02:01:08.000+01:00 -18.83010 -18.78671 -18.78448 -14.02213 -10.06085 -10.02602 -9.95927 -9.95827 -9.95649 -9.95638 -9.94155 -9.94061 -9.94016 -9.93927 -1.03785 -0.98323 -0.95614 -0.84486 -0.81694 -0.73953 -0.72692 -0.71301 -0.63395 -0.59332 -0.57349 -0.52966 -0.50533 -0.48367 -0.45432 -0.44943 -0.43758 -0.42904 -0.42134 -0.41390 -0.40537 -0.39188 -0.36455 -0.35658 -0.34975 -0.33879 -0.33765 -0.31052 -0.30548 -0.29654 -0.29513 -0.26381 -0.26125 -0.25475 -0.22897 -0.12478 -0.09146 -0.05729 -0.02467 -0.02089 -0.01553 0.02324 0.07334 0.07821 0.08472 0.11395 0.11588 0.12444 0.13271 0.14079 0.15720 0.16781 0.17144 0.18884 0.18953 0.20157 0.21455 0.24260 0.24856 0.25405 0.26533 0.27043 0.28274 0.29181 0.29593 0.32086 0.32672 0.33302 0.33869 0.35132 0.35352 0.36635 0.37885 0.38569 0.39509 0.39840 0.40687 0.41628 0.43216 0.43793 0.45479 0.45961 0.47255 0.48483 0.50116 0.52740 0.52991 0.55238 0.58030 0.58625 0.59316 0.59847 0.61503 0.64250 0.65346 0.68332 0.70907 0.72236 0.73386 0.73907 0.77049 0.79472 0.81151 0.83070 0.86697 0.88311 0.90206 0.92162 0.95049 0.96020 0.98737 1.00689 1.01616 1.04678 1.09037 1.10475 1.13064 1.17059 1.21503 1.30032 1.30348 1.34560 1.44930 1.61315 1.66123 1.73198 22.23253 22.45273 22.48727 22.50808 22.54669 22.56037 22.62442 22.64930 22.67006 22.75063 31.48561 41.44826 41.51244 41.54610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C H H H H H H H -0.188024 -0.426817 -0.262624 -0.013432 0.255153 0.129125 -0.346568 0.106832 -0.317532 -0.216501 -0.212030 -0.513618 0.115308 -0.140612 0.268980 0.283640 0.243745 0.243018 0.318390 0.280384 0.393185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.188024 -0.033632 -0.262624 -0.013432 0.255153 0.129125 -0.077588 0.106832 -0.033893 0.027243 0.030988 0.085156 0.115308 -0.140612 0.00000 1.06887928e+00 2.61841217e-01 -1.72743723e-01 1.36492879e+02 -2.56597631e+00 1.30697339e+02 1.82694068e+01 7.99570785e+00 8.09901935e+01 -6.6573 -3.0721 -0.0012 -0.0010 -0.0009 5.9603 28.1227 39.9280 63.9535 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 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12.4471 1.0585 1.0994 1.0866 1.0913 1.0970 1.0974 1.0643 0.0038 0.0060 0.0234 0.0466 0.0415 0.1192 0.1393 0.1643 0.3675 0.2701 0.3471 0.6287 0.3220 0.6199 1.1265 1.1281 0.7172 0.2627 1.0303 0.8438 1.3006 1.0824 1.2067 1.0177 0.7854 0.7879 1.0203 2.3706 0.7980 3.0284 0.8361 3.1048 1.4824 1.3497 1.4040 0.8791 0.9684 2.6298 1.3894 1.4843 2.8095 11.3806 1.2781 2.5944 3.3718 10.6624 11.3540 12.2502 13.4707 35.4932 5.6625 6.1181 6.3210 6.4070 6.4946 6.5602 7.8300 2.4672 5.9515 3.3935 0.6425 2.6668 5.9360 8.6271 2.9080 0.4564 0.5479 1.4392 14.4017 7.7907 13.9301 2.4857 2.1267 13.4552 108.4370 40.7011 10.7138 18.4148 82.3081 17.6687 18.1050 20.4165 3.4736 3.2547 9.3601 4.6873 75.0109 3.8403 162.2250 23.0850 66.6962 67.4125 0.0525 3.8146 136.1830 8.7701 6.9110 93.4940 12.2654 42.1597 4.0185 9.6100 44.0934 131.9660 42.1803 215.0142 11.7873 2.5514 2.6156 1.9179 6.0786 10.7694 6.7484 63.2747 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.04 -0.09 0.04 -0.10 -0.05 0.26 -0.03 -0.05 0.12 -0.08 0.45 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