Gaussian 09 GINC-KIMIK2023 CBGUSER 000280991 EM64L-G09RevD.01 24-Mar-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 229.57889999999986 0 1 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13601.inp" -scrdir="/scratch/" chk=000280991.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 000280991 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 16 16 16 13 15 16 15 7 8 17 8 9 10 15 22 9 11 10 12 18 19 13 20 14 21 14 23 24 25 26 1.7275 1.3848 1.4548 1.2095 1.4036 1.4276 1.0028 1.3417 1.4084 1.4835 1.4091 1.0233 1.4421 1.4064 1.4961 1.4098 1.1173 1.1279 1.3838 1.0861 1.3834 1.0907 1.4185 1.091 1.096 1.0941 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 7 7 8 8 10 10 15 4 4 9 4 4 5 5 5 7 6 6 6 8 8 18 7 7 13 9 9 14 1 1 11 12 12 13 2 2 3 2 2 2 24 24 25 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 8 17 17 9 15 22 22 9 11 11 5 10 10 7 12 12 8 18 19 18 19 19 13 20 20 14 21 21 11 14 14 13 23 23 3 6 6 24 25 26 25 26 26 115.3087 106.4131 126.1744 127.3974 106.2699 117.0521 115.7119 116.8358 105.8353 132.3686 121.796 111.9615 121.7945 126.2417 109.5195 130.2864 120.1941 112.003 107.6695 109.9471 111.4536 109.5366 106.0456 115.5884 121.9919 122.4197 118.0426 119.7785 122.1788 118.451 117.5707 123.9783 120.4007 120.4949 119.1044 124.5182 107.7531 127.5503 110.161 108.953 102.2458 110.9903 112.0066 112.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 16 16 15 15 15 8 8 17 17 7 7 17 17 9 9 8 8 15 15 15 22 22 22 10 10 22 22 4 4 11 11 4 4 9 9 4 4 4 5 5 5 5 5 7 7 7 7 20 20 9 9 21 21 1 1 11 11 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 6 24 25 26 9 11 9 11 5 10 5 10 4 10 7 12 8 18 19 8 18 19 2 3 2 3 5 12 5 12 13 20 13 20 6 18 19 6 18 19 14 21 14 21 1 14 1 14 13 23 13 23 12 23 12 23 -4.816 170.6407 50.0046 -71.9704 169.2239 -0.2489 179.8799 -178.9191 1.2098 0.2774 179.7622 178.9262 -1.589 -0.1787 -179.6358 0.0138 -179.9627 -108.1957 128.9344 13.8335 35.7538 -87.1162 157.7829 157.8705 -26.8516 14.3279 -170.3942 0.153 -179.8678 -179.959 0.0202 179.8295 -0.1851 -0.0246 179.9607 -89.8909 30.8087 147.8455 89.5167 -149.7838 -32.7469 179.971 -0.0188 -0.0034 -179.9932 -179.9868 0.0141 0.0279 -179.9712 -0.0071 -179.9887 179.9824 0.0008 -179.9975 -0.0156 0.0017 179.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6194 LenP2D= 20402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.08D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00135 0.00289 0.00723 0.01345 0.01417 0.01500 0.01742 0.01778 0.01818 0.01988 0.02042 0.02092 0.02145 0.02156 0.02204 0.03236 0.05436 0.06201 0.06474 0.08935 0.09377 0.10172 0.10556 0.13069 0.15315 0.15952 0.15997 0.16011 0.16071 0.16200 0.16283 0.16861 0.22328 0.22484 0.22658 0.23437 0.24172 0.24609 0.24931 0.25124 0.25208 0.26679 0.26863 0.28095 0.28679 0.31568 0.31730 0.33738 0.34186 0.34250 0.34471 0.34695 0.34740 0.35016 0.35633 0.36441 0.38888 0.39681 0.41663 0.42027 0.42474 0.44112 0.44163 0.44751 0.45753 0.47242 0.48430 0.50158 0.53087 0.61469 0.95147 RFO step: Lambda=-5.85504333D-08. 1 2 3 0.00186736 0.00000211 0.00000000 0.00000160 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.45014 2.65806 2.79038 2.38443 2.65369 2.64601 1.92497 2.53480 2.67243 2.75742 2.58856 1.93706 2.71646 2.66252 2.84358 2.66813 2.09787 2.09767 2.65792 2.06511 2.66502 2.06629 2.68228 2.06605 2.08509 2.08511 2.07755 1.99853 1.87491 2.20719 2.20109 1.83895 2.09947 2.05179 2.13192 1.82944 2.31104 2.14270 1.96266 2.15199 2.16853 1.91881 2.27142 2.09295 1.89132 1.93024 1.93003 1.93087 1.93192 1.84980 2.01259 2.15346 2.11714 2.06548 2.10530 2.11240 2.06131 2.06258 2.15929 2.09336 2.10368 2.08615 2.17308 1.92007 2.19004 1.93011 1.93014 1.82701 1.90287 1.93668 1.93651 -0.00085 3.14083 1.05155 -1.05805 3.13844 0.00030 -3.14150 -3.13975 0.00163 -0.00066 3.14032 3.13941 -0.00280 0.00071 -3.14027 -0.00049 3.14096 -3.13547 1.02850 -1.01508 0.00668 -2.11253 2.12707 3.14126 -0.00025 -0.00092 3.14076 0.00011 -3.14136 -3.14130 0.00042 3.14144 -0.00020 -0.00039 3.14116 3.12913 -1.03523 1.00991 -0.01315 2.10567 -2.13237 -3.14156 0.00009 -0.00012 3.14153 -3.14146 0.00010 0.00018 -3.14145 -0.00016 3.14148 3.14138 -0.00017 -3.14146 0.00009 0.00018 -3.14146 -0.00003 0.00005 0.00002 0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00009 -0.00008 0.00008 0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00007 -0.00001 -0.00003 0.00009 -0.00006 -0.00004 -0.00003 0.00007 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00008 0.00004 -0.00011 -0.00003 0.00012 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00081 -0.00076 -0.00081 -0.00081 -0.00078 0.00004 0.00008 -0.00008 -0.00004 -0.00004 0.00010 0.00007 0.00022 0.00002 -0.00012 0.00001 -0.00002 -0.00184 -0.00194 -0.00188 -0.00098 -0.00108 -0.00101 -0.00010 -0.00005 -0.00101 -0.00096 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00044 0.00040 0.00048 0.00060 0.00056 0.00064 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00008 0.00003 0.00002 0.00000 -0.00003 0.00006 0.00002 -0.00005 -0.00002 -0.00008 0.00001 -0.00004 0.00000 -0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00005 0.00005 0.00000 -0.00005 -0.00005 0.00016 -0.00012 0.00001 -0.00001 0.00001 0.00006 -0.00014 0.00009 0.00003 -0.00002 -0.00001 -0.00005 0.00004 0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00005 0.00000 0.00003 -0.00006 0.00005 0.00019 -0.00111 -0.00110 -0.00105 -0.00014 -0.00012 -0.00016 -0.00014 0.00016 0.00019 0.00018 0.00021 -0.00011 -0.00013 0.00001 0.00005 -0.00035 -0.00038 -0.00043 -0.00016 -0.00019 -0.00024 0.00015 0.00029 -0.00005 0.00009 0.00008 0.00005 0.00007 0.00003 -0.00006 0.00000 -0.00004 0.00003 0.00068 0.00072 0.00071 0.00071 0.00075 0.00074 -0.00004 -0.00005 0.00001 -0.00001 0.00010 0.00000 0.00004 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 -0.00006 -0.00006 0.00003 0.00004 -0.00007 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00010 0.00000 0.00004 -0.00005 0.00002 -0.00001 -0.00013 0.00006 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00006 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00005 -0.00008 0.00025 -0.00018 -0.00004 -0.00004 0.00008 0.00002 -0.00016 0.00014 0.00008 0.00002 -0.00009 -0.00001 -0.00007 0.00000 0.00015 -0.00008 0.00002 0.00001 -0.00006 0.00005 0.00002 0.00000 -0.00002 0.00008 0.00000 -0.00008 0.00007 0.00000 -0.00006 0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00005 -0.00008 -0.00075 -0.00057 -0.00193 -0.00191 -0.00182 -0.00010 -0.00005 -0.00024 -0.00018 0.00012 0.00029 0.00026 0.00043 -0.00008 -0.00025 0.00002 0.00004 -0.00219 -0.00232 -0.00231 -0.00113 -0.00127 -0.00125 0.00005 0.00023 -0.00106 -0.00087 0.00005 0.00004 0.00001 -0.00001 -0.00006 -0.00004 0.00000 0.00002 0.00112 0.00112 0.00118 0.00131 0.00131 0.00137 0.00000 -0.00001 0.00003 0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00002 3.45007 2.65809 2.79039 2.38443 2.65366 2.64603 1.92500 2.53483 2.67233 2.75742 2.58860 1.93701 2.71648 2.66252 2.84346 2.66818 2.09786 2.09767 2.65791 2.06513 2.66497 2.06630 2.68235 2.06606 2.08508 2.08514 2.07755 1.99855 1.87490 2.20726 2.20103 1.83890 2.09939 2.05205 2.13174 1.82941 2.31100 2.14278 1.96268 2.15183 2.16867 1.91889 2.27144 2.09286 1.89131 1.93016 1.93003 1.93102 1.93184 1.84982 2.01260 2.15340 2.11718 2.06550 2.10530 2.11238 2.06139 2.06258 2.15921 2.09342 2.10368 2.08608 2.17312 1.92006 2.19000 1.93015 1.93011 1.82706 1.90286 1.93674 1.93642 -0.00160 3.14026 1.04962 -1.05996 3.13662 0.00020 -3.14154 -3.13999 0.00145 -0.00054 3.14061 3.13966 -0.00237 0.00062 -3.14052 -0.00048 3.14099 -3.13766 1.02618 -1.01738 0.00555 -2.11380 2.12582 3.14130 -0.00001 -0.00198 3.13989 0.00016 -3.14132 -3.14129 0.00041 3.14138 -0.00024 -0.00039 3.14118 3.13025 -1.03412 1.01109 -0.01184 2.10698 -2.13100 -3.14156 0.00007 -0.00010 3.14153 -3.14140 0.00009 0.00022 -3.14148 -0.00019 3.14145 3.14137 -0.00018 -3.14150 0.00005 0.00020 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000017 0.008436 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.846156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 16 16 16 13 15 16 15 7 8 17 8 9 10 15 22 9 11 10 12 18 19 13 20 14 21 14 23 24 25 26 1.8257 1.4066 1.4766 1.2618 1.4043 1.4002 1.0187 1.3414 1.4142 1.4592 1.3698 1.025 1.4375 1.4089 1.5048 1.4119 1.1101 1.11 1.4065 1.0928 1.4103 1.0934 1.4194 1.0933 1.1034 1.1034 1.0994 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 7 7 8 8 10 10 15 4 4 9 4 4 5 5 5 7 6 6 6 8 8 18 7 7 13 9 9 14 1 1 11 12 12 13 2 2 3 2 2 2 24 24 25 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 8 17 17 9 15 22 22 9 11 11 5 10 10 7 12 12 8 18 19 18 19 19 13 20 20 14 21 21 11 14 14 13 23 23 3 6 6 24 25 26 25 26 26 114.5072 107.4242 126.4625 126.1133 105.3644 120.291 117.5592 122.1498 104.8194 132.4131 122.7675 112.452 123.3002 124.2478 109.94 130.1428 119.9172 108.3648 110.5943 110.5826 110.6307 110.691 105.9858 115.3128 123.3842 121.303 118.3436 120.6248 121.0316 118.1043 118.1772 123.7185 119.9404 120.5322 119.5273 124.5084 110.0118 125.4799 110.5872 110.5891 104.6801 109.0265 110.9638 110.9536 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 16 16 15 15 15 8 8 17 17 7 7 17 17 9 9 8 8 15 15 15 22 22 22 10 10 22 22 4 4 11 11 4 4 9 9 4 4 4 5 5 5 5 5 7 7 7 7 20 20 9 9 21 21 1 1 11 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 15 15 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 6 24 25 26 9 11 9 11 5 10 5 10 4 10 7 12 8 18 19 8 18 19 2 3 2 3 5 12 5 12 13 20 13 20 6 18 19 6 18 19 14 21 14 21 1 14 1 14 13 23 13 23 12 23 12 -0.0487 179.9563 60.2494 -60.622 179.8193 0.0175 -179.9944 -179.8946 0.0935 -0.0377 179.9272 179.8747 -0.1604 0.0405 -179.924 -0.0283 179.9636 -179.649 58.929 -58.1597 0.3828 -121.0393 121.872 179.9807 -0.0142 -0.0525 179.9526 0.0063 -179.9865 -179.9832 0.0239 179.9914 -0.0112 -0.0223 179.9751 179.2858 -59.3145 57.8633 -0.7534 120.6463 -122.1759 -179.9984 0.005 -0.0072 179.9962 -179.9922 0.0055 0.0104 -179.992 -0.0089 179.9934 179.9877 -0.0099 -179.9923 0.0054 0.0101 -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|-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 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.627920 0.000000 9.955279 2.297600 0.000000 5.242396 5.246808 5.237338 0.000000 5.879682 4.697084 4.245579 2.295831 0.000000 8.313280 2.256836 2.350759 3.349710 3.336567 0.000000 3.961008 6.073225 6.131947 1.403619 2.328202 4.456847 0.000000 6.209642 4.320988 3.954553 1.427563 1.341731 2.470285 2.267255 0.000000 4.490641 5.762910 5.607787 2.270367 1.408379 4.426579 1.442125 2.200591 0.000000 7.659382 3.604700 2.891796 2.554757 2.532192 1.483547 3.698474 1.496091 3.662646 0.000000 2.679031 7.292518 7.515804 2.570758 3.661530 5.743597 1.406416 3.659175 2.488988 5.048452 0.000000 3.992279 6.781996 6.659912 3.608466 2.557092 5.710027 2.472290 3.585161 1.409784 5.008832 2.892276 0.000000 1.727528 8.054708 8.257509 3.731538 4.152619 6.712840 2.360980 4.547510 2.764044 6.023487 1.383845 2.431414 0.000000 2.695316 7.856581 7.914095 4.157743 3.754228 6.724415 2.785556 4.546376 2.394783 6.033784 2.474096 1.383380 1.418464 0.000000 9.276380 1.384808 1.209533 4.551049 3.897997 1.409117 5.485999 3.434389 5.137784 2.467395 6.815052 6.261670 7.626776 7.415592 0.000000 10.875381 1.454775 2.712608 6.635654 5.812265 3.598533 7.395114 5.608663 6.927109 4.844355 8.625670 7.821496 9.292274 8.959171 2.399273 0.000000 5.593548 5.543115 5.639176 1.002769 3.257099 3.544009 2.153425 2.186850 3.245484 2.864622 2.952287 4.536775 4.271618 4.929399 4.886186 6.977117 0.000000 7.936969 4.337418 3.622612 2.728603 3.387676 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70940 -18.79805 -18.75159 -14.07002 -14.03187 -14.00259 -10.04424 -9.98506 -9.96737 -9.96389 -9.96000 -9.94516 -9.94095 -9.92873 -9.91954 -9.91835 -9.19061 -7.01591 -7.00248 -7.00195 -1.02791 -0.94943 -0.94622 -0.85823 -0.83363 -0.82389 -0.77060 -0.70941 -0.69588 -0.66208 -0.63101 -0.59274 -0.56295 -0.55473 -0.53861 -0.51194 -0.49306 -0.47102 -0.45070 -0.44233 -0.43054 -0.42024 -0.41281 -0.40840 -0.39601 -0.39009 -0.38501 -0.36880 -0.36007 -0.35023 -0.34627 -0.33889 -0.30954 -0.29597 -0.27844 -0.27590 -0.25324 -0.23901 -0.23429 -0.22606 -0.22514 -0.20774 -0.06874 -0.03431 -0.01469 0.00064 0.01590 0.03680 0.05213 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97430 1.01000 1.08625 0.92752 1.78590 1.80321 1.79994 0.22816 0.22701 0.22767 0.71489 0.93244 0.88651 0.58871 0.95039 0.90782 1.13232 0.85939 0.94748 0.87124 1.12709 1.18498 1.13322 0.32712 0.37071 0.33857 1.13244 0.85926 0.97226 0.82951 1.14518 1.15847 1.11475 0.37094 0.38710 0.26669 1.15916 0.83108 0.82861 0.74306 0.98682 1.01735 1.11215 0.16040 0.22341 0.40502 1.15981 0.83025 0.88984 0.76479 0.95588 1.01964 0.93371 0.05603 0.14149 0.28496 1.15924 0.83111 0.83150 0.71859 1.01578 1.11387 0.95788 0.24221 0.34498 0.13260 1.17432 0.81399 0.76086 0.28889 0.87360 0.86632 0.85753 -0.09483 0.00428 0.14111 1.17444 0.81409 0.77553 0.30705 0.88209 0.84026 0.81324 -0.09517 0.11031 0.19579 1.17432 0.81398 0.76174 0.38667 0.86101 0.90937 0.83607 -0.02423 0.08315 0.19841 1.17425 0.81425 0.72244 0.71876 0.83928 0.94831 0.87134 0.08269 0.21033 0.13554 1.17426 0.81409 0.74199 0.52825 0.89093 0.92472 0.84558 0.04263 0.16814 0.22430 1.17435 0.81405 0.75333 0.54623 0.90518 0.92242 0.80288 0.01164 0.18718 0.20234 1.17437 0.81397 0.75438 0.60352 0.80372 0.94363 0.84764 -0.04462 0.03522 0.18939 1.17434 0.81410 0.75125 0.50437 0.92724 0.89347 0.81344 0.11012 0.05288 0.16483 1.17447 0.81437 0.80302 0.12261 0.84216 0.81343 0.83909 0.08698 0.12049 0.08985 1.17434 0.81432 0.75359 0.66496 0.78462 0.87221 0.98862 0.09741 0.15488 0.19696 0.49671 0.19440 0.50868 0.26179 0.49068 0.22395 0.51388 0.22217 0.51265 0.22677 0.49282 0.19486 0.51293 0.23136 0.51176 0.24009 0.51550 0.24952 0.51531 0.25410 0.1624 -2.6749 2.4221 3.6123 -107.3942 -85.6592 -103.5001 1.5043 10.7573 -0.1177 -8.5430 13.1920 -4.6489 1.5043 10.7573 -0.1177 172.9619 0.8994 -22.5521 22.7507 44.6660 28.1076 30.7277 -0.8237 -5.4772 21.5854 -7190.7326 -579.5067 -498.2529 61.5314 448.2049 -39.4149 -32.1749 156.4212 -0.7932 -1208.0818 -1340.0148 -182.7267 34.8921 57.0494 -9.2243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.689529 0.000000 10.618044 2.362523 0.000000 5.348324 6.011927 5.381472 0.000000 6.008857 4.683571 4.997238 2.279127 0.000000 8.610842 2.274547 2.339841 3.741547 2.733397 0.000000 4.068084 6.812024 6.551439 1.404273 2.335137 4.625128 0.000000 6.313860 4.651315 4.311138 1.400211 1.341356 2.403546 2.260564 0.000000 4.614390 6.092267 6.328675 2.251883 1.414187 4.123285 1.437489 2.191886 0.000000 7.776585 3.654865 2.847663 2.557041 2.517013 1.459164 3.708503 1.504758 3.656150 0.000000 2.780460 8.219685 7.906063 2.574114 3.676402 6.031797 1.408947 3.652468 2.498773 5.058714 0.000000 4.114545 7.011123 7.558231 3.594097 2.562801 5.268068 2.466656 3.579305 1.411911 5.001774 2.904505 0.000000 1.825736 8.866456 8.872501 3.751603 4.184211 6.809483 2.378653 4.561935 2.789033 6.050809 1.406509 2.449833 0.000000 2.792023 8.371123 8.751376 4.169849 3.788392 6.521506 2.798394 4.564061 2.423425 6.056981 2.491872 1.410265 1.419403 0.000000 9.967115 1.406582 1.261783 4.964695 4.097988 1.369808 5.953483 3.701777 5.492650 2.453950 7.353003 6.614677 8.172063 7.886044 0.000000 12.147599 1.476606 2.750754 7.345415 6.148669 3.620760 8.229283 6.024294 7.560320 4.873693 9.638159 8.486538 10.327069 9.847714 2.425268 0.000000 5.705689 6.495337 5.495297 1.018653 3.250972 4.236952 2.170225 2.163228 3.245151 2.859979 2.968186 4.542093 4.308585 4.959542 5.308516 7.731916 0.000000 8.117870 4.043740 2.848323 2.882438 3.241898 2.121596 4.121160 2.161920 4.254498 1.110146 5.382599 5.609376 6.459524 6.581633 2.768526 5.109013 2.943158 0.000000 8.115647 4.040554 2.838538 2.874211 3.250588 2.121367 4.118559 2.162600 4.259693 1.110039 5.378071 5.617038 6.459107 6.586264 2.763203 5.103968 2.926359 1.772952 0.000000 2.914027 8.900212 8.324373 2.960020 4.542199 6.653918 2.207675 4.252293 3.503454 5.516167 1.092812 3.997084 2.183963 3.478560 7.915960 10.273597 2.980825 5.716463 5.707712 0.000000 4.976992 6.825065 7.710736 4.432998 2.884047 5.372396 3.463561 4.120177 2.182199 5.400198 3.997940 1.093435 3.448281 2.185022 6.650369 8.277408 5.426338 6.063238 6.074467 5.090506 0.000000 8.256142 2.439206 3.256125 3.862060 2.247405 1.025048 4.451540 2.462915 3.653333 2.136331 5.847093 4.615341 6.431552 5.950567 2.102727 3.910382 4.558878 2.877530 2.881383 6.606353 4.561856 0.000000 2.896095 9.171125 9.715280 5.262138 4.720305 7.441798 3.891076 5.601261 3.423442 7.079141 3.464337 2.179624 2.177072 1.093307 8.792639 10.643602 6.048967 7.619058 7.625105 4.356785 2.529373 6.791004 0.000000 12.496839 2.131575 2.730584 7.580322 6.563946 3.973081 8.539088 6.318803 7.965767 5.083840 9.936749 8.951552 10.691408 10.284360 2.717703 1.103380 7.884803 5.383083 5.072862 10.515082 8.802008 4.389650 11.111914 0.000000 12.504801 2.131609 2.736239 7.588106 6.563921 3.974398 8.545664 6.322559 7.968099 5.086333 9.945018 8.952171 10.697766 10.287323 2.720488 1.103392 7.895537 5.080695 5.379706 10.525685 8.799383 4.389059 11.113825 1.796864 0.000000 12.621150 2.052271 3.818947 8.062206 6.621384 4.326812 8.822173 6.694457 8.006962 5.690089 10.225025 8.791851 10.795565 10.185931 3.310702 1.099390 8.540846 5.995397 5.990662 10.936277 8.449168 4.385932 10.901425 1.814968 1.814867 0.000000 2.1009144 0.1439745 0.1349733 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= 173 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6056 LenP2D= 19968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.63D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1160.57596001432 -1160.49201834971 0.083941664617 -1160.76514530443 -0.273126954725 -1160.76321332476 0.001931979674 -1160.84465783101 -0.081444506248 -1160.86413432816 -0.019476497150 -1160.86464268350 -0.000508355345 -1160.86471650184 -0.000073818339 -1160.86472345882 -0.000006956976 -1160.86487489945 -0.000151440631 -1160.86487418504 0.000000714406 -1160.86487532873 -0.000001143690 -1160.86487536029 -0.000000031562 -1160.86487538418 -0.000000023882 -1160.86487538519 -0.000000001010 -1160.86487538524 -0.000000000059 -1160.86487538527 -0.000000000028 -1160.86487539 17 1.156916587371e+03 -4.938420402451e+03 1.516046394833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38970408e-02 -1.05239671e+00 9.52945118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.042468359 -0.005217601 0.016774954 -0.008059640 -0.003214411 0.012786075 0.021780628 0.015273277 -0.059709386 -0.000882214 0.027449809 -0.010806488 0.004189495 0.000055874 -0.002048951 -0.001027184 0.015520264 -0.014194064 0.002262001 0.001324269 -0.000610975 -0.010350344 -0.004998109 0.001380745 0.006436249 -0.011161991 0.003169465 0.008885376 -0.011822200 -0.011414665 0.015890581 -0.010467642 -0.001161743 0.016885878 0.003079413 -0.007175693 0.017308678 0.013156810 -0.011434727 -0.012332890 0.001200786 0.003688926 -0.027982355 -0.031004719 0.053248175 -0.001838098 0.003227288 0.006388463 0.002654491 -0.013910718 0.003798531 -0.004141244 0.005593231 -0.000404969 -0.002750578 -0.002540696 0.016173746 -0.003341348 -0.003532861 0.002637229 -0.000181576 0.001899715 -0.000682624 0.004641056 0.000671397 0.001910121 -0.001734129 0.000909311 0.000218612 0.002550878 0.003782209 -0.002480985 0.007522511 0.000379223 -0.001120234 0.006082137 0.004348072 0.001070461 0.059709386 0.014090463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.88490001324 -1160.88495385788 -0.000053844645 -1160.88505040649 -0.000096548607 -1160.88505043284 -0.000000026353 -1160.88505045305 -0.000000020201 -1160.88505061006 -0.000000157016 -1160.88505062231 -0.000000012253 -1160.88505062314 -0.000000000823 -1160.88505062325 -0.000000000115 -1160.88505062329 -0.000000000036 -1160.88505062 10 1.156402029383e+03 -4.896214940020e+03 1.495210507627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708364 -18.795229 -18.740296 -14.078366 -14.027853 -14.012256 -10.038985 -9.997344 -9.977874 -9.971714 -9.968175 -9.949789 -9.944001 -9.937821 -9.927940 -9.927092 -9.187389 -7.013191 -6.999365 -6.999089 -1.001355 -0.962566 -0.920148 -0.860222 -0.829847 -0.816098 -0.766521 -0.715320 -0.698400 -0.662584 -0.633024 -0.596702 -0.573067 -0.562521 -0.538478 -0.513961 -0.486446 -0.472525 -0.447835 -0.442939 -0.430681 -0.422416 -0.417213 -0.414477 -0.397489 -0.387569 -0.385361 -0.366206 -0.354105 -0.352253 -0.344767 -0.339989 -0.302431 -0.299232 -0.278689 -0.274976 -0.249175 -0.243372 -0.231355 -0.222855 -0.219866 -0.215470 -0.071767 -0.040095 -0.022997 -0.013763 -0.001959 0.025063 0.045870 0.079674 0.084627 0.092219 0.100695 0.106666 0.116312 0.128569 0.138403 0.148709 0.157108 0.163887 0.169313 0.179909 0.183894 0.185894 0.193108 0.199560 0.219428 0.229176 0.238172 0.249914 0.250686 0.267123 0.269929 0.278925 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15.954411 15.954753 15.955488 21.398086 20.479027 20.497602 20.497529 2.413146 1.793155 2.747606 2.030774 2.083831 1.942244 2.291455 1.734409 1.748954 1.942705 1.738096 1.545785 1.663523 1.712036 1.623940 1.566493 1.694987 1.656323 1.050850 1.659092 1.536412 1.533805 1.262438 1.322433 1.125221 1.958934 1.679621 1.876425 1.827440 1.308244 1.473951 1.371626 2.143958 1.448979 1.849101 2.398707 1.923567 2.301800 1.453345 2.437812 1.858954 1.649952 1.579155 1.659889 2.665800 1.865420 2.382026 1.444366 1.938441 1.364626 1.569411 1.895743 1.418583 1.195252 1.753379 1.404814 1.455352 1.229694 1.595853 2.118532 1.458355 1.102058 1.695630 1.889577 1.791682 1.719063 1.286418 1.099139 1.711390 1.784834 1.316064 1.461718 1.135374 1.438692 2.098188 1.294072 2.332362 1.364772 1.349390 2.265401 1.504564 1.811672 1.383028 2.158570 2.045766 2.456724 1.650660 2.462829 1.521243 1.783215 2.061041 2.518586 2.225082 2.324844 1.444399 1.656849 2.925690 2.860855 2.839287 2.862042 1.863952 2.347928 2.095671 2.215078 2.882311 2.500130 3.253455 2.289447 2.360454 2.191506 3.192606 2.633028 2.603648 2.588187 2.535357 2.426205 2.961741 2.841336 2.816650 2.689197 2.747361 2.923476 2.697699 2.902010 2.770650 2.833927 2.982363 2.914823 2.958615 2.941091 2.507430 2.726906 2.721015 2.572575 2.934122 2.859940 3.214911 2.747421 2.700279 3.121193 2.786520 3.186128 3.123145 3.665826 3.875782 3.720152 5.069603 5.327616 16.519058 16.514982 16.579647 34.865990 57.405837 57.397353 57.412681 57.406021 57.393117 57.406446 57.387908 57.395025 57.396262 57.382939 80.072109 80.074280 80.068749 105.847803 105.844794 561.930291 1.156402029383D+03 PT3712.100S 2018-03-24T05:11:54.000+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 22 23 24 25 26 Cl O O N N N C C C C C C C C C C H H H H H H H H H H -0.018582 -0.292134 -0.236597 -0.467075 -0.036396 -0.347753 0.313921 0.182369 -0.000493 -0.517190 -0.354892 -0.319594 -0.121229 -0.206038 0.293524 -0.501894 0.308885 0.229528 0.285363 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97462 1.01030 1.08792 0.92977 1.78279 1.80231 1.80245 0.22886 0.22735 0.22789 0.66923 0.91756 0.91350 0.58700 0.95289 0.97987 1.13238 0.85934 0.94978 0.88393 1.02006 1.11665 1.28451 0.23197 0.33995 0.47850 1.13252 0.85921 0.97200 0.85588 1.21765 1.08785 1.07841 0.38486 0.30147 0.41082 1.15913 0.83110 0.82685 0.74190 0.97077 1.00778 1.14605 0.10533 0.21488 0.44662 1.15977 0.83029 0.88301 0.77307 0.96794 1.04368 0.90904 0.06651 0.16983 0.30275 1.15906 0.83127 0.82141 0.68562 0.95463 0.99044 1.19588 0.08639 0.18005 0.45895 1.17432 0.81399 0.76079 0.29110 0.87870 0.88039 0.84017 -0.13669 -0.01917 0.19440 1.17439 0.81410 0.77443 0.31092 0.89169 0.83926 0.81469 -0.10893 0.10771 0.20388 1.17432 0.81396 0.76075 0.39452 0.85748 0.91186 0.83558 -0.03229 0.06477 0.21354 1.17422 0.81427 0.72811 0.66319 0.84058 0.86608 0.96629 0.08826 0.10407 0.19635 1.17428 0.81412 0.74201 0.54780 0.89057 0.93322 0.82148 0.02487 0.17836 0.23558 1.17437 0.81407 0.75263 0.55868 0.90876 0.93637 0.77025 -0.00104 0.18151 0.22871 1.17450 0.81399 0.75049 0.63920 0.75471 0.93352 0.84018 -0.05312 -0.01596 0.23664 1.17437 0.81412 0.75161 0.52186 0.92978 0.89758 0.79136 0.08716 0.02267 0.22452 1.17451 0.81440 0.80030 0.13459 0.86728 0.82030 0.78685 0.05640 0.08354 0.16338 1.17437 0.81434 0.75113 0.66864 0.67086 0.97931 0.97766 0.05518 0.20108 0.20535 0.48846 0.19115 0.50687 0.23774 0.50687 0.23823 0.50977 0.22517 0.51142 0.23184 0.47369 0.15117 0.51090 0.23223 0.51071 0.25068 0.51075 0.25081 0.51344 0.25695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N N N C C C C C C C C C C H H H H H H H H H H -0.062158 -0.297085 -0.300688 -0.450409 -0.105898 -0.363699 0.322009 0.177861 0.005523 -0.441417 -0.362282 -0.324297 -0.074150 -0.215024 0.298460 -0.497907 0.320391 0.255385 0.254909 0.265054 0.256739 0.375147 0.256872 0.238611 0.238442 0.229610 0.00000 -6.27578629e-02 -5.21568686e-01 -1.35005267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1595 -1.3257 -0.3431 1.3786 -112.2971 -88.7657 -101.1857 7.9600 1.5436 3.5120 -11.5476 11.9838 -0.4362 7.9600 1.5436 3.5120 236.6957 12.4776 -9.0531 8.8647 96.1920 20.8759 51.5339 6.0249 -5.5839 -7.5889 -8551.5763 -611.2026 -172.2577 100.0124 -102.7294 -200.1701 -48.9366 -191.5135 -83.6692 -1508.5497 -1465.5226 -145.2535 4.7762 -55.0748 -77.2011 0 -1160.8850506 9.663E-9 3.356E-5 -8.585389,8.909696,-0.324307,5.9180298,1.1475922,2.6111172 C01 [X(C10H10Cl1N3O2)] -0.0627579 -0.5215687 -0.1350053 @ 0.000029205 0.000009471 0.000006573 0.000002776 0.000045292 0.000003968 0.000021966 -0.000043016 -0.000029512 -0.000039740 0.000008975 0.000038755 -0.000043762 -0.000012758 0.000064298 -0.000113780 -0.000001003 -0.000048570 -0.000001230 -0.000000876 -0.000013522 0.000050941 0.000061930 -0.000050924 0.000079492 -0.000030450 -0.000024024 -0.000018036 -0.000042580 -0.000021568 0.000044005 0.000029706 0.000002245 -0.000041210 0.000014767 -0.000001416 -0.000115073 -0.000055041 -0.000024011 0.000073706 0.000024576 0.000013214 0.000008780 0.000003275 0.000056386 -0.000017935 0.000018364 -0.000012165 0.000017488 -0.000031390 0.000001725 0.000002327 -0.000002943 -0.000005893 -0.000002869 0.000015850 0.000013400 0.000002597 -0.000022242 -0.000007834 -0.000000215 0.000002383 0.000004425 0.000043341 0.000012551 0.000011441 -0.000013225 -0.000000364 0.000004738 0.000007009 -0.000002531 -0.000003393 0.000011025 -0.000005705 0.000015113 0.000012420 0.000003760 0.000006555 229.57889999999986 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000280991 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.57889999999986 0 1 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14675.inp" -scrdir="/scratch/" chk=000280991-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 000280991 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000038 0.037077 0.013386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.7173892110 188 436 188 62 62 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.689529 0.000000 10.618044 2.362523 0.000000 5.348324 6.011927 5.381472 0.000000 6.008856 4.683572 4.997238 2.279127 0.000000 8.610842 2.274547 2.339842 3.741547 2.733397 0.000000 4.068083 6.812025 6.551440 1.404273 2.335137 4.625128 0.000000 6.313860 4.651315 4.311138 1.400211 1.341356 2.403546 2.260564 0.000000 4.614389 6.092267 6.328675 2.251883 1.414187 4.123285 1.437488 2.191887 0.000000 7.776585 3.654865 2.847664 2.557040 2.517013 1.459164 3.708503 1.504758 3.656150 0.000000 2.780459 8.219685 7.906063 2.574114 3.676402 6.031797 1.408948 3.652468 2.498772 5.058714 0.000000 4.114544 7.011124 7.558231 3.594098 2.562801 5.268068 2.466656 3.579305 1.411911 5.001774 2.904504 0.000000 1.825736 8.866457 8.872502 3.751604 4.184211 6.809483 2.378653 4.561936 2.789033 6.050809 1.406508 2.449833 0.000000 2.792023 8.371124 8.751377 4.169850 3.788393 6.521506 2.798394 4.564062 2.423425 6.056982 2.491872 1.410265 1.419403 0.000000 9.967114 1.406582 1.261784 4.964695 4.097988 1.369808 5.953482 3.701777 5.492650 2.453949 7.353003 6.614677 8.172063 7.886044 0.000000 12.147598 1.476606 2.750753 7.345414 6.148669 3.620760 8.229283 6.024294 7.560320 4.873693 9.638159 8.486538 10.327069 9.847715 2.425269 0.000000 5.705689 6.495337 5.495297 1.018652 3.250972 4.236952 2.170225 2.163228 3.245151 2.859979 2.968187 4.542093 4.308585 4.959543 5.308516 7.731916 0.000000 8.117869 4.043740 2.848324 2.882438 3.241898 2.121596 4.121160 2.161919 4.254497 1.110145 5.382598 5.609376 6.459524 6.581633 2.768526 5.109013 2.943157 0.000000 8.115647 4.040554 2.838538 2.874211 3.250588 2.121367 4.118559 2.162599 4.259693 1.110039 5.378072 5.617038 6.459107 6.586265 2.763202 5.103968 2.926359 1.772952 0.000000 2.914026 8.900212 8.324373 2.960019 4.542198 6.653917 2.207675 4.252293 3.503453 5.516167 1.092812 3.997084 2.183962 3.478560 7.915959 10.273597 2.980825 5.716462 5.707712 0.000000 4.976992 6.825065 7.710736 4.432998 2.884047 5.372395 3.463561 4.120177 2.182199 5.400197 3.997939 1.093435 3.448282 2.185022 6.650368 8.277408 5.426338 6.063238 6.074466 5.090506 0.000000 8.256142 2.439206 3.256125 3.862060 2.247406 1.025048 4.451540 2.462915 3.653333 2.136331 5.847094 4.615341 6.431553 5.950568 2.102726 3.910382 4.558878 2.877531 2.881383 6.606353 4.561856 0.000000 2.896096 9.171126 9.715280 5.262139 4.720305 7.441798 3.891076 5.601262 3.423442 7.079142 3.464337 2.179624 2.177073 1.093307 8.792639 10.643602 6.048967 7.619058 7.625106 4.356785 2.529374 6.791005 0.000000 12.496839 2.131575 2.730583 7.580322 6.563946 3.973081 8.539088 6.318804 7.965767 5.083840 9.936750 8.951553 10.691408 10.284361 2.717704 1.103380 7.884803 5.383084 5.072862 10.515082 8.802008 4.389650 11.111915 0.000000 12.504800 2.131608 2.736239 7.588105 6.563921 3.974398 8.545663 6.322558 7.968099 5.086332 9.945018 8.952171 10.697766 10.287323 2.720488 1.103393 7.895537 5.080696 5.379706 10.525685 8.799382 4.389059 11.113826 1.796864 0.000000 12.621149 2.052270 3.818946 8.062206 6.621384 4.326811 8.822172 6.694456 8.006961 5.690088 10.225024 8.791851 10.795565 10.185931 3.310702 1.099390 8.540845 5.995396 5.990661 10.936276 8.449167 4.385931 10.901425 1.814968 1.814866 0.000000 C10H10ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:16,14,12,11,10,13,9,7,8,15,1,6,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:26ClOO1NN2NC3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s4s5;s5s7;s6s8;s7;s9;s1s11;s12s13;s2s3s6;s2;s4;s10;s10;s11;s12;s6;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1009148 0.1439746 0.1349733 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= 7260 NPrTT= 36950 LenC2= 6056 LenP2D= 19968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.63D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1160.60699495250 -1160.50402889803 0.102966054470 -1160.79434408586 -0.290315187823 -1160.80149242367 -0.007148337811 -1160.87486845337 -0.073376029706 -1160.88356422736 -0.008695773985 -1160.88499318001 -0.001428952649 -1160.88506790615 -0.000074726137 -1160.88508396687 -0.000016060726 -1160.88502544259 0.000058524277 -1160.88502537158 0.000000071017 -1160.88502549807 -0.000000126493 -1160.88502566167 -0.000000163604 -1160.88502567639 -0.000000014718 -1160.88502567776 -0.000000001366 -1160.88502567785 -0.000000000095 -1160.88502567785 0.000000000004 -1160.88502568 17 1.156401925956e+03 -4.896214442245e+03 1.495210101400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207738. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 4.16D+02 1.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 1.14D+02 2.40D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 6.99D-01 1.57D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 6.39D-04 3.29D-03. 66 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.53D-07 4.50D-05. 14 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 1.79D-11 4.27D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 3.25D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.890 -6.662 136.785 0.199 0.139 65.187 384.333 -24.968 300.246 0.596 0.505 97.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.200S 2018-03-24T05:16:49.000+01:00 -100.70839 -18.79522 -18.74029 -14.07837 -14.02785 -14.01225 -10.03898 -9.99734 -9.97788 -9.97173 -9.96818 -9.94979 -9.94400 -9.93783 -9.92795 -9.92710 -9.18741 -7.01321 -6.99939 -6.99911 -1.00135 -0.96256 -0.92015 -0.86022 -0.82985 -0.81610 -0.76653 -0.71532 -0.69841 -0.66259 -0.63302 -0.59670 -0.57307 -0.56252 -0.53848 -0.51396 -0.48645 -0.47253 -0.44783 -0.44294 -0.43068 -0.42242 -0.41721 -0.41448 -0.39749 -0.38757 -0.38536 -0.36621 -0.35411 -0.35225 -0.34477 -0.33999 -0.30243 -0.29924 -0.27870 -0.27498 -0.24917 -0.24337 -0.23136 -0.22285 -0.21987 -0.21548 -0.07177 -0.04010 -0.02300 -0.01377 -0.00196 0.02506 0.04587 0.07967 0.08463 0.09222 0.10069 0.10667 0.11631 0.12856 0.13841 0.14872 0.15711 0.16389 0.16933 0.17991 0.18390 0.18589 0.19311 0.19960 0.21942 0.22916 0.23817 0.24991 0.25065 0.26715 0.26995 0.27893 0.28911 0.30097 0.31349 0.31397 0.31448 0.32720 0.34067 0.34793 0.34901 0.35843 0.36874 0.37533 0.37572 0.37631 0.39147 0.39310 0.40158 0.41242 0.43384 0.45263 0.46360 0.47697 0.48267 0.50706 0.51162 0.52436 0.53139 0.57433 0.57796 0.59225 0.60424 0.61423 0.63239 0.63995 0.65215 0.67806 0.68572 0.70589 0.72198 0.73908 0.74066 0.76739 0.77812 0.78779 0.80626 0.81817 0.83139 0.85996 0.88042 0.89997 0.92118 0.92898 0.94140 0.94921 0.97971 1.01876 1.04685 1.06022 1.06868 1.07004 1.09691 1.09984 1.10863 1.13310 1.18073 1.26087 1.26763 1.35565 1.40146 1.42080 1.48770 1.49695 1.65582 1.70132 5.86938 5.90394 5.90464 8.80963 22.30000 22.37060 22.44334 22.50401 22.51505 22.55675 22.59828 22.61941 22.66532 22.75362 31.46514 31.48145 31.55095 41.51422 41.54060 217.71299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N N N C C C C C C C C C C H H H H H H H H H H -0.062209 -0.297075 -0.300677 -0.450363 -0.105963 -0.363761 0.321815 0.177927 0.005631 -0.441319 -0.362179 -0.324342 -0.074048 -0.215092 0.298438 -0.497909 0.320400 0.255370 0.254877 0.265046 0.256747 0.375141 0.256880 0.238610 0.238447 0.229608 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 15 16 Cl O O N N N C C C C C C C C C C -0.062209 -0.297075 -0.300677 -0.129963 -0.105963 0.011381 0.321815 0.177927 0.005631 0.068927 -0.097133 -0.067595 -0.074048 0.041788 0.298438 0.208757 0.00000 -9.99343597e-02 -5.33003521e-01 -3.73641641e-03 2.41890089e+02 -6.66211465e+00 1.36784898e+02 1.99067887e-01 1.38824195e-01 6.51872319e+01 -6.8318 -4.3131 0.0010 0.0014 0.0019 4.9282 18.5449 49.6525 51.5615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0369 49.6300 51.5614 78.3991 88.9109 126.6099 161.9186 177.4094 186.4986 187.8539 266.1210 267.7867 309.9065 345.9562 358.3017 426.9706 447.8913 553.2856 555.9144 590.0058 607.4649 632.6240 642.5469 666.7819 681.6774 703.1372 713.0640 757.9344 820.4081 835.0531 853.5816 897.8879 906.1766 953.2507 988.2278 995.6451 1009.7724 1049.6336 1118.1041 1119.6599 1145.7994 1151.2868 1201.3451 1208.2844 1211.2198 1220.9823 1254.7854 1263.2754 1318.6827 1388.1124 1394.7790 1427.0708 1446.3623 1452.3105 1458.5612 1468.1900 1481.7326 1487.8774 1536.6779 1589.7737 1631.7182 1658.8705 2953.9852 2985.3976 2999.6668 3098.5424 3142.3575 3163.0579 3171.8417 3182.2508 3507.9051 3594.6254 5.8709 4.5487 5.9716 3.6335 1.4863 2.7706 6.5142 5.9049 8.2698 3.2376 4.0408 6.0923 5.0044 6.3884 13.5388 2.8593 4.8012 6.3476 4.5224 2.5005 1.7474 1.7088 6.4000 1.5238 8.1240 11.1228 5.0955 3.3701 1.5586 5.2760 1.4969 6.0926 6.8830 1.3439 6.6600 1.7662 6.7578 2.0461 1.2537 1.5025 5.3197 1.4906 1.7111 2.0050 1.0773 1.9274 1.7923 3.8605 1.8249 3.8365 2.6608 1.2716 3.7913 1.0501 3.8805 1.1098 1.2815 1.6419 4.4592 8.1815 7.7293 9.5620 1.0585 1.1011 1.0299 1.1046 1.1041 1.0888 1.0940 1.0978 1.0786 1.0816 0.0011 0.0066 0.0094 0.0132 0.0069 0.0262 0.1006 0.1095 0.1695 0.0673 0.1686 0.2574 0.2832 0.4505 1.0241 0.3071 0.5675 1.1449 0.8235 0.5128 0.3799 0.4029 1.5568 0.3991 2.2242 3.2400 1.5265 1.1407 0.6181 2.1676 0.6426 2.8940 3.3301 0.7195 3.8321 1.0316 4.0598 1.3282 0.9234 1.1098 4.1149 1.1641 1.4550 1.7247 0.9312 1.6929 1.6626 3.6299 1.8697 4.3555 3.0498 1.5258 4.6730 1.3049 4.8640 1.4095 1.6577 2.1416 6.2041 12.1830 12.1249 15.5033 5.4419 5.7823 5.4601 6.2484 6.4232 6.4179 6.4847 6.5497 7.8199 8.2340 0.0011 1.4213 2.9137 3.5040 0.3496 8.9410 2.0283 9.5579 1.0134 1.7340 3.0165 15.9520 20.9626 1.5034 1.9591 10.7814 17.6194 1.3743 5.6248 2.8829 62.8190 111.2116 3.5173 50.0702 16.8597 21.1756 5.9752 0.6812 55.3338 11.3811 32.1033 36.1612 7.6463 0.7073 8.5347 0.0581 127.8933 30.8912 0.2356 2.5793 152.3772 12.9160 8.1632 49.8337 1.5453 40.2786 1.5777 31.8818 5.0026 20.3513 179.6960 0.1871 111.3480 12.6380 69.6459 90.3583 172.2860 326.7686 21.8109 15.0828 73.7968 311.0095 28.7788 17.6919 50.6902 33.0072 18.4409 0.7805 0.7535 3.3462 153.4678 53.2932 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.30 0.00 0.00 -0.01 0.02 -0.05 -0.25 -0.02 0.05 -0.25 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 -0.20 0.00 0.00 -0.04 0.13 -0.06 0.39 -0.13 0.07 0.39 0.00 0.00 0.27 0.00 -0.01 -0.05 0.02 -0.01 -0.23 -0.01 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