Gaussian 09 GINC-KIMIK2078 CBGUSER 000277056 EM64L-G09RevD.01 21-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 387.9699999999998 0 1 AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27899.inp" -scrdir="/scratch/" chk=000277056.chk nprocshared=4 mem=3GB #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 000277056 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 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 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 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 18 20 20 20 12 19 17 20 11 16 24 25 18 26 27 8 9 12 10 14 11 13 11 15 16 17 21 19 22 18 23 17 19 28 29 30 1.8915 1.8972 1.3928 1.454 1.2036 1.3834 1.0095 1.0149 1.3873 1.0091 1.0073 1.4743 1.4339 1.3826 1.4345 1.3853 1.4866 1.3875 1.5207 1.3687 1.4254 1.3962 1.0922 1.4027 1.0919 1.4329 1.089 1.4258 1.409 1.0932 1.0958 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 17 16 16 24 18 18 26 8 8 9 7 7 10 7 7 11 8 8 11 4 4 9 1 1 7 9 9 17 8 8 19 10 10 18 5 5 12 3 3 13 6 6 15 2 2 14 3 3 3 28 28 29 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 24 25 25 26 27 27 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 7 16 16 17 21 21 19 22 22 18 23 23 12 17 17 13 16 16 15 19 19 14 18 18 28 29 30 29 30 30 113.4219 120.9713 116.8145 114.7894 121.2408 118.9159 114.9303 108.3803 132.4132 119.2063 108.3075 132.0971 119.5954 109.9296 122.1394 127.931 108.9393 122.8921 128.1685 128.9229 126.6337 104.4433 124.7255 115.1043 120.1624 117.9842 121.3384 120.6746 118.0871 122.1342 119.7787 117.7224 121.3109 120.9653 120.5696 120.6544 118.7076 120.9422 117.0628 121.7996 120.6511 120.2139 119.0692 120.7766 116.5874 122.6331 110.0985 102.1232 110.2963 111.0724 111.2642 111.6366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 20 20 17 17 17 24 24 25 25 26 26 27 27 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 1 1 7 7 9 9 21 21 8 8 22 22 10 10 23 23 5 5 12 12 6 6 15 15 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 20 20 20 16 16 16 16 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 17 17 17 17 19 19 19 19 13 16 28 29 30 12 17 12 17 15 19 15 19 10 14 10 14 11 13 11 13 1 16 1 16 11 15 11 15 19 22 19 22 4 10 4 10 17 21 17 21 4 9 4 9 18 23 18 23 5 17 5 17 3 16 3 16 2 18 2 18 6 19 6 19 3 13 3 13 2 14 2 14 81.5807 -103.4107 -62.7928 179.1601 60.3743 21.3863 -161.6601 169.738 -13.3083 166.8183 -16.159 12.8832 -170.0941 0.0274 -179.9438 -179.7792 0.2497 0.0159 -179.9195 179.8523 -0.0832 -1.0327 -179.9612 179.1776 0.2492 -0.0589 179.8624 179.9165 -0.1623 -179.7926 0.1768 0.2389 -179.7917 179.8457 -0.0497 -0.2236 179.881 -0.0732 179.3229 -179.9963 -0.6001 -179.8321 0.0664 0.252 -179.8495 0.0874 179.6615 179.9927 -0.4333 -2.2732 -179.2854 176.7543 -0.2579 174.832 0.0625 -4.5684 -179.3378 -179.6255 -0.2622 0.4044 179.7677 176.9575 -0.0989 -2.6181 -179.6745 8.1275 -176.9098 -174.8629 0.0998 2.5106 -176.8776 179.5802 0.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8531 LenP2D= 28085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00596 0.00918 0.01000 0.01430 0.01471 0.01618 0.01659 0.01727 0.01764 0.01782 0.01821 0.01852 0.01877 0.01919 0.01943 0.01953 0.02018 0.02077 0.02102 0.02155 0.02179 0.02204 0.02251 0.02325 0.04380 0.10034 0.10543 0.14830 0.15882 0.15963 0.15998 0.16001 0.16004 0.16017 0.16072 0.16396 0.16496 0.18495 0.19045 0.22795 0.23403 0.23751 0.24110 0.24827 0.24990 0.25000 0.25000 0.25001 0.25020 0.25152 0.25197 0.26694 0.28858 0.29344 0.31291 0.32349 0.34164 0.34499 0.34537 0.34601 0.34664 0.34899 0.34992 0.35902 0.38302 0.38789 0.39433 0.41163 0.41990 0.43872 0.44786 0.45369 0.45964 0.46123 0.46277 0.46810 0.46939 0.47097 0.47907 0.49210 0.49851 0.51855 0.54620 0.96795 RFO step: Lambda=-6.90318437D-07. 1 2 3 0.00123067 0.00000196 0.00000000 0.00000205 0.00000106 0.00000106 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 R28 R29 R30 R31 R32 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 A45 A46 A47 A48 A49 A50 A51 A52 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.72789 3.72321 2.66259 2.76813 2.39440 2.60283 1.92218 1.92297 2.61966 1.92264 1.91904 2.81471 2.70955 2.65063 2.70112 2.65842 2.80654 2.66079 2.84766 2.63034 2.70465 2.64871 2.06665 2.67189 2.06198 2.70990 2.07134 2.72352 2.69579 2.09119 2.07806 2.09140 2.04147 2.10888 2.06517 2.10908 2.10273 2.10216 2.07828 1.88588 2.34231 2.05500 1.88540 2.32778 2.07001 1.91281 2.14210 2.22828 1.90555 2.14267 2.23497 2.22986 2.21819 1.83514 2.12598 2.03667 2.12053 2.06693 2.07790 2.13836 2.07009 2.12815 2.08495 2.08829 2.09543 2.09947 2.15670 2.05983 2.06665 2.19936 1.96866 2.11517 2.10583 2.13757 2.03978 2.05832 2.06934 2.15553 1.93663 1.84005 1.93606 1.91845 1.91390 1.91765 0.00448 -3.13853 -1.07310 3.13386 1.05888 0.00770 -3.13416 3.13815 -0.00371 3.14085 -0.00082 -0.00646 3.13505 -0.00028 3.14148 -3.14147 0.00029 0.00024 -3.14122 3.14150 0.00005 -0.00057 3.14138 3.14145 0.00022 0.00022 -3.14121 -3.14152 0.00024 3.14068 -0.00082 -0.00073 3.14096 -3.14076 -0.00010 0.00068 3.14134 -0.00084 3.13955 3.14092 -0.00188 3.14059 -0.00007 -0.00118 3.14134 0.00059 -3.14134 -3.14080 0.00046 0.00037 -3.14096 -3.14156 0.00029 3.14143 0.00137 0.00108 -3.13897 -3.14120 0.00042 0.00030 -3.14126 3.14064 -0.00088 -0.00062 3.14105 0.00048 3.14072 -3.14136 -0.00112 0.00050 -3.14112 -3.14118 0.00039 0.00001 0.00001 0.00021 0.00012 -0.00007 0.00001 0.00005 0.00010 0.00003 0.00004 0.00007 -0.00005 0.00017 -0.00014 0.00002 0.00002 -0.00011 0.00001 0.00002 -0.00007 0.00001 -0.00008 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 -0.00012 -0.00002 0.00001 0.00000 -0.00005 -0.00005 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00006 0.00008 -0.00002 0.00002 -0.00001 0.00002 -0.00006 0.00004 0.00007 -0.00013 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00010 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00005 -0.00005 0.00003 0.00003 0.00002 0.00002 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 0.00024 0.00010 0.00017 0.00023 0.00004 0.00016 0.00013 0.00007 0.00002 -0.00018 0.00036 -0.00031 0.00006 -0.00007 -0.00034 -0.00014 -0.00019 -0.00012 0.00026 -0.00035 0.00007 -0.00017 -0.00002 0.00006 -0.00003 0.00018 0.00018 -0.00027 0.00000 -0.00013 -0.00037 0.00002 -0.00032 0.00032 0.00006 -0.00001 -0.00007 -0.00005 0.00010 -0.00005 0.00004 -0.00005 0.00001 -0.00011 -0.00012 0.00023 -0.00008 0.00007 0.00001 -0.00001 -0.00019 0.00020 -0.00017 -0.00015 0.00033 -0.00001 -0.00018 0.00018 -0.00014 -0.00006 0.00020 0.00005 -0.00025 0.00020 0.00026 0.00031 -0.00057 -0.00018 -0.00024 0.00042 0.00018 0.00009 -0.00027 -0.00002 -0.00026 0.00028 0.00007 -0.00032 -0.00029 -0.00018 0.00022 0.00048 0.00073 0.00116 0.00199 0.00235 0.00211 -0.00141 -0.00120 0.00122 0.00143 0.00077 0.00066 0.00093 0.00082 0.00002 0.00032 -0.00034 -0.00004 -0.00012 -0.00038 0.00017 -0.00009 0.00047 0.00049 0.00008 0.00011 0.00009 0.00026 -0.00016 0.00001 -0.00019 -0.00021 0.00014 0.00012 -0.00030 0.00017 -0.00002 0.00045 0.00016 0.00051 -0.00016 0.00020 0.00031 -0.00016 0.00012 -0.00034 -0.00013 -0.00021 0.00008 0.00000 0.00004 -0.00017 0.00002 -0.00020 0.00022 -0.00024 -0.00015 -0.00061 0.00004 -0.00018 0.00006 -0.00016 -0.00002 0.00009 0.00006 0.00017 -0.00034 0.00006 -0.00014 0.00026 -0.00004 0.00018 -0.00015 0.00007 0.00019 0.00007 0.00041 0.00032 -0.00011 -0.00022 0.00009 0.00012 -0.00008 0.00004 0.00017 -0.00004 0.00030 -0.00014 0.00001 0.00013 -0.00021 0.00016 0.00015 -0.00007 -0.00016 0.00003 -0.00012 -0.00005 -0.00001 -0.00016 0.00007 -0.00049 -0.00017 0.00021 0.00000 -0.00009 0.00015 0.00005 0.00014 -0.00015 0.00024 -0.00002 -0.00022 -0.00004 0.00015 -0.00011 0.00004 0.00006 -0.00010 -0.00002 -0.00018 0.00020 -0.00005 0.00007 -0.00002 0.00011 -0.00018 0.00007 0.00040 -0.00050 0.00011 0.00010 -0.00006 -0.00004 0.00003 0.00001 -0.00004 -0.00009 -0.00010 0.00019 -0.00004 -0.00012 0.00016 0.00006 0.00002 -0.00008 -0.00016 -0.00001 0.00018 0.00019 -0.00011 -0.00008 -0.00073 0.00028 0.00028 -0.00012 0.00021 0.00008 -0.00264 -0.00242 0.00182 0.00218 0.00177 -0.00238 -0.00233 0.00129 0.00134 0.00076 0.00090 0.00196 0.00210 0.00012 0.00024 -0.00047 -0.00035 -0.00031 -0.00073 0.00017 -0.00025 0.00045 0.00027 -0.00019 -0.00036 0.00011 0.00029 0.00001 0.00019 -0.00021 -0.00032 -0.00008 -0.00020 -0.00060 0.00037 -0.00015 0.00081 0.00070 0.00081 0.00020 0.00031 0.00066 -0.00029 0.00048 -0.00048 -0.00018 -0.00025 0.00003 -0.00004 0.00039 0.00034 0.00055 0.00050 -0.00031 -0.00054 -0.00042 -0.00065 -0.00013 -0.00003 -0.00001 0.00009 0.00020 0.00007 0.00027 0.00014 -0.00029 -0.00009 -0.00025 -0.00004 0.00000 -0.00010 0.00014 0.00004 0.00022 0.00016 0.00065 0.00042 0.00006 0.00002 0.00013 0.00028 0.00006 0.00011 0.00019 -0.00022 0.00066 -0.00044 0.00007 0.00006 -0.00055 0.00002 -0.00004 -0.00020 0.00011 -0.00032 -0.00006 -0.00022 -0.00002 -0.00010 0.00004 -0.00031 0.00000 -0.00006 0.00000 -0.00022 -0.00021 0.00007 -0.00019 0.00017 0.00030 -0.00002 -0.00027 -0.00009 0.00025 -0.00016 0.00009 0.00001 -0.00010 -0.00013 -0.00030 0.00043 -0.00013 0.00014 -0.00001 0.00009 -0.00036 0.00027 0.00022 -0.00065 0.00043 0.00010 -0.00024 0.00014 -0.00011 -0.00006 0.00016 -0.00004 -0.00035 0.00039 0.00022 0.00019 -0.00041 -0.00012 -0.00022 0.00034 0.00002 0.00007 -0.00009 0.00017 -0.00037 0.00020 -0.00067 -0.00003 -0.00001 -0.00030 0.00043 0.00056 -0.00191 -0.00126 0.00380 0.00454 0.00389 -0.00379 -0.00353 0.00251 0.00277 0.00153 0.00155 0.00289 0.00292 0.00014 0.00056 -0.00081 -0.00039 -0.00043 -0.00111 0.00034 -0.00035 0.00091 0.00076 -0.00010 -0.00025 0.00020 0.00055 -0.00015 0.00020 -0.00040 -0.00054 0.00006 -0.00008 -0.00090 0.00053 -0.00017 0.00126 0.00086 0.00132 0.00004 0.00050 0.00097 -0.00045 0.00060 -0.00082 -0.00031 -0.00046 0.00011 -0.00004 0.00043 0.00017 0.00057 0.00031 -0.00009 -0.00078 -0.00057 -0.00126 -0.00009 -0.00021 0.00004 -0.00007 0.00018 0.00015 0.00033 0.00031 -0.00063 -0.00002 -0.00039 0.00022 -0.00004 0.00008 -0.00002 0.00010 3.72810 3.72337 2.66324 2.76855 2.39446 2.60284 1.92231 1.92325 2.61972 1.92275 1.91923 2.81449 2.71021 2.65018 2.70119 2.65848 2.80599 2.66081 2.84762 2.63014 2.70476 2.64839 2.06660 2.67167 2.06195 2.70980 2.07137 2.72321 2.69579 2.09113 2.07806 2.09118 2.04125 2.10895 2.06498 2.10925 2.10304 2.10214 2.07800 1.88579 2.34256 2.05483 1.88548 2.32779 2.06992 1.91268 2.14180 2.22871 1.90542 2.14281 2.23496 2.22995 2.21783 1.83541 2.12621 2.03602 2.12096 2.06702 2.07766 2.13851 2.06998 2.12809 2.08511 2.08825 2.09508 2.09986 2.15692 2.06002 2.06624 2.19924 1.96844 2.11551 2.10585 2.13765 2.03969 2.05849 2.06896 2.15573 1.93596 1.84002 1.93605 1.91815 1.91433 1.91821 0.00258 -3.13980 -1.06930 3.13839 1.06277 0.00391 -3.13769 3.14065 -0.00094 -3.14081 0.00073 -0.00357 3.13797 -0.00014 -3.14114 3.14091 -0.00009 -0.00019 3.14086 -3.14134 -0.00030 0.00034 -3.14104 3.14135 -0.00003 0.00042 -3.14066 3.14152 0.00045 3.14028 -0.00136 -0.00067 3.14088 3.14153 0.00043 0.00051 -3.14058 0.00002 3.14087 3.14096 -0.00137 3.14157 -0.00052 -0.00058 3.14052 0.00027 3.14138 -3.14069 0.00041 0.00080 -3.14079 -3.14099 0.00060 3.14134 0.00059 0.00052 -3.14024 -3.14129 0.00021 0.00035 -3.14134 3.14082 -0.00072 -0.00029 3.14136 -0.00015 3.14070 3.14144 -0.00089 0.00045 -3.14105 -3.14119 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000043 0.006607 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320909e-06 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 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 18 20 20 20 12 19 17 20 11 16 24 25 18 26 27 8 9 12 10 14 11 13 11 15 16 17 21 19 22 18 23 17 19 28 29 30 1.9727 1.9702 1.409 1.4648 1.2671 1.3774 1.0172 1.0176 1.3863 1.0174 1.0155 1.4895 1.4338 1.4027 1.4294 1.4068 1.4852 1.408 1.5069 1.3919 1.4312 1.4016 1.0936 1.4139 1.0912 1.434 1.0961 1.4412 1.4265 1.1066 1.0997 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001 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 A45 A46 A47 A48 A49 A50 A51 A52 17 16 16 24 18 18 26 8 8 9 7 7 10 7 7 11 8 8 11 4 4 9 1 1 7 9 9 17 8 8 19 10 10 18 5 5 12 3 3 13 6 6 15 2 2 14 3 3 3 28 28 29 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 24 25 25 26 27 27 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 7 16 16 17 21 21 19 22 22 18 23 23 12 17 17 13 16 16 15 19 19 14 18 18 28 29 30 29 30 30 116.9675 120.8301 118.3254 120.8414 120.4778 120.445 119.0765 108.0531 134.2043 117.7426 108.0252 133.3717 118.6031 109.5959 122.7332 127.6709 109.1801 122.7659 128.0541 127.7613 127.0929 105.1457 121.8099 116.6928 121.4973 118.4261 119.0547 122.5191 118.6073 121.934 119.4588 119.6501 120.0593 120.2907 123.5699 118.0196 118.4105 126.0139 112.7958 121.1903 120.655 122.474 116.871 117.9331 118.5642 123.5027 110.9606 105.4274 110.9282 109.919 109.6584 109.8731 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 20 20 17 17 17 24 24 25 25 26 26 27 27 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 1 1 7 7 9 9 21 21 8 8 22 22 10 10 23 23 5 5 12 12 6 6 15 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 17 17 20 20 20 16 16 16 16 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 17 17 17 17 19 19 19 13 16 28 29 30 12 17 12 17 15 19 15 19 10 14 10 14 11 13 11 13 1 16 1 16 11 15 11 15 19 22 19 22 4 10 4 10 17 21 17 21 4 9 4 9 18 23 18 23 5 17 5 17 3 16 3 16 2 18 2 18 6 19 6 19 3 13 3 13 2 14 2 0.257 -179.8248 -61.4844 179.5567 60.6694 0.441 -179.5739 179.8025 -0.2125 -180.0425 -0.0471 -0.3702 179.6252 -0.016 -180.0062 180.007 0.0168 0.0135 180.0215 -180.0052 0.0028 -0.0327 -180.0121 179.992 0.0127 0.0124 -179.9779 180.0042 0.014 179.9476 -0.047 -0.0418 179.9636 180.0476 -0.0059 0.039 -180.0145 -0.0482 179.8829 179.9614 -0.1075 179.9427 -0.0042 -0.0676 179.9854 0.0336 180.0145 -179.9547 0.0262 0.0214 -179.9635 -179.9982 0.0169 179.9905 0.0786 0.062 -179.85 -179.9775 0.024 0.0173 -179.9812 179.9455 -0.0501 -0.0354 179.9689 0.0275 179.9502 180.0133 -0.0639 0.0284 -179.9732 -179.9761 -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|-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 0 0 0 0 387.9699999999998 AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673218 0.000000 5.203072 9.654033 0.000000 6.470327 7.042890 5.468703 0.000000 2.978093 8.371512 2.770604 6.569957 0.000000 7.167785 2.998512 9.666698 5.479201 9.227807 0.000000 2.910164 5.491375 4.194437 3.560874 3.696545 5.648201 0.000000 3.485880 4.158076 5.642480 3.564975 5.046401 4.200925 1.474289 0.000000 4.225986 6.508556 3.671487 2.430395 4.180897 6.039542 1.433912 2.358561 0.000000 4.878752 4.649938 6.036852 2.438314 6.042497 3.672968 2.357977 1.434529 2.377042 0.000000 5.291138 6.154312 5.002265 1.203561 5.652654 5.043221 2.391515 2.405523 1.486611 1.520716 0.000000 1.891513 6.117647 3.704066 4.802551 2.439553 6.789426 1.382635 2.614363 2.429527 3.720528 3.690927 0.000000 4.734195 7.841819 2.426671 3.099733 3.723367 7.411097 2.469439 3.684919 1.387515 3.739228 2.582854 2.846888 0.000000 3.445248 2.879264 6.779618 4.814780 5.712187 3.722976 2.613625 1.385328 3.722588 2.437200 3.716091 3.335557 5.005514 0.000000 5.919774 4.174214 7.387419 3.086647 7.366622 2.450406 3.670325 2.462429 3.717712 1.368658 2.599661 4.992751 5.049317 2.862502 0.000000 2.810228 7.541751 2.404069 5.195588 1.383423 8.066575 2.433912 3.867085 2.798589 4.732155 4.271383 1.425402 2.465789 4.738614 6.079483 0.000000 4.155169 8.277076 1.392756 4.471665 2.440917 8.305711 2.805518 4.253509 2.385898 4.708588 3.811456 2.452965 1.396178 5.399428 6.071668 1.425784 0.000000 5.887586 2.824438 8.312428 4.496289 7.848610 1.387288 4.263287 2.814972 4.720361 2.398108 3.862860 5.409926 6.103692 2.466670 1.432872 6.680402 6.943334 0.000000 4.797749 1.897177 8.018685 5.161926 7.106597 2.424306 3.826379 2.390900 4.687681 2.754226 4.257353 4.708249 6.051118 1.402683 2.449561 6.089515 6.629657 1.409024 0.000000 6.012795 10.422622 1.453979 5.979229 3.518202 10.348635 5.018471 6.423035 4.413706 6.737175 5.636435 4.575884 3.158266 7.570165 8.056476 3.322512 2.379858 9.023745 8.779754 0.000000 5.825933 8.660088 2.682984 2.954790 4.606169 7.910364 3.463966 4.522411 2.166654 4.279815 2.879406 3.939027 1.092187 5.889131 5.476016 3.455801 2.167502 6.677500 6.814208 3.180382 0.000000 2.733457 2.994522 6.882347 5.732891 5.383160 4.586868 2.959315 2.172686 4.286682 3.445436 4.577812 3.217722 5.428344 1.091907 3.954161 4.635864 5.551989 3.445471 2.163589 7.689574 6.409835 0.000000 6.937003 5.025261 7.876067 2.929695 8.167451 2.713316 4.500406 3.452790 4.248400 2.146687 2.886573 5.867173 5.466225 3.951454 1.088995 6.833636 6.633606 2.201074 3.443701 8.482377 5.692634 5.043135 0.000000 2.536464 8.159459 3.737688 7.220017 1.009459 9.329631 4.048140 5.243847 4.794139 6.395546 6.216867 2.680052 4.541068 5.682026 7.660704 2.090497 3.344405 7.972889 7.082403 4.512013 5.485327 5.176120 8.541144 0.000000 3.975351 9.350560 2.380620 7.011922 1.014945 10.093597 4.481469 5.893776 4.723620 6.777971 6.209602 3.331659 3.989544 6.650851 8.128756 2.052014 2.599670 8.708031 8.035007 3.063261 4.699307 6.368701 8.864478 1.705366 0.000000 7.442184 2.536587 10.377915 6.429344 9.725557 1.009121 6.266373 4.793706 6.811596 4.487239 5.920823 7.300442 8.195917 4.056075 3.363126 8.638364 9.001992 2.096428 2.659289 11.101158 8.760826 4.748549 3.703955 9.731706 10.628089 0.000000 7.957658 3.985738 10.021754 5.401689 9.832343 1.007283 6.172945 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AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717622 0.000000 5.269925 9.786336 0.000000 6.574290 7.174688 5.575559 0.000000 3.139797 8.541197 2.635484 6.608572 0.000000 7.284722 3.163048 9.791186 5.504200 9.382318 0.000000 2.962438 5.573781 4.252512 3.612826 3.748622 5.718965 0.000000 3.533783 4.232917 5.718574 3.617235 5.129176 4.261517 1.489481 0.000000 4.283356 6.592509 3.750555 2.473023 4.194318 6.081824 1.433832 2.366031 0.000000 4.922275 4.738300 6.113743 2.485830 6.092235 3.711621 2.362044 1.429373 2.376124 0.000000 5.334537 6.228280 5.090199 1.267062 5.668439 5.053797 2.385361 2.393578 1.485157 1.506918 0.000000 1.972713 6.235455 3.696078 4.854845 2.475007 6.908548 1.402651 2.664446 2.428106 3.749461 3.695137 0.000000 4.819893 7.948987 2.504434 3.123589 3.708290 7.467164 2.494341 3.717728 1.408027 3.755559 2.596945 2.848695 0.000000 3.513037 2.913908 6.883473 4.874207 5.858002 3.771687 2.659974 1.406775 3.755218 2.438735 3.717004 3.433551 5.068189 0.000000 5.978895 4.261285 7.487865 3.130242 7.446564 2.450571 3.698675 2.476705 3.738655 1.391914 2.606539 5.050197 5.084290 2.856898 0.000000 2.911466 7.665584 2.374004 5.247667 1.377357 8.182165 2.472564 3.924868 2.818282 4.768963 4.291083 1.431238 2.476696 4.841085 6.142056 0.000000 4.266178 8.405620 1.408980 4.506383 2.416467 8.398022 2.850678 4.310385 2.413719 4.742494 3.833647 2.467469 1.401637 5.495653 6.127031 1.441223 0.000000 5.990849 2.933371 8.445424 4.549393 7.997908 1.386266 4.336081 2.875254 4.773295 2.443094 3.885976 5.525148 6.174209 2.502167 1.434017 6.796620 7.045268 0.000000 4.877783 1.970239 8.131010 5.213267 7.258824 2.465838 3.879717 2.425462 4.723452 2.768088 4.261018 4.812982 6.112546 1.413905 2.437351 6.196977 6.725727 1.426548 0.000000 6.633828 10.743148 1.464831 5.546369 4.099507 10.361405 5.174392 6.547984 4.307974 6.651882 5.392024 4.914033 2.902489 7.831720 7.956303 3.723523 2.450074 9.076466 8.968610 0.000000 5.913274 8.733857 2.826387 2.912326 4.606898 7.904380 3.470314 4.522349 2.161989 4.253782 2.855210 3.941548 1.093625 5.916750 5.460860 3.482755 2.192870 6.693857 6.831073 2.636580 0.000000 2.809020 2.980251 6.993281 5.798405 5.565367 4.634586 3.010880 2.189402 4.327047 3.446150 4.582978 3.333963 5.505220 1.091151 3.947551 4.759604 5.668576 3.474813 2.169610 8.092706 6.458701 0.000000 6.995227 5.133725 7.959918 2.935374 8.221825 2.704907 4.516933 3.463224 4.251473 2.160390 2.879663 5.909256 5.475572 3.952763 1.096104 6.876237 6.662637 2.200790 3.442306 8.244435 5.645372 5.043561 0.000000 2.656806 8.317960 3.650261 7.288184 1.017175 9.500244 4.100593 5.328704 4.822866 6.457289 6.250131 2.708932 4.554663 5.825504 7.753961 2.089924 3.352364 8.133373 7.239117 5.112969 5.517340 5.350348 8.616028 0.000000 4.153105 9.528518 2.206723 7.028822 1.017592 10.237873 4.536633 5.976713 4.733474 6.821417 6.217097 3.375178 3.962823 6.800051 8.200717 2.064619 2.565023 8.851665 8.187557 3.591874 4.688911 6.559267 8.904851 1.769582 0.000000 7.553552 2.672645 10.515685 6.476881 9.896942 1.017415 6.343711 4.856246 6.866106 4.533595 5.945604 7.428683 8.268404 4.097069 3.374778 8.766151 9.110509 2.094658 2.688161 11.170801 8.775962 4.784678 3.719043 9.920087 10.796604 0.000000 8.083120 4.170709 10.144044 5.411454 9.974383 1.015512 6.245318 4.856767 6.394815 4.037514 5.195636 7.520138 7.730776 4.591117 2.656256 8.716372 8.779693 2.092764 3.381387 10.583199 8.036380 5.526922 2.478186 10.174053 10.780989 1.752317 0.000000 6.934971 10.718591 2.128394 5.197694 4.625670 10.155134 5.230427 6.517342 4.237183 6.486827 5.167931 5.144732 2.886218 7.836366 7.737026 4.094465 2.766592 8.910327 8.900376 1.106611 2.425280 8.178797 7.949194 5.625676 4.217232 10.994489 10.321523 0.000000 7.311299 11.722251 2.052313 6.634727 4.492434 11.441863 6.149696 7.562171 5.372276 7.730430 6.489200 5.733787 3.975110 8.808518 9.045812 4.425561 3.332446 10.145489 9.987462 1.099660 3.730154 8.997728 9.343979 5.463242 3.769419 12.238281 11.677655 1.806380 0.000000 6.927587 10.707927 2.128077 5.188618 4.622425 10.143838 5.220998 6.507270 4.227550 6.476413 5.157893 5.136851 2.877857 7.826317 7.726383 4.088564 2.760304 8.899355 8.889713 1.106721 2.419168 8.169389 7.938783 5.624339 4.217739 10.983171 10.309253 1.809263 1.805964 0.000000 0.3554017 0.1251603 0.0926188 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8503 LenP2D= 27878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.56D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.877776182576 -824.525143951461 0.352632231115 -824.644689081684 -0.119545130223 -824.987331514084 -0.342642432400 -825.156609401163 -0.169277887079 -825.163322626015 -0.006713224852 -825.169349197656 -0.006026571641 -825.169879894334 -0.000530696678 -825.169950306191 -0.000070411857 -825.169963959387 -0.000013653195 -825.169964493553 -0.000000534166 -825.169964617933 -0.000000124380 -825.169964628901 -0.000000010969 -825.169964631842 -0.000000002941 -825.169964632061 -0.000000000219 -825.169964632121 -0.000000000060 -825.169964632104 0.000000000016 -825.169964632 17 8.045187923433e+02 -4.680863381397e+03 1.667787543483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.61694231e-01 6.64094597e-01 -1.44781056e-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 27 28 29 30 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014803545 0.027337751 -0.000294365 -0.013833872 0.023994200 -0.000411676 0.006615591 0.005771501 0.009976128 0.003747850 -0.090204578 0.000186916 0.013290995 -0.009137916 0.006819167 0.000731652 -0.009139809 0.005400449 -0.008681343 -0.007622864 0.000550141 0.006785686 -0.014635032 0.000159446 -0.007309593 0.001509696 -0.001457392 0.022333003 0.006592771 0.000783824 -0.009816234 0.086972247 -0.000296737 0.013426235 -0.012942834 -0.000062048 0.004291134 -0.002433449 -0.000283502 -0.004395042 0.014141307 0.000347804 -0.015424735 0.003551547 -0.000055611 0.000659934 0.004888567 -0.004168862 -0.006230786 0.002418554 0.005663339 -0.009408402 -0.010906404 -0.004128154 0.008761402 -0.007641014 0.000583262 0.011081691 -0.002178676 0.007175148 0.000306529 -0.001510553 0.000991502 -0.000648515 -0.000502360 0.000049439 -0.001332527 -0.004218658 -0.000083346 -0.007398630 0.007781909 -0.001785536 0.005559042 -0.005184959 -0.000755932 -0.003386643 0.009297406 -0.001550277 -0.000783397 -0.011074205 -0.001335675 -0.000826480 -0.006579067 -0.005840500 0.005915121 -0.002594125 -0.007480928 0.000773879 0.004249047 -0.008696021 0.090204578 0.015395561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.195383582299 -825.195492152629 -0.000108570331 -825.195480444967 0.000011707663 -825.195493723692 -0.000013278725 -825.195494133386 -0.000000409694 -825.195494177650 -0.000000044264 -825.195494200101 -0.000000022451 -825.195494201409 -0.000000001308 -825.195494201475 -0.000000000066 -825.195494201482 -0.000000000007 -825.195494201491 -0.000000000009 -825.195494201 11 8.035704253865e+02 -4.647651868452e+03 1.651793986689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21384 0.78882 1.32421 0.98889 1.34810 0.51006 0.23547 0.54963 0.01706 0.00877 0.02390 1.21364 0.78654 1.14509 1.16497 1.34966 0.35383 0.37378 0.55362 0.01754 0.01722 0.02405 1.13229 0.85943 0.93920 0.90331 1.02071 1.10341 1.31367 0.24733 0.29765 0.48317 1.13254 0.85914 0.97674 0.86337 1.33576 1.05341 0.97316 0.40814 0.22047 0.35428 1.15903 0.83135 0.81444 0.76710 0.98822 0.98144 1.18667 0.21886 0.19920 0.52642 1.15902 0.83138 0.81197 0.76135 0.95614 0.99285 1.20844 0.18582 0.24368 0.54501 1.17432 0.81371 0.75065 0.45062 0.91263 0.91040 0.78768 -0.10114 -0.34058 0.18035 1.17428 0.81378 0.74699 0.44335 0.89218 0.91609 0.81707 -0.11277 -0.21025 0.21645 1.17426 0.81373 0.74106 0.49264 0.91530 0.88720 0.83232 -0.03828 -0.27644 0.23334 1.17433 0.81371 0.74977 0.47605 0.92362 0.90996 0.78253 -0.04969 -0.25442 0.21785 1.17458 0.81364 0.78622 0.33791 0.92451 0.86561 0.69531 0.46709 0.09626 0.18343 1.17440 0.81389 0.72075 0.84417 0.89913 0.76618 0.88780 0.18118 0.02670 0.29837 1.17427 0.81394 0.74266 0.59120 0.92071 0.94117 0.78640 0.17500 0.20241 0.25486 1.17435 0.81392 0.75198 0.54751 0.89356 0.96055 0.77057 0.02326 0.18342 0.21496 1.17429 0.81399 0.74280 0.60376 0.91309 0.93192 0.79374 0.21844 0.21444 0.23861 1.17436 0.81397 0.76468 0.30841 0.89443 0.87586 0.80661 -0.16812 -0.08737 0.16414 1.17435 0.81393 0.76357 0.32045 0.75447 0.93251 0.86983 -0.01231 -0.01288 0.21525 1.17439 0.81403 0.76501 0.29592 0.85392 0.91588 0.79821 -0.07363 -0.41185 0.15579 1.17445 0.81396 0.73286 0.75275 0.83899 0.82414 0.87546 0.20720 0.02228 0.28962 1.17435 0.81431 0.74893 0.68924 0.92206 0.74648 0.96450 0.19481 0.08537 0.18629 0.51057 0.19714 0.51022 0.21879 0.51053 0.21234 0.48720 0.18605 0.48422 0.16795 0.48734 0.18826 0.49379 0.18994 0.51119 0.25797 0.51278 0.24496 0.51116 0.25797 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 27 28 29 30 Br Br O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.008751 0.000061 -0.300164 -0.177009 -0.672729 -0.695646 0.461373 0.302827 0.224873 0.256288 -0.344560 -0.612553 -0.602632 -0.334081 -0.645082 0.453034 0.180840 0.712330 -0.531706 -0.526345 0.292288 0.270988 0.277132 0.326750 0.347825 0.324404 0.316271 0.230839 0.242260 0.230874 0.00000 8.17418049e-01 1.65177217e-01 -1.08889087e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0777 0.4198 -0.0277 2.1198 -87.7524 -133.5975 -139.7573 9.4387 -0.9409 0.6088 32.6167 -13.2284 -19.3882 9.4387 -0.9409 0.6088 114.5268 -133.5185 3.3460 59.6329 -134.7866 -13.5075 44.6405 -69.7459 12.0949 4.4739 -6331.5593 -2850.1731 -249.0504 397.8779 136.7320 316.9458 -193.0841 194.6105 -203.0256 -1508.0724 -1462.6700 -542.6935 -4.6812 70.8354 48.9527 0 -825.1954942 4.909E-9 9.18E-5 24.2496816,-9.8350148,-14.4146669,7.0174475,-0.6995462,0.4526529 C01 [X(C14H10Br2N2O2)] 0.817418 0.1651772 -0.0108889 @ 0.000048141 0.000030391 0.000002767 -0.000022485 -0.000015307 -0.000002628 0.000156456 0.000100515 -0.000005096 -0.000043372 0.000073410 -0.000038239 -0.000087502 -0.000035617 0.000139811 0.000063810 0.000084974 -0.000028092 -0.000034930 0.000298825 0.000069964 0.000102799 -0.000017820 -0.000015892 -0.000030763 -0.000320325 -0.000063450 -0.000140434 -0.000054034 -0.000043095 0.000140862 0.000042048 0.000158790 -0.000134344 -0.000235549 -0.000043964 0.000117248 0.000082525 0.000004207 -0.000086540 -0.000000687 -0.000007630 -0.000009821 0.000050746 -0.000021164 0.000102552 -0.000019305 -0.000077574 -0.000362489 0.000055371 0.000087526 0.000051912 0.000021190 0.000012478 0.000104720 0.000001558 0.000021684 0.000048738 -0.000176536 -0.000169919 -0.000016791 0.000023874 -0.000028692 0.000007158 -0.000007714 0.000002288 0.000032145 -0.000015671 -0.000012677 -0.000007602 0.000062658 -0.000050277 0.000092908 -0.000018712 -0.000043766 -0.000058365 -0.000003681 -0.000020549 -0.000033673 -0.000075154 0.000042106 -0.000017877 0.000039637 0.000041502 0.000001910 -0.000006112 0.000050247 0.000015628 0.000034502 0.000039331 387.9699999999998 AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000277056 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.9699999999998 0 1 AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28602.inp" -scrdir="/scratch/" chk=000277056-Freq.chk nprocshared=4 mem=3GB #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 000277056 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 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 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| 0.000348 0.000103 0.018945 0.003852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.648533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.0919270449 222 510 222 69 69 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 30 30 30 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 0 0 0 0 387.9699999999998 AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717622 0.000000 5.269925 9.786336 0.000000 6.574291 7.174688 5.575559 0.000000 3.139797 8.541197 2.635483 6.608572 0.000000 7.284722 3.163048 9.791186 5.504200 9.382318 0.000000 2.962438 5.573781 4.252512 3.612827 3.748621 5.718965 0.000000 3.533783 4.232916 5.718574 3.617235 5.129176 4.261517 1.489481 0.000000 4.283356 6.592509 3.750555 2.473024 4.194318 6.081824 1.433832 2.366031 0.000000 4.922276 4.738300 6.113743 2.485831 6.092235 3.711621 2.362044 1.429374 2.376124 0.000000 5.334537 6.228279 5.090199 1.267062 5.668439 5.053796 2.385361 2.393578 1.485157 1.506918 0.000000 1.972713 6.235455 3.696078 4.854846 2.475007 6.908548 1.402651 2.664446 2.428106 3.749462 3.695137 0.000000 4.819894 7.948987 2.504435 3.123588 3.708290 7.467164 2.494341 3.717728 1.408027 3.755560 2.596945 2.848696 0.000000 3.513038 2.913908 6.883473 4.874207 5.858003 3.771686 2.659974 1.406775 3.755218 2.438735 3.717004 3.433552 5.068190 0.000000 5.978895 4.261285 7.487865 3.130242 7.446564 2.450571 3.698675 2.476705 3.738655 1.391913 2.606538 5.050197 5.084290 2.856898 0.000000 2.911467 7.665584 2.374003 5.247668 1.377357 8.182165 2.472564 3.924869 2.818282 4.768964 4.291084 1.431238 2.476696 4.841086 6.142056 0.000000 4.266178 8.405620 1.408980 4.506383 2.416467 8.398022 2.850678 4.310384 2.413718 4.742494 3.833646 2.467469 1.401637 5.495653 6.127030 1.441223 0.000000 5.990849 2.933370 8.445424 4.549394 7.997908 1.386265 4.336081 2.875254 4.773295 2.443093 3.885976 5.525148 6.174209 2.502167 1.434017 6.796620 7.045267 0.000000 4.877783 1.970239 8.131010 5.213268 7.258825 2.465838 3.879717 2.425462 4.723453 2.768088 4.261019 4.812982 6.112546 1.413904 2.437352 6.196978 6.725727 1.426548 0.000000 6.633829 10.743148 1.464832 5.546369 4.099508 10.361406 5.174392 6.547985 4.307974 6.651883 5.392024 4.914033 2.902489 7.831720 7.956303 3.723523 2.450075 9.076467 8.968610 0.000000 5.913275 8.733857 2.826387 2.912325 4.606899 7.904380 3.470314 4.522349 2.161989 4.253782 2.855210 3.941548 1.093625 5.916750 5.460859 3.482755 2.192871 6.693857 6.831074 2.636580 0.000000 2.809020 2.980251 6.993281 5.798405 5.565367 4.634586 3.010880 2.189402 4.327047 3.446150 4.582978 3.333963 5.505221 1.091151 3.947551 4.759604 5.668575 3.474813 2.169610 8.092707 6.458701 0.000000 6.995227 5.133725 7.959918 2.935374 8.221825 2.704907 4.516933 3.463224 4.251474 2.160390 2.879663 5.909257 5.475571 3.952762 1.096105 6.876237 6.662636 2.200790 3.442307 8.244435 5.645371 5.043561 0.000000 2.656806 8.317960 3.650261 7.288184 1.017176 9.500244 4.100593 5.328704 4.822866 6.457289 6.250131 2.708932 4.554663 5.825504 7.753961 2.089924 3.352365 8.133373 7.239117 5.112969 5.517341 5.350348 8.616028 0.000000 4.153106 9.528519 2.206723 7.028822 1.017592 10.237873 4.536633 5.976713 4.733474 6.821417 6.217098 3.375178 3.962824 6.800052 8.200716 2.064619 2.565023 8.851665 8.187558 3.591874 4.688911 6.559267 8.904851 1.769583 0.000000 7.553551 2.672644 10.515684 6.476881 9.896941 1.017414 6.343711 4.856245 6.866106 4.533594 5.945604 7.428683 8.268403 4.097068 3.374778 8.766151 9.110508 2.094658 2.688160 11.170801 8.775961 4.784677 3.719043 9.920086 10.796604 0.000000 8.083120 4.170709 10.144044 5.411454 9.974383 1.015512 6.245318 4.856767 6.394815 4.037513 5.195636 7.520138 7.730775 4.591116 2.656257 8.716372 8.779692 2.092763 3.381386 10.583198 8.036379 5.526922 2.478186 10.174053 10.780989 1.752317 0.000000 6.934971 10.718590 2.128394 5.197694 4.625670 10.155133 5.230427 6.517342 4.237183 6.486827 5.167931 5.144732 2.886217 7.836366 7.737026 4.094464 2.766592 8.910326 8.900376 1.106610 2.425280 8.178797 7.949194 5.625676 4.217231 10.994489 10.321522 0.000000 7.311300 11.722252 2.052314 6.634727 4.492435 11.441863 6.149697 7.562172 5.372276 7.730431 6.489200 5.733787 3.975111 8.808519 9.045812 4.425561 3.332447 10.145490 9.987463 1.099660 3.730155 8.997729 9.343979 5.463243 3.769419 12.238281 11.677655 1.806380 0.000000 6.927587 10.707926 2.128077 5.188618 4.622425 10.143838 5.220997 6.507270 4.227550 6.476414 5.157893 5.136851 2.877857 7.826317 7.726382 4.088563 2.760304 8.899355 8.889714 1.106720 2.419168 8.169389 7.938783 5.624339 4.217738 10.983170 10.309253 1.809262 1.805963 0.000000 C14H10Br2N2O2 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 0 0 0 0 387.9699999999998 AuxInfo=1/0/N:20,14,15,13,8,10,9,19,18,17,7,12,16,11,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:30BrBrOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s4s9s10;s1s7;s9;s8;s10;s5s12;s3s13s16;s6s15;s2s14s18;s3;s13;s14;s15;s5;s5;s6;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3554017 0.1251603 0.0926188 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= 9591 NPrTT= 48625 LenC2= 8503 LenP2D= 27878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.56D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.917421376474 -824.878073350499 0.039348025975 -824.203937684480 0.674135666019 -825.031254719130 -0.827317034650 -825.016157185893 0.015097533237 -825.145645072798 -0.129487886905 -825.192656753957 -0.047011681159 -825.193638359279 -0.000981605322 -825.195272342319 -0.001633983040 -825.195426920443 -0.000154578124 -825.195454890907 -0.000027970464 -825.195465366171 -0.000010475264 -825.195472109837 -0.000006743666 -825.195479169588 -0.000007059752 -825.195479954072 -0.000000784484 -825.195480020976 -0.000000066904 -825.195480027119 -0.000000006143 -825.195480028259 -0.000000001140 -825.195480028427 -0.000000000168 -825.195480028475 -0.000000000048 -825.195480028461 0.000000000014 -825.195480028 21 8.035704867271e+02 -4.647651916176e+03 1.651794022376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082039. IVT= 169486 IEndB= 169486 NGot= 402653184 MDV= 96115818 LenX= 96115818 LenY= 96066093 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921803. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 1.31D+03 2.49D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 4.10D+02 3.66D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 2.16D+00 1.66D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 2.00D-03 5.39D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 5.47D-07 6.59D-05. 21 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 5.36D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 8.29D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.763 -14.596 266.387 -0.003 0.004 78.393 751.674 -84.385 683.569 -0.016 -0.142 117.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.200S 2018-03-21T01:09:51.000+01:00 -18.80993 -18.74915 -14.02687 -14.02261 -9.98081 -9.97930 -9.97598 -9.97373 -9.96814 -9.96286 -9.96244 -9.93581 -9.92278 -9.92163 -9.91983 -9.91886 -9.91589 -9.91166 -0.98467 -0.93869 -0.86652 -0.86149 -0.81422 -0.78292 -0.76594 -0.75522 -0.71973 -0.69020 -0.67696 -0.67489 -0.63824 -0.60803 -0.57796 -0.55770 -0.54415 -0.51848 -0.49782 -0.49392 -0.48515 -0.47716 -0.44769 -0.43230 -0.42782 -0.42614 -0.40773 -0.39960 -0.39675 -0.39145 -0.38887 -0.37281 -0.36666 -0.36289 -0.35362 -0.34734 -0.32616 -0.31742 -0.31306 -0.30590 -0.29502 -0.28227 -0.27628 -0.26913 -0.26622 -0.26512 -0.22779 -0.22236 -0.20022 -0.19434 -0.17032 -0.10779 -0.06004 -0.05925 -0.04990 -0.03477 0.00209 0.01834 0.02225 0.02678 0.03347 0.04408 0.04502 0.05612 0.06061 0.07480 0.08001 0.09431 0.10755 0.11043 0.11747 0.12660 0.12808 0.13710 0.14792 0.15848 0.16166 0.16916 0.17103 0.18457 0.18515 0.19516 0.21055 0.21720 0.22099 0.23338 0.24480 0.24894 0.26420 0.26632 0.27470 0.28185 0.28935 0.29137 0.30208 0.30625 0.31374 0.31404 0.32382 0.32416 0.33378 0.35047 0.35706 0.35724 0.36408 0.36958 0.37768 0.37803 0.38306 0.38919 0.39247 0.39616 0.40217 0.40286 0.40578 0.41534 0.42523 0.43972 0.44510 0.44745 0.45351 0.46503 0.46665 0.47438 0.47925 0.48190 0.49082 0.51142 0.52043 0.52146 0.53524 0.54336 0.56377 0.56775 0.57399 0.57984 0.59725 0.62120 0.63179 0.63844 0.66301 0.68255 0.70797 0.72486 0.74788 0.75524 0.77842 0.79787 0.80504 0.81936 0.83271 0.83841 0.85641 0.87605 0.89537 0.90538 0.93049 0.94184 0.95335 0.97993 1.00503 1.03232 1.04132 1.04649 1.05238 1.05565 1.06552 1.09053 1.12109 1.13645 1.15886 1.16811 1.18194 1.21545 1.22431 1.22786 1.31141 1.32909 1.37803 1.38271 1.44553 1.49311 1.71868 1.78737 7.80372 8.61761 22.23341 22.43406 22.50117 22.51418 22.57071 22.59990 22.61665 22.63589 22.69335 22.71651 22.72812 22.75105 22.80558 22.82177 31.48880 31.49666 41.54686 41.56549 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 27 28 29 30 Br Br O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.008784 0.000159 -0.300174 -0.177045 -0.672732 -0.695590 0.461539 0.302688 0.224926 0.256436 -0.344450 -0.612769 -0.602595 -0.334102 -0.645225 0.453096 0.180898 0.712239 -0.531713 -0.526299 0.292234 0.270979 0.277134 0.326742 0.347828 0.324381 0.316269 0.230823 0.242243 0.230865 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 17 18 19 20 Br Br O O N N C C C C C C C C C C C C C C -0.008784 0.000159 -0.300174 -0.177045 0.001838 -0.054941 0.461539 0.302688 0.224926 0.256436 -0.344450 -0.612769 -0.310362 -0.063123 -0.368092 0.453096 0.180898 0.712239 -0.531713 0.177632 0.00000 7.97559924e-01 -2.43171182e-01 3.52577756e-04 3.87763206e+02 -1.45957991e+01 2.66387332e+02 -3.11098266e-03 3.91417078e-03 7.83932844e+01 -1.9715 -1.3231 0.0002 0.0004 0.0005 3.6997 29.8373 61.0944 71.2851 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 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|A|A|A|A|A|A|A|A|A|A|A|A 29.8328 61.0838 71.2814 75.1755 99.8478 124.7252 154.8881 158.5680 162.6326 204.4369 217.9324 228.1992 241.2043 245.9591 284.2038 286.2787 313.8372 314.3952 344.1078 405.5888 418.3696 429.9009 457.1728 458.7464 465.2235 475.6971 518.2442 522.3496 544.1164 561.4965 591.1312 608.8238 671.7838 680.1113 687.1226 735.3304 762.2305 778.0989 778.6072 806.0657 839.6536 885.9380 896.9349 918.4239 948.0653 986.8808 1021.7534 1043.2061 1063.6358 1100.5479 1118.6736 1152.5931 1165.7235 1183.3521 1216.5288 1251.3341 1287.0926 1315.8259 1377.9358 1399.3440 1423.2738 1448.8027 1465.7540 1475.3231 1482.4300 1490.2282 1492.5634 1559.5407 1569.3618 1591.6685 1604.4523 1625.1115 1628.8294 1644.9292 2969.1404 3059.6654 3129.9309 3135.8526 3163.4107 3186.8499 3536.9037 3549.0193 3685.2135 3695.9351 10.3184 5.4641 4.0634 22.2215 9.7658 4.8986 5.2029 12.4879 3.9302 4.9289 14.9467 1.3838 4.9642 7.2585 3.4689 8.1889 5.8169 5.6736 3.8584 1.9089 1.7945 2.7776 1.2132 4.2724 5.1567 1.3709 3.2509 6.3929 1.1811 5.6530 6.5259 4.9807 6.1978 7.6744 8.1551 5.3990 7.0930 7.0313 5.2922 2.9634 5.2729 1.5168 1.5079 2.0436 7.7995 4.8196 2.0817 1.6334 2.8149 3.4445 1.2572 1.9342 2.1390 2.4718 3.5788 1.2519 3.3599 3.8563 6.0164 3.6090 3.0956 1.5433 1.0485 1.0866 6.2616 4.6563 5.8849 5.0491 7.1246 5.8041 2.1135 1.8159 2.6001 3.3565 1.0324 1.1044 1.1005 1.0922 1.0917 1.0922 1.0443 1.0456 1.1047 1.1034 0.0054 0.0120 0.0122 0.0740 0.0574 0.0449 0.0735 0.1850 0.0612 0.1214 0.4183 0.0425 0.1702 0.2587 0.1651 0.3954 0.3376 0.3304 0.2692 0.1850 0.1851 0.3024 0.1494 0.5297 0.6576 0.1828 0.5144 1.0277 0.2060 1.0501 1.3436 1.0877 1.6480 2.0915 2.2685 1.7200 2.4280 2.5082 1.8903 1.1344 2.1903 0.7014 0.7147 1.0156 4.1304 2.7656 1.2805 1.0473 1.8763 2.4581 0.9269 1.5139 1.7126 2.0394 3.1206 1.1550 3.2794 3.9339 6.7304 4.1638 3.6946 1.9086 1.3272 1.3934 8.1075 6.0925 7.7243 7.2353 10.3385 8.6635 3.2056 2.8256 4.0643 5.3510 5.3625 6.0915 6.3521 6.3278 6.4366 6.5356 7.6967 7.7598 8.8397 8.8805 1.1094 6.9799 0.1398 0.5235 0.2567 2.2234 3.6537 0.2236 4.6619 0.8061 1.9676 0.2701 12.0442 0.3068 1.4132 0.7826 1.2915 13.8333 1.5780 53.5674 44.5356 66.4661 132.3578 1.3291 6.9626 133.2374 51.1703 10.9479 96.5058 8.8948 11.4940 39.8819 8.1250 10.7457 3.0934 1.8415 33.1711 37.4713 8.8176 30.3376 11.3172 0.2338 5.7483 44.9962 14.1410 173.0078 0.1555 6.8732 96.9904 6.4732 0.0987 12.3024 67.0009 54.7053 289.1142 18.8026 55.8236 20.9111 109.6409 159.4546 40.8261 24.5633 15.0063 61.6587 216.5683 278.4779 4.2475 34.8759 103.7510 113.1493 498.3880 231.6291 12.1265 188.4618 71.3804 40.2367 24.8369 7.2190 6.8175 0.2294 179.1522 134.1144 59.6730 36.3979 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 0.13 -0.11 -0.01 -0.34 0.00 0.00 -0.48 0.11 0.01 -0.33 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 0.37 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.39 0.00 0.00 0.47 0.11 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