Gaussian 09 GINC-KIMIK2075 CBGUSER 000200609 EM64L-G09RevD.01 4-Nov-2017 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 237.1523031999999 0 1 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24943.inp" -scrdir="/scratch/" chk=000200609.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 000200609 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 19 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 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 1 2 2 2 2 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 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 14 14 15 15 16 16 17 17 18 10 13 11 13 5 9 12 10 23 24 11 25 26 13 27 28 10 11 14 15 16 19 17 20 18 21 18 22 1.3351 1.3814 1.3813 1.3749 1.3867 1.2638 1.3931 1.4442 1.3672 1.0146 1.0099 1.3714 1.0087 1.0086 1.3769 1.0075 1.0076 1.4463 1.4501 1.4099 1.4074 1.3942 1.0907 1.396 1.0904 1.3994 1.0893 1.3975 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 4 10 10 23 11 11 25 13 13 27 4 4 10 2 2 6 3 3 7 5 5 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 3 4 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 13 13 9 12 23 24 24 25 26 26 27 28 28 10 11 11 6 9 9 7 9 9 14 15 15 3 8 8 16 19 19 17 20 20 18 21 21 18 22 22 16 17 17 117.0574 116.7367 120.0848 116.533 121.7017 120.1042 118.1624 121.0014 120.4573 118.5272 120.1072 120.0845 118.8039 129.0389 115.1783 115.782 114.7017 122.1093 123.1888 115.376 122.5268 122.0971 115.6395 123.529 120.6721 125.7616 117.2593 116.9744 119.866 119.8398 120.294 119.9721 119.9302 120.097 118.1831 120.682 121.135 118.0932 120.6666 121.2403 118.3531 118.4339 123.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 13 13 11 11 9 5 5 4 4 23 23 24 24 25 25 26 26 27 27 28 28 4 4 11 11 4 4 10 10 5 5 15 15 5 5 14 14 12 12 19 19 12 12 20 20 14 14 21 21 15 15 22 22 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 13 13 11 11 13 13 5 9 9 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 9 3 8 7 9 2 8 12 10 11 14 15 2 9 2 9 3 9 3 9 2 3 2 3 2 6 2 6 3 7 3 7 16 19 16 19 17 20 17 20 18 21 18 21 18 22 18 22 1 17 1 17 1 16 1 16 179.9114 0.0298 -1.5166 177.6666 179.7504 -0.3806 1.6886 -177.4967 178.5897 -2.9198 177.4232 143.8574 -40.714 179.177 -0.9429 1.2636 -178.8563 178.9322 -0.9375 0.3175 -179.5521 174.6045 -6.1392 6.2029 -174.5409 -178.5756 1.553 1.0796 -178.7918 178.807 -1.3326 -0.8971 178.9633 175.6614 -4.5019 0.0917 179.9283 -175.0579 4.6495 0.15 179.8574 -0.2064 179.8079 179.9577 -0.028 -0.2632 179.7322 -179.9701 0.0253 -179.8693 0.0888 0.1163 -179.9256 -179.8944 0.1475 0.1103 -179.8478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7043 LenP2D= 23204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.56D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.01430 0.01576 0.01735 0.01761 0.01842 0.01869 0.01891 0.01945 0.01996 0.01999 0.02011 0.02044 0.02064 0.02069 0.02076 0.02108 0.02112 0.02119 0.02126 0.02135 0.02138 0.02880 0.05573 0.10438 0.13533 0.15196 0.15998 0.16000 0.16000 0.16002 0.16007 0.16018 0.16079 0.16250 0.21450 0.22329 0.23107 0.23921 0.24627 0.24994 0.25000 0.25005 0.25021 0.25078 0.26095 0.26269 0.32348 0.34706 0.34870 0.34904 0.35022 0.35164 0.37759 0.39951 0.41438 0.42849 0.43432 0.44424 0.44828 0.45552 0.46049 0.46082 0.46272 0.46333 0.46391 0.46456 0.46659 0.47848 0.48089 0.48516 0.49556 0.50490 0.50768 0.51438 0.56436 0.70000 0.82800 RFO step: Lambda=-4.02353884D-07. 1 2 0.00057574 0.00000026 0.00000018 0.00000011 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 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 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 2.66446 2.58457 2.58927 2.57162 2.60192 2.51608 2.60958 2.69572 2.57393 1.97215 1.92675 2.58289 1.92582 1.92191 2.59359 1.92087 1.92095 2.75144 2.74460 2.68832 2.69361 2.66292 2.06881 2.65864 2.06559 2.65692 2.06676 2.66208 2.06786 2.02557 2.02299 2.05518 2.00600 2.01265 2.07242 2.19812 2.06271 2.08246 2.13801 2.07834 2.07880 2.12604 2.22968 2.03837 2.01514 2.07424 2.13297 2.07597 2.06192 2.14031 2.08096 2.02029 2.18188 2.08101 2.22940 2.03177 2.02202 2.11028 2.06996 2.10295 2.10142 2.07564 2.10612 2.06170 2.12457 2.09692 2.07014 2.12352 2.08953 2.07222 2.06915 2.14181 -3.14122 0.00046 -0.00016 -3.14039 3.14139 -0.00013 0.00000 3.14023 -3.13970 0.00253 -3.13974 -3.13477 0.00861 3.14055 -0.00112 -0.00093 3.14058 -3.14048 0.00105 -0.00054 3.14098 -3.14061 0.00219 -0.00135 3.14145 3.14034 -0.00116 -0.00058 3.14110 -3.14060 0.00107 0.00040 -3.14112 -3.14070 0.00090 -0.00078 3.14082 3.14038 -0.00026 0.00063 -3.14001 0.00033 -3.14142 -3.14127 0.00017 -0.00005 -3.14134 3.14058 -0.00071 3.14119 0.00028 -0.00025 -3.14115 -3.14133 -0.00042 -0.00003 3.14087 0.00021 -0.00001 0.00001 0.00003 -0.00005 0.00021 0.00002 0.00011 -0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00006 0.00000 -0.00004 -0.00004 -0.00009 0.00005 -0.00005 0.00003 0.00005 -0.00002 0.00002 -0.00003 -0.00010 -0.00004 -0.00005 -0.00004 0.00003 0.00001 0.00006 0.00021 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00006 -0.00002 0.00008 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00009 -0.00005 0.00000 0.00008 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00012 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00011 0.00014 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00019 -0.00010 0.00007 -0.00049 0.00017 0.00007 -0.00006 0.00051 -0.00052 -0.00033 -0.00016 -0.00118 -0.00124 0.00007 -0.00002 0.00027 0.00018 -0.00009 0.00001 -0.00017 -0.00008 0.00047 -0.00003 0.00001 -0.00049 0.00028 0.00037 0.00011 0.00021 -0.00024 -0.00034 -0.00010 -0.00019 0.00001 -0.00003 0.00007 0.00003 0.00000 -0.00015 -0.00006 -0.00022 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00007 0.00016 0.00009 -0.00003 -0.00005 -0.00004 -0.00006 0.00004 0.00006 0.00011 0.00013 0.00051 0.00000 0.00006 0.00011 -0.00010 0.00031 0.00013 0.00026 -0.00003 -0.00021 -0.00004 0.00005 0.00004 -0.00010 0.00010 -0.00006 -0.00006 -0.00024 0.00013 -0.00016 0.00010 0.00006 -0.00004 0.00003 -0.00004 -0.00015 -0.00006 -0.00013 -0.00008 0.00009 0.00007 0.00008 0.00023 0.00004 -0.00008 0.00004 -0.00039 -0.00010 0.00049 -0.00017 -0.00008 0.00025 0.00009 -0.00016 0.00007 -0.00002 -0.00003 0.00004 0.00006 -0.00011 0.00005 0.00022 -0.00032 0.00011 -0.00009 -0.00009 0.00018 -0.00009 0.00018 -0.00010 0.00000 -0.00005 0.00005 -0.00009 0.00017 -0.00008 -0.00023 0.00011 0.00012 -0.00027 -0.00003 0.00030 0.00012 -0.00005 0.00046 -0.00069 0.00007 0.00009 -0.00048 0.00066 0.00128 0.00008 -0.00010 0.00099 0.00026 0.00024 0.00040 -0.00041 -0.00025 -0.00043 -0.00046 0.00063 0.00061 -0.00050 -0.00150 0.00137 0.00036 -0.00044 -0.00061 -0.00026 -0.00043 0.00040 0.00042 0.00024 0.00026 -0.00019 -0.00014 0.00049 0.00054 0.00027 0.00031 -0.00048 -0.00044 -0.00016 -0.00015 -0.00021 -0.00020 0.00013 0.00014 0.00010 0.00011 0.00008 -0.00020 0.00007 -0.00021 -0.00007 0.00021 -0.00007 0.00021 0.00053 -0.00002 0.00005 0.00008 -0.00011 0.00034 0.00004 0.00021 -0.00002 -0.00012 -0.00006 0.00005 0.00003 -0.00012 0.00006 -0.00008 -0.00008 -0.00023 0.00016 -0.00014 0.00009 0.00008 -0.00005 0.00002 -0.00006 -0.00020 -0.00008 -0.00014 -0.00010 0.00010 0.00006 0.00004 0.00035 0.00002 -0.00008 0.00006 -0.00038 -0.00007 0.00046 -0.00017 -0.00008 0.00025 0.00009 -0.00012 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00008 0.00005 0.00011 -0.00019 0.00008 -0.00010 -0.00008 0.00018 -0.00006 0.00016 -0.00010 0.00001 -0.00009 0.00009 -0.00014 0.00020 -0.00005 -0.00025 0.00012 0.00013 -0.00029 -0.00007 0.00036 -0.00008 -0.00015 0.00053 -0.00118 0.00024 0.00016 -0.00053 0.00117 0.00077 -0.00025 -0.00026 -0.00019 -0.00098 0.00031 0.00038 -0.00014 -0.00007 -0.00052 -0.00045 0.00046 0.00053 -0.00003 -0.00153 0.00138 -0.00013 -0.00016 -0.00023 -0.00015 -0.00022 0.00016 0.00008 0.00015 0.00007 -0.00018 -0.00017 0.00056 0.00057 0.00028 0.00015 -0.00054 -0.00066 -0.00017 -0.00016 -0.00018 -0.00017 0.00013 0.00007 0.00025 0.00020 0.00005 -0.00025 0.00003 -0.00027 -0.00002 0.00028 0.00003 0.00033 2.66499 2.58455 2.58933 2.57171 2.60182 2.51642 2.60962 2.69593 2.57391 1.97203 1.92668 2.58294 1.92585 1.92178 2.59365 1.92079 1.92088 2.75120 2.74476 2.68818 2.69370 2.66300 2.06876 2.65866 2.06554 2.65672 2.06668 2.66194 2.06776 2.02567 2.02305 2.05523 2.00635 2.01267 2.07234 2.19817 2.06233 2.08239 2.13847 2.07818 2.07871 2.12630 2.22977 2.03825 2.01517 2.07423 2.13296 2.07600 2.06196 2.14023 2.08100 2.02040 2.18169 2.08109 2.22930 2.03169 2.02220 2.11023 2.07011 2.10285 2.10143 2.07555 2.10620 2.06155 2.12476 2.09687 2.06990 2.12364 2.08965 2.07193 2.06908 2.14217 -3.14129 0.00031 0.00037 -3.14157 -3.14156 0.00003 -0.00054 3.14139 -3.13893 0.00228 -3.14001 -3.13496 0.00762 3.14086 -0.00074 -0.00107 3.14051 -3.14100 0.00060 -0.00009 3.14151 -3.14064 0.00065 0.00003 3.14132 3.14018 -0.00140 -0.00073 3.14088 -3.14044 0.00115 0.00055 -3.14105 -3.14088 0.00073 -0.00022 3.14139 3.14066 -0.00011 0.00009 -3.14067 0.00015 -3.14158 -3.14145 0.00000 0.00008 -3.14127 3.14084 -0.00051 3.14123 0.00003 -0.00022 -3.14142 -3.14135 -0.00015 0.00000 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000043 0.002248 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 14 14 15 15 16 16 17 17 18 10 13 11 13 5 9 12 10 23 24 11 25 26 13 27 28 10 11 14 15 16 19 17 20 18 21 18 22 1.41 1.3677 1.3702 1.3608 1.3769 1.3315 1.3809 1.4265 1.3621 1.0436 1.0196 1.3668 1.0191 1.017 1.3725 1.0165 1.0165 1.456 1.4524 1.4226 1.4254 1.4092 1.0948 1.4069 1.0931 1.406 1.0937 1.4087 1.0943 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-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 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 10 11 5 4 10 10 23 11 11 25 13 13 27 4 4 10 2 2 6 3 3 7 5 5 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 3 4 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 13 13 9 12 23 24 24 25 26 26 27 28 28 10 11 11 6 9 9 7 9 9 14 15 15 3 8 8 16 19 19 17 20 20 18 21 21 18 22 22 16 17 17 116.0567 115.9086 117.7533 114.9353 115.3161 118.7412 125.9427 118.1847 119.3162 122.4991 119.0802 119.1063 121.8134 127.7512 116.7899 115.4589 118.8454 122.21 118.9446 118.1395 122.6305 119.23 115.7542 125.0127 119.233 127.7353 116.4117 115.8529 120.9103 118.5997 120.49 120.4027 118.9256 120.6717 118.1267 121.7286 120.1447 118.6105 121.6685 119.721 118.7294 118.5537 122.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 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 13 13 10 10 13 13 11 11 9 5 5 4 4 23 23 24 24 25 25 26 26 27 27 28 28 4 4 11 11 4 4 10 10 5 5 15 15 5 5 14 14 12 12 19 19 12 12 20 20 14 14 21 21 15 15 22 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 13 13 11 11 13 13 5 9 9 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 9 3 8 7 9 2 8 12 10 11 14 15 2 9 2 9 3 9 3 9 2 3 2 3 2 6 2 6 3 7 3 7 16 19 16 19 17 20 17 20 18 21 18 21 18 22 18 22 1 17 1 17 1 16 1 -179.9784 0.0265 -0.0093 -179.9309 -180.0115 -0.0075 -0.0002 179.9218 -179.8914 0.1449 -179.894 -179.6091 0.4931 179.9404 -0.0643 -0.0531 179.9421 -179.936 0.0601 -0.0311 179.965 -179.9436 0.1253 -0.0772 179.9917 179.9284 -0.0667 -0.0331 179.9718 -179.9429 0.0612 0.0231 -179.9729 -179.9487 0.0514 -0.0446 179.9555 179.9307 -0.015 0.0362 -179.9095 0.0188 -179.9902 -179.9814 0.0097 -0.0026 -179.9855 179.9421 -0.0407 179.9768 0.0163 -0.0144 -179.9749 -179.9849 -0.0243 -0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.1523031999999 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.839588 0.000000 9.896046 2.463649 0.000000 6.270782 3.797843 3.687267 0.000000 5.531376 4.311641 4.766688 1.263766 0.000000 8.149534 2.314338 4.186482 3.072982 2.851493 0.000000 8.268368 4.184306 2.321029 2.773412 4.035056 4.930060 0.000000 11.794803 2.354980 2.356018 5.539508 6.356028 4.668960 4.676656 0.000000 7.644118 2.474752 2.477375 1.393131 2.302830 2.475079 2.469190 4.154852 0.000000 8.466913 1.381448 2.822194 2.563388 2.938307 1.367189 3.735734 3.604442 1.446347 0.000000 8.537812 2.814733 1.374921 2.400547 3.574038 3.739630 1.371371 3.597230 1.450126 2.453424 0.000000 4.092308 5.750199 5.991483 2.305109 1.444221 4.208725 4.819204 7.740122 3.610367 4.380377 4.696093 0.000000 10.420500 1.381274 1.386683 4.164508 4.994714 3.574043 3.581590 1.376893 2.778557 2.356331 2.351341 6.368800 0.000000 3.608972 6.567794 7.081490 3.474702 2.415741 4.740496 6.028217 8.685543 4.659716 5.197348 5.835726 1.409910 7.332643 0.000000 3.609148 6.555779 6.407343 2.899398 2.512357 5.273185 4.874710 8.344775 4.253217 5.245312 5.063839 1.407386 6.985673 2.448070 0.000000 2.348509 7.940559 8.336003 4.675518 3.707299 6.103617 7.066067 10.031355 5.948100 6.564644 7.041504 2.426759 8.668660 1.394150 2.822101 0.000000 2.347858 7.932354 7.771330 4.265970 3.773221 6.529040 6.110132 9.738509 5.636172 6.604622 6.416059 2.427434 8.378002 2.824010 1.395960 2.460502 0.000000 1.335099 8.505142 8.602794 4.954240 4.196885 6.844547 7.067643 10.468646 6.319724 7.132999 7.254135 2.757210 9.094535 2.396864 2.395665 1.399431 1.397539 0.000000 4.502812 6.288959 7.086759 3.722962 2.603446 4.338015 6.327424 8.480990 4.684170 4.969697 5.948485 2.169716 7.172815 1.090661 3.432566 2.160379 3.914574 3.393976 0.000000 4.501371 6.269437 5.847117 2.719881 2.762681 5.316720 4.223684 7.855936 3.945019 5.060615 4.532820 2.168187 6.535118 3.433333 1.090387 3.912416 2.159686 3.391254 4.328269 0.000000 2.608005 8.675298 9.213096 5.603269 4.577551 6.732883 8.023289 10.820394 6.814393 7.316600 7.950121 3.420066 9.474680 2.163344 3.911308 1.089294 3.443789 2.172869 2.500162 5.001657 0.000000 2.609413 8.659826 8.295556 4.992456 4.669895 7.400909 6.492444 10.335819 6.327877 7.377617 6.952878 3.419780 8.999824 3.913057 2.164668 3.444637 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5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 27 H 1S 2S 28 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|27 H 1S|2S|28 H 1S|2S 1.13091 0.86137 1.02342 0.90507 1.12886 1.39085 1.42967 0.31704 0.49573 0.48878 1.15966 0.83046 0.87541 0.72910 0.93548 1.01613 1.00216 0.02537 0.28211 0.28146 1.15966 0.83047 0.87455 0.73288 0.95805 1.00041 0.99641 0.05440 0.25307 0.27688 1.15974 0.83020 0.89002 0.76981 0.95003 0.98360 0.97791 0.04631 0.22619 0.21625 1.15974 0.83024 0.87956 0.86017 0.92459 0.97468 1.00409 0.05959 0.26787 0.25462 1.15908 0.83127 0.82562 0.74107 1.02503 1.05721 1.07207 0.19959 0.33573 0.36311 1.15904 0.83133 0.82198 0.73392 1.01282 1.06150 1.08855 0.18457 0.33841 0.37734 1.15906 0.83135 0.82498 0.72018 0.95656 1.09317 1.10944 0.18278 0.33202 0.36481 1.17413 0.81421 0.74612 0.33485 0.83558 0.90727 0.91103 0.06644 0.14652 0.16140 1.17447 0.81411 0.78085 0.25099 0.88240 0.82932 0.81786 0.00784 0.12153 0.12391 1.17448 0.81407 0.78100 0.27657 0.89042 0.82414 0.81042 0.01662 0.11013 0.12848 1.17439 0.81401 0.76927 0.34070 0.84777 0.80506 0.93220 -0.02195 0.20388 -0.13751 1.17448 0.81438 0.78516 0.24292 0.85974 0.82980 0.82046 0.00054 0.23959 0.23263 1.17437 0.81406 0.75506 0.53447 0.92007 0.76163 0.94078 0.04993 0.23595 0.15656 1.17435 0.81410 0.75423 0.51939 0.92866 0.76430 0.93516 0.07335 0.23126 0.11530 1.17432 0.81416 0.75064 0.52643 0.93586 0.79166 0.92023 0.09171 0.25293 0.10824 1.17432 0.81415 0.75047 0.52999 0.92390 0.79130 0.93131 0.05737 0.25732 0.13836 1.17444 0.81400 0.78586 0.26828 0.70463 0.84513 0.97724 0.02146 0.18173 -0.09496 0.51421 0.23399 0.51351 0.22916 0.51220 0.23061 0.51207 0.23160 0.47783 0.16183 0.49327 0.18496 0.48934 0.17176 0.49257 0.18161 0.49364 0.17826 0.49377 0.17900 2.5132 0.1861 -0.1069 2.5224 -97.1596 -98.9806 -91.9485 0.8637 0.3454 9.5301 -1.1301 -2.9510 4.0811 0.8637 0.3454 9.5301 248.3019 5.2649 9.1920 7.5884 -1.3442 -14.4874 -28.8578 1.3078 6.8028 12.2788 -6615.9924 -453.1842 -627.4024 -7.4454 -22.0588 -25.3199 -121.4252 -37.9327 -132.0611 -1339.4721 -1247.1118 -134.5279 -11.6073 -11.4111 -4.4539 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 0 237.1523031999999 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.891573 0.000000 10.010303 2.466257 0.000000 6.378192 3.773867 3.680580 0.000000 5.635731 4.256635 4.785799 1.331451 0.000000 8.072072 2.350174 4.179164 2.962331 2.652712 0.000000 8.376530 4.180314 2.339764 2.742518 4.073964 4.854078 0.000000 11.849945 2.331109 2.329706 5.494005 6.301246 4.680819 4.669266 0.000000 7.737224 2.472532 2.468358 1.380931 2.322093 2.427902 2.432345 4.118094 0.000000 8.528196 1.367697 2.817099 2.547322 2.892481 1.362066 3.718303 3.564432 1.455997 0.000000 8.671916 2.813562 1.360845 2.413365 3.629940 3.710969 1.366807 3.557000 1.452378 2.459138 0.000000 4.212787 5.679143 5.999765 2.325770 1.426515 3.993739 4.849376 7.674520 3.600503 4.317355 4.736192 0.000000 10.478537 1.370185 1.376878 4.122313 4.948730 3.574243 3.573329 1.372467 2.745647 2.322574 2.320578 6.309677 0.000000 3.701061 6.498157 7.195130 3.603379 2.412943 4.458923 6.236446 8.656879 4.734756 5.141056 6.001332 1.422599 7.324290 0.000000 3.703517 6.534100 6.336231 2.805982 2.529822 5.180924 4.695808 8.288974 4.186335 5.228034 4.985984 1.425396 6.920079 2.456850 0.000000 2.422928 7.891254 8.450441 4.786979 3.724474 5.866689 7.258401 10.017373 6.019751 6.528992 7.199162 2.463554 8.671266 1.409159 2.842801 0.000000 2.423070 7.917160 7.724226 4.210813 3.796050 6.431424 5.974801 9.695844 5.591649 6.593872 6.368385 2.457811 8.326938 2.832269 1.406891 2.470277 0.000000 1.409971 8.481649 8.647561 4.993129 4.226075 6.687861 7.115083 10.449554 6.342106 7.118538 7.321469 2.802822 9.079193 2.414650 2.421134 1.405983 1.408712 0.000000 4.596956 6.191869 7.258657 3.909671 2.586813 3.963099 6.644958 8.454865 4.804163 4.890448 6.187591 2.171024 7.179792 1.094769 3.441865 2.179391 3.926865 3.416195 0.000000 4.596428 6.263416 5.678397 2.509049 2.780624 5.294479 3.805079 7.782557 3.806457 5.055535 4.318670 2.175712 6.438944 3.442095 1.093065 3.935743 2.177860 3.421002 4.335055 0.000000 2.648943 8.629361 9.381823 5.757662 4.603921 6.475840 8.301550 10.827610 6.924978 7.287569 8.168192 3.463765 9.505049 2.191545 3.936206 1.093684 3.452694 2.171947 2.539830 5.029226 0.000000 2.640933 8.677757 8.216474 4.909974 4.710624 7.363250 6.258862 10.308143 6.269747 7.395926 6.857290 3.460277 8.955249 3.926131 2.189352 3.449783 1.094266 2.170340 5.020839 2.538992 4.337283 0.000000 7.047556 3.267632 4.721197 2.534680 1.818357 1.043616 4.903252 5.569376 2.534650 2.039617 3.970078 3.041812 4.361767 3.416695 4.318443 4.823761 5.498521 5.672746 2.944229 4.583655 5.440373 6.472743 0.000000 8.836088 2.530512 4.753732 3.981392 3.605000 1.019591 5.740236 4.771359 3.352442 2.056783 4.514317 4.879423 3.887997 5.156108 6.131278 6.541780 7.335302 7.479756 4.492910 6.297525 7.032385 8.299715 1.837895 0.000000 7.428683 4.753252 3.256152 2.341215 3.613491 4.954060 1.019101 5.563779 2.583875 4.019520 2.054877 4.135439 4.373203 5.553541 3.787395 6.462665 5.013131 6.205648 6.092464 2.835474 7.530792 5.250819 4.785399 5.919212 0.000000 9.206517 4.755801 2.526069 3.759453 5.090880 5.740614 1.017031 4.761281 3.356505 4.522466 2.064888 5.831915 3.891080 7.230495 5.572062 8.213565 6.786813 7.990762 7.659720 4.610231 9.269093 6.959072 5.869784 6.574993 1.785123 0.000000 12.406907 3.256675 2.491724 6.029888 6.969888 5.584557 4.734850 1.016481 4.693498 4.383305 3.843916 8.293441 2.067128 9.365024 8.771760 10.693185 10.171223 11.022501 9.246130 8.160503 11.551791 10.699494 6.418595 5.748356 5.707553 4.606828 0.000000 12.344617 2.499518 3.257744 6.077199 6.724195 4.757769 5.577983 1.016525 4.700695 3.858277 4.380154 8.135459 2.067433 8.996778 8.881935 10.387224 10.283855 10.935683 8.675321 8.469240 11.127574 10.964938 5.735811 4.628395 6.424835 5.741228 1.776500 0.000000 1.3275466 0.1644062 0.1462903 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7047 LenP2D= 23240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.34D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -868.852599747220 -868.942463082418 -0.089863335198 -869.070058398221 -0.127595315803 -869.081135152105 -0.011076753884 -869.097716579448 -0.016581427343 -869.100949074683 -0.003232495234 -869.101420836793 -0.000471762110 -869.101445247878 -0.000024411085 -869.101454555240 -0.000009307362 -869.101424345030 0.000030210210 -869.101424396652 -0.000000051622 -869.101424524478 -0.000000127826 -869.101424570433 -0.000000045955 -869.101424576830 -0.000000006397 -869.101424577057 -0.000000000227 -869.101424577153 -0.000000000095 -869.101424577174 -0.000000000021 -869.101424577 17 8.655214721695e+02 -4.431980505523e+03 1.497189831894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.88787683e-01 7.31998167e-02 -4.20725984e-02 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 9 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.059075387 0.004021136 0.006473882 0.002176598 0.004553462 0.004963041 0.002861998 -0.005709090 -0.004249119 0.032531897 0.031497392 0.036454455 -0.035141622 -0.030726375 -0.038430277 -0.007914018 0.000577563 0.001241791 -0.004148666 -0.004107968 -0.004120701 -0.007764693 0.002175660 -0.002123609 -0.001940554 0.002446412 0.003857102 0.014756177 -0.002586544 -0.003333733 0.015641036 0.000915229 0.001067238 0.018332301 -0.003478891 -0.005475818 -0.017315347 0.001228089 0.001782870 0.003338642 -0.003359859 -0.003210641 0.007514962 0.002113599 0.005863522 -0.001556322 0.000597606 -0.004838237 0.000890168 0.000798223 0.003852445 0.036325667 -0.002158447 -0.004261995 0.002764718 -0.000999451 -0.001216965 0.003221462 -0.000364057 0.001233197 -0.004023424 0.000470040 -0.000750121 -0.003919528 0.000107494 0.001789794 -0.009635056 0.007555918 0.005891567 0.011004157 -0.002393522 -0.001770007 -0.009891341 -0.003848051 -0.003681241 0.009652219 0.001608776 0.001916429 0.001007973 0.006569394 0.006963577 0.000305984 -0.007503735 -0.005888446 0.059075387 0.013075478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.118714207169 -869.118749490793 -0.000035283624 -869.118749050427 0.000000440366 -869.118749641863 -0.000000591436 -869.118749694474 -0.000000052611 -869.118749724037 -0.000000029563 -869.118749724485 -0.000000000448 -869.118749724527 -0.000000000042 -869.118749724557 -0.000000000030 -869.118749725 9 8.651607151407e+02 -4.432312087771e+03 1.497522518754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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31.60601 52.99150 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 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 27 H 1S 2S 28 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|27 H 1S|2S|28 H 1S|2S 1.13099 0.86133 1.02564 0.91673 1.10083 1.40288 1.41264 0.34950 0.50453 0.50044 1.15963 0.83048 0.87560 0.71679 0.94409 0.99259 1.03074 0.01155 0.29511 0.25068 1.15963 0.83048 0.87486 0.72329 0.97424 0.98154 1.01193 0.06159 0.27926 0.21903 1.15982 0.83014 0.89016 0.80177 0.94806 0.91518 1.01486 0.05639 0.25326 0.21741 1.15981 0.83017 0.87946 0.86776 0.92195 0.94966 1.00844 0.09603 0.29462 0.24845 1.15914 0.83117 0.82768 0.76729 1.03657 1.08031 1.01790 0.21661 0.40004 0.28091 1.15905 0.83132 0.82138 0.74400 1.00829 1.11448 1.03358 0.18855 0.41530 0.29504 1.15908 0.83134 0.82508 0.72530 0.95801 1.13038 1.06350 0.18325 0.41579 0.28790 1.17414 0.81420 0.74789 0.34715 0.84604 0.90499 0.90089 0.04126 0.19248 0.11629 1.17445 0.81409 0.78200 0.24132 0.88593 0.80271 0.85074 -0.00197 0.15195 0.11594 1.17445 0.81406 0.78182 0.25885 0.89806 0.79605 0.84377 0.02407 0.14292 0.09603 1.17440 0.81406 0.77062 0.33228 0.85084 0.84121 0.88629 -0.00755 0.09900 -0.02185 1.17446 0.81435 0.78641 0.23316 0.86465 0.80814 0.85016 -0.00233 0.21566 0.24664 1.17440 0.81408 0.75519 0.54200 0.91377 0.81551 0.87837 0.05936 0.20901 0.17525 1.17436 0.81412 0.75365 0.52913 0.92318 0.81629 0.87619 0.04084 0.19694 0.15861 1.17435 0.81417 0.75105 0.53722 0.93061 0.82764 0.87408 0.08371 0.20187 0.14767 1.17435 0.81414 0.75081 0.54461 0.91785 0.82983 0.88157 0.04934 0.21144 0.16522 1.17454 0.81400 0.78277 0.32556 0.67672 0.87978 0.92420 0.01809 0.09829 -0.00559 0.51282 0.24508 0.51192 0.23487 0.50964 0.23505 0.50964 0.23800 0.45289 0.16563 0.48898 0.19531 0.48284 0.17525 0.48786 0.18499 0.48836 0.17932 0.48837 0.17962 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 F N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.205517 -0.107258 -0.115837 -0.087054 -0.256345 -0.617618 -0.610987 -0.579628 -0.085338 0.182844 0.169914 0.260685 0.008698 -0.336938 -0.283306 -0.342372 -0.339157 0.311636 0.242105 0.253213 0.255310 0.252363 0.381479 0.315710 0.341906 0.327153 0.332327 0.332010 0.00000 1.29692830e+00 6.95351712e-02 1.12087422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2965 0.1767 0.2849 3.3135 -99.5911 -100.9548 -91.6779 1.1850 1.6238 12.0721 -2.1831 -3.5469 5.7300 1.1850 1.6238 12.0721 270.6474 2.5097 16.8137 -9.9533 -10.8109 -10.1780 -11.0487 3.2243 6.6409 -2.2178 -6809.5863 -422.8293 -672.1827 -7.1759 -43.6304 -35.8778 -196.2360 -60.6938 -125.6119 -1300.8387 -1279.8101 -130.9238 28.1462 -17.5835 3.6858 0 -869.1187497 8.348E-9 7.664E-5 -1.6231175,-2.6370018,4.2601193,0.881009,1.207278,8.9753251 C01 [X(C10H10F1N7)] 1.2969283 0.0695352 0.1120874 @ -0.000210885 0.000012662 0.000011892 -0.000035017 -0.000038665 0.000012686 0.000022912 -0.000072107 -0.000026697 0.000196316 0.000045574 0.000086909 -0.000093897 -0.000034855 -0.000046273 -0.000006983 -0.000012587 -0.000004664 0.000031219 0.000062324 0.000129230 0.000077932 -0.000094785 0.000018734 0.000023606 -0.000066756 -0.000116838 -0.000040275 0.000028267 0.000080892 -0.000020647 -0.000002346 0.000022835 -0.000134852 -0.000015428 -0.000094973 0.000030952 0.000200918 -0.000035904 0.000119135 0.000019171 0.000043860 -0.000007104 0.000017202 0.000023836 -0.000167775 0.000000865 0.000006027 -0.000116323 0.000030694 0.000051198 0.000393954 -0.000035376 -0.000061179 -0.000023949 0.000000584 0.000016319 -0.000002266 -0.000026532 -0.000019163 0.000008074 0.000022529 0.000035635 0.000021036 -0.000018919 -0.000030433 0.000042853 -0.000001167 -0.000006801 -0.000014328 0.000012532 0.000022452 -0.000002273 -0.000014542 -0.000046915 -0.000010436 -0.000029940 -0.000063274 -0.000043807 -0.000006120 -0.000025464 -0.000037172 0.000016803 0.000016073 237.1523031999999 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000200609 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10FN7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.1523031999999 0 1 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25569.inp" -scrdir="/scratch/" chk=000200609-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 000200609 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 19 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 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 1 2 2 2 2 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 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| 0.000430 0.000089 0.028214 0.009345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.910444e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.5101134620 200 472 200 64 64 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 28 28 28 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 0 237.1523031999999 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.891574 0.000000 10.010303 2.466257 0.000000 6.378192 3.773868 3.680580 0.000000 5.635731 4.256635 4.785798 1.331451 0.000000 8.072072 2.350174 4.179164 2.962331 2.652712 0.000000 8.376530 4.180314 2.339764 2.742517 4.073964 4.854078 0.000000 11.849946 2.331108 2.329707 5.494005 6.301246 4.680819 4.669267 0.000000 7.737224 2.472532 2.468358 1.380930 2.322093 2.427902 2.432344 4.118094 0.000000 8.528196 1.367698 2.817098 2.547322 2.892480 1.362066 3.718302 3.564432 1.455997 0.000000 8.671916 2.813562 1.360844 2.413364 3.629940 3.710968 1.366807 3.557000 1.452378 2.459137 0.000000 4.212787 5.679143 5.999764 2.325769 1.426515 3.993739 4.849375 7.674520 3.600503 4.317354 4.736191 0.000000 10.478537 1.370185 1.376878 4.122313 4.948730 3.574243 3.573329 1.372468 2.745647 2.322574 2.320578 6.309676 0.000000 3.701061 6.498157 7.195129 3.603379 2.412943 4.458923 6.236445 8.656879 4.734756 5.141056 6.001331 1.422599 7.324290 0.000000 3.703517 6.534101 6.336230 2.805983 2.529823 5.180925 4.695808 8.288974 4.186335 5.228034 4.985984 1.425397 6.920079 2.456850 0.000000 2.422928 7.891254 8.450441 4.786979 3.724474 5.866689 7.258401 10.017373 6.019751 6.528992 7.199161 2.463554 8.671267 1.409159 2.842801 0.000000 2.423071 7.917160 7.724225 4.210813 3.796050 6.431424 5.974800 9.695844 5.591648 6.593871 6.368385 2.457811 8.326938 2.832269 1.406890 2.470277 0.000000 1.409972 8.481649 8.647560 4.993129 4.226075 6.687861 7.115083 10.449554 6.342105 7.118537 7.321469 2.802822 9.079193 2.414650 2.421134 1.405983 1.408712 0.000000 4.596956 6.191869 7.258657 3.909671 2.586814 3.963099 6.644958 8.454865 4.804163 4.890448 6.187591 2.171024 7.179792 1.094770 3.441866 2.179392 3.926866 3.416195 0.000000 4.596429 6.263416 5.678396 2.509049 2.780624 5.294479 3.805078 7.782557 3.806457 5.055534 4.318670 2.175711 6.438944 3.442094 1.093065 3.935743 2.177860 3.421002 4.335055 0.000000 2.648943 8.629361 9.381823 5.757662 4.603921 6.475840 8.301549 10.827610 6.924978 7.287568 8.168192 3.463765 9.505049 2.191545 3.936206 1.093683 3.452694 2.171947 2.539830 5.029226 0.000000 2.640934 8.677757 8.216473 4.909973 4.710624 7.363249 6.258861 10.308143 6.269747 7.395925 6.857289 3.460277 8.955249 3.926131 2.189351 3.449783 1.094266 2.170339 5.020839 2.538992 4.337283 0.000000 7.047556 3.267633 4.721198 2.534680 1.818357 1.043617 4.903252 5.569376 2.534650 2.039617 3.970079 3.041811 4.361768 3.416694 4.318444 4.823761 5.498521 5.672746 2.944228 4.583655 5.440372 6.472742 0.000000 8.836088 2.530512 4.753732 3.981392 3.604999 1.019590 5.740235 4.771359 3.352442 2.056784 4.514316 4.879423 3.887997 5.156108 6.131278 6.541780 7.335301 7.479755 4.492909 6.297524 7.032384 8.299715 1.837895 0.000000 7.428684 4.753252 3.256151 2.341214 3.613490 4.954060 1.019100 5.563779 2.583874 4.019519 2.054877 4.135439 4.373202 5.553540 3.787395 6.462665 5.013131 6.205647 6.092464 2.835474 7.530792 5.250818 4.785400 5.919212 0.000000 9.206518 4.755801 2.526068 3.759453 5.090880 5.740614 1.017031 4.761281 3.356505 4.522465 2.064889 5.831915 3.891080 7.230495 5.572063 8.213566 6.786813 7.990762 7.659721 4.610232 9.269094 6.959072 5.869785 6.574993 1.785124 0.000000 12.406907 3.256674 2.491725 6.029887 6.969887 5.584556 4.734850 1.016481 4.693498 4.383305 3.843916 8.293440 2.067128 9.365023 8.771760 10.693185 10.171222 11.022501 9.246129 8.160503 11.551791 10.699494 6.418595 5.748355 5.707552 4.606828 0.000000 12.344617 2.499518 3.257744 6.077199 6.724194 4.757769 5.577984 1.016525 4.700695 3.858277 4.380154 8.135459 2.067433 8.996777 8.881936 10.387224 10.283855 10.935682 8.675320 8.469240 11.127574 10.964938 5.735811 4.628395 6.424834 5.741228 1.776500 0.000000 C10H10FN7 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 0 237.1523031999999 AuxInfo=1/0/N:16,17,14,15,18,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(1,2)(3,4)(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28FN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s12;s12;s14;s15;s1s16s17;s14;s15;s16;s17;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3275467 0.1644062 0.1462903 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= 8256 NPrTT= 43186 LenC2= 7047 LenP2D= 23240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.34D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -868.878752040316 -868.964145794972 -0.085393754656 -869.077796758912 -0.113650963940 -869.089018440447 -0.011221681535 -869.113613772137 -0.024595331690 -869.117660274417 -0.004046502280 -869.118649584225 -0.000989309808 -869.118727298841 -0.000077714616 -869.118743605440 -0.000016306598 -869.118743979839 -0.000000374400 -869.118743944441 0.000000035398 -869.118744183228 -0.000000238787 -869.118744229986 -0.000000046758 -869.118744243477 -0.000000013491 -869.118744244746 -0.000000001269 -869.118744244846 -0.000000000100 -869.118744244832 0.000000000013 -869.118744245 17 8.651607545950e+02 -4.432311957292e+03 1.497522344991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 2.14D+03 4.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 4.50D+02 4.04D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 1.88D+00 1.76D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 9.76D-04 3.86D-03. 75 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 2.18D-07 5.23D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 2.89D-11 6.29D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 2.53D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.520 -4.572 172.034 -0.109 0.124 62.405 896.522 -34.861 379.466 -0.351 0.387 92.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.900S Sat Nov 4 23:58:42 2017 -24.27282 -14.04294 -14.03055 -14.02213 -14.02161 -14.01221 -13.99053 -13.98853 -10.01000 -9.99464 -9.99222 -9.99101 -9.94273 -9.93830 -9.92195 -9.92117 -9.91943 -9.91750 -1.10062 -0.94093 -0.92222 -0.87335 -0.85987 -0.80893 -0.79662 -0.78499 -0.74668 -0.69433 -0.67887 -0.62805 -0.59170 -0.58457 -0.56790 -0.54458 -0.52802 -0.51341 -0.48724 -0.48246 -0.47724 -0.46412 -0.43606 -0.42514 -0.41605 -0.40921 -0.40838 -0.39969 -0.39237 -0.39098 -0.37076 -0.36822 -0.34322 -0.33554 -0.32991 -0.32582 -0.30455 -0.30198 -0.26253 -0.24228 -0.23948 -0.22273 -0.21025 -0.20926 -0.18745 -0.18315 -0.10505 -0.05044 -0.02833 -0.02370 -0.00313 0.04736 0.06173 0.06825 0.08382 0.09837 0.10276 0.10788 0.11138 0.11356 0.12527 0.14255 0.15210 0.15961 0.16328 0.17290 0.19210 0.19267 0.20388 0.21133 0.23596 0.24592 0.24956 0.25032 0.25530 0.26604 0.26677 0.27638 0.29889 0.29976 0.31883 0.32155 0.32376 0.33180 0.33993 0.34221 0.34633 0.34859 0.35683 0.36421 0.37296 0.37859 0.38185 0.39123 0.39790 0.40559 0.41272 0.42026 0.42210 0.42581 0.42827 0.44299 0.44495 0.46174 0.46610 0.47797 0.48004 0.48210 0.50437 0.51851 0.53649 0.54776 0.54910 0.57794 0.59270 0.60728 0.61986 0.62901 0.63693 0.63750 0.64215 0.65373 0.68160 0.68575 0.69083 0.72540 0.73373 0.77662 0.79037 0.80140 0.84629 0.86016 0.86855 0.89034 0.89153 0.90535 0.91607 0.92518 0.93046 0.96050 0.97686 0.99214 0.99839 1.02008 1.04498 1.06575 1.06873 1.08008 1.12135 1.15196 1.16956 1.20057 1.23239 1.24308 1.29439 1.32573 1.37753 1.38745 1.43837 1.44750 1.50644 1.54302 1.57826 1.93574 22.25078 22.31886 22.44902 22.49774 22.55585 22.56410 22.61231 22.66735 22.68070 22.75630 31.44358 31.46417 31.48573 31.49583 31.55177 31.56389 31.60601 52.99150 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 F N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.205493 -0.107199 -0.115754 -0.087037 -0.256362 -0.617656 -0.610973 -0.579620 -0.085319 0.182831 0.169875 0.260823 0.008546 -0.336976 -0.283351 -0.342296 -0.339200 0.311532 0.242141 0.253229 0.255294 0.252377 0.381475 0.315719 0.341914 0.327153 0.332324 0.332004 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 F N N N N N N N C C C C C C C C C C -0.205493 -0.107199 -0.115754 -0.087037 -0.256362 0.079538 0.058094 0.084708 -0.085319 0.182831 0.169875 0.260823 0.008546 -0.094835 -0.030122 -0.087002 -0.086823 0.311532 0.00000 -1.29962968e+00 1.02070000e-01 -1.10430816e-03 4.00519784e+02 -4.57182768e+00 1.72033764e+02 -1.08718730e-01 1.23550901e-01 6.24048018e+01 -5.3835 -3.7406 -0.0006 -0.0004 0.0008 7.9654 18.7020 39.8024 66.2970 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 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 18.5988 39.8019 66.2858 86.8037 168.0190 189.0231 203.9637 208.2661 225.9168 269.7838 315.4968 337.9384 368.4936 371.7693 404.2395 419.6076 464.9651 470.1941 485.3633 516.2985 522.0292 527.3387 552.4239 569.9614 583.1365 603.3272 621.9677 627.8757 641.5096 677.6987 716.5799 723.9669 751.9879 793.0425 809.6419 809.7787 840.4948 883.4461 900.7356 924.8036 947.6599 960.7878 974.1354 993.3704 1096.3686 1125.1272 1139.8943 1150.8520 1175.1555 1187.1615 1202.1250 1267.3334 1284.2386 1343.0903 1368.3499 1381.6726 1415.9426 1428.9911 1447.7125 1475.4507 1487.0404 1505.8984 1560.4531 1578.8641 1588.6480 1592.7823 1604.9056 1620.6981 3131.8584 3151.6078 3159.5918 3177.5370 3181.3049 3525.5192 3556.4394 3602.5576 3690.1264 3717.0941 4.2000 6.3296 6.4928 6.8712 7.8035 6.9865 5.2588 7.9528 5.5456 9.1578 2.7934 3.1229 5.3010 6.1986 3.8934 3.4638 7.5699 5.1014 1.2271 1.2897 6.6322 2.2864 1.0583 5.2222 5.2430 1.3588 1.0698 7.1414 5.8734 7.3561 4.9465 6.3888 7.0011 8.2240 1.3289 5.6774 1.6482 7.5300 1.1113 2.7453 1.3574 1.3393 2.0135 2.6647 1.2918 2.0369 1.7980 1.8528 2.4710 2.6684 4.5950 3.6583 1.5647 9.7212 6.8978 6.8914 4.1571 2.5015 4.5867 2.3987 2.3700 2.1127 2.4100 3.0806 5.9062 1.8923 6.2890 2.1691 1.0680 1.0887 1.0881 1.0963 1.0965 1.0440 1.0441 1.0869 1.1050 1.1059 0.0009 0.0059 0.0168 0.0305 0.1298 0.1471 0.1289 0.2032 0.1668 0.3927 0.1638 0.2101 0.4241 0.5048 0.3749 0.3593 0.9642 0.6645 0.1703 0.2025 1.0649 0.3746 0.1903 0.9995 1.0504 0.2914 0.2438 1.6587 1.4241 1.9905 1.4965 1.9729 2.3326 3.0474 0.5133 2.1935 0.6860 3.4626 0.5312 1.3834 0.7182 0.7284 1.1257 1.5492 0.9149 1.5192 1.3765 1.4458 2.0106 2.2157 3.9123 3.4618 1.5205 10.3319 7.6095 7.7512 4.9105 3.0096 5.6639 3.0766 3.0878 2.8228 3.4575 4.5245 8.7825 2.8284 9.5440 3.3569 6.1719 6.3715 6.4003 6.5219 6.5385 7.6454 7.7810 8.3110 8.8654 9.0030 0.0090 0.1651 0.3378 0.5242 4.5760 0.3627 16.4327 0.3141 3.3406 0.7239 11.6673 6.2814 7.8251 9.2526 7.4420 0.4591 16.0232 21.5159 199.8074 230.3219 1.5844 0.3935 6.4018 15.2337 1.6873 263.6372 42.6962 1.2677 0.6162 0.4660 6.2400 1.1081 23.8331 30.8261 0.2826 3.7000 67.6903 4.6804 116.5900 8.4362 3.3512 0.0330 13.4940 4.8346 14.8980 5.8321 14.2374 38.9730 6.8266 119.6213 12.1788 9.7787 6.9975 446.7817 127.7952 94.0335 11.4006 46.2683 55.0006 98.3717 264.3692 78.4470 527.5498 709.3393 80.8428 792.2891 71.3476 172.3908 83.9634 4.2247 5.5538 9.1557 6.6158 52.6304 234.6978 77.3481 69.7566 49.3157 9 7 7 7 7 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 -0.07 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 -0.23 0.00 0.00 -0.04 0.00 0.00 0.39 0.00 0.00 -0.36 0.00 0.00 0.33 0.00 0.00 -0.41 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.24 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 0.30 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 -0.34 0.00 0.00 0.30 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.39 0.00 0.00 0.34 -0.05 0.25 0.00 -0.08 0.05 0.00 0.10 0.07 0.00 0.02 -0.18 0.00 0.01 -0.19 0.00 -0.15 -0.11 0.00 0.21 -0.08 0.00 -0.01 0.21 0.00 0.02 -0.11 0.00 -0.07 -0.06 0.00 0.10 -0.04 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.09 -0.05 0.00 -0.10 -0.08 0.00 0.08 0.08 0.00 -0.13 0.04 0.00 -0.03 0.12 0.00 0.19 -0.08 0.00 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