Gaussian 09 GINC-KIMIK2019 CBGUSER 000296032 EM64L-G09RevD.01 17-Apr-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 305.0276699999999 0 1 AuxInfo=1/0/N:15,13,10,14,9,12,5,6,11,7,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:23IOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s4s5;s2s7;s6;s5;s1s8s9;s3s6;s10;s4s13;s12;s9;s10;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22026.inp" -scrdir="/scratch/" chk=000296032.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 12 13 13 14 15 15 15 11 8 23 12 7 14 6 7 10 9 12 8 11 11 16 13 17 15 14 18 19 20 21 22 2.0907 1.3465 1.0161 1.2134 1.3861 1.3283 1.4379 1.423 1.4333 1.3809 1.4954 1.4525 1.3875 1.4113 1.0957 1.3708 1.0987 1.5034 1.4336 1.0891 1.0977 1.102 1.0972 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 6 6 7 5 5 9 4 4 5 2 2 7 6 6 11 5 5 13 1 1 8 3 3 6 10 10 14 4 4 13 12 12 12 20 20 21 2 4 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 15 15 15 23 14 7 10 10 9 12 12 5 8 8 7 11 11 11 16 16 13 17 17 8 9 9 6 15 15 14 18 18 13 19 19 20 21 22 21 22 22 112.2078 118.2086 119.601 123.8261 116.5725 119.7251 120.376 119.8952 123.0386 118.0392 118.9211 115.7501 124.4664 119.7834 121.4292 120.4771 118.0928 120.198 118.8581 120.9333 120.7237 118.7595 120.5166 122.4991 120.6343 116.863 119.144 121.5245 119.3309 122.8315 116.9939 120.1744 110.5268 112.6219 111.7493 107.3927 106.3445 107.9055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 14 14 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 4 4 5 5 2 2 7 7 6 6 16 16 5 5 17 17 3 3 3 6 6 6 10 10 18 18 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 8 8 7 7 14 14 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 7 11 5 8 13 19 9 12 9 12 4 8 4 8 13 17 13 17 11 16 11 16 3 15 3 15 2 11 2 11 1 9 1 9 1 8 1 8 14 18 14 18 20 21 22 20 21 22 4 19 4 19 -179.6236 0.2845 -0.4527 179.176 -0.2733 179.9221 -1.7855 178.9188 178.4489 -0.8468 -178.8449 1.5295 0.9374 -178.6882 179.055 -2.1133 -0.7171 178.1146 0.834 -178.8242 -179.8669 0.475 28.5856 -150.7319 -150.709 29.9736 -0.0755 -179.9881 179.5688 -0.3438 -0.3814 179.4765 179.5231 -0.619 -179.762 0.3773 -0.096 -179.9566 0.0663 179.7867 -178.7408 0.9797 -13.8739 -133.9938 104.3484 165.4571 45.3371 -76.3206 0.4661 -179.7353 -179.2606 0.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5246 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 2.25D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00541 0.01545 0.01617 0.01683 0.01713 0.01853 0.01896 0.01932 0.01971 0.02041 0.02075 0.02101 0.02163 0.02184 0.02304 0.02398 0.03456 0.07116 0.07223 0.13866 0.14545 0.15705 0.15970 0.16001 0.16015 0.16055 0.16110 0.16192 0.22076 0.22686 0.23445 0.23934 0.24934 0.24981 0.25005 0.25071 0.25309 0.26504 0.32146 0.33454 0.33623 0.33662 0.33843 0.33942 0.34050 0.34758 0.34929 0.35481 0.37357 0.38120 0.39283 0.40580 0.43484 0.45392 0.46087 0.46604 0.48008 0.49464 0.53476 0.57162 0.65556 0.87030 RFO step: Lambda=-5.59965308D-08. 1 2 3 0.00107246 0.00000111 0.00000000 0.00000082 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 4.08113 2.59971 1.88687 2.40064 2.61074 2.54473 2.74825 2.74176 2.71557 2.66156 2.83633 2.74591 2.66062 2.67032 2.06279 2.64031 2.06187 2.89442 2.69609 2.06829 2.07207 2.07907 2.08932 2.08908 1.92613 2.05536 2.09009 2.16766 2.02543 2.06428 2.15719 2.06171 2.15891 2.03247 2.09181 2.04330 2.17024 2.06964 2.13059 2.08745 2.06515 2.09207 2.06614 2.12498 2.08054 2.08269 2.11996 2.13657 2.06809 2.07853 2.08442 2.10697 2.09180 2.15018 2.02544 2.10756 1.88134 1.95134 1.95121 1.89676 1.89823 1.88379 -3.14123 -0.00002 -0.00025 3.14113 -0.00033 -3.14157 0.00060 -3.14006 3.14064 -0.00002 3.14087 -0.00050 0.00071 -3.14067 -3.14068 0.00135 -0.00059 3.14144 -0.00056 3.14057 3.14016 -0.00190 -0.01077 3.12966 3.13175 -0.01101 0.00018 -3.14105 3.14157 0.00034 -0.00107 -3.14148 3.14013 -0.00028 -3.14000 0.00040 0.00205 -3.14073 0.00008 3.14141 3.14122 -0.00063 0.00884 -2.07474 2.09414 -3.13163 1.06797 -1.04633 0.00042 -3.14155 -3.14091 0.00030 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00009 0.00006 0.00003 -0.00001 0.00003 0.00004 0.00008 -0.00003 0.00006 0.00001 -0.00006 -0.00004 -0.00006 -0.00004 0.00003 -0.00001 -0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00010 -0.00009 -0.00004 0.00012 -0.00007 0.00005 -0.00005 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00005 0.00003 0.00009 -0.00027 0.00018 0.00004 -0.00006 0.00002 -0.00004 -0.00002 0.00006 -0.00007 0.00003 0.00005 0.00000 -0.00009 0.00008 -0.00003 0.00007 -0.00004 0.00005 -0.00009 -0.00002 0.00000 0.00026 0.00008 0.00033 0.00022 0.00014 0.00015 0.00006 -0.00022 -0.00036 -0.00015 -0.00029 -0.00011 -0.00008 -0.00035 -0.00032 0.00129 0.00106 0.00155 0.00131 -0.00016 -0.00025 -0.00008 -0.00017 -0.00011 -0.00003 0.00000 0.00007 0.00015 0.00007 0.00012 0.00004 0.00004 0.00015 0.00019 0.00030 -0.00066 -0.00063 -0.00079 -0.00043 -0.00041 -0.00056 0.00009 0.00002 -0.00002 -0.00009 -0.00008 -0.00003 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00015 0.00006 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00008 0.00007 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00003 -0.00007 0.00006 0.00019 -0.00005 0.00000 -0.00014 0.00017 -0.00004 0.00035 -0.00007 0.00006 -0.00034 0.00006 -0.00001 0.00038 0.00031 -0.00019 0.00024 -0.00048 -0.00006 -0.00010 -0.00017 0.00021 0.00014 -0.00026 -0.00017 -0.00020 -0.00011 0.00058 0.00057 0.00052 0.00050 -0.00015 0.00006 -0.00054 -0.00034 0.00029 0.00036 0.00007 0.00015 0.00024 0.00016 0.00015 0.00007 0.00016 0.00004 0.00023 0.00011 0.00054 0.00060 0.00061 0.00055 0.00062 0.00062 -0.00032 0.00011 -0.00020 0.00023 -0.00002 0.00006 0.00006 0.00003 -0.00007 0.00006 0.00004 0.00010 -0.00002 0.00007 -0.00013 0.00000 -0.00008 -0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00008 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00008 0.00002 -0.00001 0.00010 -0.00009 -0.00006 0.00011 -0.00005 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00004 -0.00001 0.00005 -0.00011 0.00006 0.00004 -0.00004 0.00000 0.00009 -0.00028 0.00020 0.00003 -0.00010 0.00007 -0.00005 -0.00005 0.00010 -0.00014 0.00009 0.00023 -0.00005 -0.00009 -0.00006 0.00015 0.00003 0.00031 -0.00002 -0.00003 -0.00036 0.00006 0.00025 0.00046 0.00065 0.00004 0.00038 -0.00033 0.00001 -0.00032 -0.00053 0.00006 -0.00015 -0.00037 -0.00024 -0.00055 -0.00042 0.00188 0.00162 0.00207 0.00181 -0.00030 -0.00020 -0.00062 -0.00051 0.00018 0.00033 0.00006 0.00022 0.00038 0.00023 0.00026 0.00011 0.00019 0.00018 0.00041 0.00040 -0.00012 -0.00003 -0.00018 0.00012 0.00021 0.00006 -0.00022 0.00012 -0.00021 0.00014 4.08111 2.59977 1.88693 2.40067 2.61067 2.54479 2.74828 2.74186 2.71555 2.66163 2.83620 2.74591 2.66054 2.67027 2.06276 2.64032 2.06188 2.89446 2.69601 2.06829 2.07206 2.07908 2.08935 2.08904 1.92605 2.05538 2.09008 2.16776 2.02534 2.06422 2.15730 2.06166 2.15894 2.03245 2.09179 2.04329 2.17023 2.06967 2.13064 2.08741 2.06513 2.09212 2.06603 2.12504 2.08058 2.08264 2.11996 2.13666 2.06780 2.07872 2.08445 2.10687 2.09187 2.15013 2.02539 2.10766 1.88121 1.95143 1.95144 1.89671 1.89814 1.88373 -3.14108 0.00001 0.00006 3.14111 -0.00036 3.14126 0.00066 -3.13981 3.14110 0.00062 3.14091 -0.00013 0.00038 -3.14066 -3.14100 0.00081 -0.00053 3.14129 -0.00092 3.14033 3.13961 -0.00232 -0.00889 3.13128 3.13382 -0.00919 -0.00013 -3.14125 3.14095 -0.00017 -0.00089 -3.14115 3.14019 -0.00006 -3.13962 0.00063 0.00231 -3.14062 0.00027 -3.14159 -3.14155 -0.00023 0.00872 -2.07477 2.09397 -3.13151 1.06819 -1.04626 0.00020 -3.14142 -3.14112 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.006738 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041368e-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 1 2 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 12 13 13 14 15 15 15 11 8 23 12 7 14 6 7 10 9 12 8 11 11 16 13 17 15 14 18 19 20 21 22 2.1596 1.3757 0.9985 1.2704 1.3815 1.3466 1.4543 1.4509 1.437 1.4084 1.5009 1.4531 1.4079 1.4131 1.0916 1.3972 1.0911 1.5317 1.4267 1.0945 1.0965 1.1002 1.1056 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 7 6 6 7 5 5 9 4 4 5 2 2 7 6 6 11 5 5 13 1 1 8 3 3 6 10 10 14 4 4 13 12 12 12 20 20 21 2 4 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 15 15 15 23 14 7 10 10 9 12 12 5 8 8 7 11 11 11 16 16 13 17 17 8 9 9 6 15 15 14 18 18 13 19 19 20 21 22 21 22 22 110.3593 117.7635 119.7535 124.1978 116.0487 118.2746 123.5979 118.1275 123.6962 116.4522 119.8517 117.0724 124.3458 118.5818 122.0738 119.602 118.3242 119.8669 118.3809 121.7522 119.2062 119.3291 121.4646 122.4165 118.4926 119.0908 119.4284 120.7202 119.8513 123.1963 116.0493 120.7544 107.7929 111.8038 111.7958 108.6762 108.7604 107.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 14 14 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 9 9 4 4 5 5 2 2 7 7 6 6 16 16 5 5 17 17 3 3 3 6 6 6 10 10 18 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 8 8 7 7 14 14 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 7 11 5 8 13 19 9 12 9 12 4 8 4 8 13 17 13 17 11 16 11 16 3 15 3 15 2 11 2 11 1 9 1 9 1 8 1 8 14 18 14 18 20 21 22 20 21 22 4 19 4 -179.9791 -0.0013 -0.0144 179.9734 -0.0191 180.0015 0.0345 -179.9123 179.9455 -0.0013 179.9585 -0.0289 0.0405 -179.9469 -179.9479 0.0772 -0.0339 179.9911 -0.0318 179.9414 179.9179 -0.1088 -0.6169 179.3161 179.4362 -0.6308 0.0102 -179.9689 179.9984 0.0193 -0.0614 -179.9936 179.9161 -0.0161 -179.9089 0.0232 0.1175 -179.9504 0.0044 -180.0104 -180.0215 -0.0363 0.5064 -118.874 119.9856 -179.4293 61.1903 -59.9501 0.0243 -179.9973 -179.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0276699999999 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03703 0.97392 0.96855 0.80484 1.06598 0.66281 0.42662 0.84927 0.02237 0.01367 0.02668 1.13229 0.85939 0.95308 0.89122 1.01599 1.16527 1.28150 0.22053 0.32220 0.49238 1.13244 0.85923 0.97109 0.85627 1.25196 1.11856 1.03728 0.34089 0.30702 0.32861 1.15974 0.83030 0.89010 0.73860 1.18440 0.92315 0.82243 0.26189 -0.12155 0.26747 1.17431 0.81375 0.75402 0.44704 0.91983 0.92822 0.77435 -0.19817 -0.13181 0.21007 1.17427 0.81381 0.75022 0.44638 0.90670 0.91485 0.81618 -0.04698 -0.24540 0.22918 1.17429 0.81381 0.75683 0.41888 0.91643 0.87176 0.81599 0.17483 0.02926 0.23422 1.17439 0.81382 0.77901 0.26306 0.79495 0.95949 0.80132 0.01392 -0.20532 0.15142 1.17436 0.81389 0.75365 0.55404 0.90889 0.95899 0.75928 0.06239 0.11497 0.20732 1.17438 0.81395 0.75854 0.54133 0.98012 0.91593 0.72335 0.19608 -0.03045 0.20839 1.17435 0.81397 0.72366 0.78273 0.90096 0.81714 0.87899 0.31474 0.00367 0.32943 1.17455 0.81377 0.79244 0.31157 0.91290 0.83377 0.75192 0.08960 0.09047 0.10932 1.17437 0.81405 0.75538 0.52518 0.92071 0.95186 0.75343 -0.02846 0.08989 0.24079 1.17442 0.81413 0.77128 0.50736 0.92030 0.92255 0.74299 0.16773 0.14520 0.21374 1.17416 0.81424 0.72757 0.71185 0.93744 0.90641 0.91152 0.25399 0.17109 0.19273 0.51411 0.23761 0.50448 0.19161 0.51567 0.24817 0.51585 0.23743 0.50527 0.23138 0.50867 0.24252 0.50739 0.25209 0.46379 0.18807 0.2549 -2.2289 -1.3713 2.6293 -105.9036 -85.1870 -102.9836 4.8408 -3.8468 2.2323 -7.8788 12.8377 -4.9589 4.8408 -3.8468 2.2323 38.6827 138.1129 39.9269 30.0682 -9.5270 -4.3085 29.5922 37.9277 15.7790 1.7727 -2536.2346 -2597.3938 -213.8542 -212.4528 -19.2150 -245.6405 -135.5839 19.0003 -180.4671 -814.5921 -457.4765 -550.8890 -44.9955 13.0746 -111.9559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0276699999999 AuxInfo=1/0/N:15,13,10,14,9,12,5,6,11,7,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:23IOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s4s5;s2s7;s6;s5;s1s8s9;s3s6;s10;s4s13;s12;s9;s10;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.323457 0.000000 6.773596 6.574683 0.000000 5.500858 2.694616 5.397279 0.000000 5.008345 3.743611 2.989938 2.497558 0.000000 4.452443 4.270527 2.431225 3.802100 1.454309 0.000000 4.467498 2.413203 4.434510 1.381544 1.450876 2.512834 0.000000 3.100604 1.375707 5.226658 2.410094 2.513012 2.895882 1.453072 0.000000 3.106517 3.743951 3.668247 4.221328 2.457491 1.408437 2.841573 2.460897 0.000000 6.442925 4.862072 2.851441 2.851904 1.437017 2.555242 2.449734 3.791882 3.805232 0.000000 2.159641 2.461794 4.891511 3.692688 2.848918 2.468627 2.459925 1.407941 1.413071 4.283313 0.000000 5.575027 5.770007 1.270364 5.098720 2.604522 1.500921 3.915144 4.394630 2.495925 3.093151 3.817306 0.000000 7.184433 4.979692 4.185578 2.439803 2.452929 3.812268 2.771453 4.223999 4.907258 1.397190 5.073568 4.488850 0.000000 6.739753 4.041076 5.271593 1.346613 2.813800 4.265460 2.335652 3.642470 5.034306 2.438539 4.794247 5.295870 1.426708 0.000000 5.596585 6.606393 2.411691 6.411000 3.975672 2.614228 5.123123 5.261572 2.911224 4.619784 4.319334 1.531662 6.012784 6.751820 0.000000 3.127788 4.614936 3.950017 5.311815 3.453091 2.166595 3.932801 3.432259 1.091581 4.710339 2.156852 2.681523 5.901196 6.110861 2.469341 0.000000 7.071830 5.844937 2.089189 3.942966 2.178547 2.783664 3.441759 4.681005 4.175102 1.091094 4.937581 2.744236 2.178787 3.442707 4.243148 4.908285 0.000000 8.273386 6.031045 4.618197 3.412879 3.452886 4.718817 3.865039 5.316954 5.905636 2.170816 6.152903 5.165988 1.094492 2.188129 6.695244 6.858330 2.530526 0.000000 7.575916 4.618008 6.288187 2.076654 3.910055 5.360872 3.314021 4.486483 6.089078 3.436838 5.738152 6.377600 2.199475 1.096490 7.843509 7.172957 4.361598 2.532202 0.000000 6.685152 7.643251 2.474857 7.232079 4.743285 3.508984 6.008705 6.283327 3.990276 5.127346 5.402529 2.141563 6.517563 7.419406 1.100195 3.561635 4.534362 7.060591 8.491879 0.000000 5.263758 6.571607 3.146625 6.644138 4.323385 2.935350 5.323847 5.281436 2.904298 5.109218 4.224344 2.196900 6.470111 7.098181 1.105620 2.280500 4.838559 7.208646 8.187330 1.792165 0.000000 5.254139 6.555652 3.152590 6.627501 4.310820 2.926510 5.308593 5.266573 2.895955 5.097228 4.212448 2.196704 6.456019 7.082018 1.105494 2.279873 4.829887 7.195173 8.170439 1.793005 1.788070 0.000000 2.661802 0.998490 7.135010 3.688478 4.470771 4.739030 3.264687 1.960954 3.931782 5.699027 2.527584 6.205187 5.928491 5.035020 6.842849 4.624317 6.628687 6.993386 5.611562 7.919450 6.713032 6.697989 0.000000 0.6178926 0.2496800 0.1780268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5236 LenP2D= 18195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 2.27D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -639.554634923334 -639.054259554856 0.500375368478 -639.530198230451 -0.475938675595 -639.681576773045 -0.151378542594 -639.763140709742 -0.081563936697 -639.768557195295 -0.005416485553 -639.772259901992 -0.003702706697 -639.772973825763 -0.000713923771 -639.773103188621 -0.000129362859 -639.773119411241 -0.000016222619 -639.773122469795 -0.000003058554 -639.773122994063 -0.000000524268 -639.773123022554 -0.000000028491 -639.773123025635 -0.000000003081 -639.773123026116 -0.000000000481 -639.773123026129 -0.000000000013 -639.773123026143 -0.000000000014 -639.773123026 17 6.294705539683e+02 -3.277483391443e+03 1.113130455808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.00279255e-01 -8.76919826e-01 -5.39503749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011987319 -0.016039778 -0.000846688 -0.035340449 -0.008745158 0.000250302 0.049701538 0.050245841 0.035175193 -0.011850749 -0.013658515 -0.001661686 0.006792274 0.001982002 0.002451122 0.010132694 0.011180874 0.002006142 -0.008982555 0.002455460 0.000608153 0.007375525 0.014116197 0.000924671 -0.003019251 -0.015105187 -0.004277842 0.019192572 -0.011877773 -0.002888989 0.014166487 -0.000423607 0.000047467 -0.042262259 -0.044016988 -0.027863119 -0.013254672 0.016520990 0.001781396 0.008979172 0.010389159 0.001505508 0.011715315 -0.010595640 -0.011004136 0.000540116 0.002265558 -0.000313298 -0.005747956 0.000554507 0.000260174 0.002146442 0.002878531 0.000134565 -0.000531638 -0.000780074 -0.000059966 0.000349753 0.002608978 0.002836472 -0.004447471 -0.001046616 -0.002719318 -0.002115928 -0.004872874 0.002792256 0.008448358 0.011964112 0.000861623 0.050245841 0.015109831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.785079720957 -639.785104768403 -0.000025047446 -639.785104770366 -0.000000001963 -639.785104935289 -0.000000164924 -639.785104995098 -0.000000059809 -639.785105008496 -0.000000013398 -639.785105008627 -0.000000000131 -639.785105008672 -0.000000000044 -639.785105008679 -0.000000000007 -639.785105008688 -0.000000000009 -639.785105009 10 6.288210573526e+02 -3.254774605359e+03 1.102145680080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821112 -18.760964 -14.009898 -10.008951 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03865 0.96851 0.96016 0.80220 1.06371 0.67118 0.45193 0.85228 0.02207 0.01272 0.02670 1.13233 0.85935 0.95613 0.89594 1.00999 1.16173 1.27811 0.23754 0.30796 0.49166 1.13253 0.85916 0.97384 0.87547 1.22213 1.17406 0.97019 0.35739 0.31367 0.37078 1.15978 0.83025 0.89261 0.75113 1.17222 0.91858 0.82495 0.25990 -0.10490 0.26216 1.17436 0.81378 0.75267 0.46823 0.90506 0.92083 0.77362 -0.19476 -0.13901 0.19914 1.17432 0.81385 0.74724 0.49281 0.89440 0.90272 0.81360 -0.05838 -0.22180 0.21467 1.17432 0.81381 0.75697 0.43476 0.90820 0.87036 0.81319 0.18674 0.02746 0.23177 1.17445 0.81383 0.77783 0.30524 0.78637 0.94837 0.79319 0.01302 -0.16996 0.15385 1.17439 0.81387 0.75520 0.57394 0.90588 0.95268 0.75329 0.03203 0.11512 0.21957 1.17441 0.81396 0.75948 0.56260 0.98516 0.90062 0.71853 0.20482 -0.02055 0.20329 1.17444 0.81395 0.72651 0.77548 0.89119 0.79298 0.86839 0.28371 0.03193 0.31284 1.17466 0.81378 0.79120 0.35112 0.88962 0.88202 0.67562 0.07500 0.04427 0.17128 1.17440 0.81407 0.75634 0.52658 0.91740 0.94235 0.75135 -0.03445 0.10177 0.23325 1.17444 0.81414 0.77171 0.50700 0.92044 0.91084 0.74780 0.16279 0.14391 0.21517 1.17420 0.81424 0.72590 0.72307 0.93591 0.88195 0.91901 0.25885 0.16431 0.19788 0.51545 0.22373 0.50377 0.17210 0.51295 0.25298 0.51580 0.23537 0.50555 0.22616 0.50542 0.25429 0.50553 0.25416 0.47349 0.18050 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 I O O N C C C C C C C C C C C H H H H H H H H 0.129900 -0.330756 -0.249222 0.033328 0.326082 0.226565 -0.217585 0.403807 -0.295965 -0.302310 -0.671430 0.131432 -0.183051 -0.368233 -0.795311 0.260821 0.324121 0.234071 0.248829 0.268292 0.240292 0.240308 0.346015 0.00000 -2.00533853e-02 -9.50982845e-01 -1.54448047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0510 -2.4172 -0.3926 2.4494 -108.2854 -84.7986 -103.1772 2.9204 1.0500 3.5043 -9.5316 13.9551 -4.4235 2.9204 1.0500 3.5043 34.7178 135.5550 66.1109 28.2563 -17.7237 19.1113 30.2104 34.5361 24.1028 4.3805 -2652.0627 -2654.0904 -252.6535 -235.5434 74.5043 -238.8441 -178.2326 43.2028 -250.0364 -832.8896 -478.9440 -556.1892 -60.8594 18.9463 -113.8962 0 -639.785105 3.555E-9 2.437E-5 -7.0865326,10.3752905,-3.288758,2.1712536,0.7806788,2.6053816 C01 [X(C11H8I1N1O2)] -0.0200534 -0.9509828 -0.154448 @ 0.000014066 -0.000001214 -0.000002112 0.000005407 0.000013642 0.000008563 0.000042309 -0.000019485 0.000009926 0.000000005 -0.000049042 -0.000000664 0.000031767 -0.000012823 0.000009276 0.000083041 0.000015506 -0.000004578 -0.000038025 0.000040916 -0.000012832 0.000023870 -0.000029412 -0.000012719 -0.000037003 -0.000017728 0.000010018 -0.000022970 0.000036172 -0.000004166 -0.000011937 0.000007014 0.000001549 -0.000101181 0.000008778 -0.000013427 -0.000045168 -0.000007963 0.000003455 0.000028159 0.000028788 0.000013501 0.000010850 0.000024393 0.000031200 0.000000517 0.000011946 -0.000003641 -0.000003980 -0.000011689 0.000007061 -0.000000424 -0.000001426 -0.000007143 -0.000015063 -0.000009167 -0.000007183 0.000008924 0.000008888 0.000001801 0.000017573 -0.000007372 -0.000006489 0.000014114 -0.000002203 -0.000017274 -0.000004851 -0.000026519 -0.000004122 305.0276699999999 AuxInfo=1/0/N:15,13,10,14,9,12,5,6,11,7,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:23IOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s4s5;s2s7;s6;s5;s1s8s9;s3s6;s10;s4s13;s12;s9;s10;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000296032 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0276699999999 0 1 AuxInfo=1/0/N:15,13,10,14,9,12,5,6,11,7,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:23IOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s4s5;s2s7;s6;s5;s1s8s9;s3s6;s10;s4s13;s12;s9;s10;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22671.inp" -scrdir="/scratch/" chk=000296032-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000092 0.000038 0.032475 0.007603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.0227570321 167 387 167 52 52 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 23 23 23 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 0 305.0276699999999 AuxInfo=1/0/N:15,13,10,14,9,12,5,6,11,7,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:23IOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s4s5;s2s7;s6;s5;s1s8s9;s3s6;s10;s4s13;s12;s9;s10;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.323456 0.000000 6.773596 6.574682 0.000000 5.500857 2.694615 5.397279 0.000000 5.008345 3.743610 2.989939 2.497558 0.000000 4.452443 4.270527 2.431225 3.802100 1.454310 0.000000 4.467497 2.413203 4.434510 1.381544 1.450876 2.512834 0.000000 3.100604 1.375707 5.226658 2.410093 2.513012 2.895882 1.453072 0.000000 3.106517 3.743951 3.668247 4.221328 2.457492 1.408436 2.841573 2.460898 0.000000 6.442925 4.862072 2.851441 2.851904 1.437017 2.555242 2.449734 3.791882 3.805232 0.000000 2.159641 2.461793 4.891511 3.692688 2.848918 2.468627 2.459925 1.407942 1.413071 4.283313 0.000000 5.575027 5.770007 1.270364 5.098720 2.604522 1.500921 3.915144 4.394630 2.495925 3.093151 3.817306 0.000000 7.184434 4.979693 4.185578 2.439804 2.452929 3.812269 2.771453 4.224000 4.907258 1.397190 5.073569 4.488850 0.000000 6.739753 4.041076 5.271593 1.346614 2.813799 4.265461 2.335652 3.642470 5.034306 2.438540 4.794247 5.295870 1.426708 0.000000 5.596584 6.606393 2.411691 6.411000 3.975673 2.614228 5.123123 5.261572 2.911224 4.619784 4.319334 1.531662 6.012785 6.751820 0.000000 3.127788 4.614936 3.950017 5.311815 3.453092 2.166594 3.932801 3.432260 1.091581 4.710340 2.156852 2.681523 5.901197 6.110861 2.469340 0.000000 7.071830 5.844937 2.089189 3.942966 2.178547 2.783664 3.441759 4.681005 4.175102 1.091093 4.937581 2.744236 2.178788 3.442707 4.243148 4.908285 0.000000 8.273385 6.031045 4.618198 3.412880 3.452885 4.718817 3.865039 5.316954 5.905636 2.170816 6.152903 5.165988 1.094492 2.188129 6.695244 6.858331 2.530526 0.000000 7.575916 4.618008 6.288187 2.076655 3.910055 5.360873 3.314022 4.486483 6.089079 3.436839 5.738152 6.377601 2.199475 1.096490 7.843509 7.172958 4.361598 2.532202 0.000000 6.685152 7.643250 2.474856 7.232078 4.743285 3.508984 6.008704 6.283327 3.990275 5.127346 5.402529 2.141563 6.517562 7.419406 1.100195 3.561635 4.534361 7.060590 8.491879 0.000000 5.263758 6.571607 3.146624 6.644138 4.323386 2.935350 5.323847 5.281437 2.904298 5.109218 4.224344 2.196900 6.470112 7.098181 1.105620 2.280500 4.838559 7.208646 8.187330 1.792165 0.000000 5.254139 6.555652 3.152590 6.627502 4.310821 2.926510 5.308594 5.266574 2.895955 5.097228 4.212448 2.196704 6.456019 7.082019 1.105494 2.279872 4.829887 7.195173 8.170440 1.793005 1.788069 0.000000 2.661802 0.998490 7.135010 3.688478 4.470771 4.739030 3.264687 1.960954 3.931782 5.699027 2.527584 6.205187 5.928492 5.035020 6.842849 4.624317 6.628687 6.993386 5.611563 7.919450 6.713032 6.697989 0.000000 C11H8INO2 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 0 305.0276699999999 AuxInfo=1/0/N:15,13,10,14,9,12,5,6,11,7,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:23IOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s4s5;s2s7;s6;s5;s1s8s9;s3s6;s10;s4s13;s12;s9;s10;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6178926 0.2496801 0.1780268 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= 5565 NPrTT= 28527 LenC2= 5236 LenP2D= 18195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 2.27D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -639.571342346869 -638.948629300702 0.622713046168 -639.528691849441 -0.580062548739 -639.653908511059 -0.125216661618 -639.775691977135 -0.121783466075 -639.778394507263 -0.002702530128 -639.784332035021 -0.005937527758 -639.785056229786 -0.000724194765 -639.785096804939 -0.000040575153 -639.785104549926 -0.000007744987 -639.785106302604 -0.000001752678 -639.785107225626 -0.000000923022 -639.785107407279 -0.000000181653 -639.785107421331 -0.000000014052 -639.785107422499 -0.000000001168 -639.785107422656 -0.000000000156 -639.785107422674 -0.000000000018 -639.785107422683 -0.000000000010 -639.785107423 18 6.288208602314e+02 -3.254774116596e+03 1.102145391910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523695 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777260. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.31D-15 1.39D-09 XBig12= 7.25D+02 1.72D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.31D-15 1.39D-09 XBig12= 2.14D+02 2.98D+00. 69 vectors produced by pass 2 Test12= 8.31D-15 1.39D-09 XBig12= 1.38D+00 2.98D-01. 69 vectors produced by pass 3 Test12= 8.31D-15 1.39D-09 XBig12= 1.80D-03 5.29D-03. 61 vectors produced by pass 4 Test12= 8.31D-15 1.39D-09 XBig12= 4.15D-07 7.30D-05. 14 vectors produced by pass 5 Test12= 8.31D-15 1.39D-09 XBig12= 2.63D-11 6.14D-07. 2 vectors produced by pass 6 Test12= 8.31D-15 1.39D-09 XBig12= 6.98D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.610 8.450 190.477 0.037 -0.072 58.731 527.885 -22.212 420.282 0.287 -0.422 89.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.700S 2018-04-18T00:07:57.000+02:00 -18.82112 -18.76097 -14.00990 -10.00896 -10.00231 -9.97866 -9.96678 -9.94845 -9.94837 -9.94795 -9.94207 -9.92635 -9.92472 -9.90752 -1.00834 -0.95561 -0.88083 -0.80626 -0.74885 -0.71929 -0.71793 -0.67195 -0.66375 -0.60804 -0.59619 -0.57641 -0.53898 -0.50066 -0.47854 -0.47668 -0.45142 -0.42728 -0.41861 -0.41250 -0.39899 -0.38933 -0.37439 -0.37133 -0.35925 -0.35481 -0.35058 -0.33891 -0.33611 -0.32226 -0.31139 -0.28110 -0.27163 -0.26761 -0.24420 -0.21876 -0.21577 -0.20273 -0.11676 -0.09566 -0.07175 -0.07020 -0.00906 0.00947 0.02533 0.03264 0.03644 0.04745 0.08936 0.10945 0.11235 0.11701 0.12194 0.12784 0.14320 0.15126 0.16018 0.16646 0.16721 0.18998 0.19505 0.21704 0.22680 0.23633 0.24129 0.24894 0.25512 0.25992 0.26961 0.28633 0.29843 0.30197 0.31292 0.32747 0.33048 0.33940 0.34185 0.34965 0.35230 0.35632 0.36483 0.37225 0.38416 0.39104 0.40196 0.40530 0.41399 0.42947 0.43622 0.44703 0.46081 0.47197 0.48117 0.49628 0.51468 0.54917 0.55593 0.56461 0.58429 0.59423 0.61466 0.62680 0.62691 0.64265 0.68488 0.70586 0.73688 0.74294 0.74365 0.75770 0.76622 0.80309 0.82089 0.86723 0.87402 0.89633 0.91701 0.95551 0.98046 1.00654 1.03579 1.04403 1.05479 1.05894 1.07158 1.10630 1.11511 1.13771 1.17498 1.19375 1.19971 1.27231 1.30875 1.39483 1.41990 1.47824 1.68234 1.72504 13.50024 22.24298 22.45484 22.49846 22.55260 22.57672 22.58962 22.61973 22.66983 22.68702 22.72083 22.76813 31.53406 41.50051 41.54001 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 I O O N C C C C C C C C C C C H H H H H H H H 0.129971 -0.330724 -0.249229 0.033267 0.326209 0.226589 -0.217534 0.403536 -0.295734 -0.302307 -0.671556 0.131412 -0.183085 -0.368199 -0.795316 0.260791 0.324079 0.234087 0.248831 0.268279 0.240290 0.240308 0.346035 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 I O O N C C C C C C C C C C C 0.129971 0.015311 -0.249229 0.033267 0.326209 0.226589 -0.217534 0.403536 -0.034943 0.021772 -0.671556 0.131412 0.051002 -0.119368 -0.046439 0.00000 7.94654883e-01 5.44996636e-01 1.01393928e-02 2.48610040e+02 8.44971612e+00 1.90477128e+02 3.65728663e-02 -7.18785103e-02 5.87310237e+01 -6.3642 -5.4977 -0.0001 0.0003 0.0007 2.2034 39.9468 58.9488 104.4246 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 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 39.9414 58.9450 104.4238 118.5445 120.4136 175.6119 182.4324 231.6980 238.0957 298.6851 317.6556 335.6889 370.8949 424.7166 479.2461 480.2317 511.2266 540.5398 542.7280 581.9733 614.8937 659.4234 668.0865 685.8927 711.2407 823.3658 826.5024 842.9682 890.1731 901.4735 959.0940 986.0995 1021.3463 1026.6842 1038.0730 1050.5730 1121.0555 1175.0162 1196.8301 1235.0367 1259.7653 1264.9357 1329.6129 1366.8580 1373.4665 1384.0272 1406.3357 1445.1787 1454.6738 1469.6826 1490.7901 1527.4295 1558.4697 1577.6561 1592.0452 2987.4247 3073.8431 3125.8130 3126.0898 3159.5806 3181.9311 3190.4074 3416.3961 4.5922 7.1839 5.8005 4.9519 7.5353 1.0558 12.0629 4.3230 6.3062 5.2718 7.0007 6.7612 5.1493 3.8530 8.0838 2.2795 1.3782 3.4924 4.1347 7.3605 5.3456 3.4704 4.6401 6.6539 7.0117 1.6137 6.0028 3.7564 1.4103 4.7504 1.4398 2.1411 1.7462 1.3537 3.5994 2.4603 2.0505 1.8916 1.7760 1.6804 7.1825 1.9387 4.5202 1.4226 2.1456 2.0452 3.3589 2.2300 1.4075 1.0498 4.1955 7.2878 6.5165 6.6609 7.0305 1.0378 1.0977 1.0987 1.0898 1.0941 1.0909 1.0963 1.0646 0.0043 0.0147 0.0373 0.0410 0.0644 0.0192 0.2365 0.1367 0.2106 0.2771 0.4162 0.4489 0.4173 0.4095 1.0939 0.3097 0.2122 0.6012 0.7176 1.4688 1.1908 0.8891 1.2202 1.8443 2.0898 0.6445 2.4160 1.5727 0.6584 2.2745 0.7803 1.2266 1.0732 0.8407 2.2852 1.5999 1.5183 1.5388 1.4989 1.5102 6.7159 1.8277 4.7083 1.5660 2.3847 2.3082 3.9141 2.7440 1.7548 1.3359 5.4937 10.0178 9.3253 9.7681 10.4990 5.4569 6.1110 6.3247 6.2748 6.4351 6.5076 6.5748 7.3212 4.6715 1.6498 0.4180 2.1591 0.5959 1.5229 0.2504 4.4709 8.1030 4.7047 3.0870 2.7003 7.0600 4.5021 1.9286 16.7356 95.9298 0.2090 11.1180 34.8208 3.5008 0.5849 19.9911 5.3985 42.2797 38.2588 32.5939 13.3813 15.7460 17.6378 0.4213 26.6681 2.0525 4.2259 31.7222 69.2953 74.9800 31.7131 124.8877 19.4771 234.7162 67.5567 19.8790 59.7084 23.8447 11.0753 3.4245 44.9936 5.9727 20.5490 154.6730 190.0782 19.5498 80.1777 4.4914 3.0052 11.8128 12.5783 21.0234 22.0343 0.8045 20.2654 90.6216 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.36 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.01 -0.48 -0.07 -0.21 -0.44 0.08 0.21 -0.43 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.40 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.30 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.31 0.00 0.00 0.48 0.00 0.00 0.17 0.00 0.00 -0.07 0.01 0.00 -0.05 -0.01 0.00 -0.05 0.00 0.00 -0.44 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 -0.11 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