Gaussian 09 GINC-KIMIK2028 CBGUSER 000203500 EM64L-G09RevD.01 6-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 138.1024 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s7;s8;s2;s2;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14858.inp" -scrdir="/scratch/" chk=000203500.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 000203500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 24 3 19 20 4 5 12 6 13 14 7 8 15 16 9 17 10 18 11 21 11 22 23 1.4446 0.9741 1.492 1.0157 1.0167 1.5402 1.5234 1.126 1.5275 1.108 1.1122 1.4017 1.4022 1.1049 1.1038 1.3981 1.0888 1.3973 1.089 1.398 1.0889 1.3988 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 19 2 2 2 4 4 5 3 3 3 6 6 13 3 3 7 1 1 1 4 4 15 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 19 20 20 4 5 12 5 12 12 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 9 17 17 10 18 18 11 21 21 11 22 22 10 23 23 110.0794 111.3253 110.5008 106.9738 108.8278 112.1849 106.0463 111.9506 108.2603 109.3314 111.7012 111.7238 109.6039 109.3307 109.6333 104.6008 119.5562 120.965 119.4699 104.0292 108.9298 108.7733 112.3178 112.4905 110.036 120.2224 120.1951 119.5825 120.2153 120.0883 119.6943 120.1461 119.864 119.9899 120.164 119.8817 119.9543 119.7823 120.1311 120.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 19 20 20 20 2 2 2 5 5 5 12 12 12 2 2 4 4 12 12 3 3 3 13 13 13 14 14 14 3 3 8 8 3 3 7 7 5 5 17 17 5 5 18 18 7 7 21 21 8 8 22 22 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 15 16 4 5 12 4 5 12 6 13 14 6 13 14 6 13 14 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 178.4741 58.5076 -61.4346 -58.7193 65.7216 -174.9852 -177.4406 -52.9997 66.2935 -173.8601 63.3151 -52.1498 61.5609 -61.264 -176.7288 -59.0236 178.1515 62.6867 112.0312 -66.8789 -125.2774 55.8124 -5.3175 175.7724 -179.6271 -61.9797 62.8258 -55.4485 62.1989 -172.9956 58.6795 176.327 -58.8675 -178.9186 1.0201 0.008 179.9467 178.883 -1.6507 -0.0281 179.4383 0.0399 179.995 -179.8992 0.0559 0.0004 179.8995 -179.4681 0.4311 -0.0676 179.9695 179.9775 0.0145 0.0475 -179.9896 -179.8516 0.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4098 LenP2D= 14462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.22D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00277 0.00360 0.00457 0.00992 0.01409 0.01902 0.02005 0.02092 0.02093 0.02109 0.02112 0.02114 0.02116 0.02127 0.03484 0.04272 0.05005 0.05288 0.05494 0.06174 0.06481 0.08506 0.11239 0.12288 0.13472 0.15666 0.15925 0.15999 0.16000 0.16001 0.16011 0.16196 0.16294 0.17152 0.19214 0.21998 0.22000 0.22163 0.23282 0.24206 0.24817 0.28085 0.30216 0.30671 0.31020 0.31211 0.32603 0.32975 0.33221 0.33291 0.34917 0.34935 0.34939 0.34979 0.35072 0.41662 0.41697 0.42041 0.44009 0.45026 0.45411 0.45805 0.45894 0.49630 0.55199 RFO step: Lambda=-2.88961874D-08. 1 2 0.00113284 0.00000051 0.00000062 0.00000054 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 A39 A40 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 2.78704 1.87095 2.80640 1.94115 1.94006 2.92622 2.91168 2.09649 2.89188 2.09485 2.08755 2.67831 2.68442 2.09740 2.10244 2.67425 2.07480 2.66677 2.07413 2.67008 2.07146 2.67651 2.07161 2.07077 1.90792 1.97443 1.97705 1.93822 1.88723 1.98625 1.86301 1.96661 1.87925 1.87588 1.98068 1.92302 1.88716 1.89202 1.90542 1.87255 2.10498 2.11139 2.06654 1.85362 1.93442 1.93221 1.93013 1.92056 1.89313 2.11175 2.08163 2.08980 2.10941 2.08948 2.08429 2.09509 2.09342 2.09468 2.09790 2.09338 2.09190 2.08566 2.09933 2.09819 3.09910 1.00191 -1.09965 -0.90682 1.29239 -2.92442 -3.13234 -0.93313 1.13324 -3.03836 1.11960 -0.92187 1.03415 -1.09108 -3.13255 -1.03140 3.12656 1.08509 2.02363 -1.09241 -2.10287 1.06428 -0.03535 3.13181 3.10722 -1.07601 1.01518 -1.03355 1.06641 -3.12559 1.00099 3.10095 -1.09104 -3.11566 0.02252 0.00101 3.13920 3.11976 -0.02454 0.00318 -3.14112 -0.00355 3.13824 3.14146 0.00006 -0.00484 3.13707 3.13945 -0.00182 0.00189 -3.14090 -3.13989 0.00050 0.00226 -3.13814 -3.13966 0.00313 -0.00003 0.00003 0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00018 0.00009 0.00008 -0.00016 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00020 -0.00032 -0.00026 -0.00006 0.00003 -0.00003 -0.00010 0.00007 0.00008 -0.00002 0.00004 0.00007 -0.00009 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00008 0.00005 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00037 -0.00034 -0.00042 -0.00062 -0.00077 -0.00067 0.00018 0.00003 0.00014 0.00013 0.00023 0.00017 0.00020 0.00030 0.00024 0.00010 0.00020 0.00014 0.00072 0.00049 0.00059 0.00036 0.00068 0.00045 0.00050 0.00057 0.00048 0.00047 0.00054 0.00045 0.00043 0.00049 0.00040 -0.00018 -0.00025 0.00005 -0.00002 0.00019 0.00018 -0.00004 -0.00005 -0.00003 -0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00005 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 0.00004 0.00007 0.00001 0.00002 0.00017 -0.00009 -0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00015 0.00001 -0.00009 0.00004 0.00011 -0.00009 -0.00002 0.00009 -0.00013 0.00005 -0.00012 -0.00011 -0.00005 0.00006 0.00019 0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00009 0.00003 0.00007 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00065 -0.00070 -0.00060 0.00006 0.00014 -0.00002 0.00030 0.00039 0.00023 -0.00059 -0.00046 -0.00056 -0.00075 -0.00062 -0.00071 -0.00064 -0.00051 -0.00060 0.00090 0.00087 0.00102 0.00099 0.00104 0.00100 0.00007 0.00009 0.00013 -0.00009 -0.00008 -0.00004 0.00014 0.00015 0.00019 -0.00015 -0.00010 -0.00012 -0.00007 0.00012 0.00017 0.00008 0.00014 0.00008 0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00017 0.00003 0.00025 0.00010 0.00010 0.00001 -0.00009 -0.00003 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00034 -0.00030 -0.00035 -0.00002 0.00014 -0.00012 -0.00011 0.00016 -0.00004 0.00002 -0.00008 -0.00004 -0.00014 0.00007 0.00018 0.00007 -0.00006 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00102 -0.00104 -0.00102 -0.00057 -0.00063 -0.00068 0.00048 0.00042 0.00037 -0.00046 -0.00023 -0.00039 -0.00055 -0.00032 -0.00047 -0.00053 -0.00030 -0.00046 0.00162 0.00136 0.00162 0.00135 0.00172 0.00145 0.00058 0.00065 0.00061 0.00038 0.00046 0.00041 0.00056 0.00064 0.00059 -0.00033 -0.00035 -0.00007 -0.00009 0.00031 0.00035 0.00004 0.00009 0.00004 0.00001 0.00007 0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00000 2.78687 1.87098 2.80665 1.94125 1.94016 2.92623 2.91158 2.09646 2.89195 2.09484 2.08753 2.67830 2.68441 2.09743 2.10247 2.67421 2.07480 2.66676 2.07414 2.67008 2.07146 2.67649 2.07160 2.07076 1.90790 1.97409 1.97674 1.93787 1.88721 1.98639 1.86288 1.96649 1.87941 1.87584 1.98071 1.92293 1.88712 1.89188 1.90549 1.87273 2.10505 2.11133 2.06654 1.85363 1.93448 1.93217 1.93011 1.92057 1.89309 2.11175 2.08161 2.08982 2.10942 2.08949 2.08428 2.09509 2.09343 2.09467 2.09789 2.09338 2.09192 2.08567 2.09931 2.09820 3.09808 1.00087 -1.10067 -0.90739 1.29176 -2.92511 -3.13185 -0.93271 1.13361 -3.03882 1.11936 -0.92226 1.03360 -1.09140 -3.13302 -1.03193 3.12625 1.08463 2.02525 -1.09105 -2.10125 1.06563 -0.03363 3.13326 3.10779 -1.07536 1.01578 -1.03317 1.06687 -3.12518 1.00156 3.10159 -1.09045 -3.11599 0.02217 0.00094 3.13911 3.12007 -0.02419 0.00322 -3.14103 -0.00351 3.13824 3.14153 0.00009 -0.00484 3.13707 3.13941 -0.00187 0.00190 -3.14092 -3.13985 0.00052 0.00222 -3.13814 -3.13969 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003791 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.259788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 24 3 19 20 4 5 12 6 13 14 7 8 15 16 9 17 10 18 11 21 11 22 23 1.4748 0.9901 1.4851 1.0272 1.0266 1.5485 1.5408 1.1094 1.5303 1.1085 1.1047 1.4173 1.4205 1.1099 1.1126 1.4152 1.0979 1.4112 1.0976 1.4129 1.0962 1.4163 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 19 2 2 2 4 4 5 3 3 3 6 6 13 3 3 7 1 1 1 4 4 15 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 19 20 20 4 5 12 5 12 12 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 9 17 17 10 18 18 11 21 21 11 22 22 10 23 23 109.316 113.1266 113.2765 111.0521 108.1304 113.8036 106.7425 112.6782 107.6732 107.4802 113.4849 110.1806 108.1264 108.4049 109.1726 107.2891 120.6063 120.9737 118.4043 106.2046 110.8338 110.7074 110.5886 110.0397 108.4681 120.9944 119.2684 119.7369 120.8602 119.7184 119.4212 120.0397 119.9439 120.0164 120.201 119.942 119.857 119.4998 120.2828 120.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 24 24 24 19 19 19 20 20 20 2 2 2 5 5 5 12 12 12 2 2 4 4 12 12 3 3 3 13 13 13 14 14 14 3 3 8 8 3 3 7 7 5 5 17 17 5 5 18 18 7 7 21 21 8 8 22 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 15 16 4 5 12 4 5 12 6 13 14 6 13 14 6 13 14 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 177.5651 57.4053 -63.0055 -51.9569 74.0484 -167.5572 -179.4698 -53.4644 64.93 -174.0852 64.1482 -52.8193 59.2523 -62.5142 -179.4817 -59.0949 179.1386 62.1711 115.9452 -62.5902 -120.4856 60.979 -2.0253 179.4393 178.0304 -61.6508 58.1654 -59.2182 61.1007 -179.0832 57.3527 177.6716 -62.5123 -178.5144 1.2904 0.058 179.8628 178.7491 -1.4059 0.1822 -179.9728 -0.2034 179.8076 179.9926 0.0037 -0.2775 179.741 179.877 -0.1045 0.1084 -179.9604 -179.9026 0.0286 0.1292 -179.802 -179.8893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s7;s8;s2;s2;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805257 0.000000 3.743264 1.491996 0.000000 2.343040 2.466087 1.540224 0.000000 4.322935 2.502682 1.523432 2.539164 0.000000 1.444574 3.831968 2.538778 1.527489 3.041997 0.000000 5.159620 3.518231 2.528337 3.650647 1.401745 3.764019 0.000000 4.623014 3.152135 2.546573 3.084154 1.402168 3.626526 2.421748 0.000000 6.096346 4.700893 3.818291 4.817041 2.427482 4.788038 1.398138 2.795355 0.000000 5.649478 4.432926 3.829616 4.402994 2.427046 4.680390 2.795006 1.397310 2.419494 0.000000 6.312549 5.075535 4.329045 5.124830 2.805826 5.179182 2.423347 2.423515 1.398047 1.398817 0.000000 4.054919 2.103029 1.126019 2.174179 2.173586 2.763429 2.594526 3.460431 3.991290 4.600234 4.813569 0.000000 2.536287 2.768021 2.205274 1.107990 2.829648 2.163638 4.130026 2.841005 5.109914 4.138644 5.116393 3.115691 0.000000 2.569801 2.647964 2.181464 1.112200 3.494983 2.170680 4.548092 4.101516 5.801867 5.458459 6.184838 2.519663 1.756679 0.000000 2.084058 4.227998 2.837547 2.199079 2.742745 1.104936 3.311197 3.131341 4.082445 3.937843 4.354548 3.172928 2.548520 3.108907 0.000000 2.081200 4.169519 2.846315 2.200325 3.477006 1.103772 3.879546 4.359682 4.986478 5.367745 5.637005 2.610081 3.100942 2.535935 1.809666 0.000000 5.372349 3.718576 2.728094 3.906232 2.164654 3.929000 1.088839 3.411587 2.154866 3.883819 3.406702 2.319354 4.618001 4.630867 3.669079 3.737730 0.000000 4.407252 3.080546 2.756285 2.902379 2.164036 3.682960 3.410948 1.089006 3.884318 2.155459 3.407842 3.835216 2.297681 3.810891 3.366938 4.577488 4.315488 0.000000 4.921006 1.015743 2.088069 2.674015 2.779343 4.128170 3.991373 2.951203 5.006052 4.223532 5.103010 2.970970 2.547529 2.916679 4.444509 4.686404 4.413200 2.573837 0.000000 5.696665 1.016674 2.078979 3.362349 2.674371 4.599162 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2.570303 3.670707 1.417301 3.778294 0.000000 4.818149 3.170177 2.577753 3.172840 1.420534 3.732953 2.437641 0.000000 6.193454 4.799288 3.877437 4.866529 2.465173 4.832014 1.415151 2.822008 0.000000 5.851070 4.480723 3.878242 4.496371 2.462910 4.790287 2.818817 1.411193 2.444039 0.000000 6.472696 5.161170 4.392899 5.206011 2.852330 5.265555 2.449692 2.451198 1.412943 1.416346 0.000000 4.105042 2.094159 1.109415 2.161409 2.152151 2.790875 2.600975 3.459381 4.014685 4.615039 4.841080 0.000000 2.615377 2.742359 2.193412 1.108546 2.848481 2.154525 4.142000 2.921451 5.152599 4.225862 5.190621 3.089013 0.000000 2.609924 2.616475 2.163912 1.104684 3.505663 2.161617 4.544534 4.175924 5.828534 5.540004 6.249046 2.480272 1.782437 0.000000 2.138077 4.221935 2.852211 2.183646 2.764007 1.109894 3.309310 3.208444 4.113088 4.025605 4.424347 3.186248 2.507053 3.090088 0.000000 2.138534 4.134243 2.817365 2.178651 3.428935 1.112562 3.784966 4.383338 4.922088 5.391183 5.625284 2.575058 3.084151 2.519350 1.803328 0.000000 5.372044 3.811196 2.763338 3.894782 2.176183 3.901043 1.097936 3.433376 2.179332 3.916750 3.442444 2.327585 4.605019 4.590149 3.635973 3.592178 0.000000 4.658182 3.059607 2.782171 3.022634 2.183681 3.826312 3.435553 1.097581 3.919549 2.172065 3.441452 3.837933 2.424133 3.923562 3.473266 4.652758 4.344564 0.000000 4.931771 1.027212 2.111623 2.638823 2.906864 4.119252 4.169928 3.077093 5.220538 4.392022 5.315546 2.976057 2.493342 2.830025 4.442812 4.640156 4.579027 2.626646 0.000000 5.782189 1.026634 2.112918 3.385257 2.758109 4.658501 3.553255 3.418661 4.650959 4.547307 5.070505 2.460630 3.691630 3.587751 4.924813 4.837848 3.715133 3.489434 1.693157 0.000000 6.965643 5.686071 4.749467 5.765459 3.454555 5.592930 2.180105 3.918164 1.096170 3.439402 2.178897 4.688743 6.150166 6.682086 4.876346 5.517336 2.506906 5.015712 6.198742 5.453985 0.000000 6.418244 5.206902 4.753219 5.205613 3.453415 5.529513 3.915057 2.176586 3.437854 1.096248 2.180308 5.587905 4.731507 6.232796 4.744619 6.249418 5.012992 2.497523 4.929376 5.300107 4.346289 0.000000 7.401745 6.222893 5.488672 6.269079 3.948131 6.248933 3.444521 3.444436 2.181449 2.183813 1.095802 5.915215 6.204805 7.325168 5.337729 6.604400 4.349316 4.345292 6.338983 6.081634 2.513881 2.513600 0.000000 0.990063 5.726711 4.575720 3.278141 5.011317 2.030113 5.615349 5.401813 6.473714 6.282271 6.776255 4.754490 3.517286 3.536512 2.394145 2.427860 5.724346 5.348218 5.853902 6.614770 7.151060 6.840606 7.631777 0.000000 1.6023751 0.6585009 0.5770120 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4090 LenP2D= 14387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.99D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.841835537700 -479.904063609836 -0.062228072136 -480.058674245842 -0.154610636006 -480.065050698532 -0.006376452690 -480.068235613196 -0.003184914664 -480.068337426316 -0.000101813120 -480.068351303080 -0.000013876765 -480.068353328844 -0.000002025764 -480.068624637119 -0.000271308274 -480.068625112954 -0.000000475835 -480.068625077485 0.000000035469 -480.068625160608 -0.000000083123 -480.068625161076 -0.000000000468 -480.068625161475 -0.000000000399 -480.068625161489 -0.000000000014 -480.068625161485 0.000000000004 -480.068625161 16 4.780349972104e+02 -2.310794654152e+03 7.564791786486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.63629333e-01 4.26310605e-01 4.18971401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016975884 0.004186124 -0.012291104 0.003896821 0.000228145 0.007069896 0.007105215 -0.008871279 0.001262413 0.002361740 -0.007084596 0.003742853 0.010492982 -0.007682612 0.007338865 0.001210692 0.001034890 -0.005195151 -0.001059086 -0.001811590 0.004257067 0.001874582 0.001726748 -0.005893476 -0.007586726 -0.000661004 0.008043637 -0.000349685 0.004950209 -0.009255571 -0.009936562 0.005187831 0.000758868 -0.001653417 0.005844284 -0.008649830 -0.003498179 0.002291949 0.001360890 -0.004363093 0.001110074 0.003715158 -0.006541201 -0.003332440 0.000967776 -0.005417662 -0.006537864 0.003584703 0.002564825 -0.003277921 0.003970855 0.003304662 0.000375900 -0.004247757 0.004436463 0.006140662 -0.012472719 -0.007975805 -0.010107072 0.003695854 -0.003426492 -0.000088754 0.003734928 -0.001292246 0.002866962 -0.003794276 -0.004500794 0.002593556 -0.000065637 0.003377083 0.010917800 0.008361761 0.016975884 0.005815450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.074091089681 -480.074116919709 -0.000025830028 -480.074116941472 -0.000000021763 -480.074117019310 -0.000000077839 -480.074117030626 -0.000000011316 -480.074117031223 -0.000000000597 -480.074117031258 -0.000000000035 -480.074117031265 -0.000000000007 -480.074117031 8 4.775845802494e+02 -2.296436172182e+03 7.495983987372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.752251 -13.972866 -9.937721 -9.934033 -9.911124 -9.908402 -9.908338 -9.907043 -9.906007 -9.905573 -9.888784 -0.916672 -0.809791 -0.771187 -0.698802 -0.675319 -0.670246 -0.593487 -0.551640 -0.541968 -0.510886 -0.463901 -0.453251 -0.434482 -0.420032 -0.405563 -0.400236 -0.385216 -0.374375 -0.362362 -0.332732 -0.329315 -0.317698 -0.307832 -0.295026 -0.289364 -0.270803 -0.228093 -0.226121 -0.210385 -0.176875 -0.041541 -0.037685 0.040989 0.066435 0.092006 0.096198 0.100357 0.106336 0.123324 0.129539 0.138631 0.143037 0.149654 0.160179 0.176670 0.178871 0.191079 0.198968 0.204023 0.212291 0.215767 0.237093 0.252873 0.271916 0.280714 0.294439 0.304676 0.308160 0.315560 0.330464 0.337179 0.346126 0.350906 0.361049 0.369872 0.384701 0.396159 0.405250 0.414584 0.421277 0.441167 0.447858 0.459071 0.481415 0.498314 0.501935 0.518220 0.532829 0.576037 0.601370 0.608279 0.621706 0.632247 0.649526 0.665959 0.686218 0.714424 0.733787 0.765053 0.786717 0.878934 0.889986 0.907364 0.922016 0.933877 0.946360 0.980797 0.989855 1.002249 1.034238 1.046036 1.077510 1.089389 1.104047 1.134008 1.177139 1.185367 1.236949 1.298108 1.312433 1.333496 1.447480 1.516995 1.661759 22.308323 22.505142 22.550030 22.555699 22.625571 22.653759 22.671943 22.686846 22.777516 31.485806 41.488773 29.119224 22.049209 15.960243 15.959602 15.955224 15.956044 15.955826 15.956318 15.954718 15.955102 15.956462 2.547853 1.672735 1.549428 1.589515 1.599010 1.613771 1.644638 1.400170 1.475308 1.368781 0.997620 1.448499 1.454103 1.184664 1.328748 1.252421 1.330547 1.187780 1.247170 1.411268 1.258995 1.312546 1.288844 1.399506 1.259803 1.986292 1.135934 1.268116 2.123644 1.676608 1.377268 1.433724 1.411238 1.276106 1.631668 1.236518 1.316704 1.111297 1.274779 1.232002 1.187463 1.255645 1.289036 1.347613 1.360290 1.242834 1.726442 1.339840 1.632476 1.145057 1.276566 1.283013 1.532600 1.277659 1.342383 1.221544 1.470611 1.547836 1.621858 1.386951 1.478391 1.644440 1.352183 1.755956 1.664353 1.498361 2.120721 1.981894 1.594827 2.102911 2.256922 1.833552 2.384172 1.988815 2.411707 2.118801 1.782888 1.745842 2.228169 2.083238 2.274167 2.498709 2.634134 2.097265 2.391435 2.065785 2.436737 2.358545 2.524908 2.588103 3.184087 2.998705 2.966627 2.927797 3.000305 3.075943 3.044036 2.728936 2.681575 3.004580 2.660607 2.840766 2.837820 2.565299 2.725839 2.659355 2.638132 2.797579 2.846531 3.161517 2.708222 3.071950 3.125178 4.601086 57.409841 57.411904 57.405354 57.405710 57.400911 57.394306 57.381596 57.392685 57.382151 80.073009 105.851898 4.775845802494D+02 PT829.500S Mon Nov 6 11:21:16 2017 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.443281 -0.522431 -0.324505 -0.403158 0.522104 -0.347304 -0.462390 -0.402612 -0.224167 -0.246237 -0.249866 0.211861 0.210438 0.249733 0.215023 0.189667 0.241415 0.236476 0.258740 0.259992 0.229356 0.229274 0.232789 0.339084 0.00000 -9.90840 -9.90834 -9.90704 -9.90601 -9.90557 -9.88878 -0.91667 -0.80979 -0.77119 -0.69880 -0.67532 -0.67025 -0.59349 -0.55164 -0.54197 -0.51089 -0.46390 -0.45325 -0.43448 -0.42003 -0.40556 -0.40024 -0.38522 -0.37438 -0.36236 -0.33273 -0.32932 -0.31770 -0.30783 -0.29503 -0.28936 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0.11365 -0.07621 0.01224 0.03477 -0.10366 -0.03448 -0.10993 -0.13400 -0.01194 0.22008 0.23090 -0.24057 -0.15679 0.26125 0.12663 0.02898 -0.03156 -0.02898 -0.00646 -0.00079 -0.02511 0.01943 0.01949 -0.01436 -0.00428 -0.01400 -0.03927 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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1.17437 0.81407 0.72652 0.62358 0.87301 0.83834 0.87525 0.07923 0.10895 0.18657 1.17428 0.81419 0.72803 0.60904 0.88914 0.89043 0.88852 0.15197 0.10074 0.14646 1.17445 0.81396 0.75764 0.40130 0.87886 0.80164 0.88938 -0.06630 0.05898 -0.22481 1.17443 0.81425 0.74269 0.62094 0.77920 0.87386 0.92206 0.08745 0.14780 0.17485 1.17440 0.81407 0.75173 0.55285 0.88525 0.82325 0.90291 0.12025 0.23639 0.18983 1.17438 0.81403 0.75061 0.54964 0.89223 0.81532 0.90646 0.14087 0.18081 0.17708 1.17442 0.81415 0.75581 0.52030 0.88886 0.80734 0.90524 0.09953 0.14595 0.10893 1.17442 0.81414 0.75541 0.52649 0.88118 0.81618 0.90528 0.03823 0.20680 0.11782 1.17442 0.81418 0.75478 0.53426 0.89890 0.81725 0.88643 0.15872 0.19349 0.01379 0.51778 0.27080 0.51241 0.28288 0.50957 0.24088 0.51520 0.27191 0.51535 0.30132 0.51609 0.25134 0.51644 0.25551 0.50309 0.23094 0.50259 0.23128 0.51619 0.25859 0.51619 0.25943 0.51588 0.25571 0.49103 0.16806 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.453185 -0.549964 -0.299878 -0.392789 0.514904 -0.337524 -0.450927 -0.401434 -0.220543 -0.235956 -0.246221 0.211421 0.204718 0.249549 0.212882 0.183329 0.232563 0.228056 0.265962 0.266125 0.225212 0.224375 0.228410 0.340913 0.00000 -8.41291802e-01 3.36170639e-01 3.36283673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1384 0.8545 0.8547 2.4563 -73.4852 -66.2385 -57.8180 2.1108 3.4326 1.3777 -7.6380 -0.3912 8.0292 2.1108 3.4326 1.3777 -60.3073 15.2419 -4.9256 -6.8198 21.8855 20.5074 2.8855 1.4355 5.8757 13.3301 -1872.7567 -570.9975 -375.6496 9.8323 -9.1877 127.1334 -22.1128 -40.6289 -37.4832 -369.3329 -320.5164 -140.2061 14.2616 38.3655 25.2483 0 -480.074117 6.17E-9 2.013E-5 -5.6786563,-0.2908781,5.9695344,1.5693642,2.5520664,1.024267 C01 [X(C9H13N1O1)] -0.8412918 0.3361706 0.3362837 @ -0.000014521 -0.000044425 -0.000005657 0.000052870 -0.000059235 -0.000006915 -0.000037004 0.000057801 0.000024094 0.000059308 0.000011998 -0.000022025 0.000028706 -0.000026741 0.000022387 0.000017829 0.000017436 -0.000016679 -0.000027542 0.000023884 -0.000018800 -0.000022166 0.000009849 0.000009140 0.000016781 -0.000006957 -0.000009249 0.000013704 -0.000007976 -0.000002340 0.000006726 -0.000003908 -0.000006077 -0.000017962 -0.000009781 -0.000004541 -0.000018129 0.000009194 0.000014221 -0.000022606 -0.000009025 0.000021508 -0.000010564 0.000004099 0.000007983 0.000000998 0.000000099 0.000011081 0.000000416 -0.000004233 -0.000001303 0.000003627 0.000001278 -0.000005786 -0.000011609 0.000015189 -0.000010460 -0.000017670 0.000001543 -0.000011323 -0.000000208 -0.000002664 -0.000008712 0.000007002 -0.000000950 -0.000000976 0.000002520 -0.000003502 -0.000005698 -0.000010505 0.000027027 0.000026125 138.1024 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s7;s8;s2;s2;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000203500 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s7;s8;s2;s2;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20527.inp" -scrdir="/scratch/" chk=000203500-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 000203500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000114 0.000038 0.050022 0.019292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.003060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.1790767713 136 316 136 41 41 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 24 24 24 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 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s7;s8;s2;s2;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852427 0.000000 3.819886 1.485082 0.000000 2.403480 2.456519 1.548487 0.000000 4.429109 2.535067 1.540793 2.571313 0.000000 1.474836 3.843098 2.574559 1.530319 3.086494 0.000000 5.220299 3.601990 2.570302 3.670707 1.417300 3.778294 0.000000 4.818149 3.170177 2.577753 3.172840 1.420534 3.732953 2.437641 0.000000 6.193454 4.799289 3.877437 4.866530 2.465173 4.832014 1.415152 2.822009 0.000000 5.851070 4.480723 3.878242 4.496371 2.462910 4.790288 2.818817 1.411193 2.444039 0.000000 6.472696 5.161170 4.392899 5.206011 2.852329 5.265555 2.449691 2.451198 1.412943 1.416346 0.000000 4.105042 2.094159 1.109414 2.161409 2.152151 2.790875 2.600974 3.459381 4.014685 4.615039 4.841080 0.000000 2.615377 2.742359 2.193412 1.108546 2.848482 2.154526 4.142000 2.921451 5.152600 4.225861 5.190620 3.089013 0.000000 2.609924 2.616475 2.163912 1.104684 3.505663 2.161617 4.544533 4.175924 5.828534 5.540004 6.249046 2.480272 1.782438 0.000000 2.138077 4.221935 2.852210 2.183646 2.764007 1.109895 3.309309 3.208444 4.113088 4.025605 4.424346 3.186248 2.507053 3.090088 0.000000 2.138534 4.134243 2.817365 2.178651 3.428935 1.112562 3.784966 4.383338 4.922088 5.391182 5.625283 2.575058 3.084151 2.519350 1.803328 0.000000 5.372044 3.811196 2.763338 3.894782 2.176183 3.901043 1.097936 3.433377 2.179333 3.916750 3.442444 2.327584 4.605019 4.590149 3.635973 3.592177 0.000000 4.658181 3.059607 2.782170 3.022633 2.183680 3.826311 3.435553 1.097580 3.919549 2.172065 3.441451 3.837932 2.424132 3.923561 3.473265 4.652757 4.344564 0.000000 4.931770 1.027212 2.111623 2.638822 2.906864 4.119252 4.169927 3.077093 5.220538 4.392022 5.315545 2.976056 2.493341 2.830025 4.442811 4.640155 4.579026 2.626645 0.000000 5.782188 1.026633 2.112918 3.385256 2.758109 4.658501 3.553255 3.418661 4.650960 4.547307 5.070505 2.460630 3.691629 3.587750 4.924813 4.837847 3.715134 3.489434 1.693156 0.000000 6.965643 5.686072 4.749467 5.765460 3.454555 5.592930 2.180106 3.918165 1.096170 3.439403 2.178897 4.688744 6.150167 6.682086 4.876346 5.517336 2.506906 5.015713 6.198742 5.453985 0.000000 6.418244 5.206901 4.753218 5.205612 3.453414 5.529513 3.915056 2.176585 3.437854 1.096247 2.180308 5.587904 4.731506 6.232796 4.744618 6.249417 5.012991 2.497523 4.929375 5.300106 4.346289 0.000000 7.401745 6.222893 5.488672 6.269080 3.948131 6.248934 3.444521 3.444436 2.181448 2.183814 1.095803 5.915215 6.204805 7.325168 5.337729 6.604400 4.349317 4.345293 6.338983 6.081635 2.513881 2.513601 0.000000 0.990063 5.726712 4.575720 3.278142 5.011318 2.030113 5.615349 5.401814 6.473715 6.282272 6.776255 4.754490 3.517286 3.536512 2.394146 2.427861 5.724346 5.348218 5.853902 6.614770 7.151061 6.840606 7.631778 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s7;s8;s2;s2;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6023749 0.6585010 0.5770121 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= 4278 NPrTT= 21591 LenC2= 4090 LenP2D= 14387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.99D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.858823187272 -479.916307513753 -0.057484326481 -480.063505990655 -0.147198476902 -480.070639276241 -0.007133285586 -480.073903613861 -0.003264337620 -480.074058206008 -0.000154592147 -480.074071617913 -0.000013411905 -480.074074232191 -0.000002614278 -480.074031052659 0.000043179531 -480.074031227675 -0.000000175015 -480.074031204989 0.000000022686 -480.074031268242 -0.000000063253 -480.074031272217 -0.000000003975 -480.074031272284 -0.000000000067 -480.074031272304 -0.000000000020 -480.074031272297 0.000000000007 -480.074031272 16 4.775850816384e+02 -2.296437026868e+03 7.495988371856e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 1.82D+02 6.02D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 3.59D+01 1.16D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 1.36D-01 4.42D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 2.23D-05 8.10D-04. 38 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 7.16D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 6.45D-13 9.47D-08. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 3.32D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.414 18.407 86.732 1.389 1.709 101.773 201.351 49.411 137.539 4.911 3.190 207.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830S Mon Nov 6 11:30:04 2017 -18.75225 -13.97285 -9.93772 -9.93402 -9.91110 -9.90839 -9.90833 -9.90703 -9.90599 -9.90556 -9.88878 -0.91667 -0.80978 -0.77117 -0.69879 -0.67531 -0.67024 -0.59349 -0.55164 -0.54196 -0.51088 -0.46389 -0.45325 -0.43448 -0.42003 -0.40556 -0.40023 -0.38521 -0.37437 -0.36236 -0.33273 -0.32931 -0.31769 -0.30783 -0.29502 -0.28936 -0.27081 -0.22809 -0.22612 -0.21039 -0.17687 -0.04153 -0.03768 0.04099 0.06644 0.09201 0.09622 0.10036 0.10634 0.12332 0.12954 0.13863 0.14304 0.14966 0.16018 0.17667 0.17888 0.19108 0.19897 0.20403 0.21230 0.21577 0.23709 0.25288 0.27191 0.28075 0.29444 0.30469 0.30817 0.31557 0.33047 0.33719 0.34615 0.35093 0.36105 0.36989 0.38473 0.39620 0.40535 0.41460 0.42131 0.44118 0.44788 0.45908 0.48142 0.49832 0.50197 0.51825 0.53283 0.57605 0.60138 0.60830 0.62172 0.63224 0.64961 0.66597 0.68627 0.71444 0.73380 0.76506 0.78672 0.87894 0.88999 0.90736 0.92202 0.93388 0.94637 0.98081 0.98986 1.00225 1.03426 1.04604 1.07753 1.08941 1.10404 1.13402 1.17714 1.18537 1.23697 1.29812 1.31243 1.33349 1.44747 1.51699 1.66176 22.30834 22.50515 22.55004 22.55571 22.62558 22.65377 22.67196 22.68686 22.77753 31.48582 41.48877 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.453160 -0.549920 -0.300000 -0.392782 0.515241 -0.337535 -0.450992 -0.401433 -0.220548 -0.236035 -0.246205 0.211407 0.204727 0.249563 0.212856 0.183332 0.232554 0.228005 0.265947 0.266101 0.225199 0.224389 0.228388 0.340900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.112260 -0.017872 -0.088593 0.061509 0.515241 0.058653 -0.218439 -0.173428 0.004651 -0.011647 -0.017817 0.00000 -8.28650054e-01 -4.40557229e-01 -2.30449384e-01 1.21414487e+02 1.84074931e+01 8.67321278e+01 1.38890734e+00 1.70913606e+00 1.01773398e+02 -15.0081 -8.7774 -7.4542 -0.0003 0.0001 0.0009 19.7656 59.2677 78.4847 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 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 18.4699 59.2551 78.4619 146.9879 171.0641 206.6928 251.5611 270.9227 288.4579 323.0015 400.0656 415.1604 494.8243 552.8780 574.4790 615.8946 654.3926 705.2508 746.5149 779.8995 838.6610 850.5555 915.8441 951.9903 972.0260 977.5811 988.8797 992.6561 1020.0560 1034.8085 1037.4873 1078.9098 1105.2575 1154.7760 1171.1223 1184.9178 1187.8482 1196.6610 1233.8378 1274.9120 1295.0655 1316.6035 1343.1502 1356.0713 1386.3200 1413.1221 1441.3094 1470.6043 1477.8349 1486.9814 1591.2542 1608.0743 1637.6678 2934.5500 2974.5966 2989.9047 2997.2567 3071.1548 3109.7356 3109.8527 3129.3381 3140.6860 3160.8414 3430.4659 3557.5688 3567.7037 3.8220 4.9550 2.2729 2.5920 3.3389 2.9804 1.1667 1.1342 3.5236 3.9212 2.7884 4.4543 3.5064 2.6723 2.1829 6.2993 1.8920 1.6736 2.3876 2.2385 1.2805 1.2493 1.4469 3.1921 1.4889 3.0963 5.7876 1.3140 2.2911 2.2436 1.5304 1.5671 2.9097 1.3590 1.0607 1.1838 1.4448 1.6543 1.4250 1.2072 1.3827 1.3964 1.3788 1.3627 4.8065 1.4574 2.1045 1.0887 2.2051 1.0863 5.9177 6.0545 1.0916 1.0581 1.0825 1.0851 1.0821 1.0999 1.0872 1.0871 1.0897 1.0954 1.1012 1.0447 1.0968 1.0665 0.0008 0.0103 0.0082 0.0330 0.0576 0.0750 0.0435 0.0490 0.1727 0.2410 0.2629 0.4523 0.5058 0.4813 0.4245 1.4079 0.4774 0.4904 0.7840 0.8022 0.5306 0.5325 0.7151 1.7045 0.8288 1.7434 3.3345 0.7628 1.4046 1.4155 0.9705 1.0748 2.0942 1.0677 0.8571 0.9793 1.2011 1.3957 1.2781 1.1561 1.3663 1.4261 1.4656 1.4765 5.4426 1.7147 2.5758 1.3873 2.8375 1.4151 8.8283 9.2244 1.7248 5.3688 5.6433 5.7152 5.7276 6.1125 6.1945 6.1945 6.2872 6.3659 6.4821 7.2436 8.1786 7.9979 0.0832 0.0588 11.8234 2.8442 7.4844 3.6043 40.8415 152.9003 3.9784 11.1688 1.0774 0.5084 13.5807 41.1084 59.6154 0.7032 255.6346 52.5509 19.4835 33.5456 15.7028 0.0939 1.4609 52.0909 4.1980 23.3653 0.0308 0.1462 20.9495 20.5777 7.7750 6.3733 4.7344 4.2077 0.1380 0.7953 5.5144 5.7602 35.3273 2.5523 7.0465 11.8670 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