Gaussian 09 GINC-KIMIK2022 CBGUSER 000066059 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 62.0495 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18162.inp" -scrdir="/scratch/" chk=000066059.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066059 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 5 2 3 10 4 6 7 5 8 9 5 11 12 1.4758 1.4755 1.0202 1.4876 1.0947 1.0943 1.4874 1.0945 1.0948 1.3323 1.0797 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 6 1 1 1 5 5 8 2 2 5 3 3 4 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 3 10 10 4 6 7 6 7 7 5 8 9 8 9 9 5 11 11 4 12 12 106.5404 109.0717 109.0771 106.2499 110.3637 109.9619 110.7941 110.7266 108.7344 106.2732 109.9557 110.3576 110.7257 110.7915 108.7272 110.3266 124.6897 124.9805 110.3127 124.7004 124.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 10 2 2 2 10 10 10 1 1 6 6 7 7 1 1 8 8 9 9 2 2 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 4 6 7 4 6 7 5 8 9 5 8 9 5 11 5 11 5 11 4 12 4 12 4 12 3 12 3 12 -5.2745 -125.4481 114.5977 112.3339 -7.8397 -127.7939 5.2757 -114.6057 125.4568 -112.3291 127.7895 7.852 3.3607 -177.2648 123.2547 -57.3708 -116.0128 63.3616 -3.3618 177.2574 116.0177 -63.3631 -123.2612 57.358 0.0001 179.3787 -179.3722 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 989 LenP2D= 4041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.48D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00779 0.01305 0.01474 0.01864 0.01989 0.04259 0.05750 0.07126 0.07200 0.08057 0.08636 0.08842 0.09920 0.11323 0.14934 0.15966 0.21905 0.25145 0.29942 0.31462 0.34037 0.34268 0.34302 0.34315 0.34727 0.35417 0.36034 0.36205 0.44077 0.61811 RFO step: Lambda=-5.93312299D-06. 1 2 3 0.00249673 0.00001572 0.00000000 0.00002511 0.00001997 0.00001997 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.83689 2.83687 1.93882 2.88023 2.09748 2.09876 2.88022 2.09876 2.09748 2.56306 2.06762 2.06762 1.89772 1.95141 1.95142 1.82350 1.94327 1.94177 1.96488 1.92906 1.86312 1.82351 1.94178 1.94328 1.92905 1.96487 1.86310 1.93433 2.14980 2.19801 1.93433 2.14980 2.19800 -0.13734 -2.26278 1.94444 2.02566 -0.09978 -2.17574 0.13734 -1.94444 2.26279 -2.02566 2.17575 0.09979 0.08545 -3.10268 2.19659 -0.99153 -2.00490 1.09016 -0.08544 3.10267 2.00491 -1.09016 -2.19661 0.99150 0.00000 3.09350 -3.09349 0.00001 -0.00051 -0.00050 -0.00027 0.00020 -0.00008 0.00011 0.00020 0.00011 -0.00008 0.00043 -0.00011 -0.00011 0.00054 -0.00008 -0.00008 -0.00019 0.00013 0.00027 0.00001 -0.00010 -0.00011 -0.00019 0.00027 0.00013 -0.00010 0.00001 -0.00011 -0.00009 -0.00012 0.00022 -0.00009 -0.00012 0.00022 -0.00011 -0.00007 -0.00020 0.00013 0.00017 0.00004 0.00011 0.00020 0.00007 -0.00013 -0.00004 -0.00017 0.00003 0.00006 0.00007 0.00009 -0.00013 -0.00011 -0.00003 -0.00006 0.00013 0.00011 -0.00007 -0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00393 -0.00389 -0.00129 -0.00012 -0.00006 0.00050 -0.00010 0.00049 -0.00007 -0.00146 -0.00026 -0.00026 0.00246 0.00393 0.00390 -0.00150 0.00120 0.00172 0.00081 -0.00224 0.00003 -0.00151 0.00170 0.00118 -0.00223 0.00081 0.00007 -0.00014 -0.00242 0.00242 -0.00014 -0.00243 0.00244 -0.00525 -0.00595 -0.00791 0.00403 0.00333 0.00137 0.00524 0.00791 0.00593 -0.00406 -0.00139 -0.00338 0.00312 0.00004 0.00407 0.00099 0.00310 0.00002 -0.00310 -0.00002 -0.00311 -0.00003 -0.00402 -0.00094 -0.00001 -0.00334 0.00332 -0.00001 -0.00121 -0.00120 -0.00033 0.00182 -0.00026 0.00036 0.00182 0.00036 -0.00026 0.00149 -0.00006 -0.00006 0.00085 0.00242 0.00244 0.00023 0.00025 0.00220 -0.00043 -0.00088 -0.00127 0.00023 0.00220 0.00024 -0.00088 -0.00043 -0.00127 -0.00062 0.00012 0.00063 -0.00062 0.00011 0.00063 0.00037 0.00061 0.00059 0.00573 0.00596 0.00595 -0.00037 -0.00059 -0.00060 -0.00571 -0.00594 -0.00595 -0.00031 0.00244 -0.00010 0.00265 -0.00260 0.00015 0.00029 -0.00244 0.00258 -0.00015 0.00008 -0.00265 0.00001 0.00282 -0.00281 0.00000 -0.00513 -0.00508 -0.00163 0.00170 -0.00033 0.00085 0.00171 0.00084 -0.00033 0.00002 -0.00032 -0.00032 0.00327 0.00627 0.00625 -0.00125 0.00145 0.00391 0.00038 -0.00312 -0.00125 -0.00127 0.00389 0.00142 -0.00310 0.00038 -0.00122 -0.00077 -0.00230 0.00306 -0.00077 -0.00232 0.00307 -0.00489 -0.00536 -0.00734 0.00978 0.00931 0.00733 0.00489 0.00734 0.00534 -0.00979 -0.00734 -0.00934 0.00280 0.00248 0.00396 0.00365 0.00049 0.00018 -0.00281 -0.00247 -0.00052 -0.00018 -0.00393 -0.00360 0.00001 -0.00052 0.00051 -0.00002 2.83177 2.83179 1.93720 2.88194 2.09716 2.09961 2.88194 2.09961 2.09715 2.56308 2.06730 2.06730 1.90099 1.95768 1.95767 1.82225 1.94471 1.94568 1.96526 1.92595 1.86187 1.82224 1.94567 1.94471 1.92595 1.96525 1.86189 1.93356 2.14749 2.20107 1.93356 2.14749 2.20107 -0.14223 -2.26814 1.93710 2.03544 -0.09047 -2.16841 0.14223 -1.93710 2.26813 -2.03545 2.16840 0.09045 0.08825 -3.10019 2.20056 -0.98789 -2.00440 1.09034 -0.08825 3.10020 2.00439 -1.09034 -2.20054 0.98791 0.00000 3.09297 -3.09298 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000179 0.009977 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293474e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 5 2 3 10 4 6 7 5 8 9 5 11 12 1.5012 1.5012 1.026 1.5242 1.1099 1.1106 1.5241 1.1106 1.1099 1.3563 1.0941 1.0941 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 1 1 1 4 4 6 1 1 1 5 5 8 2 2 5 3 3 4 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 3 10 10 4 6 7 6 7 7 5 8 9 8 9 9 5 11 11 4 12 12 108.7316 111.8077 111.808 104.4788 111.3409 111.2555 112.5794 110.5272 106.749 104.4795 111.2558 111.3419 110.5267 112.579 106.7479 110.8291 123.1742 125.9367 110.8291 123.1747 125.9363 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 3 3 3 10 10 10 2 2 2 10 10 10 1 1 6 6 7 7 1 1 8 8 9 9 2 2 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 6 7 4 6 7 5 8 9 5 8 9 5 11 5 11 5 11 4 12 4 12 4 12 3 12 3 -7.869 -129.6478 111.408 116.0619 -5.7168 -124.661 7.869 -111.4081 129.6481 -116.0618 124.6611 5.7174 4.8958 -177.7703 125.8554 -56.8107 -114.8721 62.4617 -4.8955 177.7699 114.873 -62.4615 -125.8565 56.8089 -0.0002 177.2443 -177.244 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 62.0495 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; 0.000000 1.475799 0.000000 1.475549 2.365401 0.000000 2.370574 1.487607 2.315883 0.000000 2.370590 2.316233 1.487423 1.332300 0.000000 2.121506 1.094726 3.149897 2.137214 3.079227 0.000000 2.116172 1.094307 3.069263 2.136057 3.032286 1.779175 0.000000 2.115992 3.069388 1.094461 3.032113 2.136001 3.998355 3.476401 0.000000 2.121263 3.149976 1.094792 3.078989 2.137071 3.688001 3.998297 1.779274 0.000000 1.020186 2.050041 2.049887 2.994727 2.994745 2.195184 2.822667 2.822566 2.194958 0.000000 3.410826 2.281849 3.359362 1.079665 2.142431 2.656951 2.686596 4.019013 4.066630 3.979900 0.000000 3.410849 3.359721 2.281803 2.142477 1.079683 4.066863 4.019231 2.686651 2.656862 3.979902 2.570301 0.000000 7.8307516 7.6483251 4.1246358 -0.84640 -0.69761 -0.65502 -0.53829 -0.48823 -0.46934 -0.41924 -0.36237 -0.34870 -0.34376 -0.33334 -0.31031 -0.21861 -0.16319 -0.00991 0.06976 0.12022 0.13059 0.13409 0.13440 0.16330 0.16566 0.17994 0.21620 0.22879 0.23850 0.27332 0.28323 0.28783 0.32735 0.35336 0.37110 0.39181 0.41739 0.42463 0.43357 0.44033 0.53166 0.55615 0.66925 0.68059 0.69882 0.77524 0.88665 0.88763 0.94968 0.97872 1.03227 1.09441 1.15334 1.16201 1.16460 1.37311 1.49408 22.37502 22.58477 22.58513 22.73010 31.50441 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 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 -13.97232 -9.91089 -9.91087 -9.89169 -9.89105 -0.84640 -0.69761 -0.65502 -0.53829 -0.48823 -0.46934 -0.41924 -0.36237 -0.34870 -0.34376 -0.33334 -0.31031 -0.21861 -0.16319 -0.00991 0.06976 0.12022 0.13059 0.13409 0.13440 0.16330 0.16566 0.17994 0.21620 0.22879 0.23850 0.27332 0.28323 0.28783 0.32735 0.35336 0.37110 0.39181 0.41739 0.42463 0.43357 0.44033 0.53166 0.55615 0.66925 0.68059 0.69882 0.77524 0.88665 0.88763 0.94968 0.97872 1.03227 1.09441 1.15334 1.16201 1.16460 1.37311 1.49408 22.37502 22.58477 22.58513 22.73010 31.50441 0.59306 0.00000 0.00000 0.00000 0.00000 -0.09693 0.06858 0.00000 0.04418 -0.00001 -0.00573 0.02734 -0.00001 -0.00924 -0.00005 0.00549 -0.00001 -0.01334 0.03879 0.00000 0.05634 0.05198 0.00007 0.01172 0.00072 0.00001 0.00534 0.00058 -0.00001 -0.00703 -0.00001 -0.00325 0.01458 -0.00002 -0.00539 -0.00002 -0.00812 0.00002 0.05668 -0.00022 0.00001 -0.01687 -0.00002 -0.01278 0.01095 0.00003 -0.01359 -0.00001 -0.00034 0.01627 -0.07006 0.00009 -0.06311 -0.01228 -0.00002 -0.03404 0.00034 -0.00003 0.11534 -0.00699 -0.00811 -0.00023 0.00001 -1.76134 0.44320 0.00001 0.00006 0.00002 0.00000 -0.12400 0.08825 0.00000 0.05730 -0.00002 -0.00753 0.03570 -0.00001 -0.01209 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0.04180 -1.13176 0.34195 0.60891 2.52145 -1.79440 -3.16461 0.23079 -0.10548 -0.00030 -0.04035 -0.01781 -0.00753 0.00003 0.00021 -0.00036 -0.00051 -0.00005 0.01916 0.07174 -0.04218 -0.06067 0.15685 -0.10383 -0.09354 -0.03355 0.12034 -0.11663 -0.04843 -0.13087 -0.01165 0.01892 0.00038 0.03653 0.06441 0.07658 0.01517 -0.02667 0.03784 -0.06252 -0.06811 -0.00276 -0.00959 -0.04389 0.01314 0.01577 0.07361 -0.00328 -0.07107 0.20324 0.01108 0.01251 -0.07689 -0.09458 0.12181 -0.00973 0.03831 -0.12911 -0.00057 -0.06275 -0.04391 0.18208 -0.10369 -0.08132 0.02089 0.31877 -0.12678 0.19364 -0.98291 -0.53120 -1.00237 -0.17073 0.03303 -0.00028 -0.01418 -0.00587 -0.00209 0.00034 -0.00052 0.00121 0.00181 0.00010 -0.00423 0.00668 0.00249 -0.00850 0.04090 -0.02989 -0.06270 -0.01939 0.11737 -0.06572 -0.02928 -0.12714 -0.02440 0.05475 -0.00958 0.18454 0.19495 0.13869 -0.14993 -0.00893 0.01644 -0.80623 -1.19464 -0.07350 0.22394 -0.78351 -0.31557 -0.32561 1.22118 -0.04732 -1.35403 1.27628 0.23771 0.27389 -1.79369 -2.34742 1.37766 1.41766 -1.18645 -0.25615 -2.05457 -0.22095 0.82987 -0.60140 0.14526 0.32919 -0.04054 -1.13209 0.34220 -0.60574 2.55624 1.74445 3.16533 0.23260 -0.10546 -0.00259 0.04030 0.01789 -0.00747 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.15943 0.83091 0.84721 0.73665 1.04088 0.87983 1.11219 0.30311 0.06823 0.31096 1.17428 0.81426 0.73943 0.60603 0.84566 0.86795 0.95480 0.09415 0.10085 0.25252 1.17428 0.81426 0.73943 0.60593 0.84555 0.86819 0.95475 0.09404 0.10090 0.25254 1.17443 0.81416 0.76084 0.45746 0.91303 0.93463 0.76483 0.10095 0.06040 0.23813 1.17443 0.81416 0.76085 0.45741 0.91316 0.93457 0.76483 0.10118 0.06014 0.23811 0.52021 0.27164 0.51940 0.25147 0.51934 0.25159 0.52019 0.27171 0.51324 0.22383 0.51887 0.23639 0.51885 0.23638 0.9318 0.0011 1.3940 1.6767 -31.9628 -27.9447 -31.1215 -0.0044 -3.0118 -0.0029 -1.6198 2.3983 -0.7785 -0.0044 -3.0118 -0.0029 10.5097 0.0080 -0.4106 1.8046 0.0048 5.6987 -3.5447 -0.0021 -0.0510 0.0046 -203.6080 -210.0741 -48.6740 -0.0106 -8.5842 0.0149 -0.0001 -0.3108 -0.0009 -63.5940 -43.1992 -40.0473 -0.0089 0.4500 -0.0016 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; 0.000000 1.501219 0.000000 1.501207 2.440231 0.000000 2.391830 1.524155 2.373338 0.000000 2.391826 2.373345 1.524148 1.356311 0.000000 2.167576 1.109940 3.265664 2.203210 3.177561 0.000000 2.167024 1.110616 3.139987 2.177991 3.088383 1.782111 0.000000 2.167020 3.139994 1.110618 3.088379 2.177981 4.103667 3.534939 0.000000 2.167579 3.265677 1.109941 3.177558 2.203198 3.865469 4.103671 1.782101 0.000000 1.025980 2.109658 2.109651 3.073033 3.073031 2.289872 2.884680 2.884680 2.289885 0.000000 3.442779 2.311968 3.433483 1.094136 2.185999 2.712752 2.711332 4.084799 4.191188 4.074021 0.000000 3.442777 3.433490 2.311968 2.185997 1.094138 4.191192 4.084805 2.711326 2.712738 4.074020 2.640583 0.000000 7.4641146 7.4128645 3.9562118 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 989 LenP2D= 4023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.67D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -210.930188926026 -210.961642754181 -0.031453828156 -211.032001435530 -0.070358681348 -211.032684608109 -0.000683172580 -211.034063734552 -0.001379126442 -211.034068605131 -0.000004870580 -211.034069897851 -0.000001292719 -211.034151738017 -0.000081840167 -211.034151821930 -0.000000083913 -211.034151818603 0.000000003327 -211.034151831037 -0.000000012435 -211.034151832745 -0.000000001708 -211.034151832770 -0.000000000025 -211.034151832776 -0.000000000006 -211.034151832774 0.000000000001 -211.034151833 15 2.103737792332e+02 -8.395695641600e+02 2.437496151891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66606931e-01 4.38265319e-04 5.48434269e-01 1 2 3 4 5 6 7 8 9 10 11 12 7 6 6 6 6 1 1 1 1 1 1 1 -0.005451925 0.000118938 0.006354609 -0.008202145 0.018699230 -0.003026599 -0.008254730 -0.018984101 -0.003076939 0.012430836 0.012000559 0.000942742 0.012481132 -0.011888366 0.000950000 -0.002985393 0.010330725 0.004074083 -0.000904323 0.009344915 -0.006273020 -0.000863833 -0.009311199 -0.006194780 -0.002958364 -0.010326342 0.004039208 -0.007867523 -0.000004561 0.003410877 0.006291159 0.007692861 -0.000597122 0.006285108 -0.007672659 -0.000603059 0.018984101 0.008028242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -211.040300136653 -211.040332207088 -0.000032070436 -211.040331235320 0.000000971768 -211.040335621512 -0.000004386191 -211.040335656207 -0.000000034696 -211.040335661206 -0.000000004999 -211.040335661323 -0.000000000117 -211.040335661322 0.000000000001 -211.040335661328 -0.000000000006 -211.040335661 9 2.099277644247e+02 -8.325939407743e+02 2.405692725741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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= 2080 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 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 -13.974115 -9.919243 -9.919226 -9.898549 -9.898034 -0.827031 -0.686683 -0.647405 -0.536850 -0.484807 -0.461838 -0.405940 -0.356732 -0.347841 -0.341663 -0.332197 -0.309834 -0.215431 -0.160171 -0.015569 0.070122 0.110473 0.124442 0.127346 0.127615 0.159207 0.161763 0.176656 0.205409 0.221396 0.236731 0.274331 0.280609 0.285068 0.328977 0.342354 0.363929 0.391511 0.392614 0.414416 0.428565 0.433838 0.497933 0.564252 0.654014 0.666996 0.705922 0.761951 0.880466 0.886119 0.948192 0.981438 1.021514 1.072396 1.124803 1.144581 1.153305 1.363173 1.448821 22.371743 22.565106 22.581490 22.702381 31.491044 22.050431 15.958440 15.960304 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0.75725 0.09798 0.05931 0.24789 1.17449 0.81421 0.76067 0.47954 0.89824 0.92111 0.75725 0.09822 0.05906 0.24789 0.51360 0.28077 0.51309 0.26448 0.51309 0.26448 0.51360 0.28077 0.50720 0.22705 0.51275 0.25291 0.51275 0.25291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C H H H H H H H -0.322493 -0.423331 -0.423331 -0.210694 -0.210692 0.205625 0.222429 0.222427 0.205625 0.265753 0.234342 0.234341 0.00000 2.96894212e-01 2.38062848e-04 4.83249797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7546 0.0006 1.2283 1.4416 -31.6348 -27.4246 -31.4966 -0.0034 -3.1124 -0.0025 -1.4495 2.7607 -1.3112 -0.0034 -3.1124 -0.0025 8.4588 0.0031 -1.9021 1.3346 0.0046 5.2170 -4.0940 -0.0032 -0.4338 0.0045 -206.3658 -218.3805 -49.8897 -0.0074 -8.7274 0.0170 0.0000 0.3781 -0.0002 -65.6749 -43.9647 -42.1379 -0.0076 0.2661 -0.0015 0 -211.0403357 2.936E-9 4.216E-4 -1.0776358,2.0525167,-0.9748809,-0.0025219,-2.3140291,-0.001847 C01 [X(C4H7N1)] 0.2968942 0.0002381 0.4832498 @ 0.001397215 0.000004798 0.000811028 -0.001136554 -0.000386222 0.000006940 -0.001134553 0.000377285 0.000005030 0.000367711 0.000269085 -0.000081908 0.000368600 -0.000267241 -0.000080997 0.000105717 0.000060292 -0.000136800 0.000195271 0.000235950 -0.000031860 0.000194909 -0.000234585 -0.000031746 0.000105142 -0.000059045 -0.000136497 -0.000098409 -0.000000125 -0.000383275 -0.000181862 0.000071662 0.000030222 -0.000183187 -0.000071854 0.000029863 62.0495 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000066059 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H7N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18475.inp" -scrdir="/scratch/" chk=000066059-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 000066059 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 (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| 0.001442 0.000421 0.153514 0.050006 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.566538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 171.0565654141 64 148 64 19 19 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; 0.000000 1.501219 0.000000 1.501208 2.440232 0.000000 2.391830 1.524155 2.373338 0.000000 2.391826 2.373345 1.524147 1.356310 0.000000 2.167575 1.109939 3.265665 2.203210 3.177561 0.000000 2.167024 1.110616 3.139987 2.177991 3.088383 1.782111 0.000000 2.167020 3.139994 1.110618 3.088379 2.177981 4.103667 3.534939 0.000000 2.167578 3.265677 1.109940 3.177558 2.203198 3.865469 4.103671 1.782101 0.000000 1.025980 2.109658 2.109652 3.073033 3.073031 2.289872 2.884680 2.884680 2.289884 0.000000 3.442779 2.311968 3.433483 1.094137 2.185999 2.712752 2.711332 4.084799 4.191188 4.074021 0.000000 3.442777 3.433490 2.311968 2.185997 1.094138 4.191192 4.084805 2.711327 2.712738 4.074020 2.640583 0.000000 C4H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3/rA:12NCCC3C3HHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s1;s4;s5;/rC:;;;;;;;;;;;; 7.4641155 7.4128632 3.9562116 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= 990 NPrTT= 4977 LenC2= 989 LenP2D= 4023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 3.67D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -210.947820221528 -210.974654125080 -0.026833903551 -211.038108771465 -0.063454646386 -211.038796174774 -0.000687403309 -211.040287159722 -0.001490984948 -211.040291941171 -0.000004781448 -211.040293148086 -0.000001206916 -211.040339169884 -0.000046021797 -211.040339221909 -0.000000052026 -211.040339221835 0.000000000074 -211.040339227473 -0.000000005638 -211.040339227676 -0.000000000203 -211.040339227686 -0.000000000010 -211.040339227692 -0.000000000006 -211.040339228 14 2.099277615528e+02 -8.325939192647e+02 2.405692530701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082052. IVT= 31738 IEndB= 31738 NGot= 939524096 MDV= 937328119 LenX= 937328119 LenY= 937323582 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= 2080 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3056566. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.19D-15 2.56D-09 XBig12= 9.88D+01 7.37D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.19D-15 2.56D-09 XBig12= 2.55D+01 1.62D+00. 36 vectors produced by pass 2 Test12= 2.19D-15 2.56D-09 XBig12= 5.05D-02 5.39D-02. 36 vectors produced by pass 3 Test12= 2.19D-15 2.56D-09 XBig12= 8.29D-06 8.13D-04. 16 vectors produced by pass 4 Test12= 2.19D-15 2.56D-09 XBig12= 3.26D-10 3.58D-06. 3 vectors produced by pass 5 Test12= 2.19D-15 2.56D-09 XBig12= 4.21D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 163 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.549 0.000 45.094 0.000 1.210 32.055 113.218 0.001 66.451 0.000 2.256 48.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT111.500S 2017-05-31T01:51:51.000+02:00 -13.97412 -9.91924 -9.91923 -9.89855 -9.89803 -0.82703 -0.68668 -0.64741 -0.53685 -0.48481 -0.46184 -0.40594 -0.35673 -0.34784 -0.34166 -0.33220 -0.30983 -0.21543 -0.16018 -0.01557 0.07012 0.11047 0.12444 0.12735 0.12761 0.15921 0.16176 0.17665 0.20541 0.22138 0.23673 0.27429 0.28061 0.28506 0.32898 0.34235 0.36392 0.39151 0.39263 0.41441 0.42857 0.43385 0.49793 0.56426 0.65402 0.66700 0.70591 0.76194 0.88047 0.88612 0.94819 0.98144 1.02150 1.07238 1.12480 1.14458 1.15331 1.36318 1.44881 22.37175 22.56511 22.58149 22.70238 31.49104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C H H H H H H H -0.322480 -0.423362 -0.423363 -0.210670 -0.210667 0.205630 0.222428 0.222426 0.205630 0.265760 0.234334 0.234333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.056720 0.004696 0.004693 0.023664 0.023666 0.00000 -1.08934308e-07 2.70761006e-01 -4.98341645e-01 5.95488790e+01 1.78117866e-04 4.50939939e+01 -6.12453643e-05 1.20964207e+00 3.20551769e+01 -29.6828 -20.5548 -14.9619 -0.0007 -0.0005 0.0002 20.9723 382.0551 568.3129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.1248 382.0546 568.3080 674.9033 739.6223 783.7717 889.3644 906.4782 929.8651 964.6211 999.4883 1026.5093 1094.5002 1095.8490 1157.2027 1180.1129 1285.9127 1310.5210 1329.3571 1413.7763 1479.1698 1486.5811 1632.8685 2939.7612 2944.2417 2981.5366 2984.4126 3151.0464 3185.5768 3486.8127 1.6486 2.0568 1.9140 1.1593 2.8118 5.7025 2.0527 2.0091 1.1754 3.1069 1.7110 1.6991 5.0671 1.1081 1.0906 1.1713 1.2273 1.6750 1.5387 1.1882 1.0803 1.0919 6.0194 1.0605 1.0625 1.0996 1.1018 1.0862 1.1082 1.0766 0.0008 0.1769 0.3642 0.3111 0.9063 2.0639 0.9566 0.9727 0.5988 1.7033 1.0070 1.0549 3.5764 0.7840 0.8605 0.9611 1.1957 1.6950 1.6021 1.3992 1.3926 1.4217 9.4560 5.3996 5.4266 5.7591 5.7821 6.3544 6.6260 7.7119 14.0112 0.0096 129.4548 65.0241 11.5412 0.0055 2.1576 7.5438 0.9519 5.7653 0.0403 13.5053 24.0237 0.8771 2.0657 1.9105 0.4592 0.2728 1.6909 14.7008 2.1186 4.4001 0.8287 145.8041 20.7605 11.9002 85.3257 5.6482 22.2075 0.0533 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.04 0.14 0.02 0.00 -0.12 -0.02 0.00 -0.12 0.00 -0.01 0.05 0.00 -0.01 0.05 -0.16 0.06 -0.31 0.27 -0.04 -0.26 -0.27 -0.04 -0.26 0.16 0.06 -0.31 0.00 -0.40 0.47 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.01 -0.01 -0.06 0.01 0.01 0.06 -0.01 0.01 0.21 -0.01 -0.01 -0.21 -0.17 0.20 -0.29 0.23 -0.22 -0.22 0.23 0.22 0.22 -0.17 -0.20 0.29 -0.06 0.00 0.00 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