Gaussian 09 GINC-KIMIK2102 CBGUSER 000022459 EM64L-G09RevD.01 30-Apr-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 78.0522 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27275.inp" -scrdir="/scratch/" chk=000022459.chk nprocshared=8 mem=21GB #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 000022459 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 3 4 4 4 5 6 2 4 5 6 5 6 7 8 9 10 11 1.3416 1.4408 1.3601 1.3348 1.3127 1.3656 1.0928 1.0928 1.0926 1.081 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 4 1 5 1 1 1 7 7 8 1 1 3 2 2 3 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 5 6 6 7 8 9 8 9 9 3 10 10 3 11 11 120.8566 111.2161 127.9273 100.93 102.3824 108.3958 108.3989 109.3968 110.6025 110.0006 110.0041 109.6726 123.7753 126.5521 115.7988 121.0599 123.1412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 5 2 2 4 4 1 1 6 6 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 2 2 4 4 4 4 4 4 5 5 5 5 6 6 5 5 6 6 6 6 7 8 9 7 8 9 3 10 3 10 3 11 1 10 2 11 179.949 0.0032 -60.0333 60.0617 -179.9828 119.9026 -120.0024 -0.0469 0.0156 179.9811 -179.9254 0.0401 -0.0212 -179.9918 -0.026 -179.9903 0.0306 -179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1072 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.30D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01153 0.01666 0.02215 0.02342 0.02411 0.02498 0.07662 0.07751 0.15632 0.15999 0.16000 0.16046 0.16677 0.20465 0.24039 0.32112 0.34376 0.34491 0.34593 0.35920 0.36193 0.39719 0.42413 0.46346 0.50865 0.54327 0.66261 RFO step: Lambda=-2.23538227D-05 EMin= 1.15265561D-02 1 2 3 0.00189633 0.00000540 0.00000000 0.00000408 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.63675 2.76626 2.61508 2.58072 2.56121 2.63073 2.08311 2.08310 2.08195 2.05391 2.05296 2.09857 1.91850 2.26612 1.78062 1.79917 1.92194 1.92196 1.90238 1.89992 1.90878 1.90878 1.92105 2.16211 2.20002 2.00543 2.12211 2.15565 3.14124 -0.00009 -1.04786 1.04745 3.14139 2.09341 -2.09447 -0.00053 -0.00046 -3.14144 3.14143 0.00046 0.00062 3.14143 0.00078 -3.14145 -0.00089 3.14149 0.00205 -0.00011 -0.00209 -0.00086 0.00016 -0.00056 -0.00009 -0.00009 -0.00015 0.00001 0.00004 -0.00039 -0.00029 0.00068 -0.00020 0.00018 0.00004 0.00003 0.00009 -0.00003 -0.00006 -0.00006 0.00033 -0.00003 -0.00030 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00005 -0.00002 0.00006 0.00001 0.00242 -0.00143 -0.00354 -0.00130 -0.00001 -0.00149 -0.00051 -0.00050 -0.00021 -0.00035 0.00018 0.00018 -0.00188 0.00170 0.00148 0.00076 -0.00165 -0.00164 0.00134 0.00075 0.00061 0.00061 0.00116 -0.00054 -0.00063 -0.00152 0.00108 0.00043 -0.00001 -0.00008 0.00053 -0.00063 -0.00004 0.00061 -0.00056 0.00003 -0.00029 0.00008 -0.00036 0.00002 0.00042 -0.00009 0.00051 0.00013 -0.00060 -0.00007 0.00489 0.00061 -0.00301 -0.00076 0.00063 -0.00014 0.00010 0.00009 -0.00032 0.00036 0.00007 -0.00343 0.00053 0.00290 -0.00266 -0.00125 0.00153 0.00140 -0.00038 -0.00088 -0.00084 -0.00085 0.00098 0.00102 -0.00200 0.00241 -0.00143 -0.00098 0.00082 0.00068 -0.00045 0.00032 -0.00011 -0.00027 0.00050 0.00006 0.00191 -0.00056 0.00175 -0.00072 -0.00309 0.00060 -0.00354 -0.00100 0.00425 0.00047 0.00731 -0.00082 -0.00655 -0.00206 0.00062 -0.00164 -0.00041 -0.00041 -0.00053 0.00001 0.00026 -0.00324 -0.00135 0.00460 -0.00119 -0.00049 -0.00012 -0.00024 0.00096 -0.00013 -0.00023 -0.00024 0.00215 0.00048 -0.00263 0.00089 -0.00035 -0.00054 0.00081 0.00060 0.00008 -0.00031 -0.00016 0.00033 -0.00005 0.00010 0.00162 -0.00047 0.00139 -0.00070 -0.00267 0.00051 -0.00303 -0.00088 0.00365 0.00040 2.64405 2.76544 2.60853 2.57866 2.56182 2.62910 2.08270 2.08269 2.08143 2.05392 2.05322 2.09532 1.91715 2.27071 1.77943 1.79868 1.92182 1.92172 1.90333 1.89979 1.90855 1.90853 1.92320 2.16259 2.19740 2.00631 2.12176 2.15511 -3.14114 0.00051 -1.04778 1.04715 3.14124 2.09374 -2.09452 -0.00043 0.00116 3.14128 -3.14036 -0.00025 -0.00205 -3.14124 -0.00225 3.14086 0.00275 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002089 0.000483 0.007306 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.948823e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 3 4 4 4 5 6 2 4 5 6 5 6 7 8 9 10 11 1.3953 1.4638 1.3838 1.3657 1.3553 1.3921 1.1023 1.1023 1.1017 1.0869 1.0864 -DE/DX = 0.0021|-DE/DX = -0.0001|-DE/DX = -0.0021|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 2 2 4 1 5 1 1 1 7 7 8 1 1 3 2 2 3 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 5 6 6 7 8 9 8 9 9 3 10 10 3 11 11 120.2389 109.9222 129.8388 102.0221 103.0851 110.1191 110.1201 108.9982 108.8573 109.3651 109.3648 110.0682 123.8797 126.0521 114.9024 121.5877 123.5099 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 4 5 2 2 2 5 5 5 2 2 4 4 1 1 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 2 2 4 4 4 4 4 4 5 5 5 5 6 6 5 5 6 6 6 7 8 9 7 8 9 3 10 3 10 3 11 1 10 2 -180.0204 -0.005 -60.0378 60.0145 179.9885 119.9434 -120.0043 -0.0303 -0.0265 180.009 -180.0092 0.0263 0.0353 -180.0091 0.0447 180.0082 -0.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.341561 0.000000 2.185245 2.287572 0.000000 1.440756 2.420384 3.585013 0.000000 1.360108 2.229422 1.312734 2.516869 0.000000 2.064112 1.334802 1.365551 3.454708 2.087294 0.000000 2.064851 2.706968 4.142190 1.092763 3.195033 3.839150 0.000000 2.064941 2.707235 4.143226 1.092832 3.195645 3.839860 1.796900 0.000000 2.077300 3.312222 3.903769 1.092610 2.639964 4.125602 1.790159 1.790253 0.000000 2.157121 3.256473 2.140570 2.856570 1.080987 3.147864 3.586328 3.587006 2.536339 0.000000 3.103736 2.105805 2.154631 4.441272 3.128113 1.079658 4.733148 4.733974 5.178820 4.159547 0.000000 9.3787813 3.8327293 2.7693517 -9.94045 -1.03246 -0.85539 -0.79114 -0.67427 -0.58610 -0.55120 -0.49584 -0.45866 -0.42353 -0.39877 -0.38145 -0.37555 -0.27269 -0.26767 -0.24334 -0.22604 -0.03481 0.00703 0.07936 0.08488 0.10522 0.13343 0.14299 0.14914 0.16544 0.18893 0.20180 0.20869 0.25745 0.27979 0.29541 0.30252 0.31161 0.33834 0.38557 0.40756 0.43996 0.51112 0.51538 0.52602 0.54070 0.59205 0.59876 0.61024 0.64413 0.75318 0.76429 0.82147 0.86852 0.97502 1.02934 1.04554 1.05397 1.10242 1.16117 1.23202 1.35466 1.39403 22.42742 22.47266 22.52487 31.36472 31.47601 31.49213 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 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 -14.09063 -14.03213 -13.99707 -9.96393 -9.95035 -9.94045 -1.03246 -0.85539 -0.79114 -0.67427 -0.58610 -0.55120 -0.49584 -0.45866 -0.42353 -0.39877 -0.38145 -0.37555 -0.27269 -0.26767 -0.24334 -0.22604 -0.03481 0.00703 0.07936 0.08488 0.10522 0.13343 0.14299 0.14914 0.16544 0.18893 0.20180 0.20869 0.25745 0.27979 0.29541 0.30252 0.31161 0.33834 0.38557 0.40756 0.43996 0.51112 0.51538 0.52602 0.54070 0.59205 0.59876 0.61024 0.64413 0.75318 0.76429 0.82147 0.86852 0.97502 1.02934 1.04554 1.05397 1.10242 1.16117 1.23202 1.35466 1.39403 22.42742 22.47266 22.52487 31.36472 31.47601 31.49213 0.59295 -0.00041 -0.00002 -0.00003 -0.00001 -0.00001 -0.08902 0.06488 0.04894 0.02673 0.01007 0.04585 -0.01371 0.00001 -0.00861 0.00941 -0.00003 -0.01215 -0.00865 -0.00006 -0.00003 0.02322 -0.00004 0.00003 -0.05302 0.03046 0.04558 0.01416 -0.01563 0.00001 -0.02229 0.00893 0.01329 -0.00007 0.01027 -0.01302 -0.00021 0.06796 -0.00372 -0.00004 -0.01562 0.00780 0.01754 0.01585 -0.00003 0.00110 -0.01285 -0.00006 -0.00770 -0.00003 0.01117 -0.00138 -0.01238 -0.00969 0.00586 0.03216 -0.05531 -0.00620 0.00009 -0.01107 -0.03879 -0.07916 0.04728 -0.08256 -0.01266 0.00960 -0.00362 -1.49622 -0.53664 0.75883 0.44318 -0.00025 -0.00003 0.00004 0.00005 -0.00003 -0.11408 0.08390 0.06328 0.03484 0.01318 0.05994 -0.01786 0.00002 -0.01135 0.01237 -0.00003 -0.01607 -0.01120 -0.00007 -0.00003 0.03085 -0.00005 0.00004 -0.07011 0.03908 0.05950 0.01752 -0.02013 0.00002 -0.03067 0.01145 0.01606 -0.00009 0.01567 -0.01704 -0.00028 0.09251 -0.00352 -0.00005 -0.02205 0.01268 0.02524 0.02160 -0.00003 0.00048 -0.01809 -0.00009 -0.01168 -0.00004 0.01591 -0.00104 -0.01875 -0.01453 0.00907 0.05069 -0.09265 -0.01044 0.00015 -0.01717 -0.06659 -0.13393 0.08020 -0.14046 0.00836 -0.00623 0.00229 1.63682 0.58966 -0.83428 0.01469 -0.00012 0.00005 0.00003 -0.00015 0.00021 0.32394 -0.24695 -0.18719 -0.10405 -0.04242 -0.18365 0.05454 -0.00007 0.03677 -0.03771 0.00012 0.05129 0.03505 0.00023 0.00011 -0.10051 0.00016 -0.00013 0.21413 -0.08075 -0.14377 -0.02062 0.03991 0.00006 0.12053 -0.02657 -0.00270 0.00015 -0.09811 0.03280 0.00104 -0.35161 -0.02093 0.00019 0.09814 -0.11649 -0.12218 -0.07458 -0.00001 0.04760 0.10005 0.00036 0.06374 0.00014 -0.05071 -0.02243 0.09778 0.12880 -0.05152 -0.40288 0.86511 0.08755 -0.00146 0.13742 0.69716 1.28624 -0.80179 1.54144 -0.00070 -0.00836 0.00553 -0.42966 -0.16370 0.23302 -0.01496 0.00225 -0.00041 0.00026 0.00113 -0.00092 0.22493 -0.19581 -0.14278 -0.11654 -0.07352 -0.17571 0.06964 -0.00002 -0.00451 -0.03548 0.00008 0.07447 0.07640 0.00037 0.00019 -0.20759 0.00031 -0.00041 0.87247 -0.81948 -1.25204 -0.50753 0.51480 -0.00162 -0.06023 -0.14042 -0.73751 0.00212 0.07292 0.94401 0.00205 -0.44122 0.18312 0.00001 -0.06353 0.71307 -0.28194 -0.51726 0.00247 -1.08705 -0.49140 0.00546 0.68109 0.00009 -1.31519 0.34193 0.90847 -0.81203 -0.19091 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15923 0.83099 0.85150 0.61674 1.00758 0.95717 1.12607 0.06547 0.04659 0.39773 1.15998 0.83010 0.90818 0.80437 0.95430 1.00022 0.91282 0.01404 0.14941 0.29116 1.15979 0.83034 0.89667 0.71532 1.09532 0.97351 0.86774 0.21324 0.02145 0.29683 1.17419 0.81443 0.74161 0.67756 0.76319 0.97754 0.98151 0.05821 0.18998 0.21313 1.17430 0.81433 0.78154 0.38472 0.85075 0.93243 0.84233 0.12247 0.10511 0.20656 1.17435 0.81425 0.79001 0.43222 0.90422 0.88763 0.82429 0.11133 0.14800 0.22725 0.51234 0.23093 0.51231 0.23098 0.51361 0.26076 0.51367 0.21590 0.51622 0.21998 3.4433 1.1327 0.0007 3.6248 -33.4243 -35.8603 -35.8005 5.6689 0.0020 -0.0015 1.6040 -0.8319 -0.7721 5.6689 0.0020 -0.0015 8.9102 9.9039 -0.0028 -2.4211 -10.4689 -0.0017 -0.4026 -1.4901 -0.0015 0.0038 -384.5512 -170.2079 -41.0288 15.1590 -0.0051 6.8017 -0.0015 0.0032 0.0005 -91.1926 -70.7298 -38.9145 -0.0027 -0.0031 -4.3092 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.395305 0.000000 2.244792 2.324671 0.000000 1.463844 2.479307 3.675800 0.000000 1.383841 2.275470 1.355332 2.579407 0.000000 2.146089 1.365659 1.392124 3.550157 2.151572 0.000000 2.113782 2.785458 4.254512 1.102334 3.278541 3.954706 0.000000 2.113793 2.785315 4.254575 1.102330 3.278860 3.954866 1.793255 0.000000 2.099203 3.380278 4.008424 1.101722 2.709108 4.233671 1.798425 1.798419 0.000000 2.184770 3.313529 2.179934 2.935888 1.086881 3.214143 3.682748 3.683097 2.629292 0.000000 3.193240 2.144644 2.188181 4.541384 3.199853 1.086379 4.854346 4.854421 5.291554 4.231930 0.000000 9.0299345 3.6299260 2.6328427 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1071 LenP2D= 4331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.76D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.090839615388 -281.087166514232 0.003673101156 -281.156298599456 -0.069132085224 -281.163963699086 -0.007665099630 -281.168264009322 -0.004300310236 -281.169207515927 -0.000943506606 -281.169249942232 -0.000042426304 -281.169251919929 -0.000001977698 -281.169250771316 0.000001148614 -281.169250792061 -0.000000020745 -281.169250799417 -0.000000007356 -281.169250805274 -0.000000005858 -281.169250805396 -0.000000000122 -281.169250805462 -0.000000000065 -281.169250805464 -0.000000000002 -281.169250805 15 2.805295149664e+02 -1.114494022803e+03 3.231919832205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35470860e+00 4.45625833e-01 2.78833979e-04 1 2 3 4 5 6 7 8 9 10 11 7 7 7 6 6 6 1 1 1 1 1 0.035365290 0.027540391 -0.000007884 0.002721247 -0.032857185 -0.000022844 -0.040136931 0.002839627 -0.000063423 0.004334760 -0.002482542 -0.000058362 0.024965177 0.031176342 0.000052712 -0.041513447 -0.026310483 0.000068994 0.006995732 -0.002817648 0.003114011 0.006985794 -0.002794283 -0.003065440 0.002768062 0.004711623 -0.000005739 0.001647621 0.003888441 -0.000007126 -0.004133306 -0.002894284 -0.000004899 0.041513447 0.016474732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -281.177313646976 -281.177337676774 -0.000024029798 -281.177331333465 0.000006343310 -281.177341211523 -0.000009878058 -281.177341450127 -0.000000238604 -281.177341460451 -0.000000010325 -281.177341464156 -0.000000003705 -281.177341464821 -0.000000000665 -281.177341464827 -0.000000000005 -281.177341464831 -0.000000000004 -281.177341465 10 2.799866680290e+02 -1.103488265735e+03 3.181035214959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 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 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 -14.093285 -14.034919 -14.002645 -9.971008 -9.956155 -9.947796 -0.998238 -0.836075 -0.776800 -0.671246 -0.573015 -0.547805 -0.489602 -0.443512 -0.422505 -0.397077 -0.376362 -0.372658 -0.274459 -0.258856 -0.242979 -0.223644 -0.045454 -0.002433 0.069906 0.080669 0.094074 0.119571 0.135061 0.146476 0.154152 0.185035 0.190012 0.207731 0.253310 0.275943 0.281419 0.297101 0.305408 0.339664 0.375150 0.385733 0.415784 0.480284 0.508839 0.518002 0.535011 0.588835 0.603371 0.609372 0.636947 0.738278 0.762572 0.817796 0.860544 0.965709 1.025771 1.039423 1.045717 1.087380 1.152013 1.231617 1.348266 1.385407 22.408717 22.456650 22.511674 31.372499 31.458719 31.472465 22.045948 22.048569 22.047818 15.955580 15.957540 15.954862 1.871565 2.051252 2.036624 1.694944 1.663729 1.700032 1.330132 1.145827 1.527239 1.301263 1.356000 1.163542 2.016779 1.685482 1.489338 1.949269 1.945685 1.883842 1.717116 1.130485 1.683684 1.619701 1.425909 0.851584 1.361932 1.227936 1.172946 1.526492 1.517798 1.555009 2.196217 1.281723 1.626645 1.282082 2.264657 2.876544 2.358553 3.468689 2.920640 2.092440 1.868886 2.111293 1.810395 2.028684 2.196491 2.585643 2.538372 2.375572 2.880577 2.515566 3.033776 2.517463 2.665855 2.564876 2.746835 3.849902 3.876240 3.632729 57.399580 57.401967 57.393818 80.094743 80.057433 80.066902 2.799866680290D+02 PT312.300S 2017-04-30T13:16:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.059066 -0.024571 -0.070222 -0.591352 -0.214554 -0.313545 0.256733 0.256713 0.225629 0.270435 0.263801 0.00000 -9.94780 -0.99824 -0.83607 -0.77680 -0.67125 -0.57301 -0.54780 -0.48960 -0.44351 -0.42251 -0.39708 -0.37636 -0.37266 -0.27446 -0.25886 -0.24298 -0.22364 -0.04545 -0.00243 0.06991 0.08067 0.09407 0.11957 0.13506 0.14648 0.15415 0.18503 0.19001 0.20773 0.25331 0.27594 0.28142 0.29710 0.30541 0.33966 0.37515 0.38573 0.41578 0.48028 0.50884 0.51800 0.53501 0.58883 0.60337 0.60937 0.63695 0.73828 0.76257 0.81780 0.86054 0.96571 1.02577 1.03942 1.04572 1.08738 1.15201 1.23162 1.34827 1.38541 22.40872 22.45665 22.51167 31.37250 31.45872 31.47247 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 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 -14.09329 -14.03492 -14.00265 -9.97101 -9.95616 -9.94780 -0.99824 -0.83607 -0.77680 -0.67125 -0.57301 -0.54780 -0.48960 -0.44351 -0.42251 -0.39708 -0.37636 -0.37266 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0.06882 0.40365 1.16012 0.83001 0.91436 0.82784 0.93508 0.96985 0.90703 0.03333 0.16561 0.30527 1.15991 0.83027 0.90045 0.75299 1.07002 0.95666 0.86293 0.22759 0.04101 0.30763 1.17423 0.81446 0.73982 0.68845 0.75060 0.97194 0.97634 0.06172 0.19233 0.21629 1.17440 0.81438 0.78282 0.39792 0.83102 0.92296 0.82641 0.10773 0.09754 0.21811 1.17444 0.81429 0.79123 0.44296 0.89085 0.87640 0.80814 0.09852 0.13522 0.23567 0.50826 0.23376 0.50825 0.23375 0.50972 0.26379 0.51008 0.21919 0.51122 0.22669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.090146 -0.048493 -0.109459 -0.586188 -0.173285 -0.267723 0.257986 0.257995 0.226492 0.270730 0.262090 0.00000 1.36948720e+00 4.42721186e-01 3.25916386e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4809 1.1253 0.0008 3.6583 -32.7768 -35.6777 -36.2717 5.9750 -0.0009 0.0009 2.1319 -0.7690 -1.3630 5.9750 -0.0009 0.0009 12.2618 10.2636 -0.0119 -2.2933 -11.7169 0.0003 0.1275 -1.5394 -0.0060 -0.0004 -397.9957 -174.5626 -41.9758 16.6828 -0.0295 7.0212 0.0089 -0.0188 0.0093 -94.6012 -74.3236 -40.2772 0.0067 -0.0116 -4.5758 0 -281.1773415 6.822E-9 9.526E-4 1.5850466,-0.5717178,-1.0133288,4.4422497,-0.0006332,0.0006373 C01 [X(C3H5N3)] 1.3694872 0.4427212 0.0003259 @ 0.000012458 0.004130786 0.000021874 -0.001737850 -0.001659559 0.000052919 -0.000061800 -0.000440046 0.000120154 -0.000129216 -0.000328796 0.000005722 0.001325502 -0.002063645 -0.000088030 0.000720707 0.000378216 -0.000112307 0.000005942 0.000061132 -0.000080707 -0.000000288 0.000061071 0.000079340 0.000021309 -0.000166008 -0.000000599 -0.000122914 0.000046998 -0.000000056 -0.000033849 -0.000020150 0.000001689 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000022459 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 78.0522 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16485.inp" -scrdir="/scratch/" chk=000022459-Freq.chk nprocshared=8 mem=21GB #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 000022459 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (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| 0.004127 0.000953 0.009673 0.003077 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.266146e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 224.2207435231 70 164 70 22 22 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.395306 0.000000 2.244792 2.324671 0.000000 1.463843 2.479307 3.675799 0.000000 1.383840 2.275470 1.355331 2.579406 0.000000 2.146089 1.365658 1.392125 3.550156 2.151572 0.000000 2.113783 2.785459 4.254512 1.102334 3.278542 3.954706 0.000000 2.113793 2.785316 4.254575 1.102331 3.278860 3.954866 1.793256 0.000000 2.099203 3.380278 4.008423 1.101722 2.709108 4.233670 1.798425 1.798419 0.000000 2.184769 3.313529 2.179934 2.935887 1.086881 3.214143 3.682747 3.683097 2.629292 0.000000 3.193240 2.144643 2.188181 4.541384 3.199853 1.086379 4.854347 4.854421 5.291554 4.231931 0.000000 C3H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;;s1;s1s3;s2s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 9.0299325 3.6299270 2.6328431 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= 1081 NPrTT= 5601 LenC2= 1071 LenP2D= 4331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.76D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.102691012733 -281.086887030761 0.015803981971 -281.164671218404 -0.077784187642 -281.171632262069 -0.006961043665 -281.176279700700 -0.004647438631 -281.177248805561 -0.000969104861 -281.177316845138 -0.000068039577 -281.177319883795 -0.000003038657 -281.177320328540 -0.000000444745 -281.177338602379 -0.000018273839 -281.177338608910 -0.000000006531 -281.177338629949 -0.000000021038 -281.177338634688 -0.000000004739 -281.177338636051 -0.000000001364 -281.177338636132 -0.000000000080 -281.177338636132 0.000000000000 -281.177338636133 -0.000000000001 -281.177338636 17 2.799866661822e+02 -1.103488235233e+03 3.181034868917e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013519. IVT= 34368 IEndB= 34368 NGot= 2818572288 MDV= 2815449066 LenX= 2815449066 LenY= 2815443725 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3986440. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.93D-15 2.78D-09 XBig12= 9.32D+01 5.06D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.93D-15 2.78D-09 XBig12= 4.85D+01 1.98D+00. 33 vectors produced by pass 2 Test12= 2.93D-15 2.78D-09 XBig12= 2.67D-01 1.15D-01. 33 vectors produced by pass 3 Test12= 2.93D-15 2.78D-09 XBig12= 1.94D-04 2.55D-03. 20 vectors produced by pass 4 Test12= 2.93D-15 2.78D-09 XBig12= 3.90D-08 3.78D-05. 5 vectors produced by pass 5 Test12= 2.93D-15 2.78D-09 XBig12= 3.01D-12 2.41D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.429 1.645 52.529 -0.001 0.000 27.659 114.123 -3.040 106.578 -0.003 0.004 40.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT94.500S 2017-04-30T13:16:59.000+02:00 -14.09328 -14.03493 -14.00265 -9.97101 -9.95615 -9.94780 -0.99824 -0.83608 -0.77680 -0.67125 -0.57302 -0.54781 -0.48960 -0.44351 -0.42251 -0.39708 -0.37636 -0.37266 -0.27446 -0.25886 -0.24298 -0.22365 -0.04546 -0.00243 0.06991 0.08067 0.09407 0.11957 0.13506 0.14650 0.15416 0.18504 0.19002 0.20774 0.25331 0.27595 0.28142 0.29710 0.30541 0.33966 0.37515 0.38573 0.41577 0.48028 0.50883 0.51799 0.53500 0.58884 0.60337 0.60937 0.63693 0.73827 0.76256 0.81779 0.86054 0.96570 1.02577 1.03943 1.04572 1.08737 1.15201 1.23162 1.34826 1.38541 22.40872 22.45664 22.51168 31.37250 31.45872 31.47246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.090113 -0.048514 -0.109448 -0.586150 -0.173330 -0.267736 0.257977 0.257986 0.226488 0.270752 0.262087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N N C C C -0.090113 -0.048514 -0.109448 0.156301 0.097423 -0.005649 0.00000 1.39645385e+00 3.48483457e-01 2.15678176e-04 6.14288597e+01 1.64482187e+00 5.25286350e+01 -6.93846843e-04 3.77149456e-04 2.76590820e+01 -17.4669 0.0001 0.0006 0.0007 10.9917 24.5652 93.1143 225.9814 344.7409 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 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 93.0798 225.9474 344.7398 627.5393 667.5321 673.5852 797.7918 840.0672 916.1165 957.1119 1030.0602 1114.8335 1126.3105 1186.7361 1231.9983 1256.0896 1303.1377 1379.2241 1415.5281 1455.7993 1458.3185 1490.9712 3008.5524 3104.8769 3120.2922 3243.3376 3258.5433 1.1046 3.1788 2.8593 3.9870 3.2312 4.8267 1.4677 1.3913 6.6381 4.3645 1.9450 2.3278 1.3287 1.6395 3.3595 3.0142 4.0638 3.6398 2.1538 1.5688 1.0408 1.0801 1.0330 1.1026 1.1020 1.0983 1.1007 0.0056 0.0956 0.2002 0.9251 0.8483 1.2903 0.5504 0.5785 3.2824 2.3557 1.2159 1.7046 0.9931 1.3604 3.0043 2.8020 4.0660 4.0794 2.5427 1.9589 1.3041 1.4147 5.5091 6.2628 6.3217 6.8070 6.8857 0.1115 3.0857 1.7226 4.0118 26.1379 6.3783 30.9396 19.9316 8.2441 16.7480 15.2069 26.1014 1.6935 4.9800 18.7622 7.0263 5.0087 3.6119 13.0377 26.8212 16.9141 15.9928 31.8373 14.9607 10.7046 1.1192 1.7910 7 7 7 6 6 6 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 0.49 0.32 -0.01 -0.49 0.33 0.00 0.00 -0.54 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.14 0.34 0.17 -0.23 -0.34 -0.17 -0.23 0.00 0.00 -0.54 0.00 0.00 0.20 0.00 0.00 -0.31 0.01 0.17 0.00 0.12 0.12 0.00 -0.08 -0.06 0.00 -0.01 -0.23 0.00 -0.12 0.11 0.00 0.08 -0.05 0.00 -0.22 -0.39 -0.01 -0.23 -0.39 0.01 0.39 -0.39 0.00 -0.26 0.16 0.00 0.16 -0.16 0.00 0.00 0.00 0.31 0.00 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 0.08 0.23 0.00 -0.05 -0.23 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.79 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 0.27 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.25 -0.04 0.01 0.01 0.04 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.49 0.00 0.00 -0.76 0.13 0.00 0.00 -0.14 0.02 0.00 -0.19 0.02 0.00 0.46 -0.01 0.00 -0.13 -0.04 0.00 -0.16 0.02 0.00 0.44 -0.01 0.02 0.44 -0.01 -0.02 0.42 0.01 0.00 -0.29 0.02 0.00 -0.14 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 0.01 -0.03 0.00 0.01 0.03 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.98 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.98 0.00 0.15 0.00 -0.22 0.11 0.00 0.38 -0.34 0.00 0.03 0.03 0.00 0.10 0.15 0.00 -0.25 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