Gaussian 09 GINC-KIMIK2026 CBGUSER 000126801 EM64L-G09RevD.01 3-Oct-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 148.12040000000002 1 1 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20323.inp" -scrdir="/scratch/" chk=000126801.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 000126801 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 3 6 20 8 11 12 4 7 13 5 14 15 6 16 17 18 19 8 9 21 10 22 11 23 24 25 26 27 1.5013 1.4993 1.0244 1.3761 1.3721 1.4797 1.5525 1.514 1.1282 1.5398 1.1062 1.0998 1.543 1.1033 1.1057 1.1063 1.1138 1.4023 1.4085 1.104 1.3947 1.1005 1.4001 1.1002 1.1033 1.111 1.1114 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 6 8 8 11 1 1 1 4 4 7 3 3 3 5 5 14 4 4 4 6 6 16 1 1 1 5 5 18 3 3 8 2 2 7 7 7 10 9 9 11 2 2 10 2 2 2 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 20 20 11 12 12 4 7 13 7 13 13 5 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 8 9 9 7 21 21 10 22 22 11 23 23 10 24 24 25 26 27 26 27 27 105.3307 111.3448 109.7445 120.7455 119.0907 120.1636 108.1279 111.0447 105.3564 114.3392 108.3008 109.2546 105.4901 110.3457 113.3722 110.8261 111.3185 105.5857 106.1804 111.3894 111.3596 111.449 110.9248 105.6371 107.6388 111.213 107.5015 112.8292 111.0247 106.5366 121.1061 120.151 118.7258 120.8026 118.4982 120.6993 119.6828 120.0948 120.2204 120.1641 120.6436 119.1918 119.8779 119.0923 121.0296 111.4502 111.3319 112.5562 107.7457 106.7191 106.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 6 20 20 20 3 3 3 20 20 20 11 11 12 12 8 8 12 12 8 8 8 11 11 11 1 1 1 7 7 7 13 13 13 1 1 4 4 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 9 9 3 3 8 8 7 7 22 22 9 9 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 7 13 4 7 13 5 18 19 5 18 19 7 21 7 21 10 24 10 24 25 26 27 25 26 27 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 6 16 17 6 16 17 6 16 17 1 18 19 1 18 19 1 18 19 2 21 2 21 10 22 10 22 11 23 11 23 2 24 2 24 25.2313 151.4325 -90.398 -93.6646 32.5365 150.706 -27.1794 -151.2443 92.4907 92.7798 -31.2851 -147.5501 -0.1083 179.9013 -179.9576 0.052 -0.1256 -179.9666 179.7221 -0.1189 -58.3891 61.9424 -178.2496 121.7607 -117.9078 1.9002 -13.5795 -133.3317 108.4764 -137.8293 102.4185 -15.7734 100.1098 -19.6424 -137.8343 -72.041 106.4396 50.6384 -130.881 172.1762 -9.3431 -3.099 118.4057 -123.9479 116.3355 -122.1598 -4.5134 -126.4693 -4.9646 112.6818 18.7711 141.851 -98.6345 -102.6955 20.3844 139.899 139.8999 -97.0202 22.4944 178.8878 -1.122 0.386 -179.6238 -178.9482 0.5385 -0.4316 179.0551 0.2076 179.9522 -179.2784 0.4662 0.0742 179.912 -179.6741 0.1637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4988 LenP2D= 17258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00182 0.00540 0.00646 0.01481 0.01639 0.01978 0.02036 0.02058 0.02076 0.02086 0.02108 0.02125 0.02157 0.02217 0.03869 0.04074 0.04558 0.05021 0.05144 0.05367 0.05686 0.05995 0.06769 0.07018 0.07433 0.07462 0.07521 0.08286 0.08433 0.09687 0.11295 0.14497 0.15419 0.15536 0.15999 0.16004 0.16023 0.16050 0.16126 0.20088 0.21147 0.21989 0.22520 0.23842 0.24260 0.25005 0.26381 0.26650 0.27436 0.30690 0.31100 0.31539 0.32186 0.32424 0.32484 0.32651 0.32717 0.33007 0.33071 0.33234 0.33353 0.33423 0.33541 0.33663 0.33687 0.33882 0.35628 0.41839 0.42977 0.43684 0.45502 0.46287 0.48402 0.49807 RFO step: Lambda=-3.57550957D-08. 1 2 0.00104437 0.00000062 0.00000275 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.83246 2.83387 1.95550 2.60906 2.59513 2.82897 2.94598 2.86356 2.10164 2.95676 2.08711 2.09417 2.97772 2.08362 2.08465 2.08117 2.08593 2.65383 2.69232 2.06369 2.66396 2.06810 2.65307 2.06418 2.06281 2.08160 2.08138 2.07686 1.80073 1.91560 1.91717 2.11218 2.06991 2.10109 1.84424 1.93024 1.85024 2.07624 1.88080 1.86986 1.79491 1.97648 1.91969 1.95611 1.92461 1.89099 1.83389 1.93526 1.94149 1.95061 1.93090 1.87296 1.86681 1.91655 1.89287 1.97551 1.92850 1.88234 2.13705 2.08677 2.05929 2.11600 2.02974 2.13742 2.09462 2.06661 2.12191 2.08813 2.11969 2.07534 2.09609 2.04347 2.14362 1.91195 1.91245 1.91261 1.91695 1.90534 1.90448 0.72305 2.99173 -1.27032 -1.31960 0.94908 2.97022 -0.55756 -2.70762 1.52263 1.48398 -0.66608 -2.71901 -0.00841 3.14007 3.13191 -0.00280 0.00647 -3.13956 -3.13382 0.00334 -1.07530 1.02878 3.11796 2.06502 -2.11408 -0.02490 -0.59669 -2.71135 1.45330 -2.77733 1.39119 -0.72734 1.37544 -0.73922 -2.85776 -2.39433 0.76072 -0.25587 2.89917 1.87999 -1.24815 0.24075 2.35105 -1.84926 2.36926 -1.80363 0.27925 -1.80575 0.30455 2.38742 0.18779 2.30086 -1.86923 -1.91238 0.20069 2.31379 2.28483 -1.88528 0.22782 -3.12697 0.00731 0.00137 3.13565 3.13611 -0.01579 0.00737 3.13866 -0.00929 3.13893 -3.14023 0.00798 0.00238 -3.13451 3.13753 0.00063 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00005 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00001 0.00007 0.00006 -0.00001 0.00000 0.00005 0.00002 -0.00002 0.00002 0.00019 -0.00001 -0.00003 -0.00014 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00000 -0.00010 0.00002 -0.00001 -0.00001 0.00004 0.00018 -0.00010 -0.00009 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00005 -0.00009 -0.00014 0.00013 0.00012 0.00004 -0.00005 0.00000 0.00009 -0.00021 0.00014 -0.00002 -0.00002 -0.00016 0.00015 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00037 0.00042 0.00044 0.00064 0.00068 0.00071 -0.00091 -0.00113 -0.00104 -0.00110 -0.00132 -0.00123 0.00006 -0.00001 0.00005 -0.00001 -0.00008 -0.00009 -0.00008 -0.00009 -0.00027 -0.00026 -0.00028 -0.00027 -0.00026 -0.00028 0.00025 0.00021 0.00026 0.00004 -0.00001 0.00004 0.00014 0.00009 0.00015 -0.00150 -0.00142 -0.00135 -0.00127 -0.00147 -0.00139 -0.00081 -0.00080 -0.00087 -0.00078 -0.00076 -0.00084 -0.00080 -0.00079 -0.00086 0.00110 0.00130 0.00136 0.00126 0.00146 0.00152 0.00123 0.00143 0.00148 0.00011 0.00018 0.00004 0.00011 -0.00019 -0.00011 -0.00011 -0.00003 0.00009 0.00005 0.00001 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00015 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00016 0.00000 0.00000 0.00006 0.00003 0.00002 -0.00008 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00012 -0.00012 0.00001 0.00001 -0.00002 0.00009 -0.00003 -0.00013 0.00016 -0.00013 0.00000 -0.00001 0.00008 -0.00001 0.00006 -0.00011 -0.00003 0.00007 0.00001 -0.00003 0.00007 -0.00010 -0.00002 0.00003 0.00000 -0.00005 0.00014 -0.00007 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00010 -0.00010 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00027 -0.00001 -0.00010 -0.00010 0.00016 0.00007 0.00033 0.00014 0.00023 0.00016 -0.00003 0.00006 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00039 -0.00037 -0.00041 -0.00037 -0.00035 -0.00038 0.00014 0.00003 0.00001 -0.00002 -0.00013 -0.00015 -0.00003 -0.00014 -0.00016 0.00005 0.00000 0.00028 0.00023 0.00022 0.00017 0.00006 0.00019 0.00015 0.00018 0.00031 0.00027 0.00012 0.00025 0.00021 -0.00021 -0.00011 -0.00013 -0.00030 -0.00020 -0.00022 -0.00026 -0.00016 -0.00018 -0.00012 -0.00012 -0.00008 -0.00007 0.00018 -0.00008 0.00013 -0.00013 -0.00013 -0.00014 0.00013 0.00013 0.00008 0.00008 0.00008 0.00008 0.00016 0.00008 0.00007 -0.00004 -0.00001 0.00006 -0.00014 -0.00001 0.00002 0.00025 0.00002 0.00000 -0.00022 -0.00001 0.00001 -0.00001 0.00004 0.00007 -0.00010 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00023 -0.00012 -0.00022 0.00003 0.00000 -0.00003 0.00013 0.00015 -0.00023 0.00008 -0.00017 -0.00001 -0.00001 0.00010 -0.00002 0.00010 -0.00010 -0.00007 -0.00001 -0.00014 0.00009 0.00019 -0.00006 -0.00007 0.00004 0.00009 -0.00026 0.00028 -0.00009 -0.00007 -0.00011 0.00010 0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00006 -0.00007 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00011 0.00041 0.00035 0.00054 0.00084 0.00078 -0.00058 -0.00100 -0.00081 -0.00094 -0.00136 -0.00117 0.00008 0.00001 0.00010 0.00003 -0.00010 -0.00012 -0.00012 -0.00013 -0.00066 -0.00063 -0.00068 -0.00064 -0.00061 -0.00067 0.00039 0.00023 0.00027 0.00002 -0.00014 -0.00011 0.00012 -0.00005 -0.00001 -0.00145 -0.00142 -0.00107 -0.00104 -0.00125 -0.00122 -0.00076 -0.00061 -0.00073 -0.00059 -0.00045 -0.00057 -0.00069 -0.00054 -0.00066 0.00089 0.00119 0.00123 0.00096 0.00126 0.00130 0.00096 0.00127 0.00130 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00019 0.00002 -0.00016 -0.00004 -0.00009 0.00014 0.00010 0.00008 0.00010 0.00013 0.00014 2.83262 2.83395 1.95558 2.60902 2.59512 2.82903 2.94585 2.86355 2.10166 2.95701 2.08713 2.09417 2.97750 2.08361 2.08466 2.08116 2.08597 2.65390 2.69222 2.06368 2.66399 2.06809 2.65306 2.06417 2.06281 2.08159 2.08138 2.07687 1.80050 1.91548 1.91695 2.11221 2.06991 2.10106 1.84438 1.93039 1.85001 2.07632 1.88063 1.86986 1.79490 1.97658 1.91967 1.95620 1.92451 1.89092 1.83389 1.93512 1.94158 1.95080 1.93084 1.87289 1.86684 1.91664 1.89261 1.97579 1.92840 1.88227 2.13693 2.08688 2.05930 2.11598 2.02980 2.13738 2.09463 2.06667 2.12184 2.08813 2.11967 2.07537 2.09607 2.04350 2.14361 1.91194 1.91242 1.91260 1.91699 1.90537 1.90446 0.72316 2.99214 -1.26997 -1.31906 0.94992 2.97099 -0.55814 -2.70861 1.52183 1.48304 -0.66743 -2.72018 -0.00833 3.14008 3.13200 -0.00277 0.00637 -3.13968 -3.13394 0.00320 -1.07596 1.02815 3.11728 2.06438 -2.11469 -0.02557 -0.59630 -2.71112 1.45357 -2.77731 1.39105 -0.72745 1.37556 -0.73926 -2.85777 -2.39578 0.75930 -0.25694 2.89813 1.87875 -1.24936 0.24000 2.35044 -1.84999 2.36867 -1.80407 0.27868 -1.80643 0.30401 2.38676 0.18867 2.30206 -1.86800 -1.91143 0.20195 2.31509 2.28580 -1.88401 0.22913 -3.12698 0.00737 0.00133 3.13568 3.13610 -0.01598 0.00740 3.13850 -0.00933 3.13883 -3.14009 0.00808 0.00247 -3.13441 3.13765 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.004841 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.865657e-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 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 3 6 20 8 11 12 4 7 13 5 14 15 6 16 17 18 19 8 9 21 10 22 11 23 24 25 26 27 1.4989 1.4996 1.0348 1.3807 1.3733 1.497 1.5589 1.5153 1.1121 1.5646 1.1045 1.1082 1.5757 1.1026 1.1031 1.1013 1.1038 1.4043 1.4247 1.0921 1.4097 1.0944 1.4039 1.0923 1.0916 1.1015 1.1014 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 6 8 8 11 1 1 1 4 4 7 3 3 3 5 5 14 4 4 4 6 6 16 1 1 1 5 5 18 3 3 8 2 2 7 7 7 10 9 9 11 2 2 10 2 2 2 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 20 20 11 12 12 4 7 13 7 13 13 5 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 8 9 9 7 21 21 10 22 22 11 23 23 10 24 24 25 26 27 26 27 27 103.174 109.7558 109.846 121.0191 118.5971 120.3837 105.6673 110.5945 106.0108 118.9596 107.7621 107.1353 102.8406 113.2441 109.9899 112.0767 110.2719 108.3458 105.0744 110.882 111.2391 111.7617 110.6323 107.3127 106.9601 109.8102 108.4537 113.1882 110.4946 107.85 122.4437 119.5634 117.9886 121.2379 116.2957 122.4651 120.013 118.4077 121.5765 119.6412 121.4493 118.9085 120.097 117.082 122.8205 109.5469 109.5751 109.5843 109.833 109.1677 109.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 6 20 20 20 3 3 3 20 20 20 11 11 12 12 8 8 12 12 8 8 8 11 11 11 1 1 1 7 7 7 13 13 13 1 1 4 4 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 9 9 3 3 8 8 7 7 22 22 9 9 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 7 13 4 7 13 5 18 19 5 18 19 7 21 7 21 10 24 10 24 25 26 27 25 26 27 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 6 16 17 6 16 17 6 16 17 1 18 19 1 18 19 1 18 19 2 21 2 21 10 22 10 22 11 23 11 23 2 24 2 41.4277 171.4137 -72.7838 -75.6077 54.3783 170.1808 -31.9456 -155.135 87.2405 85.026 -38.1633 -155.7878 -0.4817 179.9127 179.445 -0.1607 0.3707 -179.8835 -179.5546 0.1911 -61.61 58.9449 178.6461 118.3171 -121.1279 -1.4267 -34.1878 -155.3488 83.2679 -159.1295 79.7095 -41.6738 78.8069 -42.354 -163.7373 -137.185 43.5858 -14.6605 166.1102 107.7156 -71.5136 13.7941 134.7051 -105.9549 135.7487 -103.3403 15.9997 -103.4617 17.4492 136.7892 10.7593 131.8296 -107.0988 -109.5715 11.4988 132.5704 130.9112 -108.0184 13.0531 -179.1621 0.4188 0.0787 179.6596 179.6858 -0.9048 0.4224 179.8318 -0.532 179.8473 -179.9221 0.4571 0.1366 -179.594 179.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.421189 0.000000 1.501321 3.806349 0.000000 2.472776 4.408233 1.552499 0.000000 2.455735 5.458677 2.461297 1.539762 0.000000 1.499250 5.575645 2.385775 2.464937 1.543019 0.000000 2.485658 2.415874 1.513972 2.576777 3.719500 3.692707 0.000000 3.175274 1.376080 2.540138 3.093993 4.090874 4.236473 1.402324 0.000000 3.468919 2.784471 2.533425 3.731808 4.948562 4.788048 1.408523 2.418490 0.000000 4.645555 2.399361 3.811984 4.883696 6.134493 6.014434 2.423758 2.773218 1.394672 0.000000 5.033274 1.372074 4.309555 5.155973 6.343932 6.342565 2.795738 2.388860 2.422369 1.400129 0.000000 5.452719 1.479662 5.000468 5.344663 6.226886 6.447776 3.762158 2.462297 4.264071 3.758978 2.472291 0.000000 2.103294 4.579927 1.128180 2.187008 3.046320 2.849652 2.165966 3.453185 2.604601 3.995739 4.805017 5.895176 0.000000 3.304961 5.097240 2.197292 1.106186 2.192178 3.195044 3.186364 3.885483 4.061770 5.242382 5.675792 6.102199 2.319646 0.000000 3.162198 3.899192 2.230365 1.099807 2.193571 3.265815 2.658606 2.693394 3.890279 4.805568 4.805890 4.632522 3.042930 1.756977 0.000000 3.082930 5.515543 3.210984 2.197114 1.103311 2.200742 4.202536 4.210737 5.548060 6.595965 6.577462 6.030955 3.993093 2.951156 2.343669 0.000000 3.329851 6.454689 3.251956 2.198526 1.105668 2.195912 4.608605 5.094649 5.730289 6.976164 7.282605 7.245070 3.542995 2.337171 2.900014 1.759951 0.000000 2.161435 6.030972 3.324438 3.371056 2.220196 1.106256 4.444501 4.750508 5.588829 6.717849 6.903253 6.724906 3.891840 4.187665 3.982108 2.403133 2.822545 0.000000 2.119591 6.421264 2.887287 3.058460 2.203324 1.113802 4.316349 5.096302 5.203902 6.519825 7.040617 7.408884 2.922369 3.478414 4.032486 3.045110 2.372199 1.779260 0.000000 1.024362 3.950011 2.103047 2.970458 2.928945 2.081999 2.545519 2.801082 3.619350 4.570706 4.704093 4.809048 2.936995 3.959749 3.354322 3.222749 3.941304 2.310052 2.922317 0.000000 3.154305 2.135874 2.769996 2.887890 3.592324 3.897622 2.183104 1.103955 3.428778 3.876863 3.376700 2.642009 3.847696 3.828885 2.311521 3.452109 4.632765 4.250953 4.894252 2.653554 0.000000 3.652158 3.884886 2.744119 4.011145 5.169646 4.898565 2.179327 3.420507 1.100475 2.168219 3.421310 5.364475 2.340593 4.136470 4.410707 5.938217 5.805496 5.786871 5.077852 4.046152 4.347081 0.000000 5.525689 3.389553 4.703857 5.824052 7.096020 6.916569 3.427580 3.873231 2.172520 1.100233 2.161840 4.632945 4.690887 6.069664 5.808297 7.624271 7.884152 7.648486 7.318279 5.514329 4.976668 2.509372 0.000000 6.097158 2.138206 5.412640 6.222024 7.409155 7.414559 3.898878 3.381002 3.428532 2.184081 1.103296 2.670671 5.890129 6.723509 5.800796 7.585912 8.355763 7.930072 8.128210 5.705888 4.269268 4.341207 2.505526 0.000000 5.769772 2.150815 5.195681 5.213409 6.093929 6.568774 4.114089 2.782028 4.781901 4.422500 3.224964 1.110987 6.130597 5.909439 4.332528 5.784267 7.045439 6.859786 7.563229 5.192618 2.676637 5.863274 5.327740 3.462813 0.000000 5.357871 2.149635 5.212249 5.596578 6.232949 6.299628 4.128706 2.804344 4.776757 4.402616 3.201687 1.111365 6.185819 6.487254 4.949329 5.934112 7.299431 6.397790 7.308365 4.557248 2.719781 5.853684 5.298428 3.426017 1.795017 0.000000 6.418633 2.163034 5.927781 6.349779 7.301710 7.491594 4.577481 3.403503 4.806550 3.997877 2.599860 1.109161 6.739761 7.043046 5.642713 7.133889 8.310949 7.781241 8.422824 5.781559 3.729072 5.886351 4.670891 2.314724 1.781439 1.782018 0.000000 1.8767570 0.5473620 0.4778838 -10.10165 -10.09452 -10.09405 -10.07175 -10.02695 -10.01764 -10.00308 -1.11168 -0.97177 -0.93590 -0.89789 -0.83813 -0.81464 -0.80212 -0.75884 -0.74146 -0.67581 -0.66161 -0.64282 -0.63049 -0.60917 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15955 0.83073 0.85344 0.78577 0.90583 1.09649 0.99057 0.10137 0.31362 0.23440 1.15926 0.83097 0.84540 0.67512 1.01142 1.01351 1.04493 0.02201 0.06855 0.37238 1.17436 0.81399 0.72693 0.68702 0.83764 0.94509 0.81365 0.01684 0.21427 0.05824 1.17428 0.81418 0.72570 0.63597 0.87626 0.89717 0.89670 0.14205 0.18875 0.15457 1.17428 0.81426 0.72749 0.60366 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-1.2275 -38.1656 15.5501 -0.9264 -0.1900 5.9199 0.2357 -7.0662 -1822.4599 -502.8692 -268.7159 -16.4437 7.8981 -8.2016 -13.5027 3.4275 -24.8075 -387.9982 -436.8570 -148.4524 -17.8977 2.5840 7.3250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812393 0.000000 1.498874 3.827786 0.000000 2.437001 4.421708 1.558946 0.000000 2.471930 5.883082 2.441846 1.564648 0.000000 1.499622 6.042598 2.349479 2.492688 1.575742 0.000000 2.478045 2.426810 1.515330 2.648429 3.851826 3.724848 0.000000 3.691910 1.380653 2.559626 3.046165 4.521668 4.785775 1.404346 0.000000 2.919451 2.790036 2.540943 3.939207 4.906926 4.363018 1.424715 2.424856 0.000000 4.274192 2.406369 3.837324 5.093899 6.204345 5.739116 2.454854 2.788982 1.409707 0.000000 5.055230 1.373283 4.331956 5.276951 6.605121 6.449886 2.816742 2.397133 2.432275 1.403942 0.000000 6.108538 1.497025 5.032515 5.284731 6.814034 7.219101 3.782746 2.475054 4.286868 3.783472 2.491310 0.000000 2.098341 4.358090 1.112140 2.173705 2.804634 2.638590 2.127471 3.168890 2.883012 4.181299 4.771550 5.565176 0.000000 3.395998 4.566163 2.238108 1.104452 2.228660 3.362050 3.122801 3.228161 4.477902 5.534781 5.557568 5.239186 2.451737 0.000000 2.881413 4.145213 2.199901 1.108187 2.208558 3.113554 2.813650 2.867755 4.124629 5.105303 5.101649 4.849259 3.083672 1.793981 0.000000 3.155343 6.392457 3.299021 2.212177 1.102604 2.233155 4.558639 5.070000 5.637080 6.867941 7.180306 7.204103 3.841319 2.867991 2.362595 0.000000 3.291215 6.572695 3.092928 2.217117 1.103148 2.219218 4.551764 5.193742 5.612323 6.930185 7.329356 7.455802 3.086769 2.396456 3.034828 1.776682 0.000000 2.140371 6.770204 3.294138 3.344541 2.249992 1.101309 4.528373 5.570444 5.041412 6.366488 7.118429 7.939032 3.701696 4.283065 3.721070 2.426789 2.913439 0.000000 2.124910 6.607114 2.806779 3.143723 2.217961 1.103825 4.206492 5.364096 4.703592 6.112443 6.932380 7.836129 2.642056 3.784131 3.975789 3.028512 2.362632 1.782294 0.000000 1.034806 4.688650 2.089495 2.761546 2.881577 2.091256 2.650232 3.679597 3.039646 4.225047 4.919188 5.929588 2.964571 3.826163 2.799144 3.247035 3.878509 2.319918 2.957066 0.000000 4.074369 2.105866 2.826182 2.720449 4.273289 4.893334 2.193453 1.092057 3.438195 3.879051 3.356178 2.602683 3.439087 2.666082 2.405488 4.711545 4.868240 5.689323 5.521120 4.071270 0.000000 2.630334 3.884259 2.716420 4.243912 4.896733 4.031608 2.170496 3.410994 1.094390 2.191042 3.435188 5.380943 2.873915 4.878526 4.585247 5.675794 5.559669 4.633218 4.213143 2.895584 4.344416 0.000000 4.956891 3.386131 4.726681 6.073846 7.076903 6.436745 3.455105 3.880894 2.187975 1.092315 2.155660 4.645980 4.984184 6.553034 6.117232 7.752393 7.799318 6.989904 6.733286 4.898674 4.970211 2.552689 0.000000 6.121166 2.107705 5.422176 6.324316 7.676480 7.529579 3.906904 3.363014 3.441174 2.196341 1.091591 2.646783 5.841774 6.561878 6.087710 8.219681 8.403565 8.170719 8.015131 5.935350 4.211233 4.369018 2.523931 0.000000 6.459075 2.134927 5.206224 5.334947 6.898821 7.449963 4.106745 2.780867 4.760259 4.395541 3.194073 1.101533 5.576852 5.061168 5.027573 7.348370 7.396767 8.266024 7.979760 6.427661 2.653580 5.830102 5.283583 3.388279 0.000000 6.181906 2.135199 5.196390 5.199035 6.678757 7.199216 4.099231 2.762918 4.768442 4.411548 3.210660 1.101418 5.886903 5.215553 4.557648 6.903441 7.383038 7.825500 7.935854 5.867716 2.618557 5.838505 5.306143 3.414022 1.802709 0.000000 6.912732 2.133522 5.922808 6.310374 7.821571 8.116731 4.559026 3.381318 4.780169 3.966613 2.564496 1.099028 6.428863 6.304695 5.874666 8.218951 8.488724 8.806906 8.718690 6.692314 3.669892 5.858428 4.628512 2.244450 1.793380 1.792742 0.000000 2.0835065 0.5242992 0.4321740 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4961 LenP2D= 17122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.38D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.447952975550 -498.456089138472 -0.008136162923 -498.470852516656 -0.014763378183 -497.432254695435 1.038597821221 -498.623990451594 -1.191735756159 -498.626611280654 -0.002620829059 -498.638100637385 -0.011489356731 -498.638551359287 -0.000450721902 -498.638630944407 -0.000079585121 -498.638635034171 -0.000004089764 -498.638637689170 -0.000002654999 -498.638721725764 -0.000084036594 -498.638721419090 0.000000306673 -498.638721929557 -0.000000510467 -498.638721978749 -0.000000049192 -498.638721992677 -0.000000013928 -498.638721993188 -0.000000000511 -498.638721993215 -0.000000000026 -498.638721993215 0.000000000000 -498.638721993 19 4.962272711992e+02 -2.532967846758e+03 8.434040827964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38972669e+00 1.03064174e+00 3.51252374e-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 25 26 27 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002718940 0.008872802 0.005046485 -0.000994667 0.002687128 -0.000169262 0.001947682 -0.016342993 -0.004854826 0.002603569 -0.002473904 0.012371894 0.012223199 0.007663031 0.005308865 0.009805471 -0.011191566 -0.008776424 0.010098049 -0.004224432 0.000128967 0.006309996 0.003923477 -0.000191861 0.006150569 -0.010033561 -0.000718023 -0.016379187 -0.007790329 -0.000806745 -0.010572490 -0.005445172 -0.000573002 -0.007750367 0.021548779 -0.000504153 -0.006636704 0.011348517 0.000803587 -0.001734198 0.000129630 -0.001430680 -0.002715787 0.002598406 -0.000093005 -0.001642911 0.001051922 -0.001452902 -0.000860515 0.000008143 -0.001211513 -0.002974490 -0.002291777 -0.000244629 -0.002512726 0.004230443 0.001814056 -0.006188948 0.003540380 -0.005763788 -0.008118578 -0.003536141 0.000065372 -0.000951030 0.004438940 0.000130372 0.001612771 0.005214685 0.000135774 0.008494177 0.003366496 0.000471271 0.001114652 -0.005729861 -0.002896762 0.000888638 -0.005562676 0.003181317 0.006064884 -0.006000367 0.000229614 0.021548779 0.006207700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.647723287606 -498.647770112787 -0.000046825181 -498.647769918608 0.000000194178 -498.647677271899 0.000092646709 -498.647677346416 -0.000000074517 -498.647677391702 -0.000000045286 -498.647677424791 -0.000000033089 -498.647677425815 -0.000000001024 -498.647677426128 -0.000000000313 -498.647677426143 -0.000000000016 -498.647677426151 -0.000000000008 -498.647677426 11 4.961132418863e+02 -2.522405247504e+03 8.382918666960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.273391 -14.107377 -10.137431 -10.132931 -10.104140 -10.101875 -10.094296 -10.093504 -10.071114 -10.024561 -10.020100 -10.002086 -1.105674 -0.969835 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0.00086 0.00022 0.00041 0.00016 0.00054 0.00002 0.00009 -0.00365 -0.00225 0.00135 0.00519 0.00103 -0.00158 -0.00516 0.01591 -0.01426 0.01099 0.00099 0.00410 -0.05901 -0.00976 0.00986 -0.04931 0.01734 -0.15515 0.07804 -0.00651 0.00702 0.00022 0.02099 0.03050 0.00630 -0.00333 0.00183 0.00167 -0.00123 -0.00554 -0.00180 0.00352 -0.00726 0.00592 -0.37528 -0.77550 0.06737 0.11310 -0.12899 1.04380 0.09594 -0.56814 0.24817 0.27645 0.03522 0.16093 0.67972 0.33051 0.78413 0.07730 -0.12226 0.03557 0.13519 -0.29219 -0.09105 0.23523 0.26445 1.12165 -0.27601 0.57148 0.47468 -0.54499 0.17243 -0.99404 0.03837 -0.37427 -0.22064 -0.09706 -0.11188 0.22916 0.34953 0.19397 0.03657 0.21818 -0.39341 0.73386 -0.20309 -0.29054 0.40927 0.62890 0.10164 -0.26293 -0.23372 -0.11392 -0.03778 -0.16335 -0.46510 0.32323 -0.13542 0.14687 0.25420 0.09163 -0.50949 -0.18246 -0.18012 0.18815 -0.68785 -0.06378 -1.35432 0.89192 -0.42111 -0.07024 0.21417 -0.07249 -0.06302 -0.01203 0.37604 -0.30687 -0.90053 -0.43021 1.17944 0.18281 0.57999 0.12528 1.75157 0.27141 0.80861 0.17790 -0.01134 0.30220 -0.32870 -0.15912 -0.03470 0.04673 -0.13317 -0.03519 0.02979 -0.12834 -0.02381 -0.03373 0.03138 0.03541 -0.02651 -0.02274 -0.04110 0.03784 -0.00350 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15953 0.83078 0.85110 0.77711 0.90830 1.17822 0.91052 0.11522 0.42509 0.10697 1.15929 0.83095 0.84594 0.67795 1.01091 1.01595 1.03223 0.04456 0.13238 0.30316 1.17435 0.81399 0.72904 0.62591 0.83491 0.91093 0.85583 0.00522 0.16953 0.11881 1.17432 0.81419 0.72383 0.63911 0.85983 0.86903 0.92587 0.09826 0.12578 0.23877 1.17432 0.81423 0.72509 0.63155 0.85861 0.88625 0.90646 0.11006 0.14266 0.17429 1.17435 0.81423 0.73382 0.64535 0.78857 0.90493 0.92850 0.07021 0.17326 0.24162 1.17443 0.81381 0.76327 0.43835 0.93664 0.87086 0.76855 -0.13992 -0.15800 0.12382 1.17438 0.81395 0.76028 0.57415 0.81518 0.95372 0.81826 0.04420 0.16342 0.18967 1.17447 0.81395 0.76782 0.57122 0.93175 0.91470 0.73575 0.01258 0.17443 0.15753 1.17439 0.81411 0.76056 0.53414 0.92453 0.90377 0.78944 -0.03325 0.08968 0.19413 1.17443 0.81414 0.77447 0.47726 0.96463 0.83909 0.77199 0.13067 0.07298 0.14970 1.17425 0.81433 0.74107 0.72855 0.91179 0.81567 0.96515 0.15117 0.09864 0.18627 0.50910 0.22676 0.51247 0.25276 0.51361 0.27344 0.51357 0.24587 0.51328 0.24085 0.51438 0.23189 0.51521 0.23512 0.50425 0.23860 0.50875 0.18768 0.50199 0.17017 0.50544 0.21467 0.50767 0.20453 0.50432 0.21038 0.50460 0.21223 0.50719 0.23620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.262848 -0.053313 -0.238522 -0.468979 -0.423498 -0.474845 0.408172 -0.307219 -0.254190 -0.151493 -0.169364 -0.586902 0.264141 0.234767 0.212950 0.240552 0.245870 0.253728 0.249671 0.257148 0.303568 0.327833 0.279889 0.287797 0.285294 0.283177 0.256617 1.00000 -2.48129413e+00 1.10623295e+00 2.22935163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3068 2.8118 0.5666 6.9284 -28.2561 -58.4203 -65.9070 -4.5369 0.4235 4.7853 22.6050 -7.5592 -15.0459 -4.5369 0.4235 4.7853 -78.5360 -1.7512 0.6952 -36.4601 19.1014 -4.0098 -2.7254 -1.8846 2.7045 -18.8446 -1980.1525 -510.1909 -241.4127 6.4884 1.3409 64.3100 -96.3830 -11.5246 -107.0774 -438.5268 -431.7917 -127.5052 -5.8342 6.3101 29.5342 0 -498.6476774 2.813E-9 2.604E-5 16.8062967,-5.6200561,-11.1862405,-3.3730839,0.3148293,3.5577764 C01 [X(C10H15N2)] -2.5796675 0.9550765 0.2146186 @ -0.000001456 -0.000071376 -0.000015499 0.000035951 -0.000029515 -0.000008892 -0.000020447 0.000102357 0.000006041 -0.000058446 -0.000044135 0.000024874 0.000034099 -0.000040741 -0.000054349 0.000012626 0.000082605 0.000000044 -0.000013834 -0.000061873 -0.000030269 -0.000033994 0.000034712 0.000012625 0.000054550 0.000033010 0.000047523 -0.000019770 -0.000001186 -0.000004995 -0.000001565 0.000009632 0.000007868 -0.000008741 0.000010903 0.000010960 0.000021035 -0.000004534 0.000007520 -0.000006672 0.000014752 0.000000824 0.000005315 0.000001473 -0.000003273 -0.000004895 0.000010437 0.000013756 0.000010768 -0.000002847 -0.000009272 0.000004811 -0.000018177 0.000000580 -0.000002843 -0.000011477 0.000005866 0.000004096 0.000018267 -0.000009598 0.000006671 -0.000008884 0.000000011 -0.000013152 -0.000003120 -0.000009940 0.000004410 -0.000004492 -0.000000002 -0.000002563 -0.000010077 0.000006732 -0.000001415 -0.000005307 0.000004092 -0.000000833 -0.000000992 -0.000000834 -0.000003705 0.000000587 -0.000002393 148.12040000000002 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000126801 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.12040000000002 1 1 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22873.inp" -scrdir="/scratch/" chk=000126801-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 000126801 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000189 0.000055 0.116541 0.027288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.3524945547 150 348 150 44 44 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812393 0.000000 1.498874 3.827786 0.000000 2.437000 4.421708 1.558945 0.000000 2.471930 5.883082 2.441846 1.564647 0.000000 1.499622 6.042598 2.349480 2.492688 1.575742 0.000000 2.478045 2.426810 1.515330 2.648429 3.851826 3.724849 0.000000 3.691909 1.380653 2.559626 3.046166 4.521668 4.785776 1.404346 0.000000 2.919450 2.790036 2.540943 3.939206 4.906925 4.363018 1.424714 2.424856 0.000000 4.274192 2.406370 3.837324 5.093899 6.204345 5.739116 2.454854 2.788982 1.409708 0.000000 5.055230 1.373283 4.331955 5.276950 6.605120 6.449885 2.816741 2.397132 2.432275 1.403941 0.000000 6.108538 1.497024 5.032514 5.284731 6.814033 7.219101 3.782745 2.475054 4.286868 3.783472 2.491310 0.000000 2.098341 4.358089 1.112140 2.173705 2.804635 2.638591 2.127471 3.168890 2.883011 4.181299 4.771549 5.565176 0.000000 3.395997 4.566162 2.238108 1.104452 2.228660 3.362050 3.122801 3.228161 4.477901 5.534781 5.557567 5.239186 2.451738 0.000000 2.881412 4.145213 2.199901 1.108188 2.208558 3.113555 2.813651 2.867755 4.124629 5.105303 5.101648 4.849259 3.083673 1.793980 0.000000 3.155343 6.392456 3.299021 2.212176 1.102604 2.233155 4.558639 5.070000 5.637079 6.867941 7.180306 7.204102 3.841319 2.867990 2.362596 0.000000 3.291214 6.572695 3.092928 2.217117 1.103148 2.219218 4.551764 5.193742 5.612323 6.930185 7.329356 7.455801 3.086769 2.396456 3.034828 1.776682 0.000000 2.140370 6.770203 3.294138 3.344540 2.249992 1.101308 4.528373 5.570443 5.041411 6.366487 7.118428 7.939031 3.701695 4.283065 3.721070 2.426789 2.913439 0.000000 2.124910 6.607113 2.806779 3.143722 2.217961 1.103825 4.206492 5.364096 4.703592 6.112443 6.932380 7.836128 2.642056 3.784131 3.975788 3.028511 2.362632 1.782293 0.000000 1.034807 4.688650 2.089495 2.761545 2.881577 2.091256 2.650233 3.679598 3.039646 4.225048 4.919188 5.929588 2.964571 3.826162 2.799144 3.247035 3.878509 2.319917 2.957066 0.000000 4.074369 2.105866 2.826181 2.720449 4.273288 4.893334 2.193453 1.092058 3.438194 3.879051 3.356178 2.602683 3.439087 2.666082 2.405487 4.711544 4.868240 5.689322 5.521119 4.071269 0.000000 2.630334 3.884259 2.716419 4.243911 4.896733 4.031608 2.170495 3.410993 1.094389 2.191042 3.435187 5.380942 2.873913 4.878526 4.585247 5.675793 5.559668 4.633218 4.213143 2.895584 4.344415 0.000000 4.956891 3.386132 4.726681 6.073846 7.076903 6.436745 3.455106 3.880894 2.187975 1.092315 2.155661 4.645981 4.984183 6.553034 6.117233 7.752393 7.799318 6.989903 6.733286 4.898674 4.970211 2.552689 0.000000 6.121166 2.107705 5.422175 6.324316 7.676479 7.529579 3.906903 3.363013 3.441174 2.196341 1.091592 2.646784 5.841774 6.561878 6.087710 8.219681 8.403565 8.170719 8.015131 5.935349 4.211233 4.369017 2.523932 0.000000 6.459074 2.134926 5.206223 5.334947 6.898820 7.449963 4.106744 2.780866 4.760259 4.395541 3.194073 1.101532 5.576851 5.061167 5.027572 7.348370 7.396767 8.266023 7.979759 6.427661 2.653580 5.830101 5.283584 3.388280 0.000000 6.181906 2.135199 5.196390 5.199036 6.678757 7.199217 4.099231 2.762918 4.768442 4.411549 3.210660 1.101418 5.886903 5.215552 4.557648 6.903441 7.383038 7.825500 7.935854 5.867717 2.618558 5.838505 5.306144 3.414023 1.802709 0.000000 6.912732 2.133522 5.922808 6.310374 7.821570 8.116732 4.559026 3.381318 4.780169 3.966614 2.564497 1.099029 6.428863 6.304695 5.874665 8.218951 8.488724 8.806905 8.718690 6.692314 3.669892 5.858428 4.628513 2.244450 1.793380 1.792742 0.000000 C10H15N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,5,10,9,4,6,11,8,7,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3/rA:27NNCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s2s7;s7;s9;s2s10;s2;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0835065 0.5242993 0.4321741 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= 5253 NPrTT= 26403 LenC2= 4961 LenP2D= 17122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.38D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.468823669630 -498.467691184129 0.001132485502 -498.490846002711 -0.023154818582 -497.383307066937 1.107538935774 -498.627826367183 -1.244519300246 -498.634139328270 -0.006312961088 -498.646825780141 -0.012686451871 -498.647462712756 -0.000636932615 -498.647527650597 -0.000064937841 -498.647537697103 -0.000010046506 -498.647542223891 -0.000004526787 -498.647640548682 -0.000098324791 -498.647639868138 0.000000680544 -498.647640875066 -0.000001006929 -498.647640882632 -0.000000007565 -498.647640902638 -0.000000020006 -498.647640903322 -0.000000000683 -498.647640903349 -0.000000000028 -498.647640903355 -0.000000000005 -498.647640903 19 4.961133714358e+02 -2.522405435065e+03 8.382919281716e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 4.14D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 5.75D+01 1.47D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.91D-01 5.67D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 2.50D-05 5.07D-04. 37 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 3.57D-09 6.16D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 1.60D-13 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.218 0.558 117.697 -3.336 0.505 71.854 273.929 6.977 227.270 -11.901 0.608 120.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.100S Tue Oct 3 05:12:24 2017 -14.27339 -14.10738 -10.13743 -10.13293 -10.10414 -10.10188 -10.09429 -10.09350 -10.07112 -10.02456 -10.02010 -10.00208 -1.10567 -0.96983 -0.92950 -0.89589 -0.83471 -0.80841 -0.79645 -0.75400 -0.73715 -0.67558 -0.65682 -0.64529 -0.61968 -0.60418 -0.60059 -0.58458 -0.57835 -0.54337 -0.53302 -0.53131 -0.51891 -0.50601 -0.50070 -0.49375 -0.45920 -0.44488 -0.43488 -0.42709 -0.42120 -0.40927 -0.39356 -0.30264 -0.26284 -0.22715 -0.10941 -0.10536 -0.06289 -0.06127 -0.05088 -0.03463 -0.02824 -0.02387 -0.01523 -0.01175 0.00166 0.00658 0.01043 0.01980 0.02979 0.03628 0.03959 0.04886 0.05253 0.06001 0.07512 0.08848 0.09616 0.10566 0.10931 0.11670 0.12958 0.13414 0.15005 0.15449 0.15805 0.16743 0.17012 0.17878 0.18930 0.19058 0.19774 0.20422 0.21841 0.22848 0.23519 0.24061 0.25106 0.25227 0.26574 0.27318 0.28442 0.29381 0.31160 0.31603 0.32359 0.34642 0.38149 0.39203 0.41191 0.41750 0.45701 0.46571 0.47162 0.50100 0.54733 0.57779 0.67038 0.68744 0.70003 0.70864 0.76138 0.78010 0.79448 0.80733 0.82752 0.85918 0.86303 0.87469 0.89010 0.89885 0.90236 0.91463 0.93412 0.96175 0.99880 1.02029 1.02877 1.03489 1.06363 1.12375 1.15150 1.17985 1.22054 1.31952 1.37999 1.43755 22.16654 22.32270 22.37248 22.40838 22.42490 22.47763 22.48742 22.52811 22.55678 22.57311 31.27094 31.38594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.262855 -0.053129 -0.238517 -0.469008 -0.423481 -0.474749 0.408166 -0.307368 -0.254105 -0.151531 -0.169522 -0.586850 0.264112 0.234771 0.212955 0.240547 0.245853 0.253704 0.249636 0.257135 0.303641 0.327797 0.279908 0.287831 0.285281 0.283168 0.256610 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.005719 -0.053129 0.025594 -0.021282 0.062920 0.028591 0.408166 -0.003727 0.073692 0.128377 0.118308 0.238209 1.00000 -2.66568669e+00 -6.89189825e-01 1.78908379e-01 1.66218428e+02 5.57664414e-01 1.17696646e+02 -3.33570198e+00 5.04747438e-01 7.18537053e+01 -8.1379 -0.0006 -0.0006 -0.0006 6.4763 9.3395 29.6764 39.7182 85.2766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4596 39.7080 85.1229 118.4539 126.3615 194.5360 230.0029 289.8044 333.4171 412.1425 433.0005 462.1332 528.6610 567.5662 656.6721 660.6836 686.3353 750.4259 774.4285 796.2794 820.4790 861.8406 887.4717 904.6265 936.3585 953.1313 969.4780 999.5775 1011.1939 1017.4470 1019.5157 1058.9074 1064.1502 1081.5572 1124.2698 1130.8719 1164.4753 1179.4297 1193.7880 1206.6743 1233.5107 1246.9249 1262.0770 1293.8539 1295.6203 1325.5085 1327.8953 1341.5778 1366.3397 1420.9968 1429.2113 1447.1639 1467.5307 1469.2043 1476.6991 1479.6403 1487.3319 1497.8717 1573.8056 1618.8134 2948.0799 2985.0613 3023.4751 3025.2695 3033.8350 3060.7966 3088.4459 3109.4795 3129.0953 3150.3855 3172.2405 3189.5005 3190.3622 3207.6789 3376.4866 2.8480 1.0466 2.5545 3.5159 2.1419 2.9023 2.8283 4.2634 3.7643 2.7699 3.1082 2.8803 5.4348 2.8348 3.5832 4.1506 2.1948 3.0407 1.9456 1.4164 1.5092 1.9585 3.1193 1.4847 2.2941 1.3617 2.7322 1.6476 2.1446 1.7173 4.4283 2.3137 2.0090 2.8480 1.3629 1.4030 1.9269 1.2486 1.3339 1.2668 1.2002 2.1444 1.2632 1.2632 1.2430 1.2843 1.4554 1.6388 3.6993 1.4858 1.1440 1.5065 1.0894 1.0403 1.0813 1.3346 1.0917 1.9801 5.3708 5.0128 1.0819 1.0626 1.0623 1.0337 1.0643 1.1007 1.1040 1.1053 1.1043 1.1035 1.0925 1.0932 1.0950 1.1009 1.0747 0.0015 0.0010 0.0109 0.0291 0.0201 0.0647 0.0882 0.2110 0.2466 0.2772 0.3433 0.3624 0.8949 0.5380 0.9104 1.0674 0.6092 1.0089 0.6875 0.5291 0.5986 0.8571 1.4475 0.7159 1.1851 0.7289 1.5130 0.9699 1.2920 1.0474 2.7119 1.5285 1.3404 1.9628 1.0150 1.0571 1.5395 1.0234 1.1201 1.0868 1.0759 1.9644 1.1855 1.2459 1.2293 1.3295 1.5120 1.7378 4.0690 1.7676 1.3768 1.8589 1.3823 1.3230 1.3893 1.7215 1.4229 2.6175 7.8377 7.7397 5.5402 5.5786 5.7214 5.5739 5.7714 6.0754 6.2044 6.2964 6.3705 6.4530 6.4777 6.5520 6.5667 6.6742 7.2188 0.5742 0.3933 0.8263 0.8335 2.5611 1.4425 5.3831 4.5415 0.9166 0.9531 2.6635 5.8244 1.0141 1.2572 5.3236 0.4124 30.3646 25.5431 83.3687 11.6779 35.3969 8.4041 6.2913 7.0061 18.4705 1.1550 0.4595 1.7686 0.2448 0.4723 10.6432 4.8699 18.6889 10.1825 2.0416 9.1678 22.6056 2.3910 3.4090 8.1190 4.1238 16.9165 2.7479 3.4697 6.8544 3.7898 0.0540 1.3397 3.4455 19.4053 11.8123 5.1448 3.6559 26.4928 8.1375 4.6526 4.6604 104.1863 1.2522 18.0232 12.6940 25.6557 24.1348 2.3417 38.9730 18.0781 9.0524 30.5131 1.4736 1.8213 1.8436 1.1321 2.4407 1.2990 0.9011 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.07 -0.16 -0.01 -0.01 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.15 -0.01 -0.01 0.14 0.02 0.03 -0.17 0.00 -0.01 0.03 -0.02 -0.01 -0.05 0.01 -0.01 0.12 0.01 -0.01 0.12 0.00 0.00 0.04 -0.03 -0.01 -0.14 -0.05 -0.17 -0.04 -0.01 -0.09 0.21 -0.03 0.07 0.18 -0.06 0.17 0.26 0.02 -0.20 0.23 0.10 0.19 -0.28 -0.05 -0.15 -0.30 0.10 0.18 -0.13 -0.03 -0.01 -0.11 0.03 -0.01 0.17 0.02 0.00 0.19 0.00 0.00 0.04 -0.08 0.10 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