Gaussian 09 GINC-KIMIK2032 CBGUSER 000100054 EM64L-G09RevD.01 26-Jul-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 220.13999999999993 0 1 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22340.inp" -scrdir="/scratch/" chk=000100054.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100054 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 16 17 9 27 12 15 12 15 25 16 17 7 8 11 12 9 18 19 10 20 21 10 22 23 24 13 14 15 16 17 26 28 29 1.4143 0.9724 1.2341 1.2274 1.3834 1.3847 1.0164 1.3499 1.3469 1.5554 1.5602 1.5203 1.5341 1.5249 1.097 1.0977 1.526 1.0957 1.097 1.5173 1.0958 1.0947 1.0966 1.3944 1.4045 1.469 1.3938 1.3873 1.0852 1.0857 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 9 12 12 15 16 7 7 7 8 8 11 6 6 6 9 9 18 6 6 6 10 10 20 1 1 1 7 7 10 8 8 8 9 9 23 6 6 13 2 2 4 11 11 15 11 11 17 3 3 4 5 5 13 5 5 14 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 15 25 25 17 8 11 12 11 12 12 9 18 19 18 19 19 10 20 21 20 21 21 7 10 22 10 22 22 9 23 24 23 24 24 13 14 14 4 6 6 15 16 16 17 26 26 4 13 13 13 28 28 14 29 29 107.4376 128.5274 115.7376 115.7171 116.0673 104.6479 110.0057 106.787 112.213 108.3149 114.2956 105.1435 113.088 112.7475 110.6279 109.5927 105.6961 106.1589 113.7552 111.7738 110.6524 108.7716 105.7067 110.9065 111.7088 108.9463 103.2168 110.815 111.1806 104.0015 112.2502 111.0351 112.021 110.7887 106.8288 121.9188 120.8882 117.1739 120.85 121.9796 117.1225 121.2625 119.2138 119.5232 119.4543 121.4465 119.0975 123.0608 120.8348 116.0996 124.0997 114.0057 121.8945 123.9894 115.2916 120.7186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 27 27 27 15 15 25 25 12 12 25 25 17 17 16 16 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 7 7 7 22 22 22 6 6 14 14 6 6 13 13 11 11 16 16 11 11 15 15 11 11 26 26 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 9 9 9 12 12 12 12 15 15 15 15 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 10 22 2 6 2 6 3 13 3 13 13 28 14 29 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 13 14 13 14 13 14 2 4 2 4 2 4 1 10 22 1 10 22 1 10 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 15 16 15 16 17 26 17 26 3 4 3 4 5 28 5 28 5 29 5 29 -174.197 -59.6452 63.5733 -177.0326 5.4334 1.3472 -176.1867 -179.1226 1.6706 2.4973 -176.7095 -0.1765 179.9481 0.0865 -179.7024 -18.7326 -139.5376 100.6189 -139.4635 99.7315 -20.1119 95.9822 -24.8228 -144.6663 -6.4517 -128.3707 112.006 112.8027 -9.1164 -128.7397 -120.09 117.991 -1.6323 -111.9147 66.4517 132.0218 -49.6118 8.1901 -173.4436 -65.4258 112.0782 46.7891 -135.7068 172.6871 -9.8088 156.8645 37.0994 -82.0008 -80.7267 159.5082 40.408 35.4295 -84.3356 156.5642 29.3558 150.6565 -89.8404 153.2329 -85.4663 34.0367 -91.0669 30.2339 149.7369 -160.3432 78.2031 -40.9791 -41.1315 -162.5851 78.2326 77.7153 -43.7384 -162.9206 -1.4811 178.7855 -179.9052 0.3613 -178.8855 0.6315 -0.4442 179.0729 176.9914 -3.7828 -3.2759 175.9498 -0.0525 179.8135 -179.7907 0.0753 0.2284 -179.9937 -179.3001 0.4778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7424 LenP2D= 25451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00351 0.00576 0.00616 0.01344 0.01552 0.01617 0.01889 0.01907 0.02041 0.02129 0.02152 0.02199 0.02293 0.02321 0.02522 0.02546 0.03195 0.04115 0.04626 0.04793 0.05030 0.05130 0.05329 0.05628 0.05773 0.06296 0.06722 0.07024 0.07247 0.07431 0.09363 0.09741 0.10676 0.12292 0.13459 0.15724 0.15998 0.16023 0.16045 0.16818 0.18668 0.21388 0.22380 0.22917 0.23471 0.23788 0.24945 0.24993 0.25091 0.25381 0.26487 0.28302 0.28814 0.29416 0.29775 0.29953 0.33900 0.34023 0.34064 0.34111 0.34182 0.34237 0.34434 0.34903 0.35329 0.35390 0.35485 0.41842 0.42414 0.43526 0.44966 0.45302 0.46946 0.47765 0.48085 0.52795 0.53998 0.54497 0.87123 0.92405 RFO step: Lambda=-1.08493734D-06. 1 2 3 0.00131893 0.00000162 0.00000000 0.00000154 0.00000119 0.00000119 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 R29 R30 R31 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 A52 A53 A54 A55 A56 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.77616 1.86989 2.38565 2.38312 2.65155 2.67393 1.94276 2.56792 2.59289 2.99263 3.01189 2.88055 2.90724 2.90931 2.08309 2.08836 2.92669 2.08366 2.08367 2.92266 2.09406 2.08695 2.09261 2.68333 2.67972 2.80720 2.68617 2.66241 2.06920 2.06903 2.07034 1.90839 2.23657 2.02322 2.02237 2.03257 1.81265 1.93218 1.85997 1.96808 1.89538 1.98471 1.84153 1.96778 1.91749 1.97008 1.88272 1.88250 1.86199 1.93636 1.89395 1.96631 1.92156 1.88285 1.87288 1.99320 1.93916 1.80260 1.92540 1.92473 1.81933 1.95489 1.94545 1.97455 1.88306 1.88590 2.13991 2.10601 2.03709 2.08769 2.13018 2.06452 2.12175 2.08875 2.07268 2.09064 2.10623 2.08631 2.09732 2.17797 2.00778 2.15680 2.04589 2.08050 2.16052 2.01655 2.10611 2.93084 -1.36579 0.82472 -3.06808 0.11568 0.02252 -3.07691 3.11749 -0.00837 0.02686 -3.09900 -0.00060 -3.14140 -0.00155 -3.14094 -0.37218 -2.52995 1.65301 -2.48898 1.63644 -0.46379 1.62776 -0.53001 -2.63024 -0.05863 -2.20628 2.01130 2.03396 -0.11369 -2.17930 -2.03319 2.10234 0.03673 -1.96946 1.15110 2.29149 -0.87114 0.12380 -3.03883 -1.12705 1.97130 0.81603 -2.36881 3.02248 -0.16236 2.77723 0.66571 -1.39114 -1.34964 2.82202 0.76517 0.72843 -1.38309 2.84324 0.46441 2.60534 -1.56240 2.59327 -1.54899 0.56646 -1.58739 0.55355 2.66899 -2.72611 1.42906 -0.65618 -0.69833 -2.82634 1.37159 1.35899 -0.76902 -2.85427 -0.02447 3.12127 3.13738 -0.00007 -3.12366 0.01556 -0.00191 3.13731 3.11787 -0.04028 -0.02782 3.09721 0.00139 -3.14100 -3.13618 0.00462 0.00286 -3.14103 -3.13638 0.00290 -0.00016 0.00005 0.00002 0.00032 0.00018 0.00003 0.00002 0.00016 -0.00011 -0.00001 -0.00006 0.00006 0.00002 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00008 0.00006 0.00000 0.00004 0.00004 -0.00008 0.00001 -0.00005 0.00017 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00005 -0.00006 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00005 0.00001 0.00013 -0.00004 0.00010 -0.00007 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00005 0.00001 0.00005 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00007 -0.00012 0.00006 0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00010 -0.00009 -0.00020 -0.00015 -0.00011 -0.00002 -0.00012 -0.00002 0.00016 -0.00027 0.00002 0.00002 -0.00014 0.00004 -0.00004 0.00019 0.00005 0.00001 -0.00015 -0.00010 0.00002 -0.00004 -0.00003 0.00002 0.00010 0.00001 -0.00009 -0.00002 -0.00002 -0.00002 0.00012 0.00009 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-0.00034 -0.00003 -0.00043 -0.00067 -0.00036 0.00056 0.00064 0.00074 0.00047 0.00055 0.00065 0.00023 0.00031 0.00041 -0.00063 -0.00028 -0.00052 -0.00017 0.00015 -0.00015 0.00004 -0.00026 -0.00396 0.00232 -0.00431 0.00197 0.00035 -0.00049 0.00069 -0.00014 -0.00008 -0.00025 0.00022 0.00005 2.77571 1.86990 2.38555 2.38331 2.65188 2.67385 1.94283 2.56823 2.59272 2.99235 3.01150 2.88084 2.90753 2.90969 2.08315 2.08835 2.92663 2.08367 2.08372 2.92294 2.09425 2.08698 2.09270 2.68342 2.67959 2.80738 2.68605 2.66272 2.06922 2.06903 2.07039 1.90864 2.23664 2.02305 2.02254 2.03248 1.81296 1.93209 1.85966 1.96811 1.89551 1.98464 1.84140 1.96769 1.91776 1.96982 1.88286 1.88260 1.86213 1.93641 1.89414 1.96627 1.92134 1.88273 1.87269 1.99327 1.93946 1.80278 1.92517 1.92458 1.81923 1.95496 1.94570 1.97437 1.88295 1.88597 2.14006 2.10587 2.03708 2.08762 2.13009 2.06471 2.12183 2.08883 2.07251 2.09060 2.10624 2.08635 2.09731 2.17805 2.00778 2.15678 2.04592 2.08048 2.16060 2.01662 2.10596 2.92828 -1.36822 0.82238 -3.06832 0.11416 0.02376 -3.07694 3.12221 -0.00962 0.03011 -3.10171 -0.00096 -3.14095 -0.00132 -3.14055 -0.37181 -2.52910 1.65360 -2.48879 1.63711 -0.46337 1.62829 -0.52900 -2.62948 -0.05871 -2.20644 2.01114 2.03398 -0.11375 -2.17935 -2.03314 2.10232 0.03671 -1.97102 1.14943 2.28957 -0.87317 0.12173 -3.04101 -1.12568 1.97397 0.81768 -2.36585 3.02422 -0.15931 2.77678 0.66518 -1.39148 -1.35046 2.82112 0.76445 0.72767 -1.38393 2.84259 0.46418 2.60488 -1.56256 2.59317 -1.54932 0.56643 -1.58781 0.55288 2.66863 -2.72555 1.42970 -0.65544 -0.69787 -2.82579 1.37225 1.35921 -0.76871 -2.85386 -0.02510 3.12099 3.13686 -0.00024 -3.12351 0.01541 -0.00186 3.13706 3.11392 -0.03796 -0.03213 3.09918 0.00174 -3.14149 -3.13548 0.00448 0.00279 -3.14128 -3.13617 0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000048 0.007145 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.407962e-06 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 R29 R30 R31 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 16 17 9 27 12 15 12 15 25 16 17 7 8 11 12 9 18 19 10 20 21 10 22 23 24 13 14 15 16 17 26 28 29 1.4691 0.9895 1.2624 1.2611 1.4031 1.415 1.0281 1.3589 1.3721 1.5836 1.5938 1.5243 1.5384 1.5395 1.1023 1.1051 1.5487 1.1026 1.1026 1.5466 1.1081 1.1044 1.1074 1.42 1.418 1.4855 1.4215 1.4089 1.095 1.0949 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 A52 A53 A54 A55 A56 9 12 12 15 16 7 7 7 8 8 11 6 6 6 9 9 18 6 6 6 10 10 20 1 1 1 7 7 10 8 8 8 9 9 23 6 6 13 2 2 4 11 11 15 11 11 17 3 3 4 5 5 13 5 5 14 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 27 15 25 25 17 8 11 12 11 12 12 9 18 19 18 19 19 10 20 21 20 21 21 7 10 22 10 22 22 9 23 24 23 24 24 13 14 14 4 6 6 15 16 16 17 26 26 4 13 13 13 28 28 14 29 29 109.3425 128.1459 115.9222 115.8734 116.4578 103.857 110.706 106.5682 112.7628 108.5971 113.7156 105.5121 112.7457 109.864 112.8775 107.8718 107.8592 106.6841 110.9453 108.5152 112.6611 110.097 107.8794 107.3082 114.202 111.106 103.2816 110.3173 110.279 104.2398 112.0072 111.4661 113.1332 107.8915 108.054 122.6076 120.6652 116.7169 119.6156 122.0501 118.2883 121.5673 119.6764 118.7559 119.7849 120.678 119.537 120.1676 124.7885 115.0371 123.5754 117.221 119.2036 123.7885 115.54 120.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 27 27 27 15 15 25 25 12 12 25 25 17 17 16 16 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 7 7 7 22 22 22 6 6 14 14 6 6 13 13 11 11 16 16 11 11 15 15 11 11 26 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 9 9 9 12 12 12 12 15 15 15 15 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 10 22 2 6 2 6 3 13 3 13 13 28 14 29 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 13 14 13 14 13 14 2 4 2 4 2 4 1 10 22 1 10 22 1 10 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 15 16 15 16 17 26 17 26 3 4 3 4 5 28 5 28 5 29 5 167.9248 -78.254 47.2528 -175.788 6.6277 1.2905 -176.2937 178.6189 -0.4798 1.5392 -177.5596 -0.0342 -179.9892 -0.0887 -179.9628 -21.3242 -144.9554 94.7104 -142.6078 93.761 -26.5733 93.2637 -30.3674 -150.7017 -3.3592 -126.4104 115.2389 116.5375 -6.5138 -124.8644 -116.4935 120.4552 2.1046 -112.8416 65.9531 131.2925 -49.9128 7.0932 -174.1122 -64.5752 112.9469 46.7552 -135.7226 173.1753 -9.3026 159.1236 38.1423 -79.7066 -77.3287 161.69 43.841 41.736 -79.2454 162.9057 26.6087 149.2752 -89.5188 148.5831 -88.7503 32.4556 -90.9506 31.7159 152.9219 -156.1946 81.8793 -37.5965 -40.0116 -161.9376 78.5865 77.8642 -44.0618 -163.5377 -1.4019 178.8353 179.7588 -0.0039 -178.9726 0.8916 -0.1093 179.7549 178.641 -2.3078 -1.5942 177.457 0.0798 -179.966 -179.6896 0.2646 0.1641 -179.968 -179.7016 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 0 0 220.13999999999993 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572809 0.000000 7.530447 4.573423 0.000000 5.745639 2.277583 2.297388 0.000000 7.021835 6.406618 4.139727 4.843778 0.000000 3.685256 2.425186 4.186936 2.490388 4.352976 0.000000 2.421702 2.994932 5.112072 3.456043 5.081363 1.555353 0.000000 3.659156 2.887523 5.431090 3.656457 5.153991 1.560218 2.465911 0.000000 1.414301 3.255664 6.426701 4.505003 6.300719 2.446122 1.524872 2.398143 0.000000 2.426907 3.666843 6.643460 4.806855 6.002931 2.467395 2.384399 1.525966 1.517282 0.000000 4.677899 3.715790 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0.48425 0.64090 0.27916 -0.14348 -0.18733 1.02683 -0.13278 -0.21659 0.91614 -1.01419 1.03548 -0.43348 0.19468 0.44626 -0.85717 -0.77353 -0.15843 0.33599 0.21304 0.02098 -0.23730 -1.23383 0.79813 0.75120 -0.29163 0.19318 -1.17093 -0.81208 -0.97148 0.58024 -1.51264 -0.16229 -0.36519 -1.84642 0.14613 1.77611 0.62782 1.07612 1.34097 -1.24330 2.49780 -0.16827 -0.26718 -0.10920 -0.02499 -0.07338 0.03894 -0.05119 -0.08397 -0.05085 0.01109 -0.02134 -0.01455 0.00871 -0.06777 -0.10772 -0.00446 -0.05913 -0.12189 -0.00680 -0.01424 -0.01907 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13226 0.85951 0.94250 0.89799 1.04225 1.24624 1.18529 0.23962 0.44364 0.42579 1.13247 0.85918 0.97159 0.85225 1.14661 1.23063 1.02017 0.29680 0.33629 0.35697 1.13247 0.85919 0.97342 0.85040 1.11144 1.28207 1.00394 0.25907 0.38467 0.34717 1.15916 0.83097 0.83581 0.71643 0.99665 1.01204 1.13458 0.00705 0.21174 0.44259 1.15978 0.83028 0.89519 0.73716 1.11558 0.99341 0.81903 0.17255 -0.02943 0.27364 1.17427 0.81377 0.71975 0.63025 0.88928 0.85908 0.87299 -0.07656 -0.05808 0.01941 1.17426 0.81403 0.72544 0.68042 0.85167 0.94824 0.88008 0.06191 0.29976 0.12503 1.17425 0.81414 0.72205 0.67041 0.86980 0.93309 0.87771 0.11143 0.23106 0.14437 1.17437 0.81407 0.74627 0.52092 0.86008 0.88952 0.83086 0.10527 0.09155 0.06650 1.17425 0.81417 0.72773 0.60204 0.89106 0.91065 0.88985 0.17533 0.18866 0.13484 1.17439 0.81372 0.75790 0.40445 0.91927 0.93442 0.73891 -0.22809 -0.13640 0.19162 1.17451 0.81388 0.79470 0.24568 0.83981 0.93289 0.72617 0.06721 0.16365 0.16514 1.17422 0.81371 0.74926 0.49212 0.94143 0.91032 0.81678 -0.14980 0.01376 0.23315 1.17430 0.81395 0.75164 0.52812 0.94868 0.92814 0.77782 0.12642 0.02347 0.23564 1.17442 0.81382 0.79362 0.21307 0.85142 0.93232 0.75282 0.05816 0.19634 0.14869 1.17438 0.81392 0.76626 0.55544 0.98032 0.88731 0.73255 0.19203 0.15096 0.18851 1.17439 0.81407 0.76997 0.49939 0.89166 0.97045 0.74206 0.13644 0.16770 0.20815 0.51617 0.22916 0.51243 0.21754 0.51771 0.24311 0.51458 0.21282 0.52196 0.22565 0.51931 0.24675 0.51636 0.25662 0.48655 0.15867 0.51798 0.23191 0.49831 0.15809 0.51484 0.19176 0.52103 0.22571 3.8471 -1.6553 1.9977 4.6402 -108.3537 -101.1105 -100.7230 -5.4673 3.6024 -3.8212 -4.9580 2.2852 2.6728 -5.4673 3.6024 -3.8212 96.0354 -5.4479 4.4757 1.4939 -11.9425 24.5793 -16.4107 10.5870 3.5299 -15.1237 -2722.7083 -1399.5151 -386.3861 -96.3991 32.1278 -20.9502 -15.3162 22.6374 0.1492 -894.2038 -603.5794 -325.7257 -14.0016 -20.9408 19.7927 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 0 0 220.13999999999993 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588374 0.000000 7.660134 4.620982 0.000000 5.794933 2.305056 2.320775 0.000000 7.154810 6.477068 4.255498 4.895999 0.000000 3.749106 2.453939 4.278236 2.526187 4.401838 0.000000 2.423663 3.021530 5.248081 3.513112 5.160346 1.583633 0.000000 3.758942 2.931257 5.537069 3.719473 5.230986 1.593824 2.501435 0.000000 1.469080 3.236822 6.541816 4.540665 6.422763 2.486395 1.539539 2.443148 0.000000 2.532409 3.664239 6.782989 4.868493 6.156350 2.521152 2.419960 1.548739 1.546606 0.000000 4.761612 3.744144 3.706020 2.829049 2.877782 1.524319 2.557043 2.596892 3.744009 3.598274 0.000000 4.595254 1.262431 3.648492 1.403142 5.228134 1.538443 2.502833 2.543822 3.247886 3.557136 2.564511 0.000000 5.980259 4.179435 2.436141 2.447048 2.450222 2.583140 3.622166 3.789041 4.946312 4.938344 1.419956 2.920429 0.000000 4.906799 4.976317 4.851720 4.245198 2.453112 2.557204 3.176727 3.089147 4.171388 3.763128 1.418049 3.886574 2.416126 0.000000 6.473388 3.646182 1.261093 1.414984 3.776897 3.019267 4.057245 4.304340 5.325064 5.525309 2.536041 2.534491 1.485509 3.801425 0.000000 7.037538 5.598242 2.896688 3.748513 1.358882 3.875435 4.785813 4.936448 6.139478 6.035294 2.456717 4.340892 1.421461 2.761433 2.501794 0.000000 6.178143 6.181833 5.027413 5.052875 1.372097 3.847506 4.460905 4.431046 5.547677 5.145349 2.445547 5.005849 2.756673 1.408889 4.239932 2.321775 0.000000 2.856299 2.984372 5.034833 3.347056 5.574062 2.252311 1.102322 3.423946 2.214680 3.405590 3.122988 2.572234 3.843519 3.937180 3.971597 5.023824 5.083624 0.000000 2.496897 4.091472 5.626620 4.241847 4.737984 2.217766 1.105110 3.036213 2.153069 2.787810 2.589010 3.417213 3.716658 2.734725 4.470666 4.624189 3.901616 1.784255 0.000000 4.543100 3.858075 5.704996 4.227970 4.785195 2.238862 3.302725 1.102623 3.380422 2.220412 2.608609 3.294262 3.767779 2.735866 4.522704 4.683497 3.923543 4.280354 3.565029 0.000000 4.359024 2.475534 5.642883 3.661273 5.987769 2.207309 3.197758 1.102631 2.949255 2.188137 3.342006 2.469722 4.293645 4.051956 4.485145 5.523843 5.333432 3.926363 3.946419 1.782722 0.000000 2.135079 2.686090 6.633260 4.446867 7.150283 2.890335 2.186973 2.832223 1.108130 2.192703 4.339436 3.116736 5.384911 5.011390 5.473571 6.692491 6.395954 2.474832 3.065743 3.898448 2.927809 0.000000 3.018763 4.070364 7.626276 5.603540 7.147521 3.453107 3.408547 2.213604 2.225684 1.104364 4.598494 4.241047 5.898532 4.768045 6.385350 7.018216 6.125359 4.293770 3.848495 2.781698 2.408144 2.487123 0.000000 2.619886 4.639962 7.224680 5.534671 5.909819 3.030198 2.783969 2.209085 2.161144 1.107360 3.714814 4.333933 5.130144 3.457538 5.968740 6.031620 4.740463 3.843877 2.701478 2.446711 3.078439 3.073883 1.789936 0.000000 6.457626 2.482558 2.502963 1.028067 5.794162 3.443116 4.304106 4.515156 5.206803 5.625486 3.856903 2.070490 3.371409 5.272527 2.080556 4.568201 6.046830 3.979031 5.116525 5.082591 4.263391 4.921308 6.257813 6.386594 0.000000 4.310962 5.196820 5.837468 4.927197 3.425537 2.778873 3.092932 2.868204 3.741247 3.146883 2.189583 4.280966 3.423923 1.094974 4.714542 3.855097 2.169099 4.032472 2.528107 2.492415 3.938369 4.700432 4.106632 2.590526 5.944586 0.000000 0.989506 4.998199 8.469499 6.486164 8.070514 4.486984 3.286385 4.250205 2.024911 2.869586 5.610950 5.212519 6.849003 5.762492 7.277410 7.947585 7.060230 3.675571 3.467965 5.050668 4.693452 2.334929 2.992380 3.033938 7.077635 5.099010 0.000000 7.991174 6.181034 2.573863 4.089660 2.099155 4.756174 5.676585 5.872668 7.069900 7.035140 3.444155 4.957270 2.176702 3.856310 2.692721 1.094882 3.309809 5.774298 5.579266 5.648055 6.352137 7.539417 8.001017 7.092167 4.730194 4.949814 8.904336 0.000000 6.612788 7.135512 6.090412 6.131335 2.092642 4.736336 5.200457 5.118901 6.151465 5.644582 3.444203 6.001137 3.851846 2.181746 5.334148 3.296099 1.095575 5.888741 4.495886 4.506650 6.075920 7.087041 6.574736 5.048959 7.132178 2.507586 7.462335 4.182288 0.000000 0.7318631 0.3903252 0.2865479 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7403 LenP2D= 25277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.09D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.311228737715 -798.401504431841 -0.090275694126 -798.517935169579 -0.116430737738 -797.847614849172 0.670320320407 -798.599578581474 -0.751963732302 -798.648100870731 -0.048522289256 -798.653862612101 -0.005761741370 -798.654085574895 -0.000222962794 -798.654094354992 -0.000008780097 -798.654097493427 -0.000003138435 -798.654201861401 -0.000104367974 -798.654202167684 -0.000000306283 -798.654202190160 -0.000000022476 -798.654202561721 -0.000000371561 -798.654202576973 -0.000000015252 -798.654202578414 -0.000000001441 -798.654202578460 -0.000000000046 -798.654202578515 -0.000000000056 -798.654202578497 0.000000000018 -798.654202578 19 7.960993619125e+02 -4.310141408255e+03 1.492483395919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51356418e+00 -6.51252562e-01 7.85968403e-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 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005117357 -0.016936357 -0.030492817 0.028203523 0.023894353 0.005875137 -0.039108979 0.035153420 -0.009918798 0.001695190 0.013228102 -0.000486167 -0.014374866 0.000089135 -0.001828283 -0.009705893 0.000268663 0.003193171 0.006344387 0.005082468 -0.014833722 0.004448507 -0.003910418 0.015204803 -0.006579888 0.004158703 0.008795889 0.003223278 0.001011749 0.012676943 0.015893647 0.000389400 0.002511812 -0.015407716 -0.027497112 -0.003117068 0.007207248 0.004799598 0.000955870 0.012358996 0.000474193 0.001513410 0.011780493 -0.030608904 0.004524881 -0.022847313 -0.005405483 -0.002594026 0.000984418 -0.016476602 0.001434335 -0.002531470 0.004104815 -0.002688282 -0.001154853 -0.005841658 0.002561185 -0.007182279 -0.001909799 0.000728057 -0.001588552 0.006835494 -0.001443886 -0.001189074 0.010291927 0.005222336 0.005352977 0.000672029 0.005719935 -0.000679073 -0.006289746 -0.005728890 -0.000308827 0.010567068 -0.000723318 0.005926265 -0.002370404 0.001131188 0.015757959 -0.004311945 0.002118037 -0.002438749 0.008476021 -0.001112281 0.000803286 -0.007938710 0.000800548 0.039108979 0.011397900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.669167197689 -798.669309621698 -0.000142424009 -798.669308298842 0.000001322856 -798.669310821222 -0.000002522380 -798.669390152105 -0.000079330883 -798.669390088689 0.000000063416 -798.669390500233 -0.000000411543 -798.669390683326 -0.000000183093 -798.669390739868 -0.000000056543 -798.669390743726 -0.000000003858 -798.669390743784 -0.000000000058 -798.669390743786 -0.000000000001 -798.669390743808 -0.000000000023 -798.669390744 13 7.949697175469e+02 -4.272878258222e+03 1.474632429153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772826 -18.772769 -18.771081 -14.069176 -14.020477 -10.041498 -10.038939 -9.966039 -9.963908 -9.963265 -9.961672 -9.959936 -9.952290 -9.940536 -9.922518 -9.921992 -9.910949 -0.995704 -0.978013 -0.938884 -0.889460 -0.876279 -0.805512 -0.760049 -0.726380 -0.688572 -0.667460 -0.634719 -0.611321 -0.593278 -0.560425 -0.540655 -0.524890 -0.511899 -0.479468 -0.466912 -0.453199 -0.449421 -0.430882 -0.419798 -0.416400 -0.406494 -0.395395 -0.384549 -0.379024 -0.374197 -0.362889 -0.356300 -0.339092 -0.336337 -0.328137 -0.326007 -0.314703 -0.287920 -0.269725 -0.265880 -0.262906 -0.252421 -0.234725 -0.228029 -0.220442 -0.115528 -0.084198 -0.069195 -0.010861 0.023125 0.048625 0.062572 0.067753 0.079447 0.082396 0.086193 0.106209 0.113879 0.120234 0.124718 0.128983 0.130230 0.146647 0.152479 0.152653 0.164904 0.167891 0.180052 0.189400 0.195277 0.204937 0.218095 0.223484 0.229030 0.233810 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15.955619 15.956051 15.953756 15.956800 15.960077 15.955161 15.953740 15.951312 15.953149 15.957153 15.955565 15.956787 2.387995 2.609673 2.526826 1.840706 2.255517 1.513372 1.659351 1.679333 1.645989 1.478695 1.715254 1.774230 1.588482 1.584167 1.413575 1.463442 1.323332 1.452801 1.283773 1.414626 1.588011 1.312261 1.393292 1.522995 1.153624 2.064770 1.722007 1.894072 1.271310 1.515501 1.533570 1.646263 1.370863 1.482441 1.399988 1.289160 1.897235 1.536902 1.784865 1.670649 2.324092 2.349326 2.265449 1.978472 1.903457 1.618089 1.981596 2.065764 1.451274 1.391166 1.304722 1.752538 1.478484 1.403817 1.394030 1.269713 1.376520 1.363101 1.647677 1.589966 1.429595 2.047028 1.389231 1.540610 1.640418 1.540692 1.737799 1.361155 1.422902 1.357183 1.468592 1.734180 2.110560 1.763827 1.485395 1.480047 1.370643 1.266986 1.682794 1.345900 2.045352 1.630621 2.038860 1.709173 1.612268 1.492910 1.905814 2.107390 1.571850 1.854818 1.978408 1.963003 2.299175 2.367329 2.249047 1.954655 2.239671 2.282776 2.672466 2.731640 2.155159 2.014548 2.886748 1.856302 1.985573 2.305629 2.003321 2.088061 2.186825 2.255282 2.832181 2.207038 3.061183 2.064303 2.203328 2.186887 2.076175 2.318168 2.184983 2.387232 2.587430 2.579648 2.645059 2.459613 2.430292 2.607897 2.661128 2.609487 2.662950 3.017584 2.656918 2.944406 2.712943 2.813726 2.746692 2.863706 2.879975 2.880368 2.808522 3.003209 2.907381 2.656633 2.868115 2.661808 2.741491 2.670241 2.934915 2.980816 2.831073 2.756108 2.901404 3.431994 3.135254 3.008020 3.572165 3.125871 3.660024 5.152849 4.959964 5.229824 57.411569 57.399366 57.402266 57.416112 57.403236 57.410793 57.404585 57.386684 57.373910 57.398963 57.407899 57.392054 80.073498 80.069312 105.847912 105.842305 105.841430 7.949697175469D+02 PT1877.400S 2017-07-26T09:44:08.000+02:00 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 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.415094 -0.202977 -0.203834 -0.347025 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77283 -18.77277 -18.77108 -14.06918 -14.02048 -10.04150 -10.03894 -9.96604 -9.96391 -9.96326 -9.96167 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13235 0.85946 0.94601 0.91364 0.99675 1.24451 1.19565 0.22058 0.47233 0.45642 1.13252 0.85914 0.97346 0.86410 1.13231 1.22281 1.02007 0.30741 0.34741 0.36781 1.13254 0.85913 0.97689 0.86392 1.11694 1.24670 1.00453 0.28628 0.37557 0.35880 1.15923 0.83096 0.83454 0.73857 0.98183 1.00215 1.12644 0.03106 0.21966 0.44808 1.15982 0.83026 0.89570 0.75567 1.10472 0.98530 0.81633 0.18658 -0.02240 0.27703 1.17433 0.81378 0.71800 0.64629 0.87923 0.84938 0.86643 -0.07206 -0.04403 0.03694 1.17432 0.81404 0.72676 0.68507 0.83998 0.94109 0.87158 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0.20153 0.51529 0.23552 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 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.437691 -0.227058 -0.221297 -0.372512 0.010992 0.131707 -0.530134 -0.514009 -0.102407 -0.461666 0.440602 0.091301 0.020760 -0.308892 0.056007 -0.420429 -0.349439 0.254963 0.259233 0.234022 0.264403 0.252624 0.227882 0.216838 0.356692 0.246763 0.343259 0.288303 0.249184 0.00000 1.58968772e+00 -6.92246455e-01 6.61809489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0406 -1.7595 1.6822 4.7172 -106.7320 -102.7029 -100.7041 -3.1985 1.7518 -3.9425 -3.3524 0.6768 2.6756 -3.1985 1.7518 -3.9425 115.4034 -8.6633 3.3450 -0.2773 -5.7774 12.3239 -11.7233 10.5273 4.0126 -13.8552 -2739.3694 -1427.2749 -403.2856 -64.7912 -31.7917 5.0002 -15.6001 16.5357 2.7557 -947.7450 -603.9459 -334.4351 -10.5920 -20.5810 17.8972 0 -798.6693907 6.744E-9 1.165E-4 -2.4924,0.5031847,1.9892152,-2.378011,1.3024243,-2.9311569 C01 [X(C12H12N2O3)] 1.5896877 -0.6922465 0.6618095 @ -0.000181562 0.000076196 0.000067493 0.000004474 0.000021459 0.000029719 -0.000214040 0.000173454 -0.000296072 -0.000193676 0.000107116 -0.000021117 0.000045548 -0.000236979 0.000074589 0.000194916 -0.000092888 0.000154817 -0.000163399 -0.000003771 -0.000165563 -0.000066094 -0.000003664 -0.000078831 0.000254210 -0.000127416 -0.000085699 -0.000011195 -0.000032205 0.000194473 -0.000028570 -0.000062131 -0.000024391 0.000144545 -0.000082809 -0.000201158 -0.000013067 -0.000056938 -0.000130799 0.000138220 0.000146370 0.000035458 0.000124375 -0.000200094 0.000521604 0.000058049 0.000160247 -0.000109396 -0.000255824 0.000045574 -0.000029250 0.000025924 0.000025041 0.000026593 0.000013376 -0.000014259 0.000050349 -0.000019737 0.000017752 -0.000011064 0.000027928 0.000039581 -0.000012718 -0.000008430 0.000060971 0.000031373 -0.000006773 0.000038601 0.000002784 0.000002647 -0.000029959 -0.000032314 0.000043171 0.000020475 -0.000026523 0.000010439 -0.000002906 0.000004373 0.000050716 -0.000002162 0.000014185 0.000007740 0.000031385 0.000019643 0.000016090 -0.000016040 -0.000002557 220.13999999999993 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000100054 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5228.inp" -scrdir="/scratch/" chk=000100054-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 000100054 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000484 0.000117 0.046597 0.011876 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.240251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.6066549481 194 456 194 61 61 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 29 29 29 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 0 0 220.13999999999993 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588374 0.000000 7.660134 4.620983 0.000000 5.794934 2.305057 2.320775 0.000000 7.154811 6.477069 4.255499 4.896000 0.000000 3.749107 2.453939 4.278236 2.526187 4.401839 0.000000 2.423663 3.021530 5.248081 3.513112 5.160346 1.583634 0.000000 3.758942 2.931257 5.537068 3.719473 5.230986 1.593824 2.501435 0.000000 1.469080 3.236821 6.541816 4.540665 6.422764 2.486395 1.539540 2.443148 0.000000 2.532410 3.664239 6.782989 4.868494 6.156350 2.521152 2.419961 1.548739 1.546607 0.000000 4.761612 3.744144 3.706021 2.829050 2.877783 1.524319 2.557043 2.596891 3.744009 3.598273 0.000000 4.595254 1.262432 3.648492 1.403142 5.228135 1.538443 2.502833 2.543823 3.247887 3.557137 2.564512 0.000000 5.980259 4.179435 2.436142 2.447048 2.450223 2.583140 3.622166 3.789041 4.946312 4.938344 1.419957 2.920429 0.000000 4.906798 4.976317 4.851720 4.245199 2.453113 2.557204 3.176727 3.089146 4.171388 3.763128 1.418049 3.886574 2.416126 0.000000 6.473387 3.646182 1.261094 1.414984 3.776898 3.019266 4.057244 4.304339 5.325064 5.525309 2.536042 2.534490 1.485508 3.801424 0.000000 7.037538 5.598242 2.896688 3.748513 1.358883 3.875435 4.785812 4.936448 6.139478 6.035294 2.456718 4.340892 1.421461 2.761433 2.501794 0.000000 6.178143 6.181834 5.027414 5.052876 1.372097 3.847507 4.460905 4.431046 5.547678 5.145349 2.445547 5.005850 2.756673 1.408890 4.239932 2.321775 0.000000 2.856298 2.984372 5.034833 3.347056 5.574062 2.252311 1.102321 3.423946 2.214679 3.405590 3.122988 2.572234 3.843519 3.937180 3.971596 5.023824 5.083624 0.000000 2.496897 4.091472 5.626620 4.241848 4.737984 2.217766 1.105110 3.036213 2.153069 2.787809 2.589010 3.417213 3.716658 2.734725 4.470665 4.624189 3.901616 1.784255 0.000000 4.543100 3.858075 5.704996 4.227971 4.785196 2.238862 3.302725 1.102622 3.380422 2.220412 2.608609 3.294262 3.767780 2.735866 4.522704 4.683498 3.923543 4.280353 3.565028 0.000000 4.359024 2.475535 5.642884 3.661274 5.987769 2.207309 3.197758 1.102631 2.949255 2.188137 3.342005 2.469723 4.293646 4.051956 4.485145 5.523843 5.333432 3.926363 3.946419 1.782722 0.000000 2.135079 2.686090 6.633261 4.446868 7.150284 2.890335 2.186973 2.832223 1.108129 2.192703 4.339436 3.116736 5.384912 5.011390 5.473571 6.692491 6.395954 2.474832 3.065743 3.898447 2.927809 0.000000 3.018763 4.070363 7.626276 5.603540 7.147521 3.453106 3.408547 2.213604 2.225684 1.104364 4.598493 4.241047 5.898532 4.768045 6.385350 7.018215 6.125359 4.293770 3.848494 2.781698 2.408144 2.487122 0.000000 2.619886 4.639962 7.224680 5.534671 5.909819 3.030198 2.783970 2.209085 2.161144 1.107360 3.714814 4.333933 5.130144 3.457538 5.968740 6.031620 4.740463 3.843876 2.701477 2.446711 3.078439 3.073883 1.789936 0.000000 6.457626 2.482557 2.502963 1.028066 5.794162 3.443115 4.304105 4.515155 5.206803 5.625486 3.856903 2.070489 3.371409 5.272527 2.080556 4.568201 6.046830 3.979031 5.116525 5.082590 4.263390 4.921308 6.257812 6.386594 0.000000 4.310962 5.196820 5.837468 4.927197 3.425537 2.778873 3.092933 2.868203 3.741247 3.146883 2.189582 4.280967 3.423923 1.094973 4.714541 3.855097 2.169099 4.032472 2.528107 2.492415 3.938369 4.700432 4.106632 2.590526 5.944586 0.000000 0.989505 4.998199 8.469499 6.486165 8.070515 4.486984 3.286385 4.250205 2.024911 2.869586 5.610950 5.212520 6.849003 5.762491 7.277409 7.947585 7.060230 3.675571 3.467964 5.050668 4.693452 2.334929 2.992380 3.033937 7.077634 5.099011 0.000000 7.991175 6.181035 2.573863 4.089660 2.099155 4.756174 5.676585 5.872668 7.069901 7.035141 3.444156 4.957270 2.176702 3.856311 2.692722 1.094882 3.309809 5.774299 5.579267 5.648055 6.352137 7.539417 8.001017 7.092168 4.730194 4.949815 8.904336 0.000000 6.612789 7.135512 6.090412 6.131336 2.092641 4.736336 5.200457 5.118901 6.151466 5.644583 3.444203 6.001137 3.851846 2.181747 5.334148 3.296099 1.095575 5.888741 4.495887 4.506651 6.075921 7.087041 6.574737 5.048960 7.132178 2.507586 7.462336 4.182288 0.000000 C12H12N2O3 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 0 0 220.13999999999993 AuxInfo=1/0/N:10,14,8,17,7,16,9,13,11,15,12,6,5,4,1,3,2/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1/rA:29OO1O1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8s9;s6;s2s4s6;s11;s11;s3s4s13;s5s13;s5s14;s7;s7;s8;s8;s9;s10;s10;s4;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7318630 0.3903252 0.2865479 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= 8001 NPrTT= 41434 LenC2= 7403 LenP2D= 25277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.09D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.333796712603 -798.073431947691 0.260364764912 -798.564808628295 -0.491376680604 -798.650247793144 -0.085439164849 -798.663667710311 -0.013419917168 -798.668825296570 -0.005157586259 -798.669225943871 -0.000400647301 -798.669264592726 -0.000038648855 -798.669270434258 -0.000005841532 -798.669405408465 -0.000134974207 -798.669404582658 0.000000825806 -798.669405971381 -0.000001388722 -798.669406082456 -0.000000111075 -798.669406141555 -0.000000059099 -798.669406144303 -0.000000002748 -798.669406144400 -0.000000000097 -798.669406144446 -0.000000000046 -798.669406144417 0.000000000029 -798.669406144 18 7.949696737234e+02 -4.272878141871e+03 1.474632407055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 3.80D+02 9.08D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.02D+02 2.47D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 7.33D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 8.86D-04 2.44D-03. 72 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.93D-07 4.20D-05. 10 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.04D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 2.33D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.29D-15 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.758 1.507 158.243 9.787 -2.696 89.503 372.117 0.361 314.684 33.472 -5.328 149.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.900S 2017-07-26T09:53:08.000+02:00 -18.77282 -18.77275 -18.77108 -14.06918 -14.02048 -10.04150 -10.03894 -9.96605 -9.96392 -9.96326 -9.96168 -9.95994 -9.95229 -9.94054 -9.92252 -9.92199 -9.91094 -0.99570 -0.97801 -0.93888 -0.88946 -0.87628 -0.80551 -0.76005 -0.72638 -0.68857 -0.66746 -0.63472 -0.61132 -0.59328 -0.56043 -0.54065 -0.52489 -0.51190 -0.47947 -0.46691 -0.45320 -0.44942 -0.43088 -0.41980 -0.41640 -0.40649 -0.39539 -0.38455 -0.37902 -0.37420 -0.36289 -0.35630 -0.33909 -0.33634 -0.32814 -0.32601 -0.31470 -0.28792 -0.26973 -0.26588 -0.26291 -0.25242 -0.23472 -0.22803 -0.22044 -0.11553 -0.08420 -0.06919 -0.01086 0.02313 0.04862 0.06257 0.06776 0.07944 0.08239 0.08620 0.10621 0.11388 0.12024 0.12472 0.12898 0.13024 0.14665 0.15248 0.15265 0.16491 0.16789 0.18006 0.18941 0.19528 0.20494 0.21810 0.22348 0.22903 0.23381 0.23544 0.24638 0.25636 0.26054 0.26716 0.27691 0.28031 0.29477 0.30275 0.30504 0.32317 0.32636 0.33724 0.34590 0.36435 0.37085 0.37167 0.37848 0.38588 0.39123 0.40105 0.40394 0.41229 0.42420 0.42839 0.44429 0.45558 0.46319 0.46652 0.47776 0.48756 0.49352 0.51566 0.52605 0.53860 0.55197 0.57480 0.57881 0.60625 0.62132 0.62661 0.63754 0.63942 0.66445 0.67469 0.69267 0.74992 0.76369 0.78029 0.79101 0.79301 0.80870 0.81334 0.83983 0.84787 0.86638 0.88082 0.89464 0.90868 0.93822 0.93928 0.95466 0.97073 0.98171 1.00383 1.01771 1.04324 1.06289 1.06936 1.11437 1.12077 1.13768 1.17006 1.18617 1.19345 1.22921 1.25055 1.29633 1.33799 1.36571 1.43764 1.47487 1.48696 1.69140 1.70911 1.73226 22.29352 22.46843 22.49594 22.49847 22.53910 22.58429 22.60009 22.65027 22.65327 22.66302 22.69923 22.73857 31.45791 31.50420 41.50846 41.53558 41.55556 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 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.437690 -0.227102 -0.221305 -0.372583 0.010994 0.131491 -0.530053 -0.514033 -0.102313 -0.461689 0.440521 0.091434 0.020792 -0.308825 0.056070 -0.420452 -0.349434 0.254963 0.259219 0.234033 0.264437 0.252588 0.227877 0.216840 0.356706 0.246763 0.343256 0.288308 0.249185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.094434 -0.227102 -0.221305 -0.015877 0.010994 0.131491 -0.015871 -0.015562 0.150275 -0.016971 0.440521 0.091434 0.020792 -0.062062 0.056070 -0.132144 -0.100249 0.00000 1.62371512e+00 -6.10351934e-01 6.59726554e-01 1.89758151e+02 1.50672026e+00 1.58243024e+02 9.78724488e+00 -2.69602691e+00 8.95031399e+01 -13.4780 -5.3293 -0.0006 0.0005 0.0007 11.1822 20.5206 46.9763 85.7343 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 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|A|A|A|A|A|A 19.1957 46.3733 85.7195 123.4157 146.4605 168.6589 225.1962 245.0960 253.4764 288.7077 293.6852 322.6594 359.6267 369.2382 389.7815 425.6117 455.1285 480.2500 526.5394 569.6017 607.4697 639.0215 661.4093 678.3368 699.6804 738.9865 780.6818 784.7916 801.0120 814.9271 846.9952 851.8994 885.0825 953.7965 959.3707 969.3126 977.8726 986.9233 1011.7490 1025.6351 1031.1987 1052.2298 1081.8150 1120.9395 1151.8809 1171.7182 1176.6394 1195.0277 1248.4324 1252.5817 1264.6293 1272.4165 1280.4127 1296.7816 1313.7477 1319.1643 1331.1206 1343.1083 1372.1291 1387.9631 1412.1904 1460.2680 1464.2145 1468.0104 1481.3727 1547.4237 1575.7429 1618.6400 1636.2313 2996.0811 3004.6300 3021.6156 3028.7982 3065.2861 3091.7959 3094.9424 3134.5984 3153.6937 3159.1732 3484.0979 3578.1134 6.7563 3.6710 4.7163 3.8207 9.2451 4.3883 5.1685 2.8985 1.1887 3.4897 4.2408 5.6484 5.3901 4.4326 4.0288 9.6455 2.1794 6.3406 4.0549 3.7457 5.5518 4.9362 6.5588 3.1734 4.9048 4.5923 2.6861 4.5133 2.2957 1.7135 1.9422 1.3878 2.7233 1.4813 3.1453 1.7617 1.6095 2.8905 2.9046 3.5950 2.6012 2.2118 2.5617 2.9069 1.7501 1.8413 1.4035 1.3566 1.9904 1.5210 2.3549 1.6287 1.5215 1.6029 1.9675 2.4219 1.6597 2.0530 1.8022 1.4770 2.8184 2.1337 1.0901 1.0932 1.1040 8.0898 6.6314 9.2200 5.7735 1.0659 1.0804 1.0610 1.0618 1.1022 1.1043 1.1049 1.0877 1.0925 1.0977 1.0760 1.0665 0.0015 0.0047 0.0204 0.0343 0.1168 0.0735 0.1544 0.1026 0.0450 0.1714 0.2155 0.3465 0.4107 0.3561 0.3606 1.0294 0.2660 0.8616 0.6624 0.7160 1.2071 1.1876 1.6905 0.8603 1.4147 1.4776 0.9645 1.6378 0.8679 0.6705 0.8209 0.5934 1.2570 0.7940 1.7057 0.9752 0.9068 1.6588 1.7518 2.2281 1.6297 1.4428 1.7664 2.1520 1.3681 1.4894 1.1449 1.1415 1.8277 1.4060 2.2190 1.5536 1.4697 1.5882 2.0008 2.4831 1.7326 2.1820 1.9991 1.6764 3.3117 2.6807 1.3770 1.3881 1.4274 11.4131 9.7011 14.2325 9.1071 5.6375 5.7465 5.7072 5.7391 6.1016 6.2197 6.2358 6.2966 6.4019 6.4546 7.6958 8.0447 0.0194 1.0330 0.3134 3.0655 7.9569 0.1043 1.0292 19.0892 133.0633 0.3433 17.6380 8.8407 5.1905 6.0214 0.3632 7.3036 9.2656 6.0226 5.1597 19.6673 8.8860 2.7513 15.2734 9.8913 0.4729 17.3665 6.0098 11.6668 1.5362 109.2677 1.6972 15.9416 2.6330 7.4788 2.5296 11.9207 3.0897 48.0226 46.6880 28.9372 26.0834 5.0012 1.6613 16.6012 6.2947 18.2258 20.5277 10.7760 36.4530 21.5911 79.1232 30.2470 54.6911 98.5997 17.3128 59.4274 35.1187 44.5496 2.5438 5.8817 23.0702 2.3763 2.7702 22.2655 9.7518 6.2800 146.9791 109.9986 423.6543 16.7470 22.8435 15.5440 17.5778 25.6200 5.0830 29.5125 5.2086 8.8340 10.6495 49.8143 7.3894 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.17 -0.16 -0.01 -0.06 0.27 0.10 0.00 -0.29 0.05 -0.03 -0.03 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