Gaussian 09 GINC-KIMIK2064 CBGUSER 000208601 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1914999999999 0 1 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23958.inp" -scrdir="/scratch/" chk=000208601.chk nprocshared=4 mem=3GB #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 000208601 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 6 8 11 26 5 8 11 8 15 15 7 16 17 9 10 12 18 13 19 20 21 14 22 14 23 24 25 1.8265 1.7329 1.4135 0.9911 1.3675 1.4092 1.4885 1.351 1.4092 1.3633 1.4911 1.1082 1.1095 1.4046 1.4046 1.397 1.089 1.3971 1.0891 1.1161 1.1097 1.3986 1.089 1.3986 1.089 1.0882 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 8 8 3 1 1 1 7 7 16 6 6 9 1 1 3 7 7 12 7 7 13 2 2 2 3 3 20 9 9 14 10 10 14 12 12 13 4 4 5 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 26 8 11 11 15 15 7 16 17 16 17 17 9 10 10 3 4 4 12 18 18 13 19 19 3 20 21 20 21 21 14 22 22 14 23 23 13 24 24 5 25 25 101.7212 111.8741 109.4202 123.7233 126.8562 104.3548 104.6392 104.1161 110.4044 110.5553 113.0965 113.2218 105.5479 120.2026 120.1833 119.6141 119.9063 130.9854 109.075 120.0419 120.07 119.8881 120.0377 120.0995 119.8627 106.3601 104.0477 113.0717 110.3114 110.2711 112.4632 120.2261 119.8179 119.9559 120.2286 119.8045 119.9669 119.8515 120.0736 120.0749 112.507 122.6181 124.8746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 26 26 26 8 11 5 5 11 11 5 5 5 8 8 8 15 15 8 8 3 3 1 1 16 16 17 17 6 6 10 10 6 6 9 9 7 7 18 18 7 7 19 19 9 9 22 22 10 10 23 23 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 8 8 11 11 11 5 5 8 8 8 8 11 11 11 11 11 11 8 8 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 16 17 3 4 3 20 21 15 15 1 4 1 4 2 20 21 2 20 21 1 3 5 25 4 25 9 10 9 10 9 10 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -174.7267 63.5969 -52.8215 -175.1832 7.1608 -75.9931 167.4956 45.1726 -0.5769 179.2259 -177.7823 0.3456 2.4227 -179.4494 156.2815 -91.4838 33.3383 -23.951 88.2838 -146.8942 177.8877 0.0376 -0.419 179.7697 0.6226 -179.5711 92.8676 -87.1194 -147.2597 32.7532 -27.2554 152.7575 179.8698 -0.1998 -0.1431 179.7873 -179.9053 0.241 0.1076 -179.7461 0.08 -179.9275 -179.8505 0.142 -0.0087 -179.9873 179.8453 -0.1332 0.0194 -179.9861 -179.9731 0.0214 -0.0551 179.9504 179.9234 -0.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6046 LenP2D= 19747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.06D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00187 0.00249 0.00540 0.00921 0.01333 0.01567 0.01815 0.02040 0.02073 0.02084 0.02103 0.02108 0.02114 0.02118 0.02120 0.02784 0.04850 0.06237 0.06316 0.06590 0.07005 0.07588 0.11061 0.12042 0.13211 0.13677 0.15528 0.15976 0.16000 0.16001 0.16002 0.16004 0.16251 0.17712 0.19357 0.21953 0.22001 0.22116 0.23517 0.23995 0.25030 0.25089 0.25885 0.26070 0.29762 0.31694 0.32242 0.32636 0.32680 0.32800 0.33608 0.34920 0.34928 0.34934 0.34992 0.35085 0.35523 0.36012 0.41454 0.41571 0.41650 0.43112 0.44230 0.45070 0.45785 0.45800 0.46556 0.47900 0.49595 0.51001 0.57361 RFO step: Lambda=-2.99355090D-09. 1 2 0.00045507 0.00000011 0.00000004 0.00000001 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 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 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 3.65490 3.39629 2.74229 1.87346 2.67141 2.62231 2.76568 2.56668 2.63096 2.56533 2.84658 2.07856 2.07807 2.68262 2.68176 2.66836 2.07227 2.66916 2.07250 2.07955 2.08832 2.67349 2.07034 2.67284 2.07036 2.07057 2.05366 1.70573 1.90619 1.91398 2.07876 2.28754 1.80432 1.77669 1.90209 1.84610 1.83537 1.98037 1.98428 1.90484 2.10361 2.10405 2.07552 2.15992 2.20711 1.91615 2.10442 2.08403 2.09473 2.10481 2.08477 2.09360 1.97730 1.83686 1.95667 1.89907 1.86083 1.93358 2.09592 2.09231 2.09496 2.09551 2.09261 2.09506 2.09017 2.09644 2.09657 2.01347 2.14690 2.12280 -3.09618 1.05199 -0.96276 -3.01811 0.12017 -1.15343 3.05701 0.95367 -0.01475 -3.08338 -3.12612 0.01830 -0.06911 3.07531 1.49218 -2.75452 -0.66831 -1.55823 0.47825 2.56446 3.13143 -0.01309 0.00366 3.14015 0.00685 -3.12972 1.52039 -1.62495 -2.71095 0.42690 -0.52044 2.61741 3.13346 -0.00818 -0.00445 3.13709 -3.13275 0.00607 0.00517 -3.13920 0.00155 -3.13796 -3.13999 0.00369 -0.00298 3.13681 3.14140 -0.00199 0.00071 -3.13956 3.14022 -0.00005 -0.00001 3.14026 -3.13979 0.00048 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00003 -0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00042 0.00042 0.00044 0.00018 0.00021 -0.00014 -0.00012 -0.00017 0.00002 -0.00017 0.00002 0.00000 0.00024 0.00022 -0.00010 -0.00008 -0.00009 -0.00033 -0.00032 -0.00032 -0.00004 -0.00002 0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00004 0.00004 0.00005 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00007 -0.00007 -0.00007 0.00010 0.00017 -0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00008 0.00002 0.00003 -0.00003 -0.00005 -0.00004 -0.00009 0.00000 0.00001 -0.00003 -0.00007 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00009 -0.00001 0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00003 -0.00007 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00035 0.00036 0.00037 0.00028 0.00038 -0.00019 -0.00015 -0.00020 -0.00001 -0.00015 0.00011 0.00002 0.00027 0.00019 -0.00015 -0.00013 -0.00018 -0.00032 -0.00030 -0.00036 -0.00011 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 3.65491 3.39626 2.74221 1.87344 2.67145 2.62231 2.76574 2.56670 2.63095 2.56532 2.84657 2.07857 2.07807 2.68263 2.68176 2.66836 2.07227 2.66916 2.07250 2.07955 2.08833 2.67349 2.07034 2.67284 2.07036 2.07057 2.05366 1.70577 1.90624 1.91398 2.07873 2.28757 1.80434 1.77669 1.90207 1.84613 1.83534 1.98035 1.98432 1.90483 2.10361 2.10405 2.07552 2.15995 2.20710 1.91613 2.10442 2.08403 2.09473 2.10482 2.08477 2.09359 1.97733 1.83690 1.95670 1.89900 1.86080 1.93359 2.09592 2.09231 2.09495 2.09551 2.09261 2.09507 2.09017 2.09644 2.09658 2.01346 2.14690 2.12280 -3.09584 1.05234 -0.96238 -3.01783 0.12055 -1.15362 3.05686 0.95347 -0.01476 -3.08353 -3.12602 0.01832 -0.06885 3.07549 1.49203 -2.75465 -0.66849 -1.55856 0.47795 2.56411 3.13132 -0.01311 0.00368 3.14016 0.00684 -3.12972 1.52031 -1.62502 -2.71101 0.42685 -0.52050 2.61736 3.13347 -0.00818 -0.00445 3.13709 -3.13275 0.00606 0.00516 -3.13921 0.00156 -3.13795 -3.13998 0.00369 -0.00298 3.13682 3.14141 -0.00198 0.00070 -3.13956 3.14021 -0.00006 0.00000 3.14027 -3.13979 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001814 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.676274e-09 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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 6 8 11 26 5 8 11 8 15 15 7 16 17 9 10 12 18 13 19 20 21 14 22 14 23 24 25 1.9341 1.7972 1.4512 0.9914 1.4136 1.3877 1.4635 1.3582 1.3922 1.3575 1.5063 1.0999 1.0997 1.4196 1.4191 1.412 1.0966 1.4125 1.0967 1.1004 1.1051 1.4147 1.0956 1.4144 1.0956 1.0957 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 5 5 8 8 3 1 1 1 7 7 16 6 6 9 1 1 3 7 7 12 7 7 13 2 2 2 3 3 20 9 9 14 10 10 14 12 12 13 4 4 5 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 26 8 11 11 15 15 7 16 17 16 17 17 9 10 10 3 4 4 12 18 18 13 19 19 3 20 21 20 21 21 14 22 22 14 23 23 13 24 24 5 25 25 97.7313 109.2166 109.6628 119.1041 131.0665 103.3799 101.7968 108.9815 105.7735 105.1591 113.4668 113.6909 109.1392 120.5278 120.5532 118.9186 123.7544 126.4581 109.7873 120.5746 119.4063 120.0191 120.597 119.4484 119.9544 113.291 105.2445 112.1092 108.8088 106.618 110.7862 120.0872 119.8806 120.0321 120.0639 119.8978 120.0382 119.758 120.1173 120.1247 115.3636 123.0083 121.6274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 26 26 26 8 11 5 5 11 11 5 5 5 8 8 8 15 15 8 8 3 3 1 1 16 16 17 17 6 6 10 10 6 6 9 9 7 7 18 18 7 7 19 19 9 9 22 22 10 10 23 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 8 8 11 11 11 5 5 8 8 8 8 11 11 11 11 11 11 8 8 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 16 17 3 4 3 20 21 15 15 1 4 1 4 2 20 21 2 20 21 1 3 5 25 4 25 9 10 9 10 9 10 12 18 12 18 13 19 13 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -177.3983 60.2743 -55.1618 -172.9252 6.8852 -66.0864 175.1539 54.6411 -0.845 -176.6644 -179.1137 1.0484 -3.96 176.2021 85.4955 -157.8225 -38.2913 -89.2802 27.4018 146.9329 179.4177 -0.7498 0.2095 179.9175 0.3925 -179.3199 87.1117 -93.1026 -155.3261 24.4596 -29.8189 149.9668 179.5341 -0.4688 -0.2551 179.742 -179.4932 0.348 0.2959 -179.8629 0.0888 -179.7916 -179.9082 0.2114 -0.1705 179.7261 179.9891 -0.1142 0.0409 -179.8833 179.9211 -0.003 -0.0003 179.9238 -179.8968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1914999999999 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.574111 0.000000 2.724659 2.323612 0.000000 2.810549 4.091392 2.248465 0.000000 3.902860 3.599774 1.367450 2.305453 0.000000 1.826522 4.395755 4.113548 3.091836 4.985652 0.000000 2.624490 4.971073 5.280385 4.552010 6.305233 1.491078 0.000000 1.732873 2.789126 1.409206 1.351044 2.266545 2.761344 4.039703 0.000000 3.436960 5.496704 6.018727 5.309606 7.032360 2.510653 1.404596 4.826399 0.000000 3.373391 5.510473 5.998013 5.465988 7.087006 2.510406 1.404591 4.861411 2.428084 0.000000 3.181774 1.413539 1.488537 3.690203 2.519089 4.903482 5.786339 2.591908 6.469726 6.332290 0.000000 4.598793 6.425409 7.246361 6.682445 8.332374 3.792876 2.426788 6.119579 1.397024 2.798106 7.531240 0.000000 4.551379 6.436697 7.228974 6.806967 8.378232 3.792756 2.426802 6.146992 2.798053 1.397104 7.413493 2.420618 0.000000 5.062301 6.850173 7.782357 7.332346 8.935490 4.295389 2.804312 6.687995 2.423863 2.423893 7.956695 1.398632 1.398552 0.000000 3.897719 4.419620 2.161206 1.409162 1.363300 4.477580 5.918966 2.180614 6.649147 6.790251 3.603052 8.016278 8.133287 8.676015 0.000000 2.444527 4.938237 4.324213 3.085817 5.052855 1.108201 2.178955 2.994862 3.394696 2.712722 5.218769 4.561949 4.081704 4.838195 4.428784 0.000000 2.447471 4.852832 4.286661 2.857932 4.950465 1.109461 2.181459 2.902226 2.693785 3.414185 5.270861 4.070110 4.577504 4.841130 4.242626 1.765825 0.000000 3.549068 5.485149 5.851918 5.039947 6.756619 2.722440 2.165989 4.681259 1.088961 3.416605 6.403764 2.157236 3.887006 3.409275 6.320507 3.713225 2.486201 0.000000 3.439020 5.509516 5.814103 5.329507 6.857673 2.722622 2.166439 4.745553 3.416959 1.089129 6.154470 3.887225 2.157176 3.409267 6.582357 2.526367 3.743447 4.319613 0.000000 3.551224 2.002421 2.148219 4.194992 3.065097 5.220441 6.048400 3.114697 6.898480 6.361342 1.116111 7.895746 7.432123 8.136865 4.119194 5.362440 5.759467 6.990448 6.016204 0.000000 4.158663 2.111619 2.142839 4.346686 2.706910 5.863716 6.756108 3.422043 7.323063 7.374471 1.109696 8.378957 8.423387 8.883101 3.968588 6.227139 6.112546 7.150703 7.244004 1.850298 0.000000 5.402371 7.054867 7.948614 7.392069 9.007706 4.665453 3.412795 6.860168 2.156491 3.887072 8.211226 1.088966 3.407671 2.159411 8.692676 5.502844 4.765644 2.481146 4.976190 8.665565 8.977844 0.000000 5.330085 7.072583 7.919982 7.591369 9.082728 4.665203 3.412786 6.903333 3.887084 2.156473 8.017749 3.407817 1.089031 2.159508 8.883747 4.784818 5.524424 4.976035 2.480702 7.901738 9.050974 4.307496 0.000000 6.094032 7.732258 8.802732 8.415582 9.981917 5.383571 3.892495 7.745468 3.409550 3.409593 8.895305 2.160016 2.159958 1.088184 9.753231 5.906256 5.909242 4.306807 4.306728 9.052515 9.801126 2.487693 2.487846 0.000000 4.898897 5.482200 3.209450 2.190367 2.171091 5.252315 6.726031 3.215846 7.429298 7.619869 4.605910 8.817109 8.977788 9.512659 1.081319 5.107362 4.884340 7.042117 7.395947 5.087987 4.853974 9.467718 9.732526 10.596549 0.000000 2.839535 0.991132 2.664429 4.239044 3.813645 4.553812 5.082506 3.041628 5.367114 5.808216 2.006084 6.293683 6.672235 6.891528 4.566282 5.258183 4.830180 5.188867 5.974284 2.860165 2.341451 6.792081 7.406653 7.755127 5.588637 0.000000 1.3723483 0.2565032 0.2353630 -10.01610 -9.98667 -9.94958 -9.92327 -9.91812 -9.90568 -9.90540 -9.90529 -9.90497 -9.90479 -7.70522 -5.72878 -5.72214 -5.71423 -1.01094 -0.97991 -0.83254 -0.79693 -0.78302 -0.73962 -0.69070 -0.68171 -0.65661 -0.61071 -0.57280 -0.55231 -0.54781 -0.52737 -0.49220 -0.46919 -0.46482 -0.45324 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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 -88.10131 -18.80041 -14.08493 -14.03249 -14.00052 -10.01610 -9.98667 -9.94958 -9.92327 -9.91812 -9.90568 -9.90540 -9.90529 -9.90497 -9.90479 -7.70522 -5.72878 -5.72214 -5.71423 -1.01094 -0.97991 -0.83254 -0.79693 -0.78302 -0.73962 -0.69070 -0.68171 -0.65661 -0.61071 -0.57280 -0.55231 -0.54781 -0.52737 -0.49220 -0.46919 -0.46482 -0.45324 -0.43227 -0.42268 -0.41027 -0.40401 -0.39373 -0.37955 -0.37110 -0.35654 -0.33017 -0.32569 -0.30790 -0.30549 -0.30287 -0.27599 -0.27050 -0.26238 -0.25140 -0.23152 -0.22429 -0.22163 -0.19439 -0.04386 -0.04130 -0.03377 0.00068 0.00818 0.02993 0.06352 0.08009 0.09581 0.09783 0.10126 0.11068 0.12717 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6PZ 3 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 0.74110 1.22725 0.97881 1.00639 1.09950 0.81426 1.78815 1.79786 1.80947 0.21202 0.21055 0.20895 0.57529 0.69950 0.84355 0.24828 0.52533 0.86220 1.13232 0.85949 0.94744 0.89425 1.11507 1.25491 1.09020 0.33989 0.46387 0.30988 1.15931 0.83088 0.83927 0.70138 0.93254 0.99950 1.11544 0.08534 0.15424 0.35749 1.15983 0.83029 0.88795 0.76744 0.98725 1.00512 0.91139 0.06796 0.18200 0.29630 1.16000 0.83014 0.90383 0.80989 1.03955 0.89475 0.90832 0.20713 0.04473 0.25760 1.17422 0.81411 0.71381 0.86030 0.85302 0.87955 0.96428 0.07391 0.13959 0.36209 1.17435 0.81397 0.75272 0.38058 0.87423 0.80651 0.92355 -0.09553 0.10415 -0.18949 1.17434 0.81427 0.77910 0.43739 0.86688 0.86716 0.85841 -0.04264 0.13720 0.22382 1.17438 0.81403 0.75429 0.53271 0.89816 0.79797 0.92798 0.09756 0.20265 0.18556 1.17437 0.81404 0.75444 0.53043 0.89637 0.80220 0.92630 0.07731 0.22952 0.16082 1.17444 0.81433 0.75968 0.59673 0.83787 0.75609 0.97036 0.08183 0.07581 0.19783 1.17439 0.81412 0.75667 0.50357 0.89408 0.79552 0.93139 0.05086 0.21150 0.09070 1.17439 0.81412 0.75661 0.50485 0.89547 0.79160 0.93367 0.06276 0.18096 0.10936 1.17439 0.81415 0.75609 0.52006 0.90975 0.79812 0.91197 0.16522 0.21357 -0.02229 1.17444 0.81422 0.78651 0.46035 0.83845 0.89835 0.83268 0.13455 0.14535 0.22370 0.50605 0.20716 0.50409 0.20371 0.51911 0.23886 0.51872 0.23703 0.50848 0.23547 0.50970 0.25173 0.51933 0.25008 0.51922 0.24972 0.51931 0.24715 0.51210 0.22243 0.47997 0.14978 -0.5616 2.1393 -0.3783 2.2439 -90.6748 -93.8844 -89.0524 4.9752 -0.3849 -4.4130 0.5291 -2.6806 2.1515 4.9752 -0.3849 -4.4130 -69.0808 -5.6915 -12.0481 25.8853 42.2265 1.5017 -12.8618 -0.3584 -16.2293 7.2620 -5028.7362 -748.0491 -392.6381 62.4998 -66.3825 154.4474 -96.5549 -19.8480 -73.1996 -848.4122 -827.7753 -197.2120 -4.2957 -33.0189 49.0940 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 0 210.1914999999999 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980515 0.000000 2.815522 2.434609 0.000000 2.824177 4.426334 2.246443 0.000000 4.021648 3.235557 1.413647 2.323870 0.000000 1.934088 5.744921 4.170489 2.985779 5.005369 0.000000 2.811585 6.717010 5.461716 4.484653 6.428886 1.506344 0.000000 1.797239 3.395937 1.387669 1.358228 2.290015 2.811761 4.168401 0.000000 3.574144 7.121276 6.218143 5.283917 7.195020 2.541003 1.419583 4.962899 0.000000 3.638936 7.574024 6.255375 5.406558 7.259355 2.540931 1.419126 5.040250 2.444891 0.000000 3.371629 1.451159 1.463536 3.681735 2.480519 5.102808 6.180055 2.595361 6.856798 6.873667 0.000000 4.782670 8.265249 7.518771 6.676826 8.556973 3.839750 2.459325 6.300446 1.412036 2.824201 8.040277 0.000000 4.832096 8.659562 7.550335 6.774875 8.611816 3.840190 2.459568 6.362262 2.824659 1.412458 8.055505 2.447130 0.000000 5.310255 8.972953 8.109399 7.322831 9.191735 4.349685 2.843361 6.904383 2.449144 2.448926 8.581590 1.414750 1.414408 0.000000 3.923414 4.271780 2.150791 1.392243 1.357512 4.368234 5.863932 2.158309 6.642153 6.746483 3.545186 8.039510 8.126506 8.698261 0.000000 2.471259 6.135463 4.227701 2.868238 4.907669 1.099928 2.190549 2.923622 3.443840 2.715322 5.266755 4.623611 4.109744 4.891382 4.179449 0.000000 2.462174 5.787710 4.232494 2.699128 4.865746 1.099666 2.193054 2.864787 2.738189 3.430022 5.309652 4.125589 4.614651 4.894280 4.062076 1.792273 0.000000 3.599443 6.749932 5.985307 5.022798 6.881392 2.744605 2.178631 4.771037 1.096598 3.438167 6.659591 2.178463 3.921256 3.442816 6.316070 3.768519 2.537305 0.000000 3.714844 7.577009 6.055550 5.250619 7.001858 2.745464 2.178776 4.914534 3.438643 1.096718 6.692392 3.920919 2.178247 3.442291 6.510676 2.496826 3.744814 4.343740 0.000000 2.948607 2.038784 2.095577 4.049997 3.357575 4.805053 5.687858 2.774375 6.396723 6.236726 1.100450 7.472943 7.337211 7.896544 4.229744 5.001798 5.212930 6.338605 6.050846 0.000000 4.313548 2.129377 2.070809 4.261395 2.584717 5.958966 7.086395 3.363826 7.859397 7.680483 1.105093 9.044459 8.890106 9.513161 3.832109 5.969169 6.192122 7.703150 7.377540 1.815314 0.000000 5.557931 8.765330 8.218882 7.402543 9.243496 4.715673 3.449672 7.036297 2.176127 3.919772 8.698691 1.095574 3.440833 2.180199 8.735399 5.575751 4.830322 2.506462 5.016489 8.166906 9.742782 0.000000 5.633365 9.417466 8.270079 7.559000 9.333442 4.716175 3.449896 7.134350 3.920243 2.176704 8.723704 3.440942 1.095588 2.179968 8.877105 4.807695 5.560978 5.016840 2.506163 7.945307 9.487033 4.347709 0.000000 6.351749 9.924374 9.161752 8.417529 10.268611 5.445376 3.939059 7.979249 3.442213 3.442188 9.572947 2.181217 2.180989 1.095700 9.792005 5.967440 5.970289 4.348199 4.347760 8.846226 10.505340 2.512859 2.512748 0.000000 4.923919 5.198831 3.200680 2.183537 2.138016 5.108455 6.610534 3.204426 7.371229 7.491272 4.537083 8.774382 8.875986 9.449030 1.086749 4.828415 4.682894 7.009307 7.232759 5.279615 4.695416 9.451807 9.618679 10.543475 0.000000 4.664306 0.991390 2.686007 4.559672 3.042934 6.289328 7.369432 3.768049 7.751775 8.300237 2.008920 8.953285 9.433350 9.730328 4.138512 6.641520 6.193341 7.289982 8.295488 2.873351 2.371975 9.423131 10.221441 10.703961 4.926543 0.000000 1.3506282 0.2214116 0.2069606 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= 173 173 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5943 LenP2D= 19253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1024.01579574068 -1024.00374050151 0.012055239177 -1024.19814514391 -0.194404642402 -1024.20779221165 -0.009647067741 -1024.24385682874 -0.036064617091 -1024.24776000506 -0.003903176323 -1024.24840034071 -0.000640335649 -1024.24843326567 -0.000032924957 -1024.24843637636 -0.000003110690 -1024.24855718662 -0.000120810263 -1024.24855750667 -0.000000320050 -1024.24855745846 0.000000048211 -1024.24855755289 -0.000000094428 -1024.24855755929 -0.000000006401 -1024.24855755988 -0.000000000594 -1024.24855755996 -0.000000000073 -1024.24855755994 0.000000000016 -1024.24855756 17 1.020868684472e+03 -4.489537633370e+03 1.402518577115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20969954e-01 8.41661850e-01 -1.48850662e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018524326 0.020589212 0.008554725 -0.007197265 0.026497485 -0.004044018 -0.011592701 -0.002522274 -0.002887516 0.002908057 -0.006035007 -0.001992198 0.029509054 -0.012427358 -0.004190546 -0.003062366 -0.032092258 -0.009021859 -0.002807898 -0.009255220 -0.002295165 0.031605255 -0.001789578 0.000656730 0.002621521 0.000177281 -0.004005090 0.002111236 -0.001521731 0.004170917 0.006447227 -0.010978950 0.009057790 -0.004476508 0.004633095 -0.009131150 -0.005220705 0.000946121 0.009866003 -0.009104899 0.004467045 0.000547869 -0.020119944 0.017413996 0.007324849 -0.000180254 0.004556410 0.000339224 -0.000326301 0.004977493 0.002638891 0.003041557 -0.001003067 -0.003909070 0.002732763 -0.002342931 0.003374170 0.006004432 -0.000910154 -0.008553642 0.001235669 -0.007554227 0.002781842 -0.002176195 0.001730847 -0.003872864 -0.002423011 0.000196259 0.003990737 -0.004713477 0.002166347 0.000243809 0.004191932 -0.000428079 -0.000312105 -0.000482853 0.000509243 0.000667669 0.032092258 0.009370647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.27391519180 -1024.27392939868 -0.000014206880 -1024.27392919775 0.000000200925 -1024.27392949519 -0.000000297443 -1024.27392950275 -0.000000007555 -1024.27392950991 -0.000000007159 -1024.27392951002 -0.000000000114 -1024.27392951002 0.000000000007 -1024.27392951000 0.000000000021 -1024.27392951 9 1.020281558494e+03 -4.415336689069e+03 1.365623757567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -88.111694 -18.781389 -14.088532 -14.039079 -14.006765 -10.003883 -9.998728 -9.955220 -9.942603 -9.929646 -9.916393 -9.916117 -9.915826 -9.915624 -9.915354 -7.712645 -5.736261 -5.730669 -5.721753 -1.002177 -0.952955 -0.836660 -0.794353 -0.786456 -0.734235 -0.689252 -0.683697 -0.657132 -0.614441 -0.574908 -0.555917 -0.543587 -0.531369 -0.488786 -0.468770 -0.465369 -0.428998 -0.427596 -0.420476 -0.413971 -0.402485 -0.388011 -0.382980 -0.377013 -0.366045 -0.334289 -0.314644 -0.312702 -0.308634 -0.306730 -0.285943 -0.276044 -0.264798 -0.251101 -0.235748 -0.232102 -0.228890 -0.205377 -0.063981 -0.050526 -0.044653 -0.016052 -0.003353 0.022277 0.038140 0.086079 0.090113 0.090742 0.103535 0.113865 0.121722 0.125249 0.130970 0.138019 0.139834 0.147013 0.155459 0.161293 0.175453 0.182818 0.196963 0.206937 0.214101 0.225422 0.246387 0.254357 0.258040 0.261854 0.268262 0.283879 0.287418 0.294394 0.298959 0.304913 0.320478 0.325058 0.328597 0.341662 0.349451 0.352930 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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 -88.11169 -18.78139 -14.08853 -14.03908 -14.00677 -10.00388 -9.99873 -9.95522 -9.94260 -9.92965 -9.91639 -9.91612 -9.91583 -9.91562 -9.91535 -7.71264 -5.73626 -5.73067 -5.72175 -1.00218 -0.95295 -0.83666 -0.79435 -0.78646 -0.73423 -0.68925 -0.68370 -0.65713 -0.61444 -0.57491 -0.55592 -0.54359 -0.53137 -0.48879 -0.46877 -0.46537 -0.42900 -0.42760 -0.42048 -0.41397 -0.40249 -0.38801 -0.38298 -0.37701 -0.36605 -0.33429 -0.31464 -0.31270 -0.30863 -0.30673 -0.28594 -0.27604 -0.26480 -0.25110 -0.23575 -0.23210 -0.22889 -0.20538 -0.06398 -0.05053 -0.04465 -0.01605 -0.00335 0.02228 0.03814 0.08608 0.09011 0.09074 0.10354 0.11387 0.12172 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 0.74108 1.22729 0.97852 1.00712 1.09215 0.84186 1.78751 1.79706 1.80980 0.21238 0.21108 0.20919 0.56254 0.68239 0.84402 0.28097 0.57224 0.88833 1.13237 0.85946 0.95058 0.89922 1.16260 1.16472 1.10858 0.36628 0.43171 0.33793 1.15933 0.83087 0.84045 0.70341 0.93134 0.99550 1.11645 0.07336 0.13766 0.37102 1.15983 0.83028 0.88945 0.76711 1.01173 0.98405 0.91259 0.09298 0.14508 0.29381 1.16012 0.83001 0.91362 0.82155 1.03079 0.86325 0.91403 0.21689 0.03117 0.26530 1.17436 0.81407 0.72146 0.86499 0.84260 0.82439 0.96880 0.08380 0.15580 0.34214 1.17439 0.81401 0.75211 0.39869 0.87519 0.80482 0.90665 -0.14340 0.12915 -0.18200 1.17439 0.81429 0.77519 0.44678 0.84887 0.87085 0.84198 -0.04126 0.10147 0.21747 1.17441 0.81404 0.75442 0.55301 0.90894 0.78264 0.91320 0.08195 0.20419 0.18237 1.17441 0.81405 0.75459 0.54888 0.90695 0.79010 0.90775 0.07691 0.24368 0.16148 1.17442 0.81435 0.75611 0.61010 1.00062 0.74577 0.82828 0.22266 0.08111 0.08290 1.17442 0.81415 0.75665 0.51747 0.90240 0.78658 0.91387 0.02832 0.22553 0.10011 1.17442 0.81415 0.75643 0.51761 0.90429 0.78225 0.91639 0.04496 0.19310 0.11659 1.17443 0.81417 0.75684 0.53306 0.92326 0.78155 0.89371 0.15344 0.20585 -0.00315 1.17442 0.81422 0.78918 0.44916 0.84258 0.91332 0.82358 0.14289 0.14733 0.21199 0.50830 0.19891 0.50632 0.18820 0.51502 0.24361 0.51547 0.24659 0.51278 0.24850 0.51102 0.24998 0.51558 0.25433 0.51566 0.25465 0.51551 0.25256 0.51130 0.22513 0.48410 0.15653 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 S O N N N C C C C C C C C C C H H H H H H H H H H H 0.254471 -0.413448 -0.159392 -0.086906 -0.046739 -0.792421 0.470380 -0.050038 -0.369175 -0.378819 -0.316325 -0.219507 -0.220201 -0.233165 -0.308671 0.292790 0.305487 0.241362 0.237940 0.238715 0.239001 0.230096 0.229688 0.231934 0.263571 0.359372 0.00000 -4.66077431e-01 -7.11001310e-02 2.99424678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1847 -0.1807 0.7611 1.4196 -81.5663 -101.7310 -88.5382 -0.1444 -0.1268 -0.8512 9.0456 -11.1192 2.0736 -0.1444 -0.1268 -0.8512 -37.3459 -57.8926 -11.9607 6.3669 27.0439 -4.8698 -6.8931 -5.1314 -3.1170 16.0525 -5238.0679 -860.8490 -384.8720 -70.2643 -99.2309 -176.1662 -16.5564 2.3651 -37.6731 -1069.3279 -916.2903 -183.8570 -33.6126 -11.6494 -7.8594 0 -1024.2739295 4.114E-9 7.374E-6 6.7251779,-8.266854,1.5416761,-0.1073861,-0.0942759,-0.6328333 C01 [X(C10H11N3O1S1)] -0.4660774 -0.0711001 0.2994247 @ 0.000011165 -0.000006254 -0.000005208 0.000001365 -0.000020959 0.000015417 -0.000015449 -0.000001683 0.000000459 0.000005908 -0.000003127 -0.000002801 0.000007554 -0.000014147 -0.000014864 -0.000004500 -0.000000103 -0.000000861 0.000001485 -0.000000790 0.000002889 -0.000017448 0.000015967 0.000003402 -0.000002580 0.000003121 0.000001114 0.000003023 -0.000001816 0.000000593 0.000008799 0.000033053 -0.000017000 0.000000390 0.000001360 0.000003642 -0.000000380 -0.000002260 0.000003364 -0.000001016 -0.000000236 0.000005995 0.000003436 0.000004887 -0.000005200 -0.000000030 -0.000002291 -0.000002679 0.000000741 0.000001912 -0.000001528 -0.000001630 0.000003151 0.000002314 0.000001803 -0.000004103 0.000000609 0.000000104 -0.000006056 0.000002123 0.000001098 -0.000005712 0.000000046 -0.000002375 0.000003269 0.000005376 0.000002120 -0.000003965 0.000003888 -0.000000131 -0.000000245 0.000005966 -0.000000199 0.000000372 -0.000008366 -0.000003254 0.000006654 0.000001311 210.1914999999999 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000208601 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1914999999999 0 1 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23897.inp" -scrdir="/scratch/" chk=000208601-Freq.chk nprocshared=4 mem=3GB #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 000208601 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000093 0.000029 0.112453 0.033647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.677739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.1574299781 180 416 180 58 58 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 26 26 26 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 0 210.1914999999999 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980515 0.000000 2.815523 2.434609 0.000000 2.824177 4.426334 2.246443 0.000000 4.021648 3.235557 1.413647 2.323869 0.000000 1.934087 5.744921 4.170489 2.985779 5.005369 0.000000 2.811584 6.717010 5.461716 4.484653 6.428885 1.506344 0.000000 1.797239 3.395938 1.387669 1.358228 2.290014 2.811761 4.168401 0.000000 3.574144 7.121276 6.218143 5.283917 7.195020 2.541004 1.419583 4.962899 0.000000 3.638936 7.574024 6.255375 5.406558 7.259355 2.540931 1.419127 5.040249 2.444892 0.000000 3.371630 1.451159 1.463536 3.681736 2.480519 5.102808 6.180055 2.595362 6.856798 6.873668 0.000000 4.782669 8.265249 7.518772 6.676826 8.556973 3.839750 2.459325 6.300447 1.412036 2.824201 8.040278 0.000000 4.832095 8.659562 7.550335 6.774875 8.611815 3.840189 2.459568 6.362261 2.824659 1.412457 8.055505 2.447129 0.000000 5.310255 8.972953 8.109399 7.322832 9.191734 4.349686 2.843362 6.904383 2.449144 2.448926 8.581591 1.414750 1.414408 0.000000 3.923415 4.271780 2.150792 1.392243 1.357512 4.368234 5.863931 2.158309 6.642153 6.746483 3.545187 8.039511 8.126506 8.698261 0.000000 2.471258 6.135463 4.227701 2.868238 4.907668 1.099927 2.190548 2.923621 3.443840 2.715323 5.266755 4.623612 4.109744 4.891382 4.179449 0.000000 2.462173 5.787710 4.232494 2.699129 4.865746 1.099666 2.193054 2.864787 2.738189 3.430022 5.309653 4.125590 4.614651 4.894280 4.062076 1.792274 0.000000 3.599443 6.749932 5.985307 5.022798 6.881392 2.744605 2.178631 4.771037 1.096597 3.438167 6.659592 2.178463 3.921255 3.442816 6.316070 3.768520 2.537305 0.000000 3.714844 7.577009 6.055551 5.250619 7.001858 2.745463 2.178777 4.914534 3.438643 1.096718 6.692392 3.920919 2.178247 3.442291 6.510676 2.496826 3.744814 4.343740 0.000000 2.948607 2.038785 2.095577 4.049997 3.357574 4.805052 5.687858 2.774374 6.396723 6.236726 1.100450 7.472943 7.337210 7.896543 4.229744 5.001797 5.212930 6.338605 6.050846 0.000000 4.313548 2.129377 2.070809 4.261395 2.584717 5.958965 7.086395 3.363826 7.859397 7.680483 1.105093 9.044459 8.890105 9.513161 3.832110 5.969169 6.192122 7.703150 7.377540 1.815314 0.000000 5.557931 8.765330 8.218882 7.402543 9.243495 4.715674 3.449672 7.036297 2.176127 3.919771 8.698691 1.095574 3.440833 2.180199 8.735399 5.575751 4.830321 2.506461 5.016489 8.166905 9.742782 0.000000 5.633365 9.417467 8.270079 7.559000 9.333442 4.716174 3.449896 7.134350 3.920244 2.176704 8.723705 3.440942 1.095589 2.179968 8.877104 4.807695 5.560978 5.016840 2.506162 7.945306 9.487032 4.347710 0.000000 6.351749 9.924374 9.161753 8.417530 10.268611 5.445377 3.939060 7.979249 3.442213 3.442188 9.572948 2.181217 2.180990 1.095700 9.792005 5.967440 5.970289 4.348199 4.347760 8.846226 10.505340 2.512859 2.512749 0.000000 4.923919 5.198831 3.200680 2.183537 2.138016 5.108455 6.610534 3.204426 7.371229 7.491272 4.537083 8.774383 8.875986 9.449030 1.086749 4.828415 4.682894 7.009308 7.232759 5.279615 4.695415 9.451807 9.618679 10.543476 0.000000 4.664307 0.991390 2.686007 4.559673 3.042935 6.289329 7.369433 3.768049 7.751775 8.300237 2.008920 8.953286 9.433349 9.730329 4.138512 6.641520 6.193342 7.289983 8.295488 2.873351 2.371975 9.423131 10.221441 10.703962 4.926543 0.000000 C10H11N3OS 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 0 210.1914999999999 AuxInfo=1/0/N:14,12,13,9,10,6,15,11,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.2,12.2/rA:26SONN2N2CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s1s3s4;s7;s7;s2s3;s9;s10;s12s13;s4s5;s6;s6;s9;s10;s11;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3506280 0.2214116 0.2069606 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= 6786 NPrTT= 34277 LenC2= 5943 LenP2D= 19253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1024.04044135177 -1024.00594776594 0.034493585829 -1024.22757134004 -0.221623574101 -1024.24586177554 -0.018290435501 -1024.27070104418 -0.024839268643 -1024.27340074714 -0.002699702959 -1024.27382271752 -0.000421970377 -1024.27385030496 -0.000027587444 -1024.27385330480 -0.000002999834 -1024.27391005405 -0.000056749250 -1024.27391017501 -0.000000120967 -1024.27391015906 0.000000015952 -1024.27391028865 -0.000000129590 -1024.27391029326 -0.000000004609 -1024.27391029350 -0.000000000240 -1024.27391029350 0.000000000003 -1024.27391029350 0.000000000001 -1024.27391029 17 1.020281707855e+03 -4.415336910327e+03 1.365623862200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 3.88D+02 9.45D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 1.38D+02 2.72D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 6.81D-01 8.87D-02. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 3.39D-04 1.46D-03. 62 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 5.44D-08 2.78D-05. 13 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 6.58D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 1.20D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.878 18.847 115.070 -3.736 0.723 111.136 369.086 38.095 219.583 -6.187 0.525 216.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043S Thu Nov 9 22:58:40 2017 -88.11169 -18.78139 -14.08853 -14.03909 -14.00676 -10.00389 -9.99872 -9.95523 -9.94260 -9.92963 -9.91639 -9.91611 -9.91582 -9.91562 -9.91535 -7.71265 -5.73626 -5.73067 -5.72176 -1.00218 -0.95296 -0.83666 -0.79435 -0.78645 -0.73423 -0.68925 -0.68369 -0.65713 -0.61444 -0.57491 -0.55591 -0.54359 -0.53137 -0.48879 -0.46876 -0.46537 -0.42900 -0.42759 -0.42047 -0.41397 -0.40249 -0.38801 -0.38298 -0.37701 -0.36604 -0.33428 -0.31464 -0.31270 -0.30863 -0.30673 -0.28595 -0.27604 -0.26480 -0.25110 -0.23575 -0.23210 -0.22889 -0.20538 -0.06398 -0.05053 -0.04465 -0.01605 -0.00336 0.02227 0.03814 0.08608 0.09012 0.09075 0.10354 0.11387 0.12173 0.12525 0.13097 0.13802 0.13983 0.14702 0.15547 0.16129 0.17546 0.18283 0.19696 0.20695 0.21412 0.22543 0.24641 0.25436 0.25806 0.26187 0.26830 0.28389 0.28743 0.29439 0.29896 0.30490 0.32050 0.32505 0.32860 0.34168 0.34945 0.35293 0.36311 0.36939 0.38246 0.38620 0.39699 0.39830 0.41102 0.42019 0.43510 0.44633 0.44890 0.47805 0.48517 0.49180 0.50632 0.50991 0.53155 0.56785 0.57867 0.58863 0.60049 0.60378 0.61692 0.62148 0.63073 0.63995 0.65034 0.66533 0.67251 0.71829 0.72296 0.75194 0.77449 0.77926 0.82515 0.83313 0.87544 0.89110 0.90358 0.90714 0.92893 0.94007 0.96429 0.98852 0.99307 1.02068 1.04412 1.07366 1.09291 1.11588 1.12747 1.14496 1.15326 1.21481 1.29194 1.29296 1.32987 1.35745 1.45066 1.47442 1.63130 5.12051 5.14003 5.23775 7.40820 22.31176 22.39400 22.46485 22.46883 22.51409 22.54227 22.60304 22.65272 22.65930 22.76563 31.41956 31.46247 31.50858 41.45352 191.66210 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 S O N N N C C C C C C C C C C H H H H H H H H H H H 0.254399 -0.413479 -0.159431 -0.086895 -0.046746 -0.792504 0.470589 -0.049888 -0.369248 -0.378960 -0.316202 -0.219486 -0.220198 -0.233187 -0.308684 0.292800 0.305488 0.241386 0.237961 0.238670 0.238992 0.230086 0.229680 0.231931 0.263554 0.359369 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 S O N N N C C C C C C C C C C 0.254399 -0.054109 -0.159431 -0.086895 -0.046746 -0.194216 0.470589 -0.049888 -0.127862 -0.140999 0.161461 0.010600 0.009483 -0.001256 -0.045129 0.00000 4.68841867e-01 -1.69651377e-02 -3.02688003e-01 2.24877811e+02 1.88471184e+01 1.15070004e+02 -3.73602455e+00 7.23284406e-01 1.11136423e+02 -10.1636 -5.7969 -0.0027 -0.0022 -0.0015 2.6288 11.2201 17.6782 42.0425 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 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 9.3217 17.6317 42.0253 47.1829 65.5535 127.5474 131.3077 189.5307 218.2652 254.8607 322.9412 358.4139 401.9777 428.7476 435.7926 474.6553 480.1948 554.1139 616.3537 632.6922 642.7771 676.0887 701.9433 730.9276 776.5603 810.3997 850.7442 853.0361 886.6392 915.4920 925.1919 928.8091 968.5291 978.7259 990.1401 998.7149 1026.2180 1044.5084 1075.4272 1125.2389 1144.0018 1159.2041 1173.9538 1188.5153 1220.4600 1228.0940 1247.9088 1259.4264 1306.4278 1325.7339 1335.2926 1378.2333 1384.9500 1400.2240 1409.6100 1440.4387 1449.2465 1451.6768 1483.8958 1593.4519 1613.6148 3026.5158 3058.0620 3116.4136 3123.6649 3126.1074 3136.5380 3138.3194 3150.5527 3166.6157 3251.1879 3561.0280 4.9338 4.4725 6.1897 5.6532 4.2909 6.6065 8.0339 3.2989 8.1892 4.3559 2.2674 1.7817 2.8008 3.3295 2.7378 4.9101 5.2925 6.1445 6.3305 5.2979 5.3246 6.5504 1.6636 6.1012 2.1660 3.9028 1.3656 1.2500 1.5233 2.4259 10.7943 1.4505 6.4281 1.3910 6.1945 1.3228 2.1993 2.1034 1.4957 1.0793 2.5228 3.0724 1.0527 1.1124 2.1466 2.8268 1.5932 1.7582 4.3556 1.2783 1.6757 2.3093 8.7726 3.0371 1.3443 2.1786 1.1258 1.1035 2.3516 6.0879 6.1064 1.0619 1.0582 1.1044 1.0858 1.0882 1.1087 1.0921 1.0964 1.1017 1.0987 1.0661 0.0003 0.0008 0.0064 0.0074 0.0109 0.0633 0.0816 0.0698 0.2299 0.1667 0.1393 0.1349 0.2666 0.3606 0.3063 0.6518 0.7190 1.1116 1.4169 1.2495 1.2962 1.7641 0.4829 1.9205 0.7696 1.5102 0.5823 0.5359 0.7056 1.1980 5.4439 0.7373 3.5527 0.7851 3.5781 0.7774 1.3646 1.3521 1.0192 0.8052 1.9453 2.4325 0.8547 0.9258 1.8839 2.5119 1.4618 1.6431 4.3799 1.3238 1.7604 2.5845 9.9140 3.5083 1.5738 2.6633 1.3932 1.3701 3.0509 9.1075 9.3678 5.7306 5.8303 6.3195 6.2422 6.2655 6.4265 6.3373 6.4121 6.5089 6.8424 7.9656 0.0758 0.2364 1.5829 1.1134 3.3145 3.1781 0.2868 2.8988 0.3076 4.7537 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