Gaussian 09 GINC-KIMIK2119 CBGUSER 000119278 EM64L-G09RevD.01 25-Aug-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 206.1332999999999 0 1 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5157.inp" -scrdir="/scratch/" chk=000119278.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119278 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 16 16 16 8 15 7 15 15 16 28 6 7 17 18 8 10 9 11 13 19 20 12 21 14 22 14 23 24 25 26 27 29 30 31 1.3625 1.4077 1.2304 1.2276 1.3798 1.4444 1.0153 1.506 1.519 1.0963 1.097 1.3885 1.3887 1.5201 1.395 1.5179 1.095 1.0951 1.3949 1.0864 1.3949 1.0867 1.3947 1.086 1.0949 1.0951 1.0943 1.086 1.0926 1.0926 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 15 16 6 6 6 7 7 17 5 5 8 2 2 5 1 1 6 7 7 7 13 13 19 6 6 12 8 8 14 10 10 14 9 9 9 24 24 25 11 11 12 1 1 3 4 4 4 29 29 30 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 16 28 28 7 17 18 17 18 18 8 10 10 5 9 9 6 11 11 13 19 20 19 20 20 12 21 21 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 3 4 4 29 30 31 30 31 31 114.8948 123.5591 118.2027 118.2328 113.4305 109.8911 110.4037 109.2807 107.6059 105.9337 120.2764 118.8073 120.9164 122.5058 122.0836 115.4104 121.2184 119.2447 119.5369 112.7417 108.115 108.2267 109.6579 109.2702 108.7432 119.5364 121.1059 119.3576 120.0051 120.4084 119.5865 120.0077 120.0007 119.9916 111.0658 110.9927 110.3906 107.8495 108.2205 108.2104 119.9975 120.0007 120.0019 123.7016 110.6973 125.601 108.2659 111.2752 108.146 109.9554 109.3889 109.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 16 16 28 28 15 15 15 28 28 28 7 7 17 17 18 18 6 6 17 17 18 18 5 5 10 10 5 5 8 8 2 2 2 5 5 5 1 1 6 6 7 7 7 19 19 19 20 20 20 6 6 21 21 8 8 22 22 10 10 23 23 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 6 11 3 4 1 3 1 3 29 30 31 29 30 31 8 10 8 10 8 10 2 9 2 9 2 9 1 11 1 11 12 21 12 21 13 19 20 13 19 20 14 22 14 22 24 25 26 24 25 26 24 25 26 14 23 14 23 12 27 12 27 11 27 11 27 90.0135 -89.9958 -0.1225 179.9937 -179.9989 0.1199 0.8636 -179.0176 131.3767 10.4325 -110.1947 -49.4861 -170.4303 68.9426 -90.004 89.9978 32.6459 -147.3523 149.1376 -30.8605 -28.2171 151.9061 -151.2037 28.9195 94.2053 -85.6715 -0.0118 179.9975 179.9863 -0.0044 179.9953 -0.1292 -0.0028 179.8726 1.3649 -120.0284 122.3474 -178.7578 59.849 -57.7752 -179.9809 -0.0225 0.0099 179.9684 -60.1169 59.8582 179.8405 60.3962 -179.6288 -59.6464 179.4975 -60.5274 59.4549 0.0045 179.9654 -179.8732 0.0877 -0.0083 179.9985 -179.9671 0.0397 0.0011 179.9943 -179.9598 0.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 40851 LenC2= 7408 LenP2D= 24547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00230 0.00490 0.00553 0.00723 0.01212 0.01419 0.01517 0.01924 0.02005 0.02142 0.02157 0.02161 0.02169 0.02185 0.02219 0.02458 0.02653 0.03616 0.03923 0.05367 0.05627 0.05683 0.06193 0.06713 0.07058 0.07410 0.07817 0.09429 0.09736 0.13033 0.13315 0.15469 0.15898 0.15966 0.16000 0.16005 0.16007 0.16018 0.16030 0.16056 0.16137 0.16420 0.21453 0.21695 0.21992 0.22132 0.22586 0.23158 0.24550 0.24988 0.25011 0.25418 0.25935 0.26324 0.29710 0.30381 0.30731 0.32190 0.33775 0.33996 0.34095 0.34248 0.34264 0.34327 0.34408 0.34503 0.34559 0.34601 0.35217 0.35275 0.35314 0.35320 0.38853 0.39530 0.42080 0.43211 0.45056 0.45176 0.46209 0.46549 0.47885 0.48283 0.49589 0.55934 0.88917 0.92024 RFO step: Lambda=-4.74827109D-08. 1 2 3 0.00111566 0.00000122 0.00000000 0.00000089 0.00000028 0.00000028 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 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 2.71239 2.70171 2.38283 2.36950 2.59352 2.76956 1.92847 2.88746 2.91919 2.08288 2.08976 2.67640 2.68389 2.87641 2.66310 2.90514 2.10207 2.09650 2.66574 2.07100 2.66567 2.06854 2.67346 2.06976 2.08556 2.08614 2.08721 2.06949 2.08873 2.08133 2.08932 2.06373 2.13333 2.04559 2.10417 1.93681 1.92290 1.90654 1.93209 1.86994 1.89418 2.13762 2.09840 2.04707 2.09612 2.14518 2.04178 2.10527 2.04280 2.13228 1.99018 1.86789 1.88599 1.93203 1.95555 1.82256 2.11746 2.06579 2.09991 2.08625 2.07845 2.11847 2.09642 2.09051 2.09625 1.94058 1.93295 1.92899 1.87048 1.89840 1.89065 2.08687 2.09278 2.10353 2.17690 1.88334 2.22285 1.93984 1.88533 1.94291 1.89600 1.90129 1.89742 1.50548 -1.71536 -0.12762 3.02793 3.12135 -0.00580 -0.03513 3.12090 2.09781 0.01943 -2.06251 -1.02841 -3.10679 1.09446 -2.17892 0.97742 -0.03277 3.12356 2.04643 -1.08042 -1.48781 1.63812 2.65454 -0.50271 0.59215 -2.56511 -0.06514 -3.12334 3.06212 0.00392 3.12680 -0.02181 -0.00080 3.13378 0.11971 -2.02293 2.30630 -3.00574 1.13480 -0.81916 -3.06531 0.07094 -0.00429 3.13196 -1.00218 1.07548 -3.11233 1.10505 -3.10048 -1.00510 3.13177 -1.07376 1.02162 -0.00190 3.14138 -3.13635 0.00693 0.00143 3.14158 -3.13469 0.00546 0.00158 -3.13856 3.14149 0.00135 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00013 0.00010 0.00004 0.00003 -0.00002 -0.00001 0.00005 -0.00020 -0.00006 0.00001 0.00006 0.00001 -0.00008 0.00000 -0.00010 0.00008 0.00003 -0.00009 0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00006 -0.00011 -0.00001 0.00015 -0.00027 -0.00004 0.00001 0.00008 0.00013 0.00010 -0.00011 0.00014 -0.00003 0.00004 -0.00004 0.00000 -0.00013 0.00009 0.00004 0.00006 -0.00010 0.00009 0.00017 0.00013 -0.00040 0.00001 -0.00014 0.00013 -0.00007 -0.00004 0.00011 -0.00001 0.00008 -0.00007 -0.00006 -0.00006 0.00004 -0.00006 0.00004 0.00009 0.00006 0.00000 -0.00006 -0.00003 0.00003 0.00000 0.00002 -0.00004 -0.00005 -0.00007 0.00007 0.00007 0.00079 0.00077 -0.00057 -0.00041 -0.00101 -0.00085 0.00074 0.00091 -0.00066 -0.00056 -0.00059 -0.00247 -0.00237 -0.00240 0.00036 0.00003 0.00024 -0.00009 0.00035 0.00002 0.00070 0.00033 0.00088 0.00052 0.00063 0.00027 -0.00034 -0.00032 -0.00001 0.00000 0.00024 0.00037 -0.00007 0.00006 -0.00066 -0.00084 -0.00038 -0.00028 -0.00047 0.00000 0.00006 0.00017 0.00003 0.00015 -0.00012 -0.00027 -0.00016 -0.00008 -0.00023 -0.00012 -0.00039 -0.00053 -0.00043 0.00010 -0.00005 -0.00003 -0.00018 0.00000 -0.00010 -0.00012 -0.00022 -0.00007 0.00004 0.00008 0.00019 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00008 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00007 0.00008 -0.00006 -0.00001 0.00010 -0.00005 0.00006 -0.00003 0.00002 -0.00010 -0.00004 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00007 -0.00005 -0.00002 0.00005 0.00006 -0.00012 0.00000 -0.00008 0.00010 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00008 -0.00001 -0.00005 -0.00003 -0.00002 0.00002 -0.00002 -0.00007 -0.00014 -0.00032 -0.00002 -0.00021 0.00041 0.00022 -0.00114 -0.00114 -0.00114 -0.00158 -0.00159 -0.00158 0.00029 0.00046 0.00028 0.00046 0.00017 0.00034 0.00080 0.00104 0.00081 0.00105 0.00094 0.00118 -0.00012 -0.00006 -0.00029 -0.00023 0.00008 -0.00014 0.00025 0.00002 -0.00051 -0.00058 -0.00067 -0.00076 -0.00083 -0.00092 0.00012 0.00006 0.00007 0.00001 -0.00064 -0.00063 -0.00064 -0.00053 -0.00052 -0.00052 -0.00045 -0.00044 -0.00045 -0.00011 -0.00003 0.00012 0.00020 0.00008 0.00006 0.00014 0.00012 -0.00006 -0.00004 -0.00014 -0.00012 -0.00015 -0.00016 0.00009 0.00004 0.00004 -0.00002 -0.00001 0.00009 -0.00012 -0.00006 0.00000 0.00005 -0.00001 -0.00011 0.00000 -0.00014 0.00009 0.00005 -0.00006 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00013 -0.00004 -0.00007 0.00013 -0.00017 -0.00009 0.00007 0.00004 0.00015 0.00001 -0.00015 0.00017 -0.00002 0.00006 -0.00008 0.00002 -0.00006 0.00004 0.00002 0.00011 -0.00004 -0.00003 0.00017 0.00005 -0.00029 0.00000 -0.00009 0.00009 -0.00003 -0.00006 0.00009 0.00001 0.00007 -0.00008 -0.00002 -0.00004 0.00006 -0.00008 0.00001 0.00007 0.00002 0.00004 -0.00006 -0.00004 0.00007 -0.00003 0.00010 -0.00005 -0.00009 -0.00010 0.00005 0.00009 0.00077 0.00070 -0.00071 -0.00073 -0.00103 -0.00105 0.00115 0.00114 -0.00180 -0.00170 -0.00173 -0.00405 -0.00396 -0.00399 0.00064 0.00049 0.00053 0.00037 0.00052 0.00037 0.00150 0.00137 0.00169 0.00157 0.00157 0.00145 -0.00045 -0.00038 -0.00030 -0.00023 0.00032 0.00023 0.00018 0.00008 -0.00116 -0.00142 -0.00105 -0.00104 -0.00130 -0.00092 0.00018 0.00024 0.00011 0.00016 -0.00076 -0.00090 -0.00080 -0.00061 -0.00075 -0.00064 -0.00084 -0.00097 -0.00087 0.00000 -0.00008 0.00009 0.00002 0.00008 -0.00004 0.00002 -0.00010 -0.00013 -0.00001 -0.00006 0.00006 2.71224 2.70155 2.38292 2.36954 2.59356 2.76953 1.92846 2.88755 2.91906 2.08282 2.08976 2.67645 2.68388 2.87630 2.66310 2.90500 2.10217 2.09655 2.66568 2.07100 2.66563 2.06853 2.67345 2.06975 2.08556 2.08613 2.08718 2.06949 2.08873 2.08134 2.08930 2.06386 2.13329 2.04552 2.10431 1.93664 1.92282 1.90661 1.93213 1.87008 1.89419 2.13748 2.09857 2.04705 2.09618 2.14509 2.04180 2.10520 2.04284 2.13229 1.99029 1.86785 1.88596 1.93220 1.95559 1.82227 2.11746 2.06570 2.10000 2.08622 2.07839 2.11856 2.09644 2.09057 2.09618 1.94055 1.93291 1.92905 1.87040 1.89841 1.89072 2.08690 2.09282 2.10347 2.17687 1.88341 2.22282 1.93993 1.88528 1.94282 1.89590 1.90134 1.89751 1.50625 -1.71466 -0.12833 3.02721 3.12032 -0.00685 -0.03398 3.12204 2.09601 0.01772 -2.06424 -1.03246 -3.11075 1.09048 -2.17827 0.97791 -0.03225 3.12393 2.04695 -1.08006 -1.48631 1.63949 2.65624 -0.50114 0.59372 -2.56366 -0.06560 -3.12372 3.06182 0.00369 3.12712 -0.02158 -0.00062 3.13386 0.11854 -2.02436 2.30525 -3.00678 1.13350 -0.82008 -3.06513 0.07117 -0.00418 3.13212 -1.00294 1.07458 -3.11313 1.10444 -3.10123 -1.00575 3.13093 -1.07474 1.02074 -0.00190 3.14130 -3.13625 0.00695 0.00151 3.14154 -3.13467 0.00536 0.00146 -3.13856 3.14143 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.005379 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.892086e-07 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 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 16 16 16 8 15 7 15 15 16 28 6 7 17 18 8 10 9 11 13 19 20 12 21 14 22 14 23 24 25 26 27 29 30 31 1.4353 1.4297 1.2609 1.2539 1.3724 1.4656 1.0205 1.528 1.5448 1.1022 1.1059 1.4163 1.4203 1.5221 1.4093 1.5373 1.1124 1.1094 1.4106 1.0959 1.4106 1.0946 1.4147 1.0953 1.1036 1.1039 1.1045 1.0951 1.1053 1.1014 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 15 15 16 6 6 6 7 7 17 5 5 8 2 2 5 1 1 6 7 7 7 13 13 19 6 6 12 8 8 14 10 10 14 9 9 9 24 24 25 11 11 12 1 1 3 4 4 4 29 29 30 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 16 28 28 7 17 18 17 18 18 8 10 10 5 9 9 6 11 11 13 19 20 19 20 20 12 21 21 14 22 22 14 23 23 24 25 26 25 26 26 12 27 27 3 4 4 29 30 31 30 31 31 118.2429 122.2306 117.2036 120.5602 110.9708 110.1742 109.2367 110.7006 107.1395 108.5288 122.4767 120.2294 117.2887 120.0986 122.9095 116.9854 120.6229 117.0436 122.1705 114.029 107.0222 108.0593 110.697 112.0445 104.4251 121.3216 118.3612 120.316 119.5336 119.0863 121.3794 120.1162 119.7773 120.1065 111.187 110.75 110.5229 107.1706 108.7702 108.3263 119.569 119.9073 120.5236 124.7274 107.9073 127.3598 111.1444 108.0213 111.3208 108.633 108.9362 108.7144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 16 16 28 28 15 15 15 28 28 28 7 7 17 17 18 18 6 6 17 17 18 18 5 5 10 10 5 5 8 8 2 2 2 5 5 5 1 1 6 6 7 7 7 19 19 19 20 20 20 6 6 21 21 8 8 22 22 10 10 23 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 6 11 3 4 1 3 1 3 29 30 31 29 30 31 8 10 8 10 8 10 2 9 2 9 2 9 1 11 1 11 12 21 12 21 13 19 20 13 19 20 14 22 14 22 24 25 26 24 25 26 24 25 26 14 23 14 23 12 27 12 27 11 27 11 86.2577 -98.2831 -7.3122 173.4878 178.8403 -0.3324 -2.0127 178.8146 120.1954 1.1131 -118.173 -58.9235 -178.0059 62.7081 -124.8426 56.002 -1.8777 178.9669 117.2518 -61.9036 -85.2451 93.8575 152.0941 -28.8033 33.9275 -146.9699 -3.7324 -178.954 175.4465 0.2249 179.1523 -1.2494 -0.046 179.5523 6.8588 -115.9055 132.141 -172.2164 65.0193 -46.9342 -175.6294 4.0644 -0.2458 179.448 -57.4206 61.6203 -178.3236 63.3147 -177.6444 -57.5882 179.4372 -61.5219 58.5342 -0.1089 179.9876 -179.6994 0.397 0.082 179.9994 -179.6046 0.3128 0.0908 -179.8261 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 206.1332999999999 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053821 0.000000 2.325130 3.266692 0.000000 2.293106 4.811369 2.320055 0.000000 2.857143 2.414496 3.664930 4.334890 0.000000 2.396931 2.860442 3.309329 4.382075 1.505981 0.000000 3.514424 1.230358 3.341336 4.309046 1.518999 2.528753 0.000000 1.362485 3.665328 2.671023 3.532590 2.510843 1.388482 3.358099 0.000000 4.220190 2.410701 4.023748 4.351886 2.569018 3.849138 1.520143 4.479580 0.000000 3.665940 3.312005 4.303039 5.688994 2.492368 1.388684 3.338673 2.416123 4.793347 0.000000 2.378970 4.642409 3.298220 4.354892 3.789651 2.404924 4.584631 1.395001 5.801390 2.789770 0.000000 4.152235 4.368926 4.718006 6.232876 3.777415 2.405043 4.570443 2.789832 6.046935 1.394942 2.415872 0.000000 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0.000000 3.711666 3.108074 3.725186 3.507254 2.786569 3.968165 2.133416 4.290472 1.095106 5.130196 5.640707 6.302973 2.144870 6.517464 3.404723 4.013416 2.433694 3.421432 1.780149 0.000000 4.553878 3.332437 5.074338 6.472122 2.703810 2.160443 3.403170 3.404936 4.809681 1.086397 3.876116 2.147570 5.790455 3.396122 5.244100 7.568357 3.670877 2.440513 4.927902 5.339115 0.000000 2.622762 5.470326 3.486372 4.245377 4.667676 3.393587 5.396778 2.159048 6.488522 3.876427 1.086677 3.397839 7.433555 2.150225 3.260802 5.377882 4.735930 5.468180 7.168011 6.184743 4.962747 0.000000 5.238261 5.049251 5.688070 7.302183 4.645313 3.390414 5.370178 3.875866 6.869942 2.154140 3.400013 1.086034 7.760687 2.153857 5.969052 8.416725 5.443192 4.697671 7.192045 7.227382 2.470594 4.293499 0.000000 6.000247 2.748080 5.094468 5.939355 4.230465 5.292691 2.797796 6.050994 2.167410 5.874737 7.205994 7.058691 1.094924 7.650616 5.483792 6.064487 4.636979 4.463669 2.502791 3.064467 5.660395 7.937021 7.692448 0.000000 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85948 0.93630 0.88272 1.06003 1.24832 1.18100 0.22206 0.41048 0.37648 1.13251 0.85914 0.97771 0.85944 1.32989 0.96357 1.08776 0.41464 0.33474 0.20746 1.13248 0.85919 0.97387 0.84507 1.24281 1.10479 1.05378 0.41652 0.37014 0.22577 1.15906 0.83130 0.81875 0.68354 1.00387 1.13832 0.99711 0.16900 0.39735 0.18261 1.17416 0.81406 0.72086 0.73643 0.89939 0.92068 0.90906 0.13062 0.22513 0.18056 1.17431 0.81388 0.75665 0.35325 0.89623 0.91358 0.81285 -0.06977 -0.19976 0.12132 1.17464 0.81382 0.79519 0.33624 0.92507 0.67004 0.86280 0.02734 0.15286 -0.00009 1.17428 0.81383 0.76922 0.28767 0.82538 0.91656 0.85173 0.02424 -0.01325 0.15600 1.17422 0.81416 0.72909 0.61397 0.87111 0.92178 0.90950 0.09296 0.19736 0.15445 1.17435 0.81400 0.75474 0.53161 0.89786 0.94528 0.79394 0.06199 0.20905 0.19895 1.17434 0.81400 0.75408 0.52551 0.89774 0.94700 0.79410 0.05086 0.18661 0.20395 1.17437 0.81411 0.75541 0.51596 0.91176 0.92646 0.78884 0.13892 0.00883 0.21420 1.17420 0.81436 0.72551 0.67449 0.89437 0.93496 0.89938 0.17907 0.24364 0.14768 1.17437 0.81413 0.75560 0.51365 0.90812 0.92578 0.79349 0.12164 -0.01067 0.22109 1.17446 0.81433 0.79819 0.12022 0.82612 0.82057 0.84528 0.10762 0.12565 0.10660 1.17420 0.81441 0.73487 0.68861 0.83108 0.94503 0.93631 0.10781 0.18429 0.19395 0.51259 0.24577 0.51074 0.23783 0.51395 0.25315 0.51417 0.25881 0.52014 0.23555 0.51694 0.24003 0.52068 0.24832 0.51236 0.25664 0.51161 0.24810 0.51552 0.27655 0.52010 0.24804 0.49463 0.18178 0.51672 0.25428 0.50762 0.21746 0.51736 0.25241 2.0735 1.5584 4.1517 4.8954 -78.7354 -82.2380 -100.1346 6.6772 7.4296 -3.5926 8.3006 4.7980 -13.0986 6.6772 7.4296 -3.5926 -26.9975 23.6557 8.8675 4.1624 20.3569 -12.7720 -3.0554 6.0680 16.6622 3.1050 -2651.2684 -1661.4833 -386.8135 60.8533 73.6174 71.3600 -2.5818 0.8964 12.3139 -660.5627 -540.5648 -359.7357 1.2785 24.8730 16.3202 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 0 0 206.1332999999999 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239463 0.000000 2.378798 5.116172 0.000000 2.265878 6.581544 2.354637 0.000000 2.969515 2.435146 3.597414 4.486438 0.000000 2.477312 3.223000 3.404617 4.492212 1.527978 0.000000 4.157666 1.260940 3.934778 5.341578 1.544767 2.531904 0.000000 1.435336 4.552583 2.836616 3.604315 2.581591 1.416290 3.681113 0.000000 4.389668 2.447944 3.335823 4.974501 2.614783 3.446320 1.522130 4.207672 0.000000 3.749528 3.246111 4.511632 5.831495 2.556752 1.420252 3.069843 2.422278 4.156833 0.000000 2.426013 5.578287 3.633423 4.405005 3.883561 2.473312 4.854418 1.409252 5.359374 2.818638 0.000000 4.235731 4.561576 5.055083 6.367434 3.862596 2.467799 4.400584 2.803412 5.314615 1.410650 2.441490 0.000000 5.839049 2.857932 4.490969 6.334549 3.976670 4.686681 2.566318 5.522818 1.537334 5.071079 6.525559 6.140227 0.000000 3.724463 5.583023 4.690806 5.767241 4.386594 2.858825 5.147753 2.436313 5.833729 2.448285 1.410610 1.414733 6.798029 0.000000 1.429683 5.490401 1.253885 1.372434 3.494706 3.301360 4.279917 2.458924 3.997481 4.582555 3.345763 5.120613 5.356352 4.619388 0.000000 3.672511 7.408044 2.925081 1.465587 5.561650 5.716552 6.147382 4.918466 5.447285 7.038156 5.676723 7.597570 6.621537 7.006352 2.485360 0.000000 2.484137 3.290789 3.113145 3.587332 1.102213 2.170540 2.192010 2.673646 2.709779 3.463502 4.080918 4.637577 4.222402 4.887177 2.807730 4.618206 0.000000 3.667795 2.580460 4.653085 5.253004 1.105852 2.161263 2.148505 3.270715 3.452603 2.861389 4.482662 4.187902 4.688222 4.852514 4.399680 6.382857 1.792334 0.000000 4.474574 3.106629 3.493211 4.675182 2.878476 3.986135 2.132036 4.620063 1.112370 4.916745 5.892979 6.126533 2.193066 6.548376 3.965768 5.010869 2.596940 3.601257 0.000000 3.736798 3.199971 2.325439 4.245798 2.759371 3.170261 2.143522 3.602337 1.109422 3.986377 4.649119 4.949578 2.207825 5.235673 3.171049 4.714124 2.713424 3.793515 1.755859 0.000000 4.636453 2.605113 5.231023 6.626540 2.733498 2.167239 2.858101 3.413344 4.129111 1.095926 3.914539 2.179839 4.833801 3.443356 5.389734 7.776218 3.798796 2.797413 4.927494 4.229397 0.000000 2.615043 6.577933 3.815278 4.214557 4.745252 3.451274 5.760720 2.164254 6.104900 3.912910 1.094626 3.444228 7.298011 2.189989 3.388940 5.430081 4.746125 5.368229 6.546457 5.288513 5.008746 0.000000 5.330764 5.003659 6.054391 7.455258 4.729747 3.454602 5.083877 3.898660 6.047468 2.173519 3.435821 1.095272 6.686537 2.180733 6.194379 8.665640 5.598704 4.942541 6.932644 5.764228 2.507797 4.355962 0.000000 6.553559 2.763291 5.429839 7.095423 4.320047 5.236985 2.825626 6.231147 2.192663 5.548314 7.300491 6.718444 1.103628 7.515611 6.177891 7.401504 4.625820 4.809334 2.570170 3.125263 5.122120 8.132551 7.195762 0.000000 6.075894 2.893517 4.748885 6.813960 4.258102 4.657629 2.850919 5.523386 2.187376 4.757515 6.340629 5.675005 1.103935 6.408008 5.693964 7.191656 4.704013 4.978274 3.112059 2.570813 4.474482 7.157251 6.088514 1.776518 0.000000 6.261460 3.946782 4.566921 6.393686 4.790801 5.467544 3.514452 6.112798 2.184925 5.961916 7.086950 6.951691 1.104506 7.466235 5.539166 6.435621 4.842308 5.581421 2.524010 2.548921 5.833295 7.747998 7.536706 1.795101 1.790355 0.000000 4.598420 6.594030 5.505635 6.524758 5.481698 3.953943 6.207716 3.429567 6.845409 3.443364 2.174760 2.185071 7.736515 1.095124 5.445094 7.724817 5.962515 5.925176 7.586508 6.196694 4.352667 2.526661 2.520342 8.483604 7.269109 8.366470 0.000000 2.323441 6.997084 3.222574 1.020501 4.723835 4.703354 5.797172 3.752955 5.646989 6.045147 4.498223 6.544956 7.084313 5.890235 2.050744 2.170311 3.814946 5.322317 5.314797 5.007462 6.864586 4.232131 7.638484 7.776279 7.567829 7.233708 6.618584 0.000000 4.295597 8.420725 3.686961 2.130336 6.513937 6.510207 7.162906 5.547159 6.478894 7.790533 6.096393 8.202135 7.621551 7.451242 3.217912 1.105309 5.598096 7.327673 6.094701 5.677802 8.604796 5.658276 9.264069 8.443177 8.133437 7.395829 8.052622 2.564990 0.000000 3.930900 7.077287 2.464944 2.088006 5.505958 5.650801 5.836798 4.961657 4.928691 6.891246 5.706632 7.454090 5.937007 6.937385 2.540914 1.101391 4.663780 6.439085 4.580773 4.125055 7.582070 5.548452 8.480464 6.786014 6.469335 5.635638 7.657466 3.019153 1.792397 0.000000 4.280807 7.590956 3.671001 2.132758 5.797403 6.210895 6.343843 5.574938 5.621329 7.586557 6.486593 8.289711 6.781501 7.810916 3.208629 1.105623 4.763675 6.518232 4.981022 5.069816 8.232104 6.322792 9.363812 7.439986 7.489993 6.564522 8.596485 2.588074 1.799239 1.793567 0.000000 0.5480146 0.4408896 0.2774492 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= 186 186 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 40851 LenC2= 7325 LenP2D= 24143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.338486495730 -745.167072657645 0.171413838085 -745.607537131786 -0.440464474141 -745.657097513055 -0.049560381270 -745.711310644605 -0.054213131549 -745.741841681706 -0.030531037101 -745.743985721552 -0.002144039846 -745.744098375751 -0.000112654199 -745.744113362992 -0.000014987240 -745.744126516491 -0.000013153499 -745.744124466542 0.000002049949 -745.744127498642 -0.000003032100 -745.744127500867 -0.000000002225 -745.744127552075 -0.000000051208 -745.744127557607 -0.000000005532 -745.744127557704 -0.000000000097 -745.744127557742 -0.000000000038 -745.744127557723 0.000000000018 -745.744127558 18 7.431376651162e+02 -3.978622628283e+03 1.371327741682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.15788184e-01 6.13133627e-01 1.63342363e+00 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 8 8 8 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 1 1 1 0.030775040 0.021757646 0.025710782 -0.009267376 -0.008921018 -0.033159139 -0.001760079 -0.010269011 -0.033598121 -0.020974857 -0.006717328 0.008470324 -0.002815233 0.007866789 0.006366121 0.020078145 -0.022027154 0.014679348 0.011920722 0.004110224 0.021004325 -0.039457747 -0.008673617 -0.014325581 0.000068821 -0.000776598 -0.007133026 -0.012325182 -0.003089102 -0.004224193 -0.003082150 0.011671954 -0.000973307 -0.010109657 -0.008221758 -0.004442964 0.005266546 -0.002058285 -0.003614129 -0.007475990 0.005594892 -0.002846253 0.022652224 0.017391149 0.013799079 0.003050025 0.000296153 0.003271302 0.004427662 0.002068991 0.004544973 -0.002592902 -0.006660255 0.001876008 -0.000335758 -0.002680733 0.010427878 0.000414166 0.005859935 0.008189231 0.002580763 -0.005561464 0.001201751 0.002495148 0.006065714 0.000293435 -0.005267332 -0.003216360 -0.002418589 -0.001218484 -0.003969973 -0.003697098 -0.000903013 0.002711130 -0.004674794 0.007081841 -0.000885453 0.002355714 -0.004696875 0.003632878 -0.002378127 -0.002949159 0.000516956 0.004514481 0.004989644 0.008158871 -0.002885999 -0.002536207 -0.001782616 -0.003765115 0.011967257 -0.002192555 -0.002568318 0.039457747 0.011088386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.765161853920 -745.765173516044 -0.000011662125 -745.765173375121 0.000000140923 -745.765173595117 -0.000000219996 -745.765173613359 -0.000000018242 -745.765173619089 -0.000000005729 -745.765173619436 -0.000000000348 -745.765173619459 -0.000000000023 -745.765173619476 -0.000000000017 -745.765173619 9 7.421426410290e+02 -3.909990285353e+03 1.337507858494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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15.954711 15.954407 15.955756 15.957588 2.427092 2.633572 2.753045 2.061796 1.557817 1.536754 1.622906 1.529597 1.635047 1.586796 1.639420 1.570533 1.476023 1.552985 1.547605 1.564218 1.243539 1.512888 1.489374 1.184915 1.554885 1.221110 1.580249 1.495144 1.447466 1.306482 1.283233 1.357970 1.792503 1.598894 1.441566 1.267496 1.452699 1.503527 1.396796 1.389169 1.421971 2.323313 2.269581 1.902996 1.309924 1.538399 2.219015 1.928156 1.450283 1.660851 2.384399 1.934298 1.632599 1.704858 1.308200 1.172400 1.459702 1.329502 1.256626 1.157898 1.137771 1.328294 1.261302 1.305181 1.210709 1.076634 1.508754 1.530285 1.085566 1.554854 1.150255 1.324735 1.486842 1.420892 1.279321 1.183922 1.618371 1.371658 1.378164 1.320308 1.499781 1.425022 1.699211 1.547855 1.494411 1.353183 1.583984 1.897507 2.228132 1.947234 1.918284 1.565856 2.112653 1.567202 1.835861 2.022595 1.813954 1.835734 1.679964 1.663431 2.402641 2.075525 1.855236 2.110694 2.176864 2.423701 2.232498 2.269644 1.932132 2.689992 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85940 0.94052 0.90590 1.03656 1.20564 1.19822 0.23473 0.40841 0.42574 1.13254 0.85915 0.97629 0.86754 1.18031 1.08237 1.10361 0.39250 0.23590 0.39078 1.13251 0.85919 0.97231 0.85599 1.21191 1.12934 1.04557 0.41336 0.36455 0.28122 1.15908 0.83131 0.82073 0.68753 1.00716 1.06217 1.05951 0.17254 0.28305 0.28636 1.17421 0.81410 0.72063 0.73464 0.89330 0.91379 0.89532 0.15770 0.16592 0.17164 1.17439 0.81393 0.75477 0.40655 0.86432 0.90106 0.81690 -0.02450 -0.17027 0.11900 1.17474 0.81382 0.79749 0.36683 0.82894 0.84752 0.74115 0.08203 0.00026 0.10113 1.17444 0.81386 0.76793 0.36488 0.82366 0.86274 0.84275 0.04678 -0.01968 0.12676 1.17424 0.81417 0.72527 0.64429 0.87237 0.92345 0.89223 0.13194 0.16775 0.14700 1.17438 0.81402 0.75265 0.56411 0.86434 0.94868 0.80194 0.05796 0.20584 0.16927 1.17437 0.81405 0.75398 0.53701 0.86966 0.94314 0.80826 0.07305 0.17421 0.18963 1.17441 0.81414 0.75480 0.53252 0.88355 0.91827 0.80470 0.14101 0.02421 0.19163 1.17423 0.81440 0.72441 0.68661 0.91477 0.89344 0.90067 0.21787 0.15886 0.19473 1.17441 0.81416 0.75542 0.52952 0.88259 0.91264 0.80955 0.14816 -0.01803 0.21424 1.17454 0.81435 0.80027 0.13968 0.79840 0.83218 0.82974 0.12636 0.10298 0.10996 1.17424 0.81445 0.73210 0.69853 0.79264 0.94506 0.95367 0.09349 0.19459 0.20401 0.51158 0.26118 0.50565 0.24046 0.50571 0.27391 0.50012 0.20214 0.51142 0.21610 0.51204 0.24255 0.51540 0.25399 0.50900 0.26406 0.50919 0.26402 0.51068 0.27897 0.51535 0.25297 0.48962 0.17515 0.51098 0.25571 0.50473 0.22357 0.51108 0.25708 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 30 31 O O O 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 H H H -0.347426 -0.220987 -0.265955 -0.369433 -0.641242 0.343854 0.246094 0.195883 -0.492715 -0.353171 -0.337364 -0.239241 -0.679970 -0.222671 0.271542 -0.602770 0.227246 0.253887 0.220373 0.297745 0.272477 0.245407 0.230610 0.226943 0.226788 0.210351 0.231680 0.335223 0.233304 0.271699 0.231837 0.00000 4.60111660e-01 1.92066674e+00 5.99369217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1695 4.8818 1.5234 5.2460 -81.5866 -93.1646 -94.1593 7.5854 8.5153 5.7999 8.0502 -3.5278 -4.5224 7.5854 8.5153 5.7999 -40.7838 142.5413 -22.8616 4.2664 23.9411 -20.5792 -13.1273 11.1823 -6.8259 12.5648 -2219.9706 -2666.4243 -448.7773 -7.8854 8.4750 62.4582 27.8444 -75.4649 -60.0477 -702.6831 -457.0092 -486.1492 -10.1654 13.4404 -19.2322 0 -745.7651736 3.803E-9 2.067E-5 5.985135,-2.6228269,-3.3623081,5.6395787,6.3309013,4.3120535 C01 [X(C12H15N1O3)] 0.4601117 1.9206667 0.5993692 @ -0.000026028 -0.000003663 -0.000048750 -0.000007077 -0.000038287 -0.000012904 -0.000000884 0.000001377 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-0.000009696 0.000008707 -0.000011762 0.000008053 0.000006079 206.1332999999999 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000119278 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15173.inp" -scrdir="/scratch/" chk=000119278-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119278 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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| 0.000175 0.000055 0.069335 0.030931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.431088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.5745871612 190 444 190 59 59 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 31 31 31 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 0 0 206.1332999999999 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239464 0.000000 2.378798 5.116172 0.000000 2.265878 6.581545 2.354637 0.000000 2.969514 2.435147 3.597413 4.486438 0.000000 2.477312 3.223001 3.404617 4.492212 1.527978 0.000000 4.157666 1.260940 3.934778 5.341578 1.544767 2.531905 0.000000 1.435336 4.552584 2.836616 3.604315 2.581591 1.416290 3.681114 0.000000 4.389669 2.447944 3.335823 4.974501 2.614783 3.446320 1.522130 4.207673 0.000000 3.749528 3.246110 4.511632 5.831495 2.556752 1.420253 3.069843 2.422278 4.156833 0.000000 2.426014 5.578287 3.633424 4.405006 3.883560 2.473311 4.854418 1.409251 5.359374 2.818638 0.000000 4.235731 4.561576 5.055083 6.367434 3.862596 2.467799 4.400585 2.803412 5.314615 1.410650 2.441489 0.000000 5.839049 2.857933 4.490968 6.334549 3.976671 4.686682 2.566319 5.522819 1.537334 5.071078 6.525560 6.140228 0.000000 3.724463 5.583023 4.690806 5.767241 4.386594 2.858825 5.147754 2.436313 5.833729 2.448286 1.410610 1.414733 6.798029 0.000000 1.429684 5.490401 1.253884 1.372434 3.494706 3.301360 4.279917 2.458925 3.997480 4.582555 3.345763 5.120613 5.356351 4.619388 0.000000 3.672511 7.408044 2.925080 1.465586 5.561650 5.716551 6.147382 4.918466 5.447285 7.038155 5.676723 7.597570 6.621537 7.006352 2.485360 0.000000 2.484137 3.290789 3.113145 3.587332 1.102213 2.170540 2.192010 2.673646 2.709778 3.463502 4.080919 4.637577 4.222402 4.887178 2.807731 4.618206 0.000000 3.667795 2.580460 4.653085 5.253004 1.105852 2.161263 2.148505 3.270715 3.452603 2.861389 4.482661 4.187902 4.688223 4.852514 4.399680 6.382857 1.792334 0.000000 4.474574 3.106630 3.493210 4.675182 2.878476 3.986136 2.132036 4.620064 1.112370 4.916745 5.892980 6.126534 2.193067 6.548376 3.965767 5.010868 2.596939 3.601258 0.000000 3.736798 3.199971 2.325439 4.245798 2.759371 3.170261 2.143522 3.602337 1.109422 3.986376 4.649119 4.949578 2.207826 5.235673 3.171049 4.714124 2.713423 3.793515 1.755859 0.000000 4.636454 2.605112 5.231023 6.626540 2.733498 2.167239 2.858100 3.413344 4.129111 1.095926 3.914539 2.179840 4.833800 3.443357 5.389734 7.776218 3.798796 2.797413 4.927494 4.229397 0.000000 2.615043 6.577933 3.815279 4.214557 4.745251 3.451274 5.760720 2.164254 6.104900 3.912909 1.094626 3.444228 7.298011 2.189988 3.388940 5.430081 4.746125 5.368229 6.546457 5.288513 5.008746 0.000000 5.330764 5.003658 6.054391 7.455258 4.729747 3.454603 5.083877 3.898660 6.047468 2.173519 3.435821 1.095272 6.686537 2.180733 6.194379 8.665639 5.598704 4.942540 6.932644 5.764228 2.507796 4.355962 0.000000 6.553560 2.763292 5.429839 7.095423 4.320048 5.236986 2.825627 6.231148 2.192663 5.548314 7.300492 6.718444 1.103629 7.515611 6.177891 7.401504 4.625820 4.809334 2.570170 3.125263 5.122120 8.132552 7.195761 0.000000 6.075894 2.893518 4.748885 6.813959 4.258102 4.657629 2.850918 5.523386 2.187376 4.757514 6.340629 5.675005 1.103935 6.408007 5.693963 7.191656 4.704012 4.978274 3.112059 2.570813 4.474481 7.157250 6.088513 1.776518 0.000000 6.261460 3.946782 4.566920 6.393686 4.790801 5.467543 3.514452 6.112798 2.184925 5.961915 7.086949 6.951691 1.104505 7.466234 5.539165 6.435620 4.842307 5.581421 2.524010 2.548921 5.833295 7.747997 7.536705 1.795101 1.790355 0.000000 4.598421 6.594030 5.505636 6.524758 5.481698 3.953943 6.207717 3.429567 6.845409 3.443364 2.174760 2.185071 7.736516 1.095124 5.445094 7.724817 5.962515 5.925176 7.586509 6.196694 4.352667 2.526660 2.520343 8.483605 7.269109 8.366470 0.000000 2.323441 6.997084 3.222574 1.020500 4.723835 4.703353 5.797172 3.752955 5.646989 6.045147 4.498224 6.544956 7.084313 5.890235 2.050744 2.170311 3.814946 5.322317 5.314797 5.007461 6.864586 4.232131 7.638484 7.776279 7.567828 7.233708 6.618584 0.000000 4.295597 8.420725 3.686961 2.130336 6.513936 6.510207 7.162906 5.547159 6.478894 7.790533 6.096394 8.202135 7.621551 7.451243 3.217913 1.105309 5.598097 7.327673 6.094700 5.677801 8.604796 5.658277 9.264069 8.443177 8.133437 7.395829 8.052623 2.564990 0.000000 3.930900 7.077287 2.464943 2.088005 5.505958 5.650800 5.836798 4.961656 4.928691 6.891245 5.706632 7.454090 5.937007 6.937384 2.540913 1.101390 4.663780 6.439084 4.580773 4.125054 7.582070 5.548452 8.480464 6.786014 6.469335 5.635638 7.657466 3.019152 1.792397 0.000000 4.280807 7.590956 3.671001 2.132758 5.797403 6.210895 6.343843 5.574938 5.621329 7.586557 6.486594 8.289711 6.781501 7.810916 3.208629 1.105624 4.763674 6.518232 4.981022 5.069816 8.232103 6.322793 9.363812 7.439986 7.489993 6.564522 8.596485 2.588074 1.799239 1.793567 0.000000 C12H15NO3 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 0 0 206.1332999999999 AuxInfo=1/0/N:13,16,9,12,14,10,11,5,6,7,8,15,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s7;s6;s8;s10;s9;s11s12;s1s3s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5480145 0.4408896 0.2774492 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= 40851 LenC2= 7325 LenP2D= 24143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.394641643408 -745.234483266486 0.160158376922 -745.633943281930 -0.399460015444 -745.672442476503 -0.038499194572 -745.732825152607 -0.060382676105 -745.762360276614 -0.029535124006 -745.764881323310 -0.002521046696 -745.765016341948 -0.000135018638 -745.765035516015 -0.000019174067 -745.765126254037 -0.000090738022 -745.765124226472 0.000002027566 -745.765127029473 -0.000002803001 -745.765127008310 0.000000021163 -745.765127054607 -0.000000046297 -745.765127059527 -0.000000004920 -745.765127059557 -0.000000000030 -745.765127059594 -0.000000000037 -745.765127059562 0.000000000033 -745.765127060 18 7.421428838107e+02 -3.909990536057e+03 1.337507938026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243313. IVT= 129888 IEndB= 129888 NGot= 2818572288 MDV= 2653812816 LenX= 2653812816 LenY= 2653776275 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 2.80D+02 7.08D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.06D+02 2.34D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 2.04D-01 4.65D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 6.78D-05 6.90D-04. 60 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 8.77D-09 8.09D-06. 8 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 7.36D-13 7.21D-08. 3 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 2.88D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.217 8.272 156.533 4.989 12.923 101.044 317.606 1.920 251.148 14.969 33.357 185.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.600S 2017-08-25T17:12:34.000+02:00 -18.81128 -18.75731 -18.75047 -14.04579 -10.05732 -9.98438 -9.97024 -9.94372 -9.92871 -9.91367 -9.91262 -9.90963 -9.90909 -9.90707 -9.89374 -9.87432 -1.01745 -0.94597 -0.94226 -0.86682 -0.78534 -0.72048 -0.69311 -0.69139 -0.65914 -0.64080 -0.57744 -0.57057 -0.54997 -0.54156 -0.50560 -0.46519 -0.44767 -0.44249 -0.43773 -0.42085 -0.41222 -0.40745 -0.39873 -0.38910 -0.38294 -0.37590 -0.37422 -0.36784 -0.35634 -0.34403 -0.32749 -0.32417 -0.31672 -0.30720 -0.30549 -0.30430 -0.28706 -0.26353 -0.24439 -0.23358 -0.22889 -0.22327 -0.19269 -0.06219 -0.04424 -0.03675 -0.01707 0.03944 0.06371 0.08335 0.08941 0.09884 0.10235 0.10915 0.12997 0.13251 0.13502 0.13897 0.14335 0.14954 0.15048 0.15907 0.16406 0.17260 0.18515 0.18701 0.19112 0.20092 0.20539 0.21331 0.21909 0.22314 0.22858 0.23464 0.24748 0.25723 0.26768 0.27585 0.28130 0.28518 0.28913 0.29254 0.30973 0.32315 0.32521 0.33997 0.34595 0.35400 0.36183 0.37109 0.37668 0.37933 0.38650 0.40231 0.40576 0.41613 0.42146 0.43693 0.44257 0.45012 0.45808 0.47319 0.47499 0.48324 0.49927 0.51744 0.53466 0.54913 0.55584 0.56728 0.58713 0.59310 0.61488 0.62099 0.64176 0.65482 0.66302 0.68581 0.70957 0.75123 0.77187 0.78834 0.80659 0.82188 0.84427 0.86883 0.87499 0.89205 0.90353 0.91094 0.92270 0.93860 0.94021 0.96438 0.98982 1.01212 1.02189 1.03809 1.05429 1.06748 1.08130 1.09055 1.09994 1.11520 1.13594 1.16841 1.18840 1.21979 1.24158 1.28836 1.31269 1.34631 1.36407 1.39693 1.46732 1.67739 1.69208 1.74324 22.29218 22.35665 22.46972 22.52511 22.53841 22.57819 22.58765 22.64498 22.66135 22.66865 22.69241 22.77728 31.44904 41.53323 41.54235 41.54571 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 30 31 O O O 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 H H H -0.347519 -0.220980 -0.265958 -0.369327 -0.641080 0.343921 0.246073 0.196256 -0.492789 -0.353239 -0.337472 -0.239280 -0.680011 -0.222664 0.271395 -0.602781 0.227204 0.253822 0.220377 0.297722 0.272477 0.245398 0.230621 0.226950 0.226796 0.210369 0.231656 0.335218 0.233292 0.271711 0.231843 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 O O O N C C C C C C C C C C C C -0.347519 -0.220980 -0.265958 -0.034109 -0.160053 0.343921 0.246073 0.196256 0.025309 -0.080762 -0.092074 -0.008659 -0.015897 0.008992 0.271395 0.134065 0.00000 -1.98516339e+00 3.43452902e-01 -4.48344607e-01 1.73217079e+02 8.27166618e+00 1.56533460e+02 4.98926651e+00 1.29227461e+01 1.01044234e+02 -8.9036 -6.5868 -0.0008 -0.0008 0.0003 6.0569 22.2454 32.9754 40.8783 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 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|A|A|A|A|A|A 21.5674 32.8660 40.8781 70.2800 78.7103 91.2538 111.3449 113.5666 155.2236 166.1437 192.0641 211.7777 244.7435 262.7031 294.2786 351.0389 383.7460 422.8543 451.4265 486.0903 505.3076 577.1184 594.1201 604.5305 616.0994 650.8157 688.1474 724.3732 743.9725 765.7947 778.6757 810.9629 831.1457 873.9829 888.9297 920.6345 956.4211 990.3144 1004.1601 1030.8496 1048.7671 1067.9344 1073.6826 1084.6807 1117.3323 1127.5098 1145.9268 1157.2569 1169.6642 1192.4923 1204.8473 1219.8519 1235.3350 1269.1337 1290.3875 1351.3226 1381.9828 1392.3497 1432.1379 1433.6902 1435.7058 1459.3056 1460.3308 1469.5408 1478.5631 1479.7367 1483.4930 1515.7687 1587.3717 1610.0261 1627.1595 1694.4805 2953.7784 2982.7318 2995.2865 3005.3517 3011.3472 3061.7260 3086.8887 3092.2075 3095.9783 3115.2099 3131.6717 3142.6131 3155.9002 3170.7630 3572.8790 4.6266 4.4203 4.5424 3.4543 4.0429 2.4927 1.8273 1.5722 3.3501 2.6148 1.4475 4.7328 3.3937 4.8719 4.7830 4.9449 2.8806 3.5717 3.1976 3.6730 4.2105 3.9705 1.1111 4.1750 3.8385 5.1142 11.4932 2.7467 2.7490 2.1281 1.9744 2.7099 2.2451 1.6535 3.2273 2.1984 1.3862 1.3295 1.8861 2.1344 1.9220 2.1155 3.1275 3.0170 1.9580 1.2836 1.6958 1.9461 1.1663 1.7932 1.6014 2.6140 1.3233 1.4292 1.3732 1.8125 7.6308 1.2123 1.1797 1.4557 1.4741 1.1708 1.3157 1.0401 1.0706 2.1616 1.0436 1.3975 6.7488 6.7694 7.6126 9.3484 1.0640 1.0354 1.0358 1.0926 1.0622 1.1027 1.1001 1.1002 1.0998 1.0985 1.0858 1.0902 1.0948 1.1006 1.0772 0.0013 0.0028 0.0045 0.0101 0.0148 0.0122 0.0133 0.0119 0.0476 0.0425 0.0315 0.1251 0.1198 0.1981 0.2440 0.3590 0.2499 0.3763 0.3839 0.5113 0.6334 0.7792 0.2311 0.8990 0.8584 1.2763 3.2067 0.8491 0.8965 0.7353 0.7053 1.0501 0.9138 0.7442 1.5025 1.0978 0.7471 0.7682 1.1205 1.3363 1.2456 1.4215 2.1242 2.0913 1.4402 0.9614 1.3120 1.5356 0.9401 1.5024 1.3696 2.2918 1.1898 1.3563 1.3472 1.9500 8.5867 1.3847 1.4256 1.7629 1.7902 1.4690 1.6531 1.3234 1.3790 2.7887 1.3532 1.8918 10.0192 10.3387 11.8752 15.8147 5.4694 5.4273 5.4754 5.8144 5.6754 6.0904 6.1764 6.1983 6.2111 6.2808 6.2743 6.3437 6.4245 6.5197 8.1018 2.6955 0.4793 1.6887 0.7787 5.8360 9.0775 2.4281 1.2761 2.6534 1.1275 0.5936 1.2382 7.6142 0.6071 4.7477 17.9657 6.8586 1.9980 6.0793 0.5090 1.6482 2.4182 126.3512 3.1589 8.5537 2.7964 23.5497 13.4009 0.6616 8.6877 49.9327 14.3280 9.2359 9.0920 48.3917 9.2123 2.4129 0.4071 11.9236 4.9672 13.6126 12.3919 74.2790 155.2816 117.6293 1.5554 92.5665 129.2931 20.0374 58.1626 76.7734 3.9533 15.7163 11.8431 14.2281 42.5754 1.2700 19.6155 36.4852 4.4852 69.9145 46.7981 139.5069 11.7880 18.4973 33.1492 14.4160 121.7851 0.7051 19.5398 100.9587 314.1780 13.7265 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