Gaussian 09 GINC-KIMIK2032 CBGUSER 000053019 EM64L-G09RevD.01 18-May-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 327.05636999999984 0 1 AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25301.inp" -scrdir="/scratch/" chk=000053019.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053019 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 28 127 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 0 0 0 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 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 1 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 12 7 4 6 18 7 21 7 8 9 10 11 12 19 13 20 15 22 16 23 14 14 24 25 17 26 17 27 28 2.078 1.2443 1.3662 1.4002 1.0119 1.395 1.0141 1.4545 1.3949 1.3949 1.4 1.4001 1.3949 1.0869 1.3947 1.087 1.3948 1.0874 1.3949 1.0867 1.3949 1.3949 1.0861 1.0871 1.3948 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 7 7 7 8 3 3 10 2 2 4 5 5 12 5 5 13 6 6 15 6 6 16 1 1 8 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 18 18 7 21 21 8 9 9 10 11 11 4 5 5 12 19 19 13 20 20 15 22 22 16 23 23 8 14 14 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 119.3473 117.8762 120.6756 119.1876 115.3231 125.299 120.082 119.9164 120.0015 120.3775 120.3493 119.2732 122.6817 120.6005 116.7138 119.9937 121.04 118.9465 120.0058 121.1291 118.8644 120.368 120.4214 119.2106 120.3527 121.993 117.6529 119.996 120.0079 119.9961 119.9965 120.0008 120.0026 120.0064 121.1956 118.7979 119.9987 120.0074 119.9939 120.0066 120.0337 119.9596 120.0008 120.0001 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 4 4 18 18 3 3 21 21 8 8 9 9 7 7 9 9 7 7 8 8 3 3 11 11 3 3 10 10 5 5 19 19 5 5 20 20 6 6 22 22 6 6 23 23 1 1 8 8 9 9 24 24 10 10 26 26 11 11 27 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 21 7 21 10 11 10 11 2 5 2 5 2 4 2 4 12 19 12 19 13 20 13 20 15 22 15 22 16 23 16 23 1 14 1 14 14 24 14 24 17 26 17 26 17 27 17 27 13 25 13 25 12 25 12 25 16 28 16 28 15 28 15 28 -105.8963 78.851 57.7467 -117.506 165.4411 -14.5411 2.2658 -177.7164 -0.0004 179.276 174.7404 -5.9832 152.2855 -27.0069 -27.7855 152.9221 179.9171 -1.7198 -0.0118 178.3514 -179.9178 -0.2203 0.0112 179.7087 -179.9702 0.0042 0.0122 179.9866 179.9812 -0.4731 -0.0012 179.5446 -179.9656 0.0061 1.6371 -178.3912 -0.0049 179.9181 -179.7093 0.2137 -0.0165 179.9945 -179.9912 0.0198 -0.0055 179.9025 -179.5706 0.3374 179.9718 0.0003 0.0002 -179.9714 -0.0007 179.9715 -179.9237 0.0485 0.0097 -179.967 179.9987 0.022 0.0013 179.978 -179.9068 0.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6849 LenP2D= 22744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 8.00D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00511 0.00737 0.01409 0.01670 0.01924 0.01998 0.02049 0.02083 0.02119 0.02123 0.02144 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02163 0.02171 0.02197 0.02410 0.04726 0.13145 0.14106 0.15249 0.15618 0.15970 0.15992 0.15999 0.16000 0.16002 0.16008 0.16046 0.16071 0.20917 0.21975 0.22016 0.22121 0.22567 0.23144 0.23515 0.23823 0.24823 0.25000 0.25238 0.26736 0.28813 0.35122 0.35137 0.35167 0.35232 0.35246 0.35258 0.35265 0.35274 0.35738 0.37999 0.41126 0.42052 0.42367 0.42648 0.43928 0.45362 0.45449 0.45879 0.46021 0.46279 0.46384 0.46496 0.46510 0.46731 0.47604 0.49271 0.51327 0.86229 RFO step: Lambda=-6.17163043D-09. 1 2 3 0.00231573 0.00000221 0.00000000 0.00000144 0.00000100 0.00000100 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 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 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 4.07387 2.40003 2.65845 2.69316 1.94135 2.63980 1.93229 2.84199 2.68435 2.67721 2.68660 2.68043 2.66376 2.06799 2.66342 2.06816 2.66228 2.07277 2.66910 2.06844 2.66924 2.67554 2.06913 2.06672 2.67619 2.07093 2.67029 2.07128 2.06885 2.07921 1.94302 2.03194 2.09155 2.01934 2.11003 2.13381 2.05721 2.09162 2.06122 2.13346 2.08724 2.11160 2.14808 2.02296 2.08267 2.10753 2.09207 2.09463 2.06706 2.12146 2.09402 2.09130 2.09786 2.09064 2.09373 2.09854 2.07885 2.08705 2.11720 2.10545 2.09745 2.08028 2.07457 2.10692 2.10164 2.10662 2.08166 2.09490 2.10972 2.07972 2.09371 2.07811 2.10187 2.10320 -1.96890 1.54094 0.47205 -2.30130 2.98593 -0.21008 0.57937 -2.61664 0.02362 -3.08334 2.77757 -0.32938 2.74934 -0.42769 -0.35652 2.74964 -3.12572 -0.03007 -0.02054 3.07510 3.12790 -0.00425 0.02114 -3.11100 3.09500 -0.04416 0.00634 -3.13282 -3.08713 0.07955 -0.00074 -3.11724 3.13342 0.00528 0.03736 -3.09078 -0.00634 3.13715 3.12550 -0.01419 -0.00958 3.13466 3.12957 -0.00937 -0.00171 -3.13576 3.11472 -0.01933 -3.11870 0.01282 0.00938 3.14090 -0.00885 -3.14040 3.13086 -0.00069 0.00708 -3.13774 -3.13718 0.00118 -0.00142 -3.13978 3.13258 -0.00578 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00002 -0.00004 0.00002 0.00016 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00020 0.00009 -0.00037 0.00030 -0.00001 0.00013 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00009 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00354 0.00240 0.00278 0.00163 -0.00041 -0.00037 0.00022 0.00025 -0.00055 -0.00050 0.00063 0.00068 -0.00023 -0.00028 -0.00015 -0.00020 0.00010 0.00009 0.00002 0.00001 -0.00005 -0.00004 0.00002 0.00004 0.00004 -0.00003 0.00001 -0.00006 -0.00005 -0.00006 -0.00001 -0.00003 -0.00012 -0.00006 -0.00011 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00001 0.00007 0.00006 0.00001 0.00000 0.00002 0.00001 0.00011 0.00011 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00006 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00004 0.00006 0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00027 -0.00015 0.00031 -0.00010 0.00025 0.00020 0.00017 0.00012 -0.00018 -0.00011 0.00025 0.00032 -0.00007 -0.00014 -0.00007 -0.00014 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00019 -0.00003 -0.00002 -0.00003 0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00012 -0.00041 0.00035 0.00003 0.00016 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00011 -0.00008 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00381 0.00225 0.00308 0.00152 -0.00016 -0.00017 0.00039 0.00038 -0.00074 -0.00061 0.00088 0.00100 -0.00030 -0.00042 -0.00022 -0.00034 0.00012 0.00006 0.00004 -0.00002 -0.00006 -0.00002 0.00002 0.00005 0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00005 -0.00004 -0.00006 -0.00018 -0.00007 -0.00012 -0.00001 -0.00005 -0.00001 -0.00008 -0.00004 -0.00002 -0.00002 0.00004 0.00005 0.00000 0.00000 0.00002 0.00002 0.00015 0.00016 0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 4.07387 2.39998 2.65845 2.69335 1.94133 2.63978 1.93226 2.84205 2.68436 2.67720 2.68657 2.68039 2.66374 2.06799 2.66342 2.06816 2.66230 2.07277 2.66910 2.06843 2.66926 2.67552 2.06913 2.06672 2.67618 2.07094 2.67029 2.07128 2.06885 2.07907 1.94315 2.03152 2.09190 2.01937 2.11019 2.13383 2.05720 2.09160 2.06119 2.13345 2.08727 2.11171 2.14800 2.02293 2.08268 2.10753 2.09205 2.09464 2.06704 2.12147 2.09399 2.09132 2.09787 2.09063 2.09366 2.09862 2.07885 2.08705 2.11720 2.10546 2.09744 2.08028 2.07456 2.10690 2.10167 2.10662 2.08166 2.09491 2.10972 2.07972 2.09372 2.07811 2.10187 2.10320 -1.96509 1.54319 0.47513 -2.29978 2.98577 -0.21025 0.57975 -2.61627 0.02289 -3.08395 2.77846 -0.32838 2.74904 -0.42811 -0.35674 2.74929 -3.12560 -0.03002 -0.02050 3.07508 3.12784 -0.00427 0.02116 -3.11095 3.09503 -0.04419 0.00639 -3.13284 -3.08715 0.07951 -0.00078 -3.11730 3.13324 0.00521 0.03725 -3.09079 -0.00639 3.13714 3.12542 -0.01423 -0.00960 3.13465 3.12961 -0.00932 -0.00171 -3.13576 3.11475 -0.01931 -3.11855 0.01297 0.00942 3.14094 -0.00883 -3.14038 3.13084 -0.00072 0.00707 -3.13772 -3.13720 0.00120 -0.00139 -3.13979 3.13261 -0.00579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.007832 0.002316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.956506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 12 7 4 6 18 7 21 7 8 9 10 11 12 19 13 20 15 22 16 23 14 14 24 25 17 26 17 27 28 2.1558 1.27 1.4068 1.4252 1.0273 1.3969 1.0225 1.5039 1.4205 1.4167 1.4217 1.4184 1.4096 1.0943 1.4094 1.0944 1.4088 1.0969 1.4124 1.0946 1.4125 1.4158 1.0949 1.0937 1.4162 1.0959 1.4131 1.0961 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 7 7 7 8 3 3 10 2 2 4 5 5 12 5 5 13 6 6 15 6 6 16 1 1 8 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 18 18 7 21 21 8 9 9 10 11 11 4 5 5 12 19 19 13 20 20 15 22 22 16 23 23 8 14 14 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 119.1302 111.327 116.4214 119.8371 115.6998 120.8956 122.2583 117.8694 119.8408 118.0989 122.2384 119.5898 120.9856 123.0758 115.907 119.3282 120.7528 119.8668 120.0133 118.4336 121.5508 119.9783 119.8228 120.1988 119.7847 119.9619 120.2377 119.1094 119.5793 121.3068 120.6336 120.1751 119.1912 118.8643 120.7179 120.4152 120.7003 119.2706 120.0289 120.8782 119.1594 119.961 119.0667 120.4284 120.5046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 18 18 4 4 18 18 3 3 21 21 8 8 9 9 7 7 9 9 7 7 8 8 3 3 11 11 3 3 10 10 5 5 19 19 5 5 20 20 6 6 22 22 6 6 23 23 1 1 8 8 9 9 24 24 10 10 26 26 11 11 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 7 21 7 21 10 11 10 11 2 5 2 5 2 4 2 4 12 19 12 19 13 20 13 20 15 22 15 22 16 23 16 23 1 14 1 14 14 24 14 24 17 26 17 26 17 27 17 27 13 25 13 25 12 25 12 25 16 28 16 28 15 28 15 -112.8097 88.2891 27.0464 -131.8547 171.0813 -12.0366 33.1953 -149.9227 1.3535 -176.6621 159.1433 -18.8723 157.5254 -24.5048 -20.4272 157.5425 -179.0904 -1.7231 -1.1769 176.1903 179.2153 -0.2433 1.2112 -178.2473 177.3305 -2.5302 0.3632 -179.4975 -176.8796 4.5581 -0.0426 -178.6049 179.5318 0.3024 2.1408 -177.0886 -0.3634 179.7455 179.0779 -0.8132 -0.5489 179.603 179.3113 -0.5368 -0.0977 -179.6659 178.4605 -1.1077 -178.6885 0.7343 0.5373 179.9601 -0.507 -179.9316 179.3851 -0.0395 0.4059 -179.7791 -179.7471 0.0678 -0.0811 -179.8959 179.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.05636999999984 AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568701 0.000000 6.857000 2.737074 0.000000 5.578493 2.317113 1.366249 0.000000 4.341690 2.346559 3.685372 2.426094 0.000000 7.310901 3.606062 1.400183 2.387944 4.591225 0.000000 5.485203 1.244292 2.381545 1.395042 1.454483 3.354905 0.000000 3.026844 3.558198 4.186126 2.839440 1.394936 4.883839 2.468867 0.000000 4.867683 2.840060 4.811411 3.662092 1.394898 5.801520 2.466777 2.416086 0.000000 8.701550 4.431575 2.429667 3.657549 5.825145 1.400044 4.484153 6.240588 6.935953 0.000000 6.601438 4.223835 2.429374 2.793814 4.658785 1.400101 3.734654 4.588503 5.977321 2.416068 0.000000 2.077955 4.730148 5.570702 4.214682 2.415983 6.261238 3.747548 1.394890 2.789728 7.624512 5.867675 0.000000 4.341857 4.216422 6.054504 4.807382 2.415906 7.000490 3.746049 2.789855 1.394668 8.203235 7.007280 2.416110 0.000000 3.027041 4.993218 6.371700 5.028630 2.789602 7.195812 4.244083 2.415999 2.415770 8.503304 6.960796 1.394920 1.394873 0.000000 9.380430 5.567736 3.705307 4.803199 6.875358 2.424899 5.616080 7.149737 8.027677 1.394819 2.789868 8.493598 9.244629 9.450519 0.000000 7.473723 5.403945 3.705064 4.183138 5.919796 2.424818 5.037981 5.764516 7.215716 2.789606 1.394883 6.959862 8.202113 8.090823 2.415919 0.000000 8.835314 5.981800 4.200151 5.013105 6.915694 2.799968 5.846147 6.947050 8.150077 2.415833 2.416094 8.203354 9.244172 9.267722 1.394762 1.394889 0.000000 7.610943 2.772475 1.011913 2.045345 4.103592 2.104800 2.733051 4.826400 5.028888 2.646359 3.347144 6.180474 6.339705 6.829800 4.033579 4.524308 4.796104 0.000000 3.079252 3.871937 3.802528 2.557785 2.165837 4.289637 2.704510 1.086923 3.407835 5.682280 3.794373 2.143530 3.876412 3.393668 6.487344 4.918908 6.167624 4.599644 0.000000 5.954480 2.611315 4.948850 4.009478 2.166781 5.996770 2.702488 3.408605 1.086979 6.979693 6.379649 3.876547 2.142489 3.393064 8.124687 7.615535 8.405433 4.967041 4.318877 0.000000 4.990237 3.247518 2.019999 1.014141 2.678946 2.842305 2.147011 2.620331 3.984214 4.179670 2.937810 3.905430 4.925378 4.893711 5.227367 4.299594 5.275767 2.750464 2.104176 4.524463 0.000000 9.374766 4.498513 2.672412 4.011727 6.154284 2.164309 4.732024 6.749496 7.139216 1.087375 3.406722 8.144284 8.469898 8.911785 2.146686 3.876907 3.395874 2.458269 6.309034 7.035501 4.626849 0.000000 5.527599 4.154822 2.698619 2.509171 4.030777 2.180261 3.404868 3.708494 5.398171 3.416151 1.086733 4.914552 6.288002 6.086482 3.875924 2.129261 3.384477 3.706463 2.818677 5.959103 2.397925 4.327877 0.000000 5.180157 4.897123 6.950870 5.760050 3.400192 7.937946 4.618781 3.876002 2.153990 9.085205 8.014605 3.400388 1.086148 2.154193 10.151243 9.205634 10.205391 7.139884 4.962535 2.462511 5.936178 9.281329 7.334168 0.000000 3.120809 6.055752 7.442528 6.091800 3.876569 8.249119 5.331022 3.409118 3.392718 9.568615 7.951588 2.167630 2.142085 1.087139 10.489698 9.039146 10.252244 7.905139 4.299869 4.276076 5.897524 9.993582 7.036227 2.461719 0.000000 10.463868 6.350827 4.581136 5.764010 7.837982 3.408243 6.526840 8.187370 8.934939 2.154156 3.875969 9.541099 10.189665 10.460853 1.086100 3.400122 2.153961 4.738416 7.554783 8.948455 6.230041 2.468669 4.961965 11.062046 11.509381 0.000000 7.235065 6.095101 4.581269 4.829077 6.300898 3.408512 5.626400 5.935232 7.605063 3.875834 2.154599 6.992185 8.455708 8.186941 3.399990 1.086229 2.153817 5.470548 5.026325 8.114194 4.805970 4.963127 2.443026 9.478202 9.061007 4.296762 0.000000 9.582813 6.988537 5.286213 6.073551 7.900852 3.886030 6.876784 7.870879 9.129932 3.400044 3.400264 9.078141 10.188956 10.165811 2.153995 2.154099 1.086062 5.867464 7.062413 9.398401 6.302089 4.290539 4.274838 11.150349 11.122309 2.480744 2.480357 0.000000 0.5394968 0.1335426 0.1102741 -9.94676 -9.93656 -9.93588 -9.93235 -9.92753 -9.92433 -9.89909 -9.89877 -9.89735 -9.89639 -9.88900 -0.98699 -0.93318 -0.82280 -0.79986 -0.75974 -0.72907 -0.71637 -0.67841 -0.66496 -0.64935 -0.61226 -0.57872 -0.56662 -0.54937 -0.54809 -0.51225 -0.49304 -0.49082 -0.45783 -0.44162 -0.43188 -0.41333 -0.39856 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1.05398 1.10352 1.12242 1.14196 1.14577 1.19271 1.19466 1.24360 1.26367 1.29304 1.31349 1.34441 1.44553 1.49190 1.50877 1.68443 13.13973 22.25120 22.29218 22.48760 22.53116 22.54807 22.56794 22.58978 22.65268 22.66129 22.67522 22.68935 22.78140 22.80082 31.43238 31.53250 41.54998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74604 -14.06817 -14.04669 -10.01253 -9.96615 -9.94676 -9.93656 -9.93588 -9.93235 -9.92753 -9.92433 -9.89909 -9.89877 -9.89735 -9.89639 -9.88900 -0.98699 -0.93318 -0.82280 -0.79986 -0.75974 -0.72907 -0.71637 -0.67841 -0.66496 -0.64935 -0.61226 -0.57872 -0.56662 -0.54937 -0.54809 -0.51225 -0.49304 -0.49082 -0.45783 -0.44162 -0.43188 -0.41333 -0.39856 -0.39392 -0.38620 -0.38327 -0.37450 -0.36962 -0.35438 -0.34517 -0.33850 -0.32278 -0.31251 -0.30249 -0.28330 -0.27914 -0.25692 -0.25000 -0.24137 -0.22798 -0.22460 -0.21750 -0.17824 -0.08682 -0.06531 -0.06333 -0.03167 -0.01561 -0.00292 0.01618 0.03736 0.04332 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.03510 0.96817 1.06383 0.73366 1.05120 0.81788 0.30034 0.83021 0.03603 0.00876 0.02691 1.13249 0.85921 0.97316 0.85091 1.28214 1.03750 1.07077 0.42529 0.26503 0.33611 1.15897 0.83133 0.80911 0.72777 0.86873 1.03941 1.22997 0.08538 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AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781045 0.000000 7.077904 2.753972 0.000000 5.745592 2.321881 1.406792 0.000000 4.437885 2.441222 3.768197 2.459454 0.000000 7.591131 3.722068 1.425160 2.441743 4.741071 0.000000 5.648915 1.270042 2.426096 1.396920 1.503915 3.464527 0.000000 3.096947 3.697491 4.319667 2.919889 1.420496 5.080725 2.561254 0.000000 4.971626 2.894581 4.891749 3.710126 1.416719 5.949210 2.502160 2.455127 0.000000 9.011467 4.592660 2.441489 3.722098 6.011902 1.421686 4.626106 6.468742 7.121251 0.000000 6.955136 4.394167 2.489918 2.878062 4.863556 1.418421 3.889459 4.851176 6.182548 2.454507 0.000000 2.155800 4.862893 5.718706 4.314082 2.442603 6.479328 3.839586 1.409600 2.815994 7.873562 6.164239 0.000000 4.437019 4.293395 6.161569 4.882909 2.447674 7.177650 3.805371 2.828681 1.409420 8.415686 7.252935 2.435277 0.000000 3.106266 5.121336 6.522268 5.139468 2.839522 7.418248 4.342528 2.459942 2.454520 8.759171 7.259370 1.412499 1.415837 0.000000 9.758966 5.794726 3.735949 4.890067 7.122019 2.451029 5.806644 7.439101 8.278987 1.408819 2.826072 8.815427 9.531110 9.783451 0.000000 7.914489 5.644145 3.768662 4.288849 6.193510 2.448927 5.246159 6.097576 7.496530 2.822065 1.412429 7.342471 8.533017 8.479740 2.438590 0.000000 9.281576 6.256290 4.265814 5.130887 7.213247 2.842281 6.078806 7.293528 8.456996 2.455111 2.457697 8.595566 9.596738 9.672477 1.416181 1.413057 0.000000 7.754450 2.411363 1.027320 2.021307 3.998073 2.095095 2.538963 4.828670 4.890234 2.645821 3.340677 6.194785 6.245234 6.814104 4.033390 4.518713 4.807225 0.000000 3.145741 4.021514 3.955759 2.648525 2.192054 4.499570 2.802610 1.094331 3.451110 5.919599 4.069416 2.172759 3.922040 3.445690 6.778004 5.253307 6.509826 4.662082 0.000000 6.065465 2.563539 4.955629 3.997828 2.163641 6.064683 2.666228 3.436436 1.094421 7.086117 6.498518 3.910053 2.190539 3.454709 8.292906 7.804779 8.623675 4.727258 4.343030 0.000000 5.175741 3.221128 2.066938 1.022525 2.646699 2.966824 2.112777 2.674812 3.961969 4.278077 3.164210 3.987417 4.940342 4.963359 5.371641 4.541415 5.491617 2.808354 2.222459 4.443678 0.000000 9.629327 4.609226 2.656496 4.048814 6.293329 2.185251 4.831558 6.926131 7.274514 1.096860 3.448223 8.333714 8.625094 9.106365 2.177711 3.918904 3.448426 2.468192 6.499145 7.099338 4.657217 0.000000 5.876672 4.240094 2.738744 2.554693 4.172278 2.181919 3.488378 3.935062 5.539078 3.447457 1.094569 5.184634 6.480000 6.345442 3.920416 2.179480 3.447870 3.669660 3.078470 6.010441 2.656076 4.354151 0.000000 5.276752 4.962113 7.056726 5.840558 3.441479 8.113043 4.677756 3.923588 2.176404 9.295866 8.257498 3.425589 1.094937 2.171561 10.437942 9.535611 10.559239 7.031935 5.016781 2.532517 5.951552 9.434536 7.520877 0.000000 3.175999 6.191591 7.599803 6.209643 3.933181 8.477880 5.436087 3.450897 3.445494 9.831522 8.258080 2.183905 2.183696 1.093660 10.833084 9.441501 10.670800 7.903059 4.347496 4.361944 5.977118 10.193785 7.306097 2.503579 0.000000 10.848593 6.582765 4.606697 5.850414 8.090314 3.440058 6.720172 8.481021 9.192855 2.166909 3.921936 9.867254 10.482241 10.799311 1.095891 3.434777 2.181716 4.742208 7.848978 9.124672 6.357911 2.496389 5.016243 11.355543 11.859374 0.000000 7.720329 6.343907 4.654070 4.938894 6.588606 3.437498 5.840438 6.289772 7.905278 3.918108 2.169089 7.412438 8.816375 8.612881 3.434979 1.096072 2.178323 5.466449 5.377428 8.320687 5.075789 5.014952 2.497787 9.839015 9.505401 4.345632 0.000000 10.071904 7.292988 5.360449 6.203191 8.229312 3.937070 7.132281 8.249291 9.473241 3.446920 3.449918 9.512079 10.584559 10.616158 2.185083 2.183079 1.094789 5.884699 7.430472 9.651463 6.534134 4.352405 4.352330 11.549689 11.590787 2.519079 2.516184 0.000000 0.5270865 0.1232914 0.1022641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6783 LenP2D= 22425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 9.23D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -696.896093502799 -696.660271919126 0.235821583672 -697.043941142584 -0.383669223458 -697.155989162857 -0.112048020273 -697.195220965137 -0.039231802280 -697.201944052235 -0.006723087098 -697.202603262673 -0.000659210438 -697.202669359462 -0.000066096789 -697.202674312820 -0.000004953358 -697.202675370156 -0.000001057336 -697.202675458639 -0.000000088484 -697.202675486149 -0.000000027509 -697.202675487584 -0.000000001435 -697.202675487907 -0.000000000324 -697.202675487928 -0.000000000021 -697.202675487929 0.000000000000 -697.202675488 16 6.867608711427e+02 -3.702148801732e+03 1.276287765333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.67061078e-01 -1.68295360e-01 8.29617905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 53 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004032508 -0.023306129 0.003723177 0.015801980 0.028329152 -0.010443680 0.017913976 -0.001656076 0.006835665 -0.008525553 0.005506156 0.001209074 -0.007407578 -0.007319092 0.007323135 -0.007224539 0.006221309 -0.000160705 0.006063778 -0.011226569 0.003126710 0.001277868 -0.014310524 0.003599749 -0.006463910 0.014851635 -0.004283787 0.008257254 0.011333988 0.004522708 -0.008169282 -0.014355468 -0.001869872 0.001393858 0.006461359 -0.001291206 -0.001855211 0.006299488 -0.001962737 -0.017071175 -0.004182863 -0.001754596 0.004486411 0.004620539 0.001775681 -0.000206195 -0.004228484 -0.001515436 0.012831534 -0.010241842 -0.008052095 -0.000266529 0.007474518 -0.000457387 0.004317068 -0.002826309 0.000052318 0.005996252 0.003816504 -0.000638888 -0.009885847 -0.002428647 0.004054455 -0.000504108 0.006685261 0.002027922 -0.006391075 0.001016977 0.000646336 -0.004822763 0.002801235 -0.001252301 -0.004069323 -0.003723389 0.000050208 0.005417078 0.003415377 -0.000475991 -0.001709554 -0.005802783 -0.001861085 0.004848094 -0.003225328 -0.002927372 0.028329152 0.007687416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.217174209048 -697.217204943788 -0.000030734740 -697.217203421064 0.000001522723 -697.217205207423 -0.000001786359 -697.217205228100 -0.000000020676 -697.217205245256 -0.000000017157 -697.217205245775 -0.000000000518 -697.217205245798 -0.000000000023 -697.217205245825 -0.000000000027 -697.217205246 9 6.857710696808e+02 -3.658655129816e+03 1.255071013344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753906 -14.074280 -14.053528 -10.022026 -9.975773 -9.952250 -9.948443 -9.944494 -9.940647 -9.935651 -9.931253 -9.906644 -9.906427 -9.905112 -9.903900 -9.898371 -0.979746 -0.921711 -0.815701 -0.797696 -0.756390 -0.721500 -0.712069 -0.675776 -0.662712 -0.645607 -0.607564 -0.576288 -0.562307 -0.549181 -0.544088 -0.504107 -0.486352 -0.482702 -0.458567 -0.438994 -0.430676 -0.413589 -0.395196 -0.393699 -0.384018 -0.382495 -0.374514 -0.372013 -0.353267 -0.345676 -0.337378 -0.321716 -0.317102 -0.302991 -0.286409 -0.277882 -0.257365 -0.249879 -0.241394 -0.230660 -0.225918 -0.224848 -0.181655 -0.094824 -0.081655 -0.068257 -0.037537 -0.025489 -0.013056 0.018938 0.037614 0.039896 0.053036 0.069750 0.082718 0.095454 0.102132 0.105544 0.111678 0.122430 0.130137 0.134972 0.139417 0.144897 0.148233 0.164350 0.179792 0.186052 0.198725 0.204596 0.219943 0.224969 0.238514 0.245310 0.248650 0.255984 0.263581 0.276394 0.279311 0.286779 0.295454 0.315441 0.327243 0.330139 0.334713 0.339482 0.346465 0.351219 0.357344 0.361561 0.362898 0.369345 0.376514 0.383714 0.386653 0.388699 0.395980 0.401827 0.402880 0.406748 0.416929 0.425368 0.429570 0.439631 0.445079 0.456736 0.466988 0.469591 0.478317 0.495757 0.505878 0.513012 0.534953 0.575148 0.583079 0.592736 0.603156 0.613606 0.622706 0.630478 0.642462 0.656367 0.661633 0.684373 0.700017 0.721320 0.753418 0.758679 0.772076 0.781573 0.807439 0.840622 0.863707 0.891958 0.899302 0.914770 0.920907 0.932062 0.935922 0.964632 0.979457 0.994359 1.004157 1.032311 1.040505 1.072041 1.090569 1.130461 1.132596 1.168065 1.174701 1.234787 1.249647 1.280921 1.297827 1.320924 1.436567 1.480483 1.523626 1.675027 12.908633 22.247191 22.284022 22.476597 22.518636 22.538725 22.555831 22.574696 22.634412 22.635116 22.658767 22.672822 22.750560 22.772104 31.432457 31.515827 41.541100 29.117699 22.046284 22.047521 15.956532 15.957404 15.956958 15.953961 15.953988 15.955372 15.955694 15.954482 15.956338 15.956280 15.955221 15.955285 15.956344 2.239060 2.359435 1.557681 1.753808 1.646989 1.478528 1.612659 1.600810 1.722803 0.812005 1.681932 1.470393 1.468643 1.518827 1.592878 1.311812 1.292625 1.341344 1.451599 1.328949 1.429007 1.270139 1.309347 1.454806 1.159444 1.337505 1.204528 1.988495 1.204368 1.459299 1.206396 1.265170 1.403210 1.366755 1.388197 0.998653 1.304573 0.588969 1.717554 1.295057 1.461769 1.582851 1.611296 1.669022 1.281098 1.397980 1.360826 1.574531 1.861222 0.707435 0.338098 0.485390 1.369665 1.337951 1.707843 1.327683 1.465434 1.554682 1.939036 1.260565 1.221167 1.215184 1.294909 1.303949 1.268187 1.319807 1.937696 1.276029 1.089964 1.801828 0.989983 1.162856 1.469808 1.377117 1.744422 1.330530 1.391395 1.332130 1.370674 1.514724 1.533865 1.507441 1.344455 1.554043 1.538322 1.440160 1.740759 1.739210 1.868165 1.815106 1.833562 1.805747 2.006871 1.427902 1.917544 1.598151 1.877439 1.854969 2.072940 1.997207 1.705214 1.897139 1.953269 2.277035 1.845815 1.808814 2.155542 1.876978 1.752181 2.183861 2.003040 2.495384 1.969119 2.034405 2.256479 2.939569 2.232370 2.096471 3.305081 2.706828 2.126646 1.966879 2.237673 2.516980 2.316291 2.364054 1.558526 2.241815 2.404127 2.538826 2.711412 2.428742 2.639466 2.640047 2.846578 2.907072 2.814313 2.780134 2.824675 2.795056 2.923528 2.808979 2.752406 2.872697 2.977280 2.440185 2.740065 2.632829 2.599621 2.491531 2.517244 2.624518 2.875116 2.667935 2.737031 3.646983 2.879219 2.959330 3.892365 5.158526 2.848073 57.400502 57.409278 57.396588 57.383907 57.408241 57.405838 57.401998 57.387120 57.392145 57.396611 57.395623 57.381064 57.380737 80.089184 80.052514 105.844403 6.857710696808D+02 PT3128.100S 2017-05-18T02:31:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 I O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.127918 -0.232612 -0.387130 -0.397496 0.341714 0.497846 0.143470 -0.289138 -0.374665 -0.425837 -0.366969 -0.381799 -0.205761 -0.166280 -0.199598 -0.220923 -0.265801 0.314282 0.242521 0.279395 0.326847 0.226620 0.221451 0.246791 0.257209 0.228937 0.228288 0.230720 0.00000 -9.95225 -9.94844 -9.94449 -9.94065 -9.93565 -9.93125 -9.90664 -9.90643 -9.90511 -9.90390 -9.89837 -0.97975 -0.92171 -0.81570 -0.79770 -0.75639 -0.72150 -0.71207 -0.67578 -0.66271 -0.64561 -0.60756 -0.57629 -0.56231 -0.54918 -0.54409 -0.50411 -0.48635 -0.48270 -0.45857 -0.43899 -0.43068 -0.41359 -0.39520 -0.39370 -0.38402 -0.38250 -0.37451 -0.37201 -0.35327 -0.34568 -0.33738 -0.32172 -0.31710 -0.30299 -0.28641 -0.27788 -0.25736 -0.24988 -0.24139 -0.23066 -0.22592 -0.22485 -0.18165 -0.09482 -0.08166 -0.06826 -0.03754 -0.02549 -0.01306 0.01894 0.03761 0.03990 0.05304 0.06975 0.08272 0.09545 0.10213 0.10554 0.11168 0.12243 0.13014 0.13497 0.13942 0.14490 0.14823 0.16435 0.17979 0.18605 0.19873 0.20460 0.21994 0.22497 0.23851 0.24531 0.24865 0.25598 0.26358 0.27639 0.27931 0.28678 0.29545 0.31544 0.32724 0.33014 0.33471 0.33948 0.34647 0.35122 0.35734 0.36156 0.36290 0.36934 0.37651 0.38371 0.38665 0.38870 0.39598 0.40183 0.40288 0.40675 0.41693 0.42537 0.42957 0.43963 0.44508 0.45674 0.46699 0.46959 0.47832 0.49576 0.50588 0.51301 0.53495 0.57515 0.58308 0.59274 0.60316 0.61361 0.62271 0.63048 0.64246 0.65637 0.66163 0.68437 0.70002 0.72132 0.75342 0.75868 0.77208 0.78157 0.80744 0.84062 0.86371 0.89196 0.89930 0.91477 0.92091 0.93206 0.93592 0.96463 0.97946 0.99436 1.00416 1.03231 1.04051 1.07204 1.09057 1.13046 1.13260 1.16807 1.17470 1.23479 1.24965 1.28092 1.29783 1.32092 1.43657 1.48048 1.52363 1.67503 12.90863 22.24719 22.28402 22.47660 22.51864 22.53873 22.55583 22.57470 22.63441 22.63512 22.65877 22.67282 22.75056 22.77210 31.43246 31.51583 41.54110 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 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AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000053019 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11IN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.05636999999984 0 1 AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26093.inp" -scrdir="/scratch/" chk=000053019-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053019 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 28 127 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 0 0 0 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 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| 0.000101 0.000034 0.072764 0.018599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.182894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.5958534226 193 447 193 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 28 28 28 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 0 327.05636999999984 AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781045 0.000000 7.077904 2.753973 0.000000 5.745592 2.321882 1.406792 0.000000 4.437885 2.441222 3.768198 2.459455 0.000000 7.591131 3.722069 1.425160 2.441743 4.741071 0.000000 5.648915 1.270042 2.426096 1.396920 1.503915 3.464527 0.000000 3.096946 3.697492 4.319667 2.919889 1.420496 5.080725 2.561254 0.000000 4.971626 2.894580 4.891749 3.710126 1.416718 5.949210 2.502160 2.455127 0.000000 9.011467 4.592661 2.441489 3.722098 6.011902 1.421686 4.626106 6.468742 7.121250 0.000000 6.955136 4.394167 2.489917 2.878062 4.863556 1.418421 3.889459 4.851176 6.182548 2.454506 0.000000 2.155800 4.862893 5.718706 4.314082 2.442603 6.479328 3.839586 1.409600 2.815994 7.873562 6.164239 0.000000 4.437019 4.293395 6.161569 4.882909 2.447674 7.177650 3.805371 2.828681 1.409420 8.415686 7.252935 2.435276 0.000000 3.106266 5.121336 6.522268 5.139469 2.839522 7.418249 4.342528 2.459943 2.454520 8.759171 7.259370 1.412499 1.415837 0.000000 9.758965 5.794726 3.735949 4.890066 7.122020 2.451029 5.806644 7.439101 8.278986 1.408819 2.826072 8.815427 9.531110 9.783451 0.000000 7.914489 5.644145 3.768661 4.288849 6.193510 2.448926 5.246159 6.097576 7.496530 2.822064 1.412429 7.342471 8.533017 8.479741 2.438589 0.000000 9.281576 6.256291 4.265814 5.130888 7.213248 2.842280 6.078806 7.293529 8.456996 2.455111 2.457698 8.595566 9.596738 9.672477 1.416181 1.413057 0.000000 7.754449 2.411363 1.027321 2.021307 3.998073 2.095096 2.538962 4.828670 4.890234 2.645822 3.340677 6.194785 6.245234 6.814104 4.033390 4.518713 4.807225 0.000000 3.145741 4.021514 3.955758 2.648525 2.192054 4.499570 2.802610 1.094331 3.451109 5.919598 4.069416 2.172760 3.922040 3.445690 6.778003 5.253307 6.509827 4.662082 0.000000 6.065466 2.563538 4.955629 3.997828 2.163641 6.064683 2.666228 3.436437 1.094422 7.086117 6.498518 3.910053 2.190539 3.454710 8.292906 7.804779 8.623675 4.727257 4.343030 0.000000 5.175741 3.221128 2.066937 1.022524 2.646699 2.966824 2.112776 2.674812 3.961968 4.278077 3.164210 3.987417 4.940342 4.963359 5.371641 4.541415 5.491617 2.808354 2.222459 4.443678 0.000000 9.629327 4.609227 2.656497 4.048815 6.293329 2.185252 4.831558 6.926131 7.274514 1.096861 3.448223 8.333714 8.625094 9.106365 2.177711 3.918904 3.448426 2.468193 6.499144 7.099338 4.657217 0.000000 5.876672 4.240094 2.738744 2.554692 4.172279 2.181918 3.488378 3.935063 5.539078 3.447456 1.094569 5.184634 6.480000 6.345443 3.920415 2.179479 3.447870 3.669660 3.078471 6.010441 2.656076 4.354151 0.000000 5.276752 4.962112 7.056726 5.840557 3.441478 8.113042 4.677756 3.923588 2.176404 9.295866 8.257498 3.425589 1.094937 2.171561 10.437942 9.535611 10.559239 7.031935 5.016781 2.532517 5.951552 9.434535 7.520877 0.000000 3.176000 6.191590 7.599803 6.209643 3.933181 8.477880 5.436087 3.450897 3.445494 9.831522 8.258080 2.183905 2.183695 1.093660 10.833084 9.441501 10.670801 7.903058 4.347496 4.361944 5.977118 10.193786 7.306098 2.503578 0.000000 10.848592 6.582765 4.606697 5.850414 8.090314 3.440058 6.720172 8.481020 9.192854 2.166908 3.921936 9.867254 10.482241 10.799311 1.095891 3.434776 2.181716 4.742208 7.848978 9.124672 6.357911 2.496388 5.016243 11.355542 11.859374 0.000000 7.720329 6.343908 4.654069 4.938895 6.588606 3.437498 5.840438 6.289772 7.905278 3.918108 2.169090 7.412439 8.816376 8.612881 3.434979 1.096073 2.178323 5.466449 5.377428 8.320688 5.075789 5.014952 2.497787 9.839015 9.505401 4.345632 0.000000 10.071905 7.292989 5.360449 6.203191 8.229312 3.937070 7.132281 8.249292 9.473241 3.446920 3.449918 9.512079 10.584560 10.616159 2.185083 2.183079 1.094790 5.884700 7.430472 9.651463 6.534135 4.352405 4.352330 11.549689 11.590787 2.519080 2.516184 0.000000 C13H11IN2O 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 0 327.05636999999984 AuxInfo=1/0/N:17,15,16,13,9,14,10,11,8,5,12,6,7,1,3,4,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:28IO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;s2s4s5;s5;s5;s6;s6;s1s8;s9;s12s13;s10;s11;s15s16;s3;s8;s9;s4;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5270865 0.1232914 0.1022641 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= 7626 NPrTT= 38878 LenC2= 6783 LenP2D= 22425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 9.23D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -696.934753163685 -696.623048085448 0.311705078236 -696.998494947750 -0.375446862301 -697.185589670133 -0.187094722384 -697.206549448091 -0.020959777958 -697.216381312691 -0.009831864600 -697.217080548785 -0.000699236093 -697.217154726788 -0.000074178004 -697.217174641432 -0.000019914644 -697.217177213341 -0.000002571909 -697.217177697233 -0.000000483891 -697.217177779458 -0.000000082226 -697.217177788257 -0.000000008799 -697.217177788966 -0.000000000708 -697.217177789184 -0.000000000219 -697.217177789198 -0.000000000014 -697.217177789 16 6.857711703285e+02 -3.658655494233e+03 1.255071292693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 939524096 MDV= 764143831 LenX= 764143831 LenY= 764106141 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523619 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906442. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.15D-09 XBig12= 5.12D+02 8.87D+00. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.09D-15 1.15D-09 XBig12= 1.23D+02 2.89D+00. 84 vectors produced by pass 2 Test12= 9.09D-15 1.15D-09 XBig12= 6.82D-01 2.03D-01. 84 vectors produced by pass 3 Test12= 9.09D-15 1.15D-09 XBig12= 2.99D-04 1.88D-03. 68 vectors produced by pass 4 Test12= 9.09D-15 1.15D-09 XBig12= 8.80D-08 2.28D-05. 12 vectors produced by pass 5 Test12= 9.09D-15 1.15D-09 XBig12= 9.16D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.15D-09 XBig12= 1.35D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.891 -1.858 208.685 1.964 3.734 82.438 436.767 22.590 431.001 3.311 3.898 146.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.100S 2017-05-18T02:38:08.000+02:00 -18.75391 -14.07428 -14.05352 -10.02203 -9.97578 -9.95224 -9.94844 -9.94450 -9.94065 -9.93565 -9.93126 -9.90663 -9.90642 -9.90511 -9.90389 -9.89836 -0.97975 -0.92171 -0.81571 -0.79769 -0.75639 -0.72150 -0.71207 -0.67577 -0.66271 -0.64560 -0.60756 -0.57629 -0.56230 -0.54918 -0.54409 -0.50411 -0.48635 -0.48270 -0.45857 -0.43899 -0.43067 -0.41359 -0.39519 -0.39369 -0.38401 -0.38249 -0.37451 -0.37202 -0.35327 -0.34568 -0.33737 -0.32171 -0.31710 -0.30299 -0.28640 -0.27788 -0.25736 -0.24987 -0.24139 -0.23065 -0.22592 -0.22485 -0.18165 -0.09483 -0.08165 -0.06825 -0.03753 -0.02549 -0.01305 0.01894 0.03767 0.03992 0.05304 0.06976 0.08272 0.09546 0.10213 0.10555 0.11168 0.12243 0.13014 0.13498 0.13943 0.14490 0.14823 0.16436 0.17978 0.18605 0.19872 0.20461 0.21996 0.22499 0.23850 0.24527 0.24865 0.25599 0.26360 0.27644 0.27933 0.28679 0.29546 0.31545 0.32724 0.33016 0.33471 0.33946 0.34648 0.35123 0.35736 0.36156 0.36290 0.36934 0.37653 0.38375 0.38667 0.38871 0.39598 0.40181 0.40289 0.40673 0.41699 0.42536 0.42958 0.43964 0.44506 0.45673 0.46698 0.46959 0.47834 0.49576 0.50588 0.51301 0.53496 0.57516 0.58309 0.59273 0.60316 0.61360 0.62272 0.63048 0.64245 0.65636 0.66163 0.68437 0.70008 0.72131 0.75342 0.75867 0.77213 0.78159 0.80743 0.84060 0.86370 0.89195 0.89931 0.91478 0.92091 0.93205 0.93593 0.96465 0.97948 0.99441 1.00415 1.03235 1.04052 1.07207 1.09059 1.13048 1.13259 1.16804 1.17470 1.23479 1.24965 1.28092 1.29787 1.32091 1.43655 1.48050 1.52365 1.67500 12.90866 22.24719 22.28403 22.47660 22.51863 22.53873 22.55584 22.57470 22.63441 22.63512 22.65877 22.67283 22.75056 22.77211 31.43246 31.51583 41.54109 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 I O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.108295 -0.266618 -0.365085 -0.396344 0.298777 0.435591 0.144317 -0.287514 -0.353168 -0.410238 -0.341832 -0.331965 -0.203644 -0.174527 -0.198322 -0.204677 -0.262878 0.315981 0.252457 0.279052 0.329479 0.226500 0.232902 0.242267 0.256182 0.224347 0.222788 0.227878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O N N C C C C C C C C C C C C C 0.108295 -0.266618 -0.049104 -0.066865 0.298777 0.435591 0.144317 -0.035057 -0.074116 -0.183738 -0.108930 -0.331965 0.038623 0.081656 0.026024 0.018111 -0.035000 0.00000 -6.02027080e-01 -5.02532887e-02 5.51298072e-01 2.64891118e+02 -1.85767801e+00 2.08684635e+02 1.96417823e+00 3.73372955e+00 8.24378349e+01 -6.7832 0.0006 0.0007 0.0007 1.5342 6.3184 10.5770 25.4236 33.9950 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 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 9.1042 25.3916 33.9818 52.6656 86.6079 128.4307 168.8580 190.4556 212.9766 240.9482 254.4314 283.0750 296.3532 401.6038 406.7439 431.8742 457.0590 479.5762 516.8053 529.4110 539.1701 613.0172 634.5178 639.3219 675.0746 692.9411 699.1238 721.0585 756.8138 808.9225 815.7264 827.3960 883.4862 890.5483 895.2564 936.3695 961.0277 981.2275 981.5850 982.1950 998.2389 1022.1296 1043.9503 1068.6721 1086.3248 1102.6038 1170.1130 1177.1390 1181.9868 1183.7501 1256.2434 1293.4381 1298.2951 1316.4015 1371.5010 1384.1300 1399.5334 1424.6036 1442.7929 1467.5103 1485.0967 1509.4582 1556.4114 1591.7802 1596.4801 1604.7716 1620.2852 3121.0104 3129.4162 3142.7595 3145.8239 3154.2126 3154.6646 3166.2530 3169.2664 3177.8071 3474.1679 3523.2128 5.0472 7.1305 4.1446 7.6635 6.2565 6.2602 4.8378 4.9007 4.0683 8.7557 4.6492 3.3366 5.6715 4.2748 3.0198 3.4529 2.2117 4.7160 2.3461 3.5516 1.8398 6.2534 4.2240 5.4352 3.8725 1.9708 5.0746 3.0580 1.7111 1.5305 3.0246 1.4578 2.1575 2.3970 1.5178 1.3888 1.3694 1.5598 3.3873 5.9190 1.3600 2.2087 4.2604 2.0794 1.5586 1.6807 1.0811 1.6850 1.1501 1.4907 2.4320 1.3342 2.7133 1.3963 9.7134 4.5033 2.7150 1.9160 2.1023 2.2632 2.4463 1.4825 6.3605 7.4410 6.4236 5.1247 6.1888 1.0863 1.0866 1.0928 1.0874 1.0920 1.0942 1.0929 1.1012 1.0989 1.0755 1.0785 0.0002 0.0027 0.0028 0.0125 0.0277 0.0608 0.0813 0.1047 0.1087 0.2995 0.1773 0.1575 0.2935 0.4062 0.2944 0.3794 0.2722 0.6391 0.3692 0.5865 0.3151 1.3846 1.0020 1.3089 1.0398 0.5576 1.4614 0.9368 0.5774 0.5901 1.1858 0.5880 0.9922 1.1201 0.7167 0.7174 0.7452 0.8848 1.9229 3.3643 0.7985 1.3596 2.7356 1.3992 1.0837 1.2038 0.8721 1.3757 0.9467 1.2307 2.2613 1.3151 2.6946 1.4256 10.7650 5.0832 3.1332 2.2910 2.5784 2.8717 3.1789 1.9902 9.0780 11.1083 9.6462 7.7758 9.5728 6.2346 6.2695 6.3595 6.3404 6.4012 6.4159 6.4553 6.5166 6.5384 7.6484 7.8878 0.3962 0.2912 0.5248 6.9503 2.0110 0.7358 3.1660 2.6323 7.6062 1.1634 7.2277 4.0680 13.9937 7.9579 0.2378 10.0902 102.9158 13.1598 92.9596 33.4245 36.3864 2.8007 38.6617 35.1064 8.1081 29.4506 23.4046 53.9043 98.5697 32.4127 7.4931 5.9377 0.6067 16.7661 18.7572 1.0093 0.2432 3.9294 8.3039 0.9331 1.0920 3.4223 55.0052 10.2266 12.8428 1.4659 0.1222 14.7105 5.2693 5.9286 185.3096 1.3297 16.2232 9.4624 0.9712 46.9022 11.8745 110.5331 25.3567 66.4157 116.2364 28.7757 136.1159 65.8252 1.6003 35.0835 115.8622 9.4334 1.1698 21.9783 6.0067 1.3808 43.3745 0.3112 15.7134 10.3191 31.7138 35.3506 53 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.03 0.06 -0.09 0.03 -0.02 -0.07 0.19 -0.02 -0.02 0.15 0.04 -0.04 -0.02 -0.02 0.00 0.07 0.03 -0.05 0.05 0.01 -0.02 0.03 0.07 -0.05 -0.13 -0.02 -0.02 0.10 -0.03 0.08 -0.08 0.02 -0.02 -0.04 0.07 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