Gaussian 09 GINC-KIMIK2031 CBGUSER 000247524 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9794.inp" -scrdir="/scratch/" chk=000247524.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247524 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 14 15 12 27 14 6 11 6 7 9 10 8 17 11 14 12 18 13 19 20 13 21 16 22 23 24 25 26 1.3733 1.4737 1.3734 0.9887 1.2115 1.3922 1.3253 1.4254 1.4312 1.422 1.4367 1.3769 1.0953 1.4407 1.4805 1.3803 1.0886 1.3694 1.0935 1.1013 1.4317 1.0878 1.5123 1.1036 1.1036 1.097 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 6 6 6 7 4 4 5 5 5 8 7 7 11 5 5 12 6 6 13 4 4 8 2 2 9 10 10 12 1 1 3 1 1 1 16 16 22 15 15 15 24 24 25 1 2 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 15 15 15 16 16 16 16 16 16 15 27 11 7 9 9 5 10 10 8 17 17 11 14 14 12 18 18 13 19 19 8 20 20 9 13 13 12 21 21 3 8 8 16 22 23 22 23 23 24 25 26 25 26 26 116.6017 112.2616 118.5891 117.7956 119.6575 122.5469 122.1681 117.9278 119.9041 119.2748 119.7229 121.0023 119.4762 119.6487 120.8751 118.5075 120.7719 120.7206 120.0456 118.0887 121.8657 122.6962 118.0709 119.2329 116.0777 121.1921 122.7302 119.1551 121.278 119.5669 121.5851 110.4497 127.9652 103.6438 107.5416 107.541 113.7856 113.7855 109.9789 111.1829 111.5021 111.5023 107.8888 107.8887 106.6622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 27 27 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 17 17 7 7 14 14 7 7 11 11 5 5 18 18 6 6 19 19 2 2 9 9 1 1 1 22 22 22 23 23 23 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 12 12 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 3 8 16 22 23 9 13 5 10 8 20 4 10 4 10 8 17 8 17 12 18 12 18 13 19 13 19 11 14 11 14 4 20 4 20 1 3 1 3 2 13 2 13 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 26 0.0057 179.9907 -179.9972 -59.2003 59.2063 -180.0 0.0003 0.0002 -179.9997 -0.0003 179.9994 0.0002 -180.0 -179.9999 -0.0001 -0.0004 179.9997 179.9997 -0.0002 0.0001 -179.9998 179.9999 0.0001 180.0 -0.0002 0.0001 180.0 0.0003 -179.9997 -179.9998 0.0003 0.0001 -179.9996 -180.0 0.0003 179.9876 -0.0286 -0.0124 179.9715 -179.9998 0.0 0.0 179.9998 -0.0001 -179.9999 -180.0 0.0003 179.9998 -0.0004 0.0001 179.9999 -179.9993 -59.5524 59.5538 63.5181 -176.0351 -56.9289 -63.5175 56.9294 176.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6150 LenP2D= 20607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00603 0.00717 0.01024 0.01640 0.01677 0.01705 0.01751 0.01846 0.01901 0.01918 0.01943 0.02044 0.02045 0.02047 0.02068 0.02092 0.02133 0.02210 0.02256 0.05394 0.05452 0.05715 0.05836 0.05951 0.11054 0.13221 0.13490 0.15188 0.16000 0.16000 0.16000 0.16000 0.16030 0.16076 0.16164 0.21176 0.22279 0.22700 0.23421 0.23690 0.23953 0.24243 0.24760 0.25000 0.25032 0.25925 0.27347 0.31397 0.32591 0.33270 0.33286 0.33595 0.33787 0.33950 0.34067 0.34215 0.34418 0.34800 0.35023 0.35452 0.37498 0.38476 0.38986 0.39308 0.40571 0.41701 0.43351 0.47407 0.48044 0.48652 0.49910 0.50778 0.51572 0.57439 0.87496 RFO step: Lambda=-2.04696059D-07. 1 2 0.00025294 0.00000007 0.00000007 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.63732 2.82600 2.65136 1.86932 2.37562 2.62959 2.53999 2.74492 2.70245 2.69786 2.70096 2.64614 2.07058 2.72185 2.81707 2.64082 2.06819 2.63671 2.06694 2.06744 2.71082 2.07496 2.88193 2.08819 2.08819 2.08862 2.08482 2.08482 2.02393 1.94171 2.05588 2.04677 2.09186 2.14456 2.14323 2.06594 2.07402 2.08771 2.11306 2.08242 2.07686 2.07135 2.13498 2.08906 2.10891 2.08521 2.10468 2.05594 2.12256 2.15593 2.04283 2.08443 2.05022 2.12340 2.10957 2.09719 2.09598 2.09001 2.14751 1.95317 2.18250 1.86221 1.88882 1.88882 1.96707 1.96707 1.88693 1.91452 1.93637 1.93637 1.89104 1.89104 1.89331 -0.00016 -3.14144 3.14156 -1.02047 1.02041 3.14159 0.00000 0.00000 -3.14159 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14158 -3.14159 0.00000 0.00001 3.14159 -3.14158 0.00001 3.14139 0.00012 -0.00021 -3.14148 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -1.05294 1.05294 1.07085 -3.12368 -1.01781 -1.07084 1.01781 3.12369 -0.00018 0.00002 -0.00006 -0.00006 -0.00012 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00008 0.00018 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00008 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00010 -0.00010 -0.00006 -0.00013 0.00003 -0.00009 -0.00010 0.00010 0.00009 0.00003 -0.00008 0.00001 0.00017 0.00013 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00015 0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00005 0.00005 0.00004 0.00006 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00006 0.00004 0.00000 -0.00016 0.00015 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00005 -0.00009 0.00013 0.00000 0.00007 -0.00008 0.00003 -0.00001 -0.00002 0.00002 0.00010 -0.00012 0.00026 -0.00025 -0.00001 -0.00012 0.00001 0.00001 0.00001 0.00001 0.00009 0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00011 -0.00011 0.00000 -0.00006 0.00005 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00011 -0.00012 0.00011 -0.00012 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 0.00005 -0.00005 0.00006 0.00012 0.00001 -0.00006 -0.00001 -0.00011 -0.00045 0.00014 -0.00006 -0.00006 -0.00008 -0.00012 0.00008 -0.00002 -0.00003 0.00001 0.00007 0.00001 0.00001 0.00006 0.00043 -0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00007 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00013 -0.00001 0.00009 -0.00002 -0.00001 0.00004 -0.00004 0.00003 0.00000 0.00012 -0.00004 -0.00008 -0.00011 -0.00001 0.00013 -0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00004 -0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00007 -0.00009 0.00009 0.00000 -0.00013 0.00022 -0.00009 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00007 0.00037 -0.00007 -0.00007 -0.00006 -0.00006 -0.00013 0.00003 -0.00002 -0.00001 -0.00005 0.00003 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 0.00004 -0.00001 0.00004 -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 0.00012 -0.00013 0.00002 0.00015 -0.00011 -0.00002 0.00010 -0.00015 -0.00041 0.00004 -0.00016 -0.00012 -0.00021 -0.00010 -0.00001 -0.00012 0.00007 0.00010 0.00011 -0.00007 0.00002 0.00023 0.00056 0.00000 0.00002 -0.00001 0.00002 -0.00008 0.00022 0.00001 -0.00014 0.00000 0.00000 -0.00001 0.00010 0.00010 0.00017 0.00005 0.00010 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00012 -0.00019 0.00007 -0.00015 0.00000 0.00014 -0.00005 -0.00001 0.00006 0.00000 -0.00017 0.00017 -0.00004 0.00008 -0.00004 -0.00001 -0.00004 0.00005 -0.00007 0.00020 -0.00013 0.00013 -0.00003 -0.00010 -0.00013 0.00001 0.00001 -0.00003 -0.00002 0.00015 0.00046 -0.00007 -0.00007 -0.00006 -0.00006 -0.00021 0.00014 -0.00014 -0.00001 -0.00011 0.00008 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 0.00000 0.00000 -0.00001 0.00000 0.00015 -0.00013 0.00015 -0.00013 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 0.00018 -0.00018 0.00008 0.00026 -0.00009 -0.00008 0.00009 -0.00026 2.63690 2.82604 2.65120 1.86920 2.37541 2.62950 2.53998 2.74480 2.70252 2.69796 2.70106 2.64607 2.07060 2.72208 2.81763 2.64081 2.06821 2.63670 2.06695 2.06736 2.71104 2.07497 2.88179 2.08819 2.08819 2.08861 2.08491 2.08491 2.02410 1.94176 2.05598 2.04675 2.09189 2.14455 2.14321 2.06591 2.07406 2.08783 2.11287 2.08249 2.07671 2.07135 2.13512 2.08901 2.10891 2.08527 2.10468 2.05577 2.12273 2.15589 2.04291 2.08439 2.05021 2.12336 2.10961 2.09712 2.09618 2.08989 2.14764 1.95314 2.18240 1.86208 1.88883 1.88883 1.96704 1.96704 1.88708 1.91498 1.93630 1.93630 1.89098 1.89098 1.89310 -0.00002 -3.14158 3.14155 -1.02058 1.02049 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14155 -0.00001 -0.00005 3.14157 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -1.05276 1.05276 1.07093 -3.12342 -1.01790 -1.07093 1.01790 3.12342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000030 0.001247 0.000253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.818750e-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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 14 15 12 27 14 6 11 6 7 9 10 8 17 11 14 12 18 13 19 20 13 21 16 22 23 24 25 26 1.3956 1.4955 1.403 0.9892 1.2571 1.3915 1.3441 1.4526 1.4301 1.4276 1.4293 1.4003 1.0957 1.4403 1.4907 1.3975 1.0944 1.3953 1.0938 1.094 1.4345 1.098 1.5251 1.105 1.105 1.1053 1.1032 1.1032 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 12 6 6 6 7 4 4 5 5 5 8 7 7 11 5 5 12 6 6 13 4 4 8 2 2 9 10 10 12 1 1 3 1 1 1 16 16 22 15 15 15 24 24 25 1 2 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 15 15 15 16 16 16 16 16 16 15 27 11 7 9 9 5 10 10 8 17 17 11 14 14 12 18 18 13 19 19 8 20 20 9 13 13 12 21 21 3 8 8 16 22 23 22 23 23 24 25 26 25 26 26 115.9626 111.2518 117.7935 117.2712 119.8545 122.8743 122.7978 118.3697 118.8325 119.6169 121.0694 119.3137 118.9952 118.6795 122.3252 119.6944 120.8317 119.4738 120.5892 117.7969 121.6139 123.5254 117.0456 119.429 117.469 121.6617 120.8692 120.1601 120.091 119.7489 123.0432 111.9086 125.0482 106.6968 108.2215 108.2217 112.7048 112.7047 108.1131 109.6939 110.9456 110.9457 108.3486 108.3486 108.4787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 27 27 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 17 17 7 7 14 14 7 7 11 11 5 5 18 18 6 6 19 19 2 2 9 9 1 1 1 22 22 22 23 23 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 12 12 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 8 16 22 23 9 13 5 10 8 20 4 10 4 10 8 17 8 17 12 18 12 18 13 19 13 19 11 14 11 14 4 20 4 20 1 3 1 3 2 13 2 13 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 -0.0091 -179.9913 179.9982 -58.4686 58.4651 179.9998 -0.0002 0.0001 -179.9999 -0.0003 -179.9999 0.0 -180.0 -180.0 0.0 0.0001 179.9996 180.0001 -0.0004 0.0 -180.0 180.0 0.0 180.0 -0.0001 0.0 180.0 -0.0002 179.9995 -179.9998 -0.0001 0.0004 180.0 -179.9993 0.0003 179.9886 0.0068 -0.0118 180.0065 179.9999 -0.0001 0.0 180.0 0.0 180.0 180.0 0.0 -180.0 0.0001 0.0 -179.9999 180.0 -60.3289 60.3289 61.355 -178.9739 -58.3162 -61.3548 58.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.389176 0.000000 2.257498 7.607442 0.000000 4.024315 5.550975 4.836511 0.000000 4.765161 3.640808 4.344247 2.466450 0.000000 4.881083 4.159018 5.100223 1.392248 1.425430 0.000000 3.625522 4.838055 2.916927 2.835396 1.431159 2.445948 0.000000 2.344915 6.044931 2.422050 2.427971 2.423064 2.769810 1.376892 0.000000 6.076963 2.336201 5.306003 3.750583 1.421959 2.461647 2.501970 3.740623 0.000000 6.270086 3.676496 6.522446 2.424047 2.477460 1.436671 3.768029 4.206372 2.845305 0.000000 2.700146 6.311732 3.687198 1.325296 2.785671 2.336805 2.433896 1.440749 4.205980 3.634017 0.000000 7.168810 1.373352 6.619884 4.177865 2.408447 2.786171 3.738914 4.830361 1.380276 2.415586 4.973204 0.000000 7.274232 2.443858 7.166386 3.678524 2.833387 2.430882 4.263131 5.043407 2.468154 1.369358 4.766031 1.431682 0.000000 1.373293 7.308508 1.211450 3.768093 3.783870 4.249953 2.470753 1.480525 4.972626 5.686289 2.541054 6.175928 6.500504 0.000000 1.473701 9.711989 2.682967 5.492030 6.131430 6.343241 4.882746 3.717725 7.379622 7.740295 4.170090 8.539346 8.719808 2.422852 0.000000 2.347419 10.706018 4.141872 5.925554 7.068120 7.004652 5.972329 4.668179 8.408744 8.313847 4.684374 9.454776 9.433748 3.640983 1.512327 0.000000 4.031136 4.988030 2.654854 3.930742 2.191454 3.443522 1.095349 2.156214 2.750388 4.661886 3.439827 4.118824 4.929036 2.695993 5.067070 6.336730 0.000000 6.371592 2.557469 5.214405 4.647769 2.188784 3.454162 2.762171 4.127974 1.088553 3.933652 4.885169 2.150634 3.453528 5.132876 7.551226 8.718096 2.559891 0.000000 6.638917 4.593106 7.209436 2.617110 3.453842 2.176987 4.621732 4.810371 3.938357 1.093539 3.938841 3.426321 2.156864 6.259346 8.108444 8.496110 5.593393 5.026837 0.000000 2.333329 7.392293 3.967174 2.083924 3.886910 3.333661 3.423288 2.199594 5.307153 4.507261 1.101255 6.042858 5.730376 2.755775 3.692345 3.886841 4.342958 5.972793 4.610805 0.000000 8.306521 2.689460 8.253770 4.567545 3.920592 3.429902 5.350751 6.108759 3.436635 2.145984 5.738396 2.184035 1.087811 7.573495 9.762089 10.421932 5.997057 4.329109 2.511452 6.648292 0.000000 2.090492 9.856499 2.635929 5.956310 6.362553 6.700672 5.060439 4.031814 7.533491 8.108724 4.651240 8.740142 9.016209 2.674775 1.103616 2.202588 5.105944 7.613511 8.540429 4.290217 10.070934 0.000000 2.090483 9.856528 2.636071 5.956562 6.362633 6.700849 5.060470 4.031929 7.533519 8.108916 4.651486 8.740209 9.016350 2.674808 1.103615 2.202586 5.105874 7.613471 8.540673 4.290539 10.071088 1.807825 0.000000 3.334337 11.723360 4.833302 7.021530 8.095148 8.085823 6.942342 5.678563 9.409950 9.405456 5.773334 10.493391 10.512240 4.533773 2.165491 1.096953 7.213389 9.660423 9.592798 4.982964 11.508003 2.585588 2.585582 0.000000 2.594731 10.671962 4.551519 5.712371 7.052294 6.859673 6.064139 4.733711 8.419328 8.107295 4.552280 9.391624 9.273756 3.903619 2.171062 1.099053 6.530362 8.805634 8.211920 3.674543 10.227341 3.113963 2.551349 1.775353 0.000000 2.594745 10.671946 4.551444 5.712125 7.052234 6.859515 6.064124 4.733625 8.419314 8.107118 4.552044 9.391574 9.273633 3.903604 2.171064 1.099053 6.530425 8.805677 8.211683 3.674186 10.227204 2.551351 3.113962 1.775352 1.763101 0.000000 9.140716 0.988718 8.497154 6.009505 4.377191 4.643154 5.666972 6.800242 3.191797 3.866707 6.909638 1.972935 2.508584 8.124892 10.503331 11.427054 5.908397 3.534223 4.618156 7.959585 2.327791 10.679385 10.679439 12.466284 11.349668 11.349629 0.000000 1.6862245 0.2288172 0.2019947 -9.98267 -9.95698 -9.94739 -9.93923 -9.93291 -9.93089 -9.92935 -9.92759 -9.92108 -9.91268 -9.89300 -1.02948 -0.99637 -0.94579 -0.87721 -0.78995 -0.75736 -0.71878 -0.69554 -0.69006 -0.62070 -0.59429 -0.57685 -0.55976 -0.53710 -0.51131 -0.48671 -0.47600 -0.46529 -0.44534 -0.41367 -0.40903 -0.40115 -0.39622 -0.39555 -0.38314 -0.38274 -0.35932 -0.35588 -0.35523 -0.34988 -0.33469 -0.32252 -0.31202 -0.30564 -0.28974 -0.28461 -0.25993 -0.23634 -0.23554 -0.20486 -0.20406 -0.09947 -0.06628 -0.03231 -0.00900 0.02061 0.06304 0.06338 0.08594 0.09050 0.10527 0.10660 0.12395 0.13729 0.14303 0.15355 0.15617 0.16034 0.16980 0.18141 0.18236 0.19369 0.19758 0.20883 0.21242 0.21906 0.23551 0.23748 0.25507 0.25886 0.25922 0.27193 0.28009 0.28930 0.28999 0.29527 0.30173 0.30823 0.31742 0.32943 0.34129 0.34433 0.34729 0.34917 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80654 -18.80116 -18.75988 -14.00177 -10.02781 -9.98267 -9.95698 -9.94739 -9.93923 -9.93291 -9.93089 -9.92935 -9.92759 -9.92108 -9.91268 -9.89300 -1.02948 -0.99637 -0.94579 -0.87721 -0.78995 -0.75736 -0.71878 -0.69554 -0.69006 -0.62070 -0.59429 -0.57685 -0.55976 -0.53710 -0.51131 -0.48671 -0.47600 -0.46529 -0.44534 -0.41367 -0.40903 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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 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 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 1.13235 0.85930 0.94810 0.89003 0.99028 1.19473 1.25476 0.16036 0.37445 0.46980 1.13226 0.85947 0.94692 0.89022 0.98226 1.17853 1.31174 0.19013 0.40512 0.52413 1.13244 0.85923 0.97139 0.84206 1.29928 1.09098 1.02287 0.42396 0.21343 0.37095 1.15975 0.83027 0.88708 0.75574 0.93633 1.17078 0.81996 -0.13392 0.28749 0.28372 1.17432 0.81386 0.75793 0.38030 0.93159 0.92312 0.77273 -0.12917 -0.30479 0.21711 1.17434 0.81387 0.76164 0.40765 0.89471 0.90534 0.79342 0.00640 0.10880 0.21898 1.17437 0.81386 0.75425 0.59027 0.92783 0.96605 0.72318 0.04341 0.21319 0.20911 1.17429 0.81387 0.75400 0.44761 0.90919 0.92752 0.79891 -0.09813 -0.19969 0.24009 1.17426 0.81403 0.74499 0.56166 0.90753 0.94675 0.80459 0.13771 0.20044 0.24551 1.17439 0.81399 0.75801 0.52654 0.91614 0.95703 0.74195 0.01636 0.14711 0.21555 1.17439 0.81398 0.76411 0.56687 0.92884 0.91990 0.74167 0.17764 0.19077 0.20477 1.17443 0.81396 0.77863 0.30491 0.83813 0.90306 0.80641 -0.03762 -0.08589 0.19537 1.17431 0.81409 0.74796 0.54534 0.95014 0.90063 0.79582 0.16338 0.03029 0.26688 1.17449 0.81378 0.80381 0.19748 0.89610 0.85470 0.74961 0.07239 0.09790 0.16203 1.17442 0.81420 0.75282 0.59282 0.67926 0.92605 0.97988 0.02135 0.08167 0.20309 1.17419 0.81434 0.72697 0.67629 0.91443 0.88048 0.93823 0.18795 0.14271 0.22805 0.51020 0.20828 0.51199 0.21878 0.51116 0.22323 0.50934 0.21418 0.51657 0.25165 0.51349 0.25700 0.51349 0.25701 0.51085 0.27506 0.51027 0.25688 0.51027 0.25689 0.48347 0.15664 1.4537 -1.0806 -0.0004 1.8113 -56.6008 -100.9791 -94.4581 -1.8069 0.0034 -0.0020 27.4119 -16.9664 -10.4454 -1.8069 0.0034 -0.0020 78.7285 -2.5060 0.0617 20.4708 -51.4641 0.0154 -3.2609 3.2172 0.0184 0.0031 -4145.6680 -888.2814 -108.4781 -146.9256 -0.1014 9.1860 -0.0119 -0.2003 -0.0013 -1165.3065 -985.9096 -164.8928 -0.0132 -0.0603 -3.5203 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:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.524900 0.000000 2.332678 7.618260 0.000000 4.125763 5.637273 4.888045 0.000000 4.837913 3.707839 4.320284 2.497191 0.000000 4.964271 4.246155 5.111680 1.391521 1.452550 0.000000 3.683493 4.903675 2.891536 2.863364 1.430073 2.461426 0.000000 2.392188 6.135867 2.440290 2.453507 2.446455 2.788625 1.400277 0.000000 6.150389 2.393788 5.268718 3.782418 1.427645 2.492524 2.509914 3.772458 0.000000 6.353551 3.743157 6.519225 2.422655 2.480962 1.429286 3.767006 4.217911 2.852539 0.000000 2.782740 6.397670 3.734054 1.344105 2.805251 2.342474 2.447584 1.440341 4.231033 3.641722 0.000000 7.277774 1.403039 6.611664 4.234300 2.442884 2.843359 3.770937 4.888165 1.397459 2.452724 5.027951 0.000000 7.369436 2.477748 7.154420 3.704860 2.840709 2.453439 4.269477 5.072734 2.463292 1.395287 4.795312 1.434506 0.000000 1.395609 7.390941 1.257123 3.813761 3.804487 4.279306 2.487291 1.490730 4.997202 5.708582 2.567711 6.228805 6.533419 0.000000 1.495453 9.834466 2.751175 5.619322 6.200981 6.439604 4.933963 3.772771 7.441997 7.839180 4.277301 8.641555 8.820615 2.451832 0.000000 2.423357 10.938403 4.241163 6.173701 7.239738 7.216573 6.105854 4.802757 8.570582 8.542304 4.900999 9.670444 9.662073 3.721420 1.525052 0.000000 4.042383 5.075077 2.565432 3.958690 2.205219 3.471690 1.095703 2.159557 2.782682 4.676887 3.442368 4.169786 4.953151 2.675455 5.057727 6.394968 0.000000 6.439202 2.599588 5.164379 4.688108 2.199443 3.491567 2.777124 4.166784 1.094437 3.946786 4.916560 2.157713 3.451037 5.158446 7.598094 8.852370 2.601162 0.000000 6.734399 4.649880 7.225548 2.613201 3.462166 2.167319 4.626519 4.825524 3.946106 1.093775 3.952083 3.456763 2.177875 6.290633 8.229321 8.756565 5.610348 5.040439 0.000000 2.431122 7.469411 4.047359 2.083464 3.899292 3.326544 3.435105 2.195456 5.324849 4.504533 1.094042 6.088781 5.750878 2.791935 3.835822 4.150186 4.341516 5.998509 4.614030 0.000000 8.406759 2.726468 8.251812 4.586410 3.938625 3.449630 5.367500 6.143036 3.450350 2.165353 5.766793 2.196955 1.098024 7.613339 9.871118 10.661156 6.035759 4.346054 2.519226 6.665497 0.000000 2.119177 9.958028 2.690371 6.078161 6.418584 6.788236 5.100739 4.083715 7.579019 8.196166 4.754175 8.824011 9.101331 2.703835 1.105024 2.201771 5.082987 7.641151 8.651422 4.430716 10.165365 0.000000 2.119180 9.957756 2.690215 6.078077 6.418381 6.788081 5.100549 4.083611 7.578774 8.195998 4.754128 8.823766 9.101120 2.703813 1.105024 2.201770 5.082766 7.640882 8.651285 4.430762 10.165152 1.789248 0.000000 3.395802 11.912706 4.882166 7.268921 8.233316 8.283206 7.036471 5.786999 9.529640 9.624690 5.983480 10.673575 10.720515 4.582741 2.164121 1.105250 7.218324 9.741102 9.857632 5.254418 11.731861 2.550710 2.550707 0.000000 2.677771 10.959229 4.664533 6.005582 7.270136 7.119299 6.235062 4.898432 8.630007 8.389568 4.806873 9.661068 9.558190 4.000491 2.178495 1.103238 6.624979 8.986917 8.527275 3.972371 10.523251 3.115217 2.549698 1.790645 0.000000 2.677773 10.959482 4.664628 6.005672 7.270320 7.119451 6.235222 4.898524 8.630228 8.389737 4.806923 9.661297 9.558396 4.000510 2.178497 1.103238 6.625153 8.987151 8.527418 3.972323 10.523462 2.549701 3.115217 1.790645 1.790478 0.000000 9.265008 0.989202 8.501437 6.073443 4.427914 4.708720 5.718013 6.874299 3.234710 3.918179 6.976812 1.988257 2.532291 8.194530 10.619393 11.658625 5.984389 3.571304 4.658500 8.016890 2.356342 10.775897 10.775630 12.660744 11.637437 11.637690 0.000000 1.6619844 0.2221086 0.1964168 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= 176 176 176 177 177 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 36415 LenC2= 6114 LenP2D= 20430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.03D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.102209196865 -743.188290903761 -0.086081706896 -743.250549600266 -0.062258696505 -742.818738206112 0.431811394154 -743.325255324015 -0.506517117903 -743.363114554706 -0.037859230691 -743.364477224316 -0.001362669610 -743.364512351441 -0.000035127125 -743.364521946793 -0.000009595352 -743.364526434759 -0.000004487966 -743.364495979454 0.000030455305 -743.364496093136 -0.000000113682 -743.364496140459 -0.000000047323 -743.364496218639 -0.000000078181 -743.364496227639 -0.000000008999 -743.364496228219 -0.000000000580 -743.364496228248 -0.000000000029 -743.364496228243 0.000000000005 -743.364496228 18 7.405417260931e+02 -3.743461733965e+03 1.255737706187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71911091e-01 -4.25156481e-01 -1.62683572e-04 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 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 -0.001378496 -0.017257889 -0.000013536 0.022478667 0.011204122 0.000000278 -0.006489951 0.069375412 0.000008074 0.012890163 -0.011897661 0.000002157 -0.001106027 0.013435775 0.000000135 -0.000794933 -0.018932440 0.000001187 0.014607034 0.008792073 0.000000793 -0.010372204 -0.007071383 -0.000011060 -0.012895660 -0.001042168 -0.000000575 -0.020246607 -0.010478093 -0.000000442 -0.012328773 0.003091033 -0.000002798 0.002765547 -0.005292012 0.000000671 0.008378791 0.012357403 -0.000000684 0.012598694 -0.049218525 0.000016493 0.001542997 -0.001710289 -0.000001392 -0.007948571 -0.005161879 -0.000001752 -0.002014893 0.000082433 0.000000033 0.001567216 0.003353655 -0.000000083 -0.001475742 -0.000011207 -0.000000137 0.004665590 0.002571410 0.000000512 0.005856604 -0.003076364 0.000000636 -0.003670819 0.001845741 -0.001042908 -0.003672443 0.001845632 0.001043510 -0.005312315 0.001775839 0.000000285 0.001145007 0.000404303 -0.003840366 0.001145230 0.000402837 0.003840944 0.000065894 0.000612241 0.000000025 0.069375412 0.011684212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.373181663287 -743.373237392535 -0.000055729249 -743.373230624327 0.000006768208 -743.373228703019 0.000001921308 -743.373231030414 -0.000002327395 -743.373231016064 0.000000014350 -743.373231054497 -0.000000038433 -743.373231056383 -0.000000001886 -743.373231056684 -0.000000000301 -743.373231056738 -0.000000000054 -743.373231056735 0.000000000003 -743.373231057 11 7.398727318358e+02 -3.719174583645e+03 1.244001175015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808678 -18.808176 -18.761590 -14.006388 -10.033060 -9.987080 -9.959979 -9.951406 -9.943205 -9.938056 -9.936808 -9.932898 -9.932538 -9.924053 -9.919041 -9.898368 -1.009145 -0.986838 -0.931206 -0.874030 -0.786329 -0.754637 -0.714685 -0.693346 -0.689487 -0.619583 -0.593023 -0.577138 -0.557376 -0.536607 -0.510244 -0.485951 -0.471825 -0.464474 -0.438928 -0.413491 -0.408533 -0.398326 -0.396943 -0.391835 -0.383567 -0.377277 -0.357206 -0.356615 -0.351588 -0.351536 -0.334482 -0.323628 -0.314017 -0.305966 -0.287418 -0.284763 -0.259246 -0.235038 -0.234672 -0.208734 -0.207191 -0.105671 -0.072653 -0.035142 -0.017150 0.019361 0.051042 0.054521 0.081739 0.086075 0.103543 0.106166 0.117705 0.135023 0.141081 0.144957 0.151304 0.159756 0.160669 0.172106 0.177833 0.186460 0.191258 0.198085 0.208410 0.211204 0.230374 0.236858 0.245303 0.257966 0.259068 0.267933 0.273517 0.285132 0.288696 0.289404 0.294903 0.306957 0.313405 0.320331 0.340222 0.342394 0.345787 0.348873 0.354780 0.360092 0.372203 0.382232 0.389243 0.392736 0.399097 0.403886 0.416760 0.430520 0.440807 0.451785 0.465527 0.466470 0.473432 0.478906 0.504572 0.513872 0.517395 0.544418 0.551562 0.616588 0.624523 0.634910 0.658266 0.663637 0.682399 0.684003 0.691538 0.720978 0.725141 0.735241 0.746091 0.784091 0.804686 0.835978 0.844017 0.860891 0.876976 0.889845 0.903960 0.942362 0.952366 0.966893 0.978300 0.995286 1.013967 1.049135 1.056813 1.061658 1.073440 1.076891 1.099481 1.106621 1.134404 1.161039 1.214502 1.252950 1.293299 1.309519 1.384415 1.412543 1.480960 1.669463 1.716537 1.753029 22.250300 22.424578 22.487059 22.501389 22.550599 22.583709 22.609590 22.627455 22.651234 22.697136 22.738323 22.768003 31.549465 41.503846 41.512365 41.553730 29.115612 29.116843 29.117115 22.045863 15.955908 15.956914 15.959732 15.953859 15.954018 15.953498 15.952902 15.953086 15.954696 15.954220 15.953416 15.956555 2.480935 2.581423 2.807035 1.810469 1.630862 1.685587 1.586233 1.642479 1.772126 1.614610 1.729195 1.622046 1.445136 1.749817 1.709175 1.345727 1.531868 1.552132 1.139267 1.612787 1.544229 1.390164 1.981954 1.108456 1.525295 1.302709 1.496057 1.406284 1.438397 1.443927 1.773420 1.217657 1.927385 2.084838 1.503040 1.263837 2.251416 1.404251 2.426876 1.940696 1.602334 1.666403 1.779987 1.536588 1.975404 1.486632 2.256222 1.954412 1.422490 1.276668 1.177432 1.165772 1.871905 1.425177 1.655602 1.483569 1.497302 1.640458 1.119667 1.460624 1.679038 1.191957 1.636570 1.944366 1.381983 1.423556 1.847415 1.191476 1.766251 1.030554 1.193490 1.446858 1.695086 1.540132 1.243701 1.327345 1.960325 1.385738 1.712924 1.948291 1.491537 1.325198 1.415266 1.856112 2.026428 2.234557 2.133685 1.435498 2.130552 2.620341 1.436184 2.227585 2.214421 2.214388 2.527399 1.583920 2.749681 1.746291 2.290015 1.519222 2.407368 2.057883 1.510243 2.698559 2.708278 2.262178 3.249608 2.945315 2.023412 2.180503 2.376531 2.631812 2.523341 2.666970 2.440577 2.286214 2.282205 2.358428 2.294234 2.736890 2.800571 2.993272 2.927976 2.579938 2.833152 2.978489 2.996893 2.728302 2.865671 2.714551 2.908420 2.819818 2.711169 2.461697 2.717866 2.645921 2.911927 2.996478 2.921830 2.669162 2.805003 2.773963 2.832059 2.847392 2.904656 2.870964 4.046437 5.048837 5.051903 5.403297 57.411209 57.411254 57.405906 57.408948 57.400873 57.404196 57.387459 57.395495 57.395834 57.399882 57.393089 57.382119 80.067213 105.845808 105.848679 105.840168 7.398727318358D+02 PT1001.600S 2018-01-26T01:49:28.000+01:00 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 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 -0.274153 -0.420791 -0.226596 0.002790 0.463011 -0.085153 -0.415514 0.232326 -0.537466 -0.267068 -0.482945 0.308598 -0.388850 0.177704 -0.225569 -0.683640 0.281522 0.269238 0.265619 0.276477 0.231779 0.229503 0.229498 0.214090 0.232848 0.232845 0.359897 0.00000 -9.98708 -9.95998 -9.95141 -9.94321 -9.93806 -9.93681 -9.93290 -9.93254 -9.92405 -9.91904 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178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80868 -18.80818 -18.76159 -14.00639 -10.03306 -9.98708 -9.95998 -9.95141 -9.94321 -9.93806 -9.93681 -9.93290 -9.93254 -9.92405 -9.91904 -9.89837 -1.00914 -0.98684 -0.93121 -0.87403 -0.78633 -0.75464 -0.71469 -0.69335 -0.68949 -0.61958 -0.59302 -0.57714 -0.55738 -0.53661 -0.51024 -0.48595 -0.47183 -0.46447 -0.43893 -0.41349 -0.40853 -0.39833 -0.39694 -0.39183 -0.38357 -0.37728 -0.35721 -0.35661 -0.35159 -0.35154 -0.33448 -0.32363 -0.31402 -0.30597 -0.28742 -0.28476 -0.25925 -0.23504 -0.23467 -0.20873 -0.20719 -0.10567 -0.07265 -0.03514 -0.01715 0.01936 0.05104 0.05452 0.08174 0.08608 0.10354 0.10617 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 1.13241 0.85926 0.95086 0.90225 0.98053 1.17931 1.25365 0.17090 0.38178 0.46972 1.13231 0.85944 0.94898 0.89894 0.97495 1.16573 1.31387 0.19876 0.40479 0.52921 1.13253 0.85916 0.97499 0.86236 1.30253 1.05211 1.02006 0.44485 0.22364 0.38412 1.15980 0.83023 0.88966 0.76945 0.93030 1.15935 0.82076 -0.11783 0.28240 0.28568 1.17434 0.81387 0.75685 0.40050 0.92712 0.91421 0.77161 -0.13225 -0.30645 0.21854 1.17437 0.81387 0.76273 0.40929 0.89870 0.89716 0.78661 -0.00548 0.11506 0.22018 1.17440 0.81387 0.75522 0.59888 0.92143 0.96575 0.71547 0.03562 0.21272 0.20970 1.17432 0.81390 0.75280 0.46037 0.89866 0.92287 0.79730 -0.10997 -0.19328 0.24353 1.17429 0.81405 0.74537 0.57372 0.90059 0.94459 0.79651 0.13029 0.19417 0.24743 1.17441 0.81400 0.75757 0.53779 0.91015 0.95428 0.74168 0.02197 0.14315 0.22039 1.17441 0.81400 0.76475 0.56256 0.92150 0.92242 0.73814 0.18100 0.18794 0.20873 1.17447 0.81399 0.77571 0.32760 0.83237 0.89059 0.80264 -0.03419 -0.07577 0.20035 1.17435 0.81411 0.74757 0.55827 0.94099 0.89614 0.78782 0.16507 0.01877 0.26964 1.17459 0.81381 0.80213 0.25023 0.87701 0.84135 0.73513 0.06444 0.08776 0.17344 1.17444 0.81421 0.75109 0.59956 0.67857 0.91491 0.97941 0.02289 0.08974 0.19851 1.17421 0.81436 0.72599 0.68349 0.90023 0.88429 0.93673 0.17334 0.14986 0.23047 0.50886 0.20517 0.50955 0.22497 0.51086 0.22459 0.51282 0.21006 0.51243 0.26164 0.51271 0.25631 0.51271 0.25631 0.50715 0.27957 0.50863 0.25999 0.50863 0.25999 0.48383 0.15651 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 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 -0.280672 -0.426960 -0.256350 -0.009798 0.461662 -0.072495 -0.403050 0.239477 -0.521012 -0.275395 -0.475436 0.292241 -0.372737 0.180101 -0.223344 -0.672976 0.285976 0.265484 0.264549 0.277126 0.225932 0.230985 0.230989 0.213286 0.231381 0.231380 0.359655 0.00000 4.62744945e-01 -4.34425433e-01 -6.71587884e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1762 -1.1042 -0.0002 1.6133 -54.9193 -101.6759 -94.9351 -2.0213 0.0024 0.0003 28.9242 -17.8325 -11.0917 -2.0213 0.0024 0.0003 62.1400 1.7613 0.0556 16.8443 -48.0345 0.0062 -5.3372 4.1777 0.0204 -0.0010 -4195.3115 -902.2384 -109.4998 -176.0190 -0.0995 -11.2506 0.0032 -0.1894 0.0023 -1203.4632 -1019.3313 -167.1502 0.0035 -0.0683 -7.2726 0 -743.3732311 4.753E-9 5.714E-5 21.5044017,-13.2580087,-8.246393,-1.5028219,0.0017549,0.0002464 C01 [X(C12H11N1O3)] 0.4627449 -0.4344254 -0.0000672 @ 0.000150554 0.000110161 0.000010922 0.000004656 -0.000065465 0.000000041 0.000045252 -0.000108518 0.000014143 0.000046782 0.000034532 -0.000000881 0.000006925 -0.000044364 -0.000001165 -0.000061543 0.000008302 -0.000000117 -0.000041402 -0.000039886 0.000001797 0.000124691 0.000015991 0.000010330 0.000021938 0.000023214 -0.000000147 0.000042667 -0.000003981 0.000000290 0.000004704 -0.000104565 0.000001817 0.000042148 0.000104289 0.000000147 0.000000744 -0.000094288 -0.000000001 -0.000341501 0.000073215 -0.000037286 -0.000019162 -0.000014499 0.000000585 -0.000002424 0.000120461 0.000000240 0.000015102 0.000008432 0.000000019 -0.000003974 0.000010887 -0.000000084 -0.000024276 -0.000007562 -0.000000021 0.000015002 0.000022750 -0.000000313 0.000018700 0.000013528 -0.000000051 -0.000003044 -0.000007133 0.000006761 -0.000002023 -0.000006991 -0.000006876 -0.000009469 -0.000029446 -0.000000068 0.000008661 -0.000023988 -0.000021408 0.000008590 -0.000024028 0.000021338 -0.000048295 0.000028952 -0.000000011 206.1332999999999 AuxInfo=1/0/N:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247524 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10265.inp" -scrdir="/scratch/" chk=000247524-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 000247524 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 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 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 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 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| 0.000351 0.000059 0.002044 0.000667 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.482959e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.9274887367 182 428 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.524900 0.000000 2.332678 7.618259 0.000000 4.125763 5.637273 4.888044 0.000000 4.837913 3.707839 4.320284 2.497191 0.000000 4.964272 4.246155 5.111680 1.391521 1.452550 0.000000 3.683493 4.903675 2.891536 2.863364 1.430073 2.461426 0.000000 2.392189 6.135867 2.440290 2.453506 2.446455 2.788625 1.400276 0.000000 6.150389 2.393788 5.268717 3.782418 1.427645 2.492523 2.509914 3.772458 0.000000 6.353552 3.743156 6.519226 2.422656 2.480962 1.429286 3.767007 4.217911 2.852539 0.000000 2.782741 6.397670 3.734053 1.344104 2.805251 2.342474 2.447584 1.440341 4.231033 3.641722 0.000000 7.277774 1.403038 6.611663 4.234300 2.442884 2.843359 3.770937 4.888164 1.397459 2.452725 5.027951 0.000000 7.369436 2.477748 7.154419 3.704860 2.840709 2.453438 4.269477 5.072733 2.463291 1.395286 4.795311 1.434506 0.000000 1.395609 7.390942 1.257122 3.813760 3.804487 4.279307 2.487290 1.490731 4.997201 5.708583 2.567711 6.228805 6.533419 0.000000 1.495453 9.834466 2.751174 5.619321 6.200980 6.439603 4.933963 3.772771 7.441997 7.839180 4.277301 8.641555 8.820615 2.451831 0.000000 2.423356 10.938403 4.241163 6.173700 7.239738 7.216573 6.105853 4.802757 8.570581 8.542304 4.900999 9.670444 9.662073 3.721420 1.525052 0.000000 4.042384 5.075077 2.565432 3.958689 2.205219 3.471691 1.095703 2.159557 2.782682 4.676888 3.442368 4.169786 4.953151 2.675455 5.057727 6.394968 0.000000 6.439203 2.599588 5.164379 4.688108 2.199444 3.491567 2.777125 4.166784 1.094437 3.946787 4.916560 2.157712 3.451037 5.158446 7.598095 8.852370 2.601162 0.000000 6.734399 4.649880 7.225548 2.613202 3.462166 2.167319 4.626520 4.825524 3.946106 1.093775 3.952083 3.456764 2.177875 6.290634 8.229321 8.756565 5.610348 5.040440 0.000000 2.431122 7.469411 4.047359 2.083464 3.899292 3.326544 3.435105 2.195455 5.324849 4.504533 1.094042 6.088781 5.750878 2.791935 3.835822 4.150186 4.341516 5.998509 4.614030 0.000000 8.406759 2.726467 8.251812 4.586410 3.938625 3.449630 5.367500 6.143035 3.450349 2.165352 5.766792 2.196955 1.098024 7.613338 9.871117 10.661156 6.035759 4.346053 2.519226 6.665496 0.000000 2.119177 9.958028 2.690372 6.078161 6.418584 6.788237 5.100739 4.083716 7.579019 8.196167 4.754175 8.824011 9.101331 2.703835 1.105024 2.201771 5.082987 7.641152 8.651423 4.430716 10.165365 0.000000 2.119180 9.957756 2.690215 6.078077 6.418381 6.788082 5.100549 4.083612 7.578774 8.195999 4.754129 8.823766 9.101120 2.703813 1.105025 2.201770 5.082767 7.640883 8.651286 4.430763 10.165153 1.789248 0.000000 3.395802 11.912706 4.882166 7.268921 8.233315 8.283206 7.036471 5.787000 9.529640 9.624691 5.983480 10.673575 10.720514 4.582741 2.164121 1.105251 7.218324 9.741102 9.857632 5.254418 11.731860 2.550710 2.550707 0.000000 2.677771 10.959229 4.664533 6.005581 7.270136 7.119299 6.235061 4.898433 8.630007 8.389569 4.806873 9.661068 9.558190 4.000491 2.178495 1.103238 6.624980 8.986917 8.527276 3.972370 10.523251 3.115217 2.549698 1.790645 0.000000 2.677772 10.959481 4.664627 6.005671 7.270319 7.119451 6.235221 4.898523 8.630227 8.389737 4.806923 9.661297 9.558395 4.000510 2.178496 1.103237 6.625153 8.987150 8.527418 3.972322 10.523461 2.549700 3.115217 1.790645 1.790478 0.000000 9.265008 0.989201 8.501436 6.073442 4.427913 4.708720 5.718013 6.874298 3.234710 3.918179 6.976811 1.988257 2.532291 8.194529 10.619393 11.658624 5.984389 3.571304 4.658500 8.016889 2.356341 10.775897 10.775630 12.660744 11.637437 11.637689 0.000000 C12H11NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,10,7,9,11,5,8,12,6,14,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s5;s6;s4s8;s2s9;s10s12;s1s3s8;s1;s15;s7;s9;s10;s11;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6619846 0.2221086 0.1964168 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= 7021 NPrTT= 36415 LenC2= 6114 LenP2D= 20430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.03D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.115063911109 -743.193013297244 -0.077949386135 -743.224928070898 -0.031914773655 -742.910038456139 0.314889614760 -743.349158987053 -0.439120530915 -743.371220567677 -0.022061580623 -743.373187380301 -0.001966812624 -743.373240378342 -0.000052998041 -743.373250042198 -0.000009663856 -743.373252205805 -0.000002163606 -743.373231787141 0.000020418663 -743.373231641525 0.000000145617 -743.373231962927 -0.000000321402 -743.373232019575 -0.000000056648 -743.373232032662 -0.000000013086 -743.373232032992 -0.000000000331 -743.373232033043 -0.000000000050 -743.373232033046 -0.000000000003 -743.373232033 18 7.398727095154e+02 -3.719174609358e+03 1.244001179072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741829. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 7.17D+02 1.86D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 1.70D+02 2.52D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.04D+00 1.44D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 8.28D-04 3.19D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.32D-07 3.63D-05. 14 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 1.76D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 2.28D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.239 -0.509 143.418 -0.009 -0.002 66.755 500.377 -7.633 336.428 -0.011 -0.008 101.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.400S 2018-01-26T01:54:51.000+01:00 -18.80868 -18.80818 -18.76159 -14.00639 -10.03306 -9.98708 -9.95998 -9.95141 -9.94321 -9.93806 -9.93681 -9.93290 -9.93254 -9.92405 -9.91904 -9.89837 -1.00914 -0.98684 -0.93121 -0.87403 -0.78633 -0.75464 -0.71469 -0.69335 -0.68949 -0.61958 -0.59302 -0.57714 -0.55738 -0.53661 -0.51024 -0.48595 -0.47183 -0.46447 -0.43893 -0.41349 -0.40853 -0.39833 -0.39694 -0.39184 -0.38357 -0.37728 -0.35721 -0.35661 -0.35159 -0.35154 -0.33448 -0.32363 -0.31402 -0.30597 -0.28742 -0.28476 -0.25925 -0.23504 -0.23467 -0.20873 -0.20719 -0.10567 -0.07265 -0.03514 -0.01715 0.01936 0.05104 0.05452 0.08174 0.08608 0.10354 0.10617 0.11771 0.13502 0.14108 0.14496 0.15130 0.15976 0.16067 0.17211 0.17783 0.18646 0.19126 0.19808 0.20841 0.21120 0.23037 0.23686 0.24530 0.25797 0.25907 0.26793 0.27352 0.28513 0.28870 0.28941 0.29490 0.30696 0.31340 0.32033 0.34022 0.34239 0.34579 0.34886 0.35478 0.36009 0.37220 0.38223 0.38924 0.39273 0.39909 0.40388 0.41676 0.43051 0.44081 0.45178 0.46552 0.46647 0.47343 0.47890 0.50457 0.51387 0.51739 0.54442 0.55156 0.61659 0.62452 0.63491 0.65827 0.66364 0.68239 0.68400 0.69153 0.72098 0.72514 0.73524 0.74609 0.78409 0.80468 0.83598 0.84402 0.86089 0.87697 0.88984 0.90396 0.94236 0.95237 0.96690 0.97830 0.99529 1.01397 1.04914 1.05682 1.06166 1.07344 1.07689 1.09949 1.10662 1.13441 1.16104 1.21451 1.25295 1.29330 1.30952 1.38442 1.41254 1.48096 1.66946 1.71654 1.75302 22.25030 22.42458 22.48706 22.50139 22.55060 22.58371 22.60959 22.62745 22.65123 22.69713 22.73832 22.76800 31.54946 41.50385 41.51236 41.55373 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 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 -0.280668 -0.426962 -0.256347 -0.009795 0.461649 -0.072504 -0.403040 0.239443 -0.521001 -0.275393 -0.475431 0.292270 -0.372755 0.180114 -0.223353 -0.672964 0.285978 0.265483 0.264549 0.277125 0.225932 0.230986 0.230990 0.213283 0.231379 0.231378 0.359654 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 -0.280668 -0.067308 -0.256347 -0.009795 0.461649 -0.072504 -0.117062 0.239443 -0.255519 -0.010844 -0.198305 0.292270 -0.146823 0.180114 0.238624 0.003075 0.00000 4.57010210e-01 4.40487690e-01 6.72844059e-05 2.71239401e+02 -5.09008231e-01 1.43417539e+02 -8.81970936e-03 -1.92836976e-03 6.67553704e+01 -20.9448 -3.6192 -0.0007 0.0008 0.0011 4.4169 13.7484 53.8401 76.1827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0442 53.5970 76.1642 80.6572 122.4335 134.8783 183.8555 236.5903 272.2805 272.7585 297.5663 303.0510 334.8761 356.8910 413.2020 423.3362 454.3158 477.0873 505.3534 551.5733 599.6879 619.5795 637.7579 721.3221 727.5549 751.2904 781.2429 785.2501 796.4171 829.3948 835.8537 872.0859 942.9301 944.1099 957.7732 959.3596 969.3496 1023.6495 1082.1188 1112.4551 1122.9633 1135.6092 1141.4442 1178.5828 1206.7502 1219.2136 1248.6592 1254.7583 1275.4660 1342.9823 1355.3656 1367.1634 1395.9451 1399.1677 1432.9342 1463.3355 1464.1410 1472.6884 1486.0208 1495.2287 1555.0902 1597.0643 1613.9159 1642.1463 2996.5965 3010.0459 3068.9618 3093.5558 3108.8596 3117.4052 3147.7741 3159.3318 3160.4417 3172.0480 3586.2041 2.8528 3.3833 5.9692 4.2966 3.9256 3.4947 5.6834 1.4622 3.0822 5.5643 4.9268 6.1192 1.1052 4.0527 5.5339 4.2615 6.2705 2.8816 5.0153 5.0466 7.2574 8.6363 2.9269 7.3104 5.3937 5.4092 2.1169 6.3170 1.1031 2.1344 4.0617 1.5465 1.4666 3.5266 4.8520 1.3948 1.4664 2.3862 3.5256 2.2432 1.6053 1.4688 1.3552 1.5047 2.6843 2.4026 1.1332 2.6376 1.8609 1.7501 1.5482 3.5193 3.1604 1.2692 4.5057 1.0403 4.1349 1.0684 1.0723 3.9750 7.4585 6.4240 10.9255 6.6192 1.0358 1.0580 1.1067 1.0985 1.1026 1.0900 1.0927 1.0925 1.0922 1.0953 1.0662 0.0001 0.0057 0.0204 0.0165 0.0347 0.0375 0.1132 0.0482 0.1346 0.2439 0.2570 0.3311 0.0730 0.3041 0.5567 0.4500 0.7626 0.3864 0.7546 0.9046 1.5377 1.9533 0.7014 2.2410 1.6822 1.7989 0.7613 2.2950 0.4122 0.8651 1.6719 0.6930 0.7683 1.8521 2.6224 0.7564 0.8118 1.4732 2.4324 1.6356 1.1927 1.1160 1.0403 1.2315 2.3031 2.1042 1.0410 2.4467 1.7836 1.8597 1.6757 3.8757 3.6286 1.4639 5.4509 1.3124 5.2225 1.3653 1.3951 5.2360 10.6270 9.6538 16.7669 10.5167 5.4798 5.6477 6.1415 6.1942 6.2788 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