Gaussian 09 GINC-KIMIK2027 CBGUSER 000255311 EM64L-G09RevD.01 13-Feb-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 288.1741999999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25080.inp" -scrdir="/scratch/" chk=000255311.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 000255311 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 22 5 6 5 6 11 12 8 21 22 13 15 21 14 16 22 13 17 14 18 23 24 19 25 20 26 19 27 20 28 29 30 31 32 1.2194 1.2194 1.2201 1.2201 1.4815 1.4815 1.3924 1.3071 1.3071 1.4033 1.4085 1.4773 1.4033 1.4084 1.4773 1.4009 1.4038 1.4009 1.4038 1.0968 1.0968 1.3979 1.096 1.3979 1.096 1.3955 1.0962 1.3955 1.0962 1.0917 1.0917 1.1057 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 3 2 2 4 8 7 13 13 15 14 14 16 5 5 13 6 6 14 9 9 11 10 10 12 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 7 7 9 8 8 10 5 5 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 11 11 4 12 12 21 22 15 21 21 16 22 22 13 17 17 14 18 18 11 23 23 12 24 24 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 9 31 31 10 32 32 125.0045 117.5251 117.4704 125.0055 117.5245 117.47 114.8885 114.8917 119.5192 118.5544 121.9265 119.5213 118.5491 121.9296 119.17 119.3463 121.4837 119.1691 119.3464 121.4845 119.2028 121.3358 119.4614 119.2008 121.3381 119.4611 120.5234 119.4332 120.0434 120.5229 119.4362 120.0409 118.8946 119.8694 121.236 118.8946 119.8701 121.2353 120.3763 119.846 119.7777 120.376 119.8448 119.7792 119.1537 125.2293 115.617 119.147 125.2368 115.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1 1 3 3 2 2 4 4 21 8 8 7 7 15 15 21 21 13 13 21 21 13 13 15 15 16 16 22 22 14 14 22 22 14 14 16 16 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 12 12 12 12 8 21 21 22 22 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 16 16 16 16 22 22 22 22 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 13 17 13 17 14 18 14 18 22 9 31 10 32 11 23 11 23 19 25 19 25 7 31 7 31 12 24 12 24 20 26 20 26 8 32 8 32 9 23 9 23 19 27 19 27 10 24 10 24 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 179.9381 -0.062 -0.0614 179.9385 179.9431 -0.057 -0.0691 179.9308 -179.9893 179.9986 0.0035 -179.9955 0.001 0.0004 179.9979 -179.9984 -0.0008 -0.0031 179.9968 179.9955 -0.0045 179.9816 -0.0229 -0.0171 179.9784 0.001 179.9984 -179.9978 -0.0003 -0.004 179.9957 179.9947 -0.0056 179.9464 -0.0504 -0.0523 179.9509 -179.9973 0.0051 0.0029 -179.9947 179.9969 -0.003 -0.0033 179.9968 -179.9969 0.0056 0.0032 -179.9943 179.9959 -0.0038 -0.0042 179.9961 0.0027 -179.997 -179.9972 0.003 0.003 -179.9965 -179.9967 0.0038 0.0005 -179.9998 -179.9997 0.0001 0.0011 -179.9995 -179.9992 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 8558 LenP2D= 27588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00613 0.00613 0.00613 0.01066 0.01067 0.01395 0.01632 0.01632 0.01703 0.01704 0.01724 0.01724 0.02016 0.02016 0.02048 0.02049 0.02057 0.02059 0.02062 0.02063 0.02095 0.02095 0.02112 0.02112 0.02133 0.02133 0.02921 0.02921 0.09781 0.14536 0.15690 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.17745 0.21997 0.22000 0.22000 0.22060 0.23448 0.23479 0.23506 0.24223 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25024 0.25153 0.26154 0.32121 0.33062 0.33093 0.34037 0.34062 0.34102 0.34110 0.34124 0.34137 0.34398 0.34617 0.34622 0.34881 0.35846 0.40999 0.41151 0.41686 0.41701 0.43958 0.44592 0.45085 0.45172 0.45679 0.45740 0.46052 0.46109 0.50378 0.64448 0.65266 0.73991 0.95349 0.95493 0.95649 RFO step: Lambda=-2.51346643D-06. 1 2 0.00152760 0.00000061 0.00000031 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.43781 2.43792 2.43893 2.43903 2.81118 2.81141 2.70793 2.49310 2.49310 2.67941 2.69558 2.77428 2.67941 2.69558 2.77428 2.66083 2.66609 2.66083 2.66609 2.06811 2.06810 2.66033 2.06817 2.66032 2.06817 2.67097 2.06550 2.67097 2.06550 2.06814 2.06814 2.08677 2.08677 2.16755 2.05782 2.05782 2.16714 2.05802 2.05802 1.94502 1.94502 2.08154 2.07766 2.12399 2.08154 2.07766 2.12398 2.07116 2.07485 2.13718 2.07118 2.07486 2.13715 2.07591 2.12354 2.08374 2.07592 2.12352 2.08374 2.10419 2.06408 2.11491 2.10418 2.06409 2.11492 2.06346 2.08664 2.13309 2.06347 2.08664 2.13307 2.10409 2.09329 2.08580 2.10410 2.09329 2.08579 2.11209 2.10557 2.06553 2.11209 2.10556 2.06553 -3.14159 0.00000 0.00016 -3.14144 -3.14147 0.00024 -0.00014 3.14158 3.14155 -3.14148 -0.00003 3.14146 0.00003 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14158 -3.14159 -0.00001 3.14154 0.00008 -0.00005 -3.14151 0.00003 -3.14158 -3.14155 0.00002 0.00001 -3.14159 3.14159 -0.00001 -3.14147 -0.00004 0.00014 3.14157 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 -3.14152 0.00009 -0.00006 3.14155 3.14151 -0.00011 0.00004 -3.14158 -0.00001 3.14159 3.14159 0.00000 -0.00002 3.14159 3.14157 0.00000 0.00002 -3.14158 -3.14157 0.00001 0.00000 3.14157 -3.14157 0.00001 0.00009 0.00004 0.00011 0.00006 0.00001 -0.00009 0.00034 -0.00020 -0.00020 0.00002 0.00016 0.00026 0.00001 0.00017 0.00027 0.00026 0.00024 0.00025 0.00023 0.00007 0.00007 0.00037 -0.00004 0.00038 -0.00004 0.00010 0.00003 0.00010 0.00003 0.00004 0.00004 -0.00006 -0.00006 -0.00005 0.00001 0.00004 0.00009 -0.00006 -0.00003 0.00028 0.00028 0.00000 -0.00009 0.00009 -0.00001 -0.00009 0.00009 0.00008 0.00010 -0.00018 0.00006 0.00009 -0.00016 0.00016 -0.00007 -0.00009 0.00015 -0.00007 -0.00009 -0.00007 0.00002 0.00005 -0.00006 0.00002 0.00005 0.00008 -0.00004 -0.00004 0.00007 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00021 -0.00015 -0.00006 0.00021 -0.00015 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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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 0.00011 0.00006 0.00013 0.00008 -0.00056 -0.00084 0.00097 -0.00026 -0.00027 -0.00008 0.00030 0.00072 -0.00009 0.00031 0.00072 0.00055 0.00051 0.00053 0.00049 0.00019 0.00021 0.00069 -0.00011 0.00071 -0.00011 0.00013 0.00009 0.00012 0.00010 0.00009 0.00009 -0.00020 -0.00020 -0.00040 0.00014 0.00026 0.00014 -0.00012 -0.00001 0.00105 0.00105 -0.00004 -0.00028 0.00033 -0.00005 -0.00028 0.00034 0.00036 0.00046 -0.00081 0.00031 0.00042 -0.00073 0.00066 -0.00025 -0.00040 0.00062 -0.00022 -0.00039 -0.00026 0.00008 0.00017 -0.00023 0.00007 0.00016 0.00039 -0.00020 -0.00019 0.00034 -0.00018 -0.00016 0.00006 0.00012 -0.00018 0.00005 0.00013 -0.00018 0.00077 -0.00057 -0.00020 0.00077 -0.00057 -0.00020 0.00113 0.00113 -0.00124 -0.00124 -0.00015 -0.00031 0.00025 0.00009 0.00002 -0.00028 0.00006 0.00033 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00016 -0.00017 0.00016 -0.00016 -0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00023 0.00018 -0.00025 0.00015 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00011 0.00008 0.00005 0.00010 0.00012 -0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00011 0.00006 0.00013 0.00008 -0.00050 -0.00078 0.00095 -0.00026 -0.00027 -0.00007 0.00030 0.00071 -0.00008 0.00031 0.00072 0.00055 0.00051 0.00053 0.00048 0.00019 0.00021 0.00070 -0.00011 0.00072 -0.00011 0.00014 0.00009 0.00013 0.00010 0.00010 0.00010 -0.00020 -0.00020 -0.00039 0.00014 0.00025 0.00015 -0.00013 -0.00002 0.00106 0.00106 -0.00004 -0.00029 0.00033 -0.00005 -0.00029 0.00034 0.00035 0.00045 -0.00080 0.00030 0.00041 -0.00071 0.00065 -0.00025 -0.00040 0.00061 -0.00022 -0.00039 -0.00026 0.00008 0.00018 -0.00023 0.00007 0.00017 0.00038 -0.00019 -0.00019 0.00033 -0.00018 -0.00016 0.00006 0.00012 -0.00018 0.00005 0.00013 -0.00018 0.00079 -0.00060 -0.00019 0.00078 -0.00060 -0.00019 0.00113 0.00113 -0.00124 -0.00124 -0.00010 -0.00025 0.00019 0.00004 0.00002 -0.00028 0.00006 0.00033 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00016 -0.00017 0.00016 -0.00016 -0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00023 0.00018 -0.00025 0.00015 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00011 0.00008 0.00005 0.00010 0.00012 -0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 2.43792 2.43798 2.43906 2.43911 2.81068 2.81062 2.70887 2.49283 2.49283 2.67933 2.69589 2.77499 2.67933 2.69589 2.77499 2.66138 2.66659 2.66136 2.66657 2.06830 2.06831 2.66103 2.06806 2.66104 2.06806 2.67110 2.06559 2.67110 2.06560 2.06824 2.06824 2.08657 2.08657 2.16716 2.05795 2.05807 2.16729 2.05789 2.05800 1.94607 1.94607 2.08150 2.07737 2.12432 2.08149 2.07737 2.12432 2.07151 2.07530 2.13638 2.07148 2.07527 2.13644 2.07656 2.12328 2.08334 2.07653 2.12330 2.08336 2.10394 2.06416 2.11509 2.10395 2.06415 2.11508 2.06384 2.08645 2.13290 2.06381 2.08647 2.13291 2.10416 2.09342 2.08561 2.10415 2.09342 2.08561 2.11288 2.10497 2.06534 2.11287 2.10497 2.06534 -3.14046 0.00113 -0.00109 3.14051 -3.14157 -0.00001 0.00006 -3.14157 3.14157 3.14143 0.00003 -3.14140 -0.00005 0.00001 -3.14158 -3.14158 0.00002 -0.00001 -3.14159 3.14158 -0.00001 -3.14149 -0.00009 0.00011 3.14151 -0.00001 -3.14159 3.14157 -0.00001 0.00000 3.14158 -3.14159 0.00000 3.14149 0.00014 -0.00011 -3.14147 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00002 0.00002 -3.14158 -3.14158 0.00001 -0.00002 3.14157 0.00000 -3.14159 3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000101 0.005408 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.161972e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 22 5 6 5 6 11 12 8 21 22 13 15 21 14 16 22 13 17 14 18 23 24 19 25 20 26 19 27 20 28 29 30 31 32 1.29 1.2901 1.2906 1.2907 1.4876 1.4877 1.433 1.3193 1.3193 1.4179 1.4264 1.4681 1.4179 1.4264 1.4681 1.4081 1.4108 1.4081 1.4108 1.0944 1.0944 1.4078 1.0944 1.4078 1.0944 1.4134 1.093 1.4134 1.093 1.0944 1.0944 1.1043 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 3 2 2 4 8 7 13 13 15 14 14 16 5 5 13 6 6 14 9 9 11 10 10 12 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 7 7 9 8 8 10 5 5 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 11 11 4 12 12 21 22 15 21 21 16 22 22 13 17 17 14 18 18 11 23 23 12 24 24 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 9 31 31 10 32 32 124.1916 117.9043 117.9042 124.1681 117.916 117.9159 111.4412 111.4412 119.2633 119.0412 121.6954 119.2637 119.041 121.6953 118.6688 118.88 122.4511 118.6697 118.8806 122.4497 118.941 121.6697 119.3893 118.9417 121.6687 119.3897 120.5614 118.2631 121.1755 120.5606 118.2635 121.1759 118.2275 119.5556 122.217 118.2283 119.5558 122.2159 120.5557 119.937 119.5074 120.556 119.937 119.507 121.0139 120.64 118.3461 121.0139 120.64 118.3461 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1 1 3 3 2 2 4 4 21 8 8 7 7 15 15 21 21 13 13 21 21 13 13 15 15 16 16 22 22 14 14 22 22 14 14 16 16 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 12 12 12 12 8 21 21 22 22 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 16 16 16 16 22 22 22 22 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 13 17 13 17 14 18 14 18 22 9 31 10 32 11 23 11 23 19 25 19 25 7 31 7 31 12 24 12 24 20 26 20 26 8 32 8 32 9 23 9 23 19 27 19 27 10 24 10 24 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 -179.9996 0.0001 0.009 180.0087 -179.9932 0.014 -0.0078 -180.0006 179.9975 180.0065 -0.0015 -180.0077 0.002 0.0003 -179.9993 -179.9998 0.0006 -0.0001 -180.0005 180.0001 -0.0003 -180.0029 0.0048 -0.0031 180.0047 0.0018 -179.9992 180.0024 0.0014 0.0004 180.0003 -180.0003 -0.0004 180.0072 -0.0022 0.0079 -180.0015 -180.0002 -0.0006 0.0001 179.9997 179.9996 -0.0006 -0.0007 179.9991 180.0042 0.0052 -0.0033 -180.0023 -180.005 -0.0066 0.0025 180.0009 -0.0006 -180.0002 179.9998 0.0002 -0.0011 179.9997 -180.001 -0.0002 0.0009 -179.9995 -179.9988 0.0008 -0.0003 -180.0011 -179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.417439 0.000000 2.163920 14.336998 0.000000 14.337200 2.163920 13.519337 0.000000 1.219421 14.362982 1.220094 13.372875 0.000000 14.363059 1.219414 13.372759 1.220090 13.336763 0.000000 7.129723 8.305763 6.312615 7.246185 6.129513 7.234198 0.000000 8.305764 7.129643 7.246173 6.312520 7.234184 6.129439 1.392388 0.000000 4.730986 10.705827 4.132938 9.615319 3.771840 9.636205 2.402517 3.653106 0.000000 10.705808 4.730953 9.615184 4.132912 9.636138 3.771821 3.653130 2.402474 6.024597 0.000000 2.313393 13.117100 2.313284 12.024904 1.481545 12.054117 4.819920 6.024878 2.418749 8.417758 0.000000 13.117086 2.313379 12.024723 2.313277 12.054039 1.481546 6.024888 4.819855 8.417769 2.418730 10.822306 0.000000 3.571112 11.878107 2.730806 10.905236 2.486123 10.851178 3.659461 4.751028 1.403337 7.153493 1.400925 9.570384 0.000000 11.878176 3.571103 10.905160 2.730786 10.851186 2.486122 4.751041 3.659387 7.153551 1.403332 9.570451 1.400936 8.365924 0.000000 4.945325 10.939228 4.945377 9.602315 4.262363 9.800059 2.859358 4.250299 1.408451 6.437129 2.780818 8.723619 2.429161 7.373378 0.000000 10.938979 4.945305 9.601959 4.945352 9.799771 4.262352 4.250274 2.859326 6.436967 1.408424 8.723403 2.780806 7.373137 2.429159 7.109346 0.000000 2.736784 13.316143 3.575523 12.023497 2.490843 12.193920 5.076457 6.415424 2.818908 8.727024 1.403825 11.070252 2.446938 9.745107 2.423723 9.238744 0.000000 13.315962 2.736769 12.023158 3.575514 12.193685 2.490841 6.415423 5.076414 8.726936 2.818889 11.070112 1.403821 9.744920 2.446954 9.238858 2.423725 11.485511 0.000000 4.130649 12.280734 4.723029 10.867855 3.765628 11.125858 4.256346 5.646178 2.436735 7.825460 2.410695 10.088531 2.809912 8.725097 1.397870 8.505496 1.395523 10.631958 0.000000 12.280448 4.130621 10.867434 4.723009 11.125530 3.765615 5.646173 4.256333 7.825302 2.436721 10.088296 2.410682 8.724836 2.809926 8.505522 1.397889 10.631848 1.395511 9.902156 0.000000 6.031383 9.401524 5.045598 8.476227 4.961841 8.380489 1.307084 2.275763 1.477266 4.677970 3.762091 7.094045 2.476595 5.897354 2.523229 4.982169 4.295958 7.308926 3.801242 6.363484 0.000000 9.401613 6.031362 8.476262 5.045538 8.380549 4.961818 2.275790 1.307068 4.678036 1.477327 7.094126 3.762094 5.897407 2.476576 4.982324 2.523297 7.309049 4.295997 6.363630 3.801317 3.440417 0.000000 3.893273 11.926686 2.410350 11.141503 2.683946 10.967529 4.004421 4.846798 2.184796 7.206296 2.162662 9.614541 1.096827 8.505742 3.434080 7.213413 3.432143 9.629799 3.906480 8.504101 2.704037 6.096219 0.000000 11.926921 3.893239 11.141576 2.410319 10.967692 2.683921 4.846841 4.004345 7.206467 2.184790 9.614755 2.162643 8.505867 1.096796 7.213777 3.434055 9.630140 3.432124 8.504509 3.906462 6.096225 2.703988 8.781500 0.000000 6.020074 10.159994 6.019168 8.704835 5.358409 8.991101 2.545027 3.886719 2.168470 5.836210 3.876864 8.009242 3.419883 6.626853 1.096048 6.684684 3.415987 8.654813 2.165526 8.059295 2.744641 4.358898 4.339929 6.351342 0.000000 10.159676 6.020022 8.704430 6.019127 8.990754 5.358373 3.886724 2.545070 5.836005 2.168458 8.008964 3.876828 6.626566 3.419873 6.684625 1.096024 8.654624 3.415948 8.059193 2.165497 4.358752 2.744759 6.350939 4.339909 6.420981 0.000000 2.427529 14.358644 3.906871 13.013046 2.697449 13.223981 6.154725 7.503376 3.914932 9.799691 2.169104 12.127236 3.433924 10.789644 3.424430 10.332241 1.096156 12.568564 2.176132 11.726093 5.391827 8.370124 4.325177 10.633249 4.330744 9.750340 0.000000 14.358427 2.427528 13.012657 3.906880 13.223709 2.697463 7.503379 6.154690 9.799592 3.914920 12.127071 2.169114 10.789433 3.433950 10.332356 3.424437 12.568552 1.096163 11.726203 2.176119 8.369997 5.391874 10.632872 4.325168 9.750539 4.330703 13.653698 0.000000 4.799982 12.597815 5.689097 11.041615 4.645215 11.412821 4.915858 6.300354 3.423909 8.325705 3.403083 10.482103 3.901556 9.092086 2.159778 9.137713 2.156938 11.144469 1.091657 10.522654 4.680608 6.848474 4.998136 8.744781 2.489899 8.792342 2.506127 12.240282 0.000000 12.597371 4.799975 11.041038 5.689089 11.412342 4.645217 6.300318 4.915838 8.325449 3.423885 10.481735 3.403080 9.091707 3.901568 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0.81394 0.76062 0.40197 0.91500 0.92644 0.77764 -0.14937 -0.29496 0.21859 1.17435 0.81394 0.76062 0.40200 0.91499 0.92645 0.77763 -0.14935 -0.29494 0.21858 1.17436 0.81393 0.76877 0.35009 0.84350 0.90119 0.84449 -0.09665 -0.17280 0.22630 1.17436 0.81393 0.76877 0.35010 0.84348 0.90120 0.84449 -0.09662 -0.17281 0.22630 1.17435 0.81394 0.75239 0.59446 0.91883 0.96828 0.74043 0.13084 0.19249 0.21662 1.17435 0.81394 0.75240 0.59445 0.91883 0.96828 0.74043 0.13083 0.19250 0.21663 1.17439 0.81397 0.75867 0.57079 0.95934 0.93053 0.71958 0.13330 0.10329 0.20289 1.17439 0.81397 0.75867 0.57078 0.95934 0.93053 0.71959 0.13332 0.10327 0.20289 1.17438 0.81404 0.75814 0.55423 0.97175 0.91393 0.73338 0.15203 0.07926 0.20756 1.17438 0.81404 0.75814 0.55422 0.97175 0.91394 0.73338 0.15202 0.07927 0.20756 1.17438 0.81410 0.75608 0.52233 0.91857 0.95469 0.75162 -0.09143 0.14064 0.23767 1.17438 0.81410 0.75608 0.52233 0.91857 0.95469 0.75162 -0.09144 0.14065 0.23767 1.17446 0.81398 0.77769 0.51954 0.89968 0.95061 0.71997 0.07682 0.21622 0.20262 1.17446 0.81398 0.77769 0.51953 0.89966 0.95063 0.71998 0.07683 0.21621 0.20262 0.50527 0.21005 0.50529 0.21002 0.50907 0.20694 0.50908 0.20692 0.50576 0.20594 0.50576 0.20595 0.51493 0.23875 0.51494 0.23875 0.50881 0.24909 0.50883 0.24905 -0.0005 -0.0003 -0.0047 0.0047 -190.8191 -117.2819 -126.5051 34.2652 -0.0037 0.0012 -45.9504 27.5868 18.3636 34.2652 -0.0037 0.0012 0.1642 0.0622 0.0061 0.0371 -0.0134 -0.1046 0.0464 0.0239 -0.0660 0.0818 -23873.9195 -1178.5292 -125.8330 1558.3015 -0.1415 275.8190 0.0024 0.0257 -0.0064 -3259.7881 -2958.5327 -247.5860 0.0374 0.0102 -61.7409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.605032 0.000000 2.280612 14.443358 0.000000 14.443427 2.280460 13.568634 0.000000 1.290035 14.476307 1.290627 13.411127 0.000000 14.476127 1.290089 13.410859 1.290681 13.376592 0.000000 7.238969 8.389435 6.374642 7.241880 6.171337 7.239334 0.000000 8.389172 7.239264 7.241489 6.375043 7.239225 6.171457 1.432974 0.000000 4.815268 10.812689 4.186228 9.637040 3.790311 9.666530 2.427280 3.670981 0.000000 10.812422 4.815569 9.636654 4.186627 9.666421 3.790438 3.670981 2.427280 6.056581 0.000000 2.381895 13.237068 2.382388 12.062918 1.487615 12.099038 4.860019 6.044743 2.434172 8.458598 0.000000 13.236804 2.382190 12.062547 2.382682 12.098938 1.487732 6.044749 4.860029 8.458606 2.434183 10.874933 0.000000 3.646693 11.987442 2.768754 10.937420 2.491063 10.885690 3.696215 4.754026 1.417882 7.181000 1.408051 9.611744 0.000000 11.987154 3.646938 10.937029 2.769151 10.885575 2.491177 4.754025 3.696215 7.180999 1.417884 9.611734 1.408051 8.394767 0.000000 5.019339 11.073485 5.019230 9.639479 4.284170 9.857459 2.898491 4.322282 1.426442 6.508688 2.796555 8.795908 2.454067 7.434397 0.000000 11.073254 5.019710 9.639108 5.019605 9.857358 4.284312 4.322276 2.898486 6.508682 1.426439 8.795898 2.796580 7.434393 2.454072 7.218951 0.000000 2.774384 13.468699 3.651676 12.085738 2.496151 12.271069 5.135584 6.480347 2.851644 8.806340 1.410833 11.157243 2.470814 9.822094 2.450046 9.348596 0.000000 13.468452 2.774775 12.085367 3.651916 12.270964 2.496260 6.480335 5.135574 8.806330 2.851630 11.157229 1.410833 9.822088 2.470796 9.348589 2.450048 11.605369 0.000000 4.186820 12.430507 4.805658 10.920136 3.784149 11.199767 4.305166 5.725357 2.461444 7.910110 2.423737 10.175707 2.835450 8.802484 1.407785 8.623350 1.413416 10.753225 0.000000 12.430287 4.187212 10.919778 4.805960 11.199671 3.784274 5.725347 4.305155 7.910101 2.461428 10.175697 2.423749 8.802479 2.835437 8.623345 1.407782 10.753229 1.413418 10.028694 0.000000 6.114476 9.500669 5.084799 8.490580 4.977864 8.401058 1.319290 2.275099 1.468085 4.698479 3.773021 7.126453 2.487290 5.910951 2.527953 5.055290 4.319607 7.387366 3.814079 6.452135 0.000000 9.500384 6.114739 8.490186 5.085197 8.400944 4.977975 2.275100 1.319291 4.698481 1.468084 7.126445 3.773026 5.910953 2.487288 5.055297 2.527948 7.387376 4.319592 6.452145 3.814065 3.432171 0.000000 3.962856 12.029002 2.415693 11.174133 2.681953 10.996103 4.043224 4.828918 2.199426 7.221012 2.166275 9.647740 1.094397 8.525126 3.459619 7.261337 3.449445 9.699642 3.929409 8.572428 2.727945 6.089961 0.000000 12.028665 3.963022 11.173712 2.416103 10.995958 2.682047 4.828894 4.043203 7.220988 2.199414 9.647704 2.166275 8.525102 1.094393 7.261319 3.459612 9.699623 3.449432 8.572409 3.929394 6.089937 2.727922 8.790814 0.000000 6.094527 10.292485 6.085386 8.737445 5.378387 9.047640 2.565432 3.970574 2.170476 5.911879 3.890795 8.081702 3.435366 6.689880 1.094427 6.795514 3.448074 8.762028 2.185125 8.175126 2.730943 4.444327 4.355474 6.402276 0.000000 10.292282 6.094903 8.737090 6.085768 9.047551 5.378529 3.970573 2.565431 5.911877 2.170478 8.081699 3.890819 6.689879 3.435372 6.795518 1.094426 8.762041 3.448078 8.175137 2.185125 4.444325 2.730944 6.402297 4.355466 6.529960 0.000000 2.428294 14.516790 3.972623 13.082397 2.691559 13.307744 6.213658 7.569019 3.944234 9.882156 2.169433 12.218779 3.448917 10.872622 3.452655 10.440719 1.093017 12.689379 2.199926 11.845694 5.411985 8.454184 4.330823 10.712411 4.370884 9.853346 0.000000 14.516544 2.428691 13.082023 3.972781 13.307633 2.691643 7.569003 6.213643 9.882140 3.944218 12.218759 2.169433 10.872608 3.448904 10.440709 3.452647 12.689375 1.093015 11.845687 2.199915 8.454168 5.411967 10.712422 4.330820 9.853331 4.370874 13.774809 0.000000 4.845675 12.764675 5.775972 11.106425 4.665246 11.504825 4.969760 6.402091 3.451993 8.431098 3.418085 10.588072 3.929861 9.189712 2.171949 9.273499 2.172384 11.281907 1.094413 10.665273 4.697146 6.963140 5.023801 8.835100 2.520520 8.923325 2.535322 12.373488 0.000000 12.764493 4.846064 11.106096 5.776243 11.504748 4.665356 6.402087 4.969756 8.431097 3.451980 10.588073 3.418092 9.189716 3.929849 9.273501 2.171945 11.281921 2.172382 10.665282 1.094413 6.963138 4.697136 8.835128 5.023785 8.923321 2.520522 12.373504 2.535300 11.371766 0.000000 6.288547 9.569127 4.876895 8.810518 5.054474 8.559979 2.108293 2.436298 2.216786 4.772911 4.097330 7.190118 2.694022 6.109996 3.506337 4.807905 4.931502 7.237151 4.676839 6.145592 1.104274 3.744893 2.469033 6.472769 3.824771 4.005626 5.999288 8.260444 5.639426 6.496862 0.000000 9.568810 6.288751 8.810118 4.877273 8.559856 5.054564 2.436299 2.108293 4.772913 2.216785 7.190107 4.097328 6.109997 2.694018 4.807912 3.506332 7.237158 4.931483 6.145600 4.676823 3.744893 1.104273 6.472791 2.469008 4.005630 3.824771 8.260460 5.999270 6.496861 5.639414 4.325215 0.000000 1.0670308 0.0665715 0.0626620 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 8520 LenP2D= 27416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1057.34215058500 -1057.29958286614 0.042567718856 -1057.80265052779 -0.503067661649 -1057.81853356223 -0.015883034441 -1057.82614518686 -0.007611624627 -1057.84137419477 -0.015229007914 -1057.84426242220 -0.002888227428 -1057.84439942973 -0.000137007531 -1057.84440289780 -0.000003468068 -1057.84449032521 -0.000087427412 -1057.84449015950 0.000000165711 -1057.84449055159 -0.000000392087 -1057.84449056625 -0.000000014661 -1057.84449062731 -0.000000061061 -1057.84449063135 -0.000000004035 -1057.84449063162 -0.000000000276 -1057.84449063165 -0.000000000025 -1057.84449063 17 1.054474037367e+03 -5.453533591372e+03 1.849622412502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97486395e-04 -1.32830971e-04 -1.84525887e-03 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.085081659 -0.045227024 -0.000093275 0.085089145 0.045237461 -0.000083951 0.015575873 0.094890190 0.000126568 -0.015564250 -0.094897832 0.000113537 0.056582510 -0.040318582 -0.000025381 -0.056596719 0.040317177 -0.000010281 -0.002420155 -0.017870630 -0.000006152 0.002400700 0.017869585 0.000001936 0.014329915 0.007948362 0.000003091 -0.014358558 -0.007998139 -0.000004597 0.008794383 -0.006220079 -0.000003331 -0.008801403 0.006207691 -0.000011770 -0.005689507 0.011439719 0.000009922 0.005712819 -0.011405757 0.000004178 0.008074093 -0.012941484 -0.000008080 -0.008048955 0.012956172 -0.000006988 -0.017316076 -0.000032230 -0.000000100 0.017326151 0.000036839 0.000001280 0.003936158 -0.009462596 -0.000003288 -0.003957680 0.009458211 -0.000001245 -0.015542998 0.000487610 -0.000008219 0.015582300 -0.000432917 0.000000609 -0.000496513 -0.001160790 -0.000001085 0.000492862 0.001141767 -0.000001193 0.000367674 0.002875778 0.000003456 -0.000382891 -0.002870491 0.000004048 0.001018264 0.001951284 -0.000002671 -0.001021549 -0.001954915 -0.000003612 -0.000394368 -0.001843832 -0.000000921 0.000395984 0.001844419 -0.000001289 0.007049570 -0.000318486 0.000003658 -0.007055120 0.000293520 0.000005142 0.094897832 0.022904956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.87292196907 -1057.87311106648 -0.000189097408 -1057.87306560953 0.000045456951 -1057.87313263044 -0.000067020911 -1057.87313402246 -0.000001392020 -1057.87313416118 -0.000000138718 -1057.87313439234 -0.000000231161 -1057.87313441548 -0.000000023145 -1057.87313441614 -0.000000000659 -1057.87313441620 -0.000000000058 -1057.87313441621 -0.000000000011 -1057.87313441624 -0.000000000028 -1057.87313442 12 1.053195306028e+03 -5.416045732612e+03 1.831811823075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.11973 0.83800 -0.01936 0.24769 0.29115 1.15999 0.83001 0.90496 0.82790 0.88169 1.11973 0.83800 -0.01936 0.24770 0.29115 1.17437 0.81396 0.75977 0.41528 0.91186 0.92038 0.77559 -0.14842 -0.29811 0.22116 1.17437 0.81396 0.75977 0.41527 0.91186 0.92038 0.77559 -0.14841 -0.29810 0.22116 1.17440 0.81397 0.76905 0.35735 0.83765 0.89375 0.84222 -0.11626 -0.18006 0.22521 1.17440 0.81397 0.76904 0.35739 0.83761 0.89373 0.84222 -0.11630 -0.18011 0.22520 1.17437 0.81395 0.75330 0.60107 0.91081 0.96853 0.73644 0.12576 0.18803 0.21586 1.17437 0.81395 0.75330 0.60106 0.91081 0.96853 0.73645 0.12578 0.18804 0.21587 1.17442 0.81399 0.75911 0.57972 0.95582 0.92427 0.71566 0.13138 0.10317 0.20662 1.17442 0.81399 0.75911 0.57972 0.95583 0.92427 0.71567 0.13137 0.10317 0.20662 1.17440 0.81405 0.75895 0.56464 0.97062 0.90671 0.72877 0.15010 0.07529 0.20836 1.17440 0.81405 0.75895 0.56464 0.97062 0.90671 0.72878 0.15012 0.07529 0.20837 1.17440 0.81412 0.75606 0.53374 0.91068 0.95117 0.74768 -0.08272 0.13773 0.23945 1.17440 0.81412 0.75607 0.53373 0.91068 0.95117 0.74768 -0.08272 0.13774 0.23944 1.17446 0.81397 0.77805 0.52427 0.89856 0.95162 0.71949 0.06864 0.21689 0.20608 1.17446 0.81397 0.77805 0.52427 0.89856 0.95162 0.71949 0.06864 0.21689 0.20608 0.50508 0.20571 0.50508 0.20571 0.50959 0.20722 0.50959 0.20722 0.50579 0.20239 0.50580 0.20239 0.51319 0.24109 0.51319 0.24109 0.50841 0.23943 0.50841 0.23943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.199784 -0.199806 -0.201596 -0.201616 0.022676 0.022628 -0.081753 -0.081754 0.454152 0.454145 0.382732 0.382857 -0.488117 -0.488147 -0.364158 -0.364152 -0.351900 -0.351931 -0.182307 -0.182302 -0.352032 -0.352027 0.289214 0.289210 0.283188 0.283192 0.291813 0.291809 0.245717 0.245721 0.252164 0.252165 0.00000 -5.94911469e-04 3.13462051e-04 8.98844822e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 0.0008 0.0002 0.0017 -195.6573 -117.5255 -127.3489 38.1722 -0.0002 0.0002 -48.8134 29.3184 19.4950 38.1722 -0.0002 0.0002 0.0708 0.0761 0.0557 0.0200 0.0531 0.0318 0.0442 0.0258 0.0202 -0.0098 -24581.5860 -1219.9889 -127.2219 1732.3607 0.0626 280.8172 -0.0086 0.0360 -0.0098 -3320.9038 -3029.4063 -256.8362 -0.0041 0.0152 -65.7112 0 -1057.8731344 6.501E-9 1.529E-4 -36.2915435,21.7974997,14.4940438,28.3801218,-0.0001128,0.0001426 C01 [X(C14H10N4O4)] -0.0005949 0.0003135 0.0000899 @ -0.000091219 -0.000014596 0.000006511 0.000007327 0.000069097 -0.000011648 -0.000022141 0.000115281 0.000007129 -0.000055099 -0.000051974 -0.000011351 0.000118121 -0.000077826 -0.000019389 -0.000037366 0.000018471 0.000036641 -0.000418401 0.000306287 0.000002601 0.000420310 -0.000307072 -0.000001008 -0.000185278 0.000114178 -0.000005377 0.000185422 -0.000115178 0.000007974 -0.000434933 0.000298842 0.000005962 0.000483684 -0.000333827 -0.000020124 0.000269661 -0.000170416 -0.000000319 -0.000260321 0.000161256 0.000002985 0.000362581 -0.000081868 -0.000001141 -0.000361245 0.000080308 -0.000000474 0.000075767 -0.000159012 0.000000882 -0.000063341 0.000153739 0.000003038 -0.000261661 -0.000162528 0.000000520 0.000264051 0.000163017 0.000002057 0.000231774 -0.000180284 0.000011056 -0.000234057 0.000179979 -0.000014735 -0.000002971 0.000069307 0.000000091 0.000004265 -0.000074744 -0.000000170 -0.000026427 0.000037310 0.000000332 0.000026245 -0.000037468 -0.000000513 -0.000026064 -0.000010885 -0.000000501 0.000030822 0.000011098 -0.000001209 -0.000029490 -0.000037695 0.000000051 0.000030129 0.000037549 -0.000000245 0.000043793 -0.000065062 -0.000002973 -0.000043938 0.000064717 0.000003349 288.1741999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000255311 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25650.inp" -scrdir="/scratch/" chk=000255311-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 000255311 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000487 0.000153 0.006150 0.002106 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.436468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.1654687259 240 568 240 77 77 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.605033 0.000000 2.280613 14.443358 0.000000 14.443427 2.280459 13.568634 0.000000 1.290036 14.476306 1.290627 13.411126 0.000000 14.476128 1.290089 13.410859 1.290681 13.376592 0.000000 7.238970 8.389434 6.374643 7.241880 6.171337 7.239334 0.000000 8.389173 7.239264 7.241490 6.375043 7.239225 6.171457 1.432974 0.000000 4.815269 10.812688 4.186228 9.637040 3.790311 9.666530 2.427280 3.670982 0.000000 10.812422 4.815569 9.636654 4.186627 9.666421 3.790438 3.670981 2.427279 6.056580 0.000000 2.381895 13.237068 2.382388 12.062919 1.487614 12.099038 4.860019 6.044744 2.434173 8.458598 0.000000 13.236804 2.382190 12.062547 2.382681 12.098938 1.487732 6.044749 4.860028 8.458605 2.434183 10.874933 0.000000 3.646694 11.987442 2.768755 10.937419 2.491063 10.885689 3.696215 4.754026 1.417882 7.180999 1.408052 9.611744 0.000000 11.987155 3.646937 10.937029 2.769151 10.885575 2.491176 4.754025 3.696216 7.180999 1.417885 9.611735 1.408051 8.394768 0.000000 5.019338 11.073485 5.019230 9.639479 4.284169 9.857460 2.898492 4.322283 1.426442 6.508688 2.796556 8.795908 2.454067 7.434398 0.000000 11.073255 5.019710 9.639108 5.019605 9.857358 4.284312 4.322275 2.898485 6.508681 1.426438 8.795899 2.796580 7.434392 2.454072 7.218951 0.000000 2.774384 13.468698 3.651676 12.085738 2.496151 12.271069 5.135584 6.480347 2.851644 8.806340 1.410833 11.157242 2.470813 9.822094 2.450045 9.348595 0.000000 13.468452 2.774774 12.085367 3.651916 12.270964 2.496260 6.480335 5.135574 8.806330 2.851630 11.157230 1.410834 9.822088 2.470797 9.348590 2.450048 11.605368 0.000000 4.186820 12.430507 4.805658 10.920136 3.784150 11.199767 4.305166 5.725358 2.461444 7.910110 2.423738 10.175706 2.835450 8.802484 1.407785 8.623350 1.413416 10.753226 0.000000 12.430288 4.187211 10.919779 4.805959 11.199671 3.784273 5.725347 4.305155 7.910102 2.461428 10.175697 2.423749 8.802479 2.835438 8.623346 1.407782 10.753229 1.413418 10.028695 0.000000 6.114476 9.500668 5.084799 8.490580 4.977864 8.401058 1.319290 2.275099 1.468085 4.698479 3.773022 7.126452 2.487290 5.910951 2.527953 5.055289 4.319607 7.387366 3.814080 6.452135 0.000000 9.500384 6.114738 8.490187 5.085196 8.400944 4.977975 2.275100 1.319291 4.698481 1.468084 7.126445 3.773025 5.910953 2.487289 5.055298 2.527947 7.387376 4.319591 6.452145 3.814065 3.432171 0.000000 3.962857 12.029001 2.415693 11.174133 2.681953 10.996103 4.043224 4.828918 2.199426 7.221011 2.166275 9.647739 1.094397 8.525126 3.459619 7.261337 3.449445 9.699641 3.929410 8.572428 2.727945 6.089961 0.000000 12.028665 3.963022 11.173712 2.416104 10.995957 2.682047 4.828894 4.043202 7.220987 2.199414 9.647704 2.166275 8.525101 1.094392 7.261319 3.459611 9.699622 3.449432 8.572409 3.929393 6.089936 2.727921 8.790813 0.000000 6.094528 10.292484 6.085387 8.737445 5.378387 9.047640 2.565432 3.970575 2.170477 5.911879 3.890796 8.081702 3.435366 6.689880 1.094428 6.795514 3.448074 8.762028 2.185125 8.175126 2.730944 4.444328 4.355475 6.402275 0.000000 10.292283 6.094903 8.737090 6.085768 9.047551 5.378528 3.970573 2.565431 5.911877 2.170477 8.081700 3.890819 6.689879 3.435373 6.795519 1.094426 8.762041 3.448077 8.175137 2.185125 4.444325 2.730944 6.402297 4.355465 6.529960 0.000000 2.428294 14.516790 3.972624 13.082398 2.691559 13.307744 6.213659 7.569020 3.944235 9.882156 2.169433 12.218779 3.448917 10.872622 3.452655 10.440719 1.093018 12.689379 2.199926 11.845695 5.411985 8.454185 4.330823 10.712411 4.370884 9.853346 0.000000 14.516544 2.428691 13.082023 3.972781 13.307632 2.691642 7.569003 6.213642 9.882140 3.944217 12.218759 2.169433 10.872608 3.448904 10.440709 3.452647 12.689374 1.093014 11.845687 2.199914 8.454167 5.411967 10.712421 4.330820 9.853331 4.370874 13.774809 0.000000 4.845675 12.764674 5.775972 11.106425 4.665246 11.504824 4.969760 6.402091 3.451992 8.431098 3.418086 10.588071 3.929860 9.189711 2.171948 9.273498 2.172384 11.281906 1.094412 10.665273 4.697145 6.963139 5.023801 8.835099 2.520520 8.923325 2.535322 12.373487 0.000000 12.764493 4.846064 11.106096 5.776243 11.504747 4.665356 6.402087 4.969755 8.431097 3.451980 10.588073 3.418092 9.189715 3.929849 9.273502 2.171946 11.281920 2.172382 10.665282 1.094413 6.963137 4.697136 8.835127 5.023785 8.923321 2.520522 12.373504 2.535300 11.371766 0.000000 6.288548 9.569126 4.876895 8.810518 5.054474 8.559979 2.108293 2.436298 2.216786 4.772911 4.097331 7.190118 2.694022 6.109996 3.506337 4.807905 4.931502 7.237151 4.676839 6.145592 1.104274 3.744893 2.469033 6.472768 3.824771 4.005626 5.999289 8.260444 5.639426 6.496862 0.000000 9.568811 6.288751 8.810118 4.877273 8.559856 5.054564 2.436298 2.108294 4.772913 2.216786 7.190107 4.097328 6.109997 2.694019 4.807913 3.506332 7.237158 4.931483 6.145600 4.676823 3.744893 1.104274 6.472792 2.469007 4.005630 3.824772 8.260460 5.999270 6.496861 5.639415 4.325215 0.000000 C14H10N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,21,22,9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.1,20.1,21.1,22.1/rA:32O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;;;s5;s6;s9s11;s10s12;s9;s10;s11;s12;s15s17;s16s18;s7s9;s8s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0670308 0.0665715 0.0626620 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= 11628 NPrTT= 61218 LenC2= 8520 LenP2D= 27416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1057.33710089876 -1057.51942296869 -0.182322069938 -1057.82568066531 -0.306257696618 -1057.82563167852 0.000048986794 -1057.75770403129 0.067927647225 -1057.86801304581 -0.110309014512 -1057.87278497321 -0.004771927407 -1057.87302277347 -0.000237800258 -1057.87305382592 -0.000031052452 -1057.87306038260 -0.000006556676 -1057.87313346186 -0.000073079265 -1057.87312801804 0.000005443827 -1057.87313373029 -0.000005712258 -1057.87313382954 -0.000000099249 -1057.87313389104 -0.000000061501 -1057.87313389199 -0.000000000942 -1057.87313389208 -0.000000000090 -1057.87313389211 -0.000000000038 -1057.87313389214 -0.000000000025 -1057.87313389 19 1.053195309958e+03 -5.416045736441e+03 1.831811823865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206108. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 1.76D+03 3.41D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 9.16D+02 6.67D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.71D+00 1.26D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 1.99D-03 4.04D-03. 91 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 4.58D-07 7.72D-05. 26 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 5.41D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 5.69D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.508 8.875 210.111 -0.002 0.000 71.904 937.481 37.263 538.233 -0.002 -0.003 106.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2005.100S 2018-02-13T12:16:07.000+01:00 -18.81275 -18.81274 -18.81268 -18.81266 -14.22332 -14.22330 -14.05251 -14.05249 -9.99221 -9.99219 -9.97163 -9.97163 -9.96212 -9.96212 -9.95649 -9.95649 -9.95584 -9.95583 -9.95005 -9.95004 -9.94956 -9.94956 -1.12230 -1.12224 -0.96715 -0.96707 -0.93950 -0.84142 -0.83509 -0.80933 -0.76122 -0.75111 -0.73504 -0.72352 -0.65974 -0.65745 -0.63785 -0.60193 -0.57939 -0.57831 -0.53738 -0.52057 -0.50591 -0.50304 -0.49157 -0.48092 -0.48088 -0.47009 -0.47003 -0.46447 -0.45554 -0.44788 -0.43200 -0.42956 -0.42422 -0.42227 -0.40513 -0.39821 -0.37885 -0.36483 -0.36134 -0.36011 -0.35638 -0.34834 -0.31480 -0.31198 -0.28330 -0.28125 -0.27715 -0.27428 -0.27404 -0.26873 -0.26854 -0.25057 -0.25053 -0.23752 -0.21801 -0.15159 -0.15087 -0.13558 -0.09283 -0.06940 -0.06924 -0.02988 -0.01815 0.03815 0.04362 0.06880 0.06999 0.07039 0.09323 0.09486 0.09919 0.10255 0.11136 0.11767 0.12170 0.12205 0.12961 0.14430 0.15290 0.15593 0.16905 0.17092 0.17410 0.19228 0.19615 0.21044 0.21347 0.21884 0.22664 0.22874 0.23547 0.24639 0.26087 0.26659 0.27062 0.27838 0.28157 0.28528 0.29670 0.29681 0.30150 0.30196 0.31047 0.31655 0.33059 0.33567 0.33694 0.34103 0.34414 0.34736 0.35342 0.35728 0.35877 0.36160 0.36453 0.37121 0.37233 0.39175 0.39645 0.39969 0.40371 0.41514 0.42765 0.45181 0.45285 0.45386 0.46407 0.48449 0.49108 0.50688 0.51277 0.52153 0.52153 0.52388 0.53180 0.53677 0.55067 0.56562 0.57755 0.57763 0.57993 0.58797 0.59876 0.60153 0.61850 0.62445 0.63209 0.63229 0.65476 0.66226 0.66397 0.66674 0.68221 0.70341 0.71314 0.72176 0.72425 0.74585 0.80499 0.80694 0.82975 0.84219 0.86899 0.87110 0.89472 0.89920 0.91058 0.92162 0.94811 0.94830 0.95401 0.96253 0.97624 1.02082 1.03831 1.04425 1.06983 1.07323 1.14822 1.15010 1.17125 1.18829 1.24516 1.24919 1.26247 1.28929 1.35757 1.36254 1.41879 1.42725 1.43694 1.52763 1.53543 1.55068 1.72908 1.73189 22.23135 22.24147 22.48820 22.49136 22.51631 22.51664 22.56615 22.57783 22.61262 22.61692 22.66174 22.67166 22.73372 22.73588 31.32902 31.32951 31.46059 31.52267 41.43568 41.43609 41.54034 41.54078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.199784 -0.199805 -0.201595 -0.201616 0.022674 0.022626 -0.081748 -0.081749 0.454161 0.454154 0.382737 0.382861 -0.488124 -0.488154 -0.364167 -0.364162 -0.351894 -0.351926 -0.182309 -0.182304 -0.352036 -0.352031 0.289216 0.289213 0.283187 0.283192 0.291809 0.291806 0.245718 0.245721 0.252164 0.252164 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 18 19 20 21 22 O O O O N N N N C C C C C C C C C C C C C C -0.199784 -0.199805 -0.201595 -0.201616 0.022674 0.022626 -0.081748 -0.081749 0.454161 0.454154 0.382737 0.382861 -0.198908 -0.198941 -0.080980 -0.080970 -0.060085 -0.060120 0.063408 0.063417 -0.099872 -0.099866 0.00000 -5.93919998e-04 3.11036598e-04 8.97692606e-05 5.06508257e+02 8.87510647e+00 2.10111392e+02 -1.65211244e-03 3.26047779e-04 7.19038132e+01 -9.2436 -0.0009 -0.0006 0.0010 0.2799 2.6260 12.8905 30.7514 31.1890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8880 30.7514 31.1890 50.0978 62.7843 80.9250 95.4223 127.5884 147.9474 174.8642 180.1170 191.2728 210.8360 267.0124 291.1705 319.8173 349.4086 361.4301 385.4184 424.2242 426.1686 428.0438 485.8916 522.2782 525.8126 541.5995 546.4672 626.5276 645.4309 664.5525 684.5686 689.7511 697.9436 702.1231 704.4473 777.5948 786.7284 829.1679 830.0109 895.2043 921.5868 926.5761 933.3765 964.1879 964.6242 970.8327 987.5565 987.5627 988.1849 995.3067 1014.0646 1014.1046 1082.4320 1083.0939 1089.6661 1089.8664 1172.2765 1173.1027 1208.4295 1212.1052 1233.7443 1236.4061 1295.2107 1297.4670 1308.0315 1353.3173 1374.9175 1375.8707 1397.0607 1397.6716 1431.2136 1434.2247 1475.3377 1479.9788 1511.9454 1572.6560 1583.6387 1605.9220 1616.3863 1616.6370 3038.9350 3042.6195 3152.9782 3153.0161 3166.5943 3166.6438 3171.7736 3171.8303 3188.2364 3188.2610 8.9099 8.6434 7.0495 11.8562 9.0986 4.9797 8.3201 6.5654 8.3021 5.0527 4.8841 8.9639 3.1006 7.3619 2.9758 5.9238 6.0909 11.6516 8.8315 3.1911 3.3504 8.4697 8.5474 4.3224 6.5974 5.5850 5.3603 6.3815 7.3205 8.8040 2.3971 2.1113 9.4356 4.9735 6.8549 9.2435 7.7119 1.4429 1.4507 4.3579 3.5036 1.4077 1.4547 1.3810 1.3832 9.3824 1.5940 6.0618 6.3901 1.5552 1.3773 1.3770 1.7948 1.8204 1.6143 1.6131 1.1503 1.1370 4.0383 4.5176 3.0063 2.3593 1.6110 1.3716 1.3788 2.1484 10.0360 10.4184 5.7612 4.9280 4.2388 3.8192 2.7001 2.9627 5.5195 6.7032 6.5201 6.9285 6.8744 7.0813 1.0886 1.0896 1.0880 1.0880 1.0923 1.0922 1.0945 1.0945 1.0971 1.0971 0.0009 0.0048 0.0040 0.0175 0.0211 0.0192 0.0446 0.0630 0.1071 0.0910 0.0934 0.1932 0.0812 0.3092 0.1486 0.3570 0.4381 0.8968 0.7729 0.3384 0.3585 0.9143 1.1890 0.6947 1.0747 0.9652 0.9431 1.4759 1.7968 2.2908 0.6619 0.5918 2.7081 1.4446 2.0042 3.2930 2.8123 0.5845 0.5888 2.0576 1.7532 0.7121 0.7467 0.7564 0.7583 5.2102 0.9159 3.4832 3.6765 0.9077 0.8345 0.8343 1.2390 1.2582 1.1293 1.1289 0.9313 0.9219 3.4745 3.9106 2.6961 2.1250 1.5923 1.3604 1.3899 2.3183 11.1780 11.6200 6.6252 5.6720 5.1157 4.6287 3.4627 3.8234 7.4340 9.7679 9.6342 10.5278 10.5821 10.9041 5.9230 5.9433 6.3729 6.3731 6.4529 6.4531 6.4873 6.4877 6.5704 6.5705 2.7350 3.0009 0.3147 0.0000 1.2457 0.0000 0.0000 14.5893 0.0000 0.0000 0.0401 4.6639 0.0000 0.0000 14.6797 0.0797 0.0000 3.9905 0.0000 1.1802 0.0000 4.0450 0.0000 19.9157 3.0871 0.0000 0.0000 0.0000 7.4634 0.0000 47.8107 0.0000 87.8927 43.5147 0.0004 0.0000 23.9250 64.0482 0.0014 2.6288 0.0000 5.6839 0.0000 9.1276 0.0050 0.0000 66.9009 1.4688 0.0001 0.0000 5.6350 0.0048 42.7851 0.0620 1.9108 64.9696 89.3487 0.0043 481.5410 0.1748 178.9305 0.0901 9.2598 0.0000 13.3526 0.0004 171.6654 4.1912 40.6751 0.0036 0.0008 67.7066 51.5815 0.0001 0.0000 8.8712 0.0000 115.6787 17.1407 0.0009 28.0900 0.0000 12.0590 0.0001 5.3593 1.7204 15.3253 0.1982 4.1963 4.3067 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.06 0.00 0.00 -0.06 0.03 0.23 0.00 0.03 0.23 0.00 0.17 0.13 0.00 0.17 0.13 0.00 0.07 0.14 0.00 0.07 0.14 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 -0.01 -0.12 0.00 -0.01 -0.12 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