Gaussian 09 GINC-KIMIK2157 CBGUSER 000005241 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 584.8540100000002 0 1 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6139.inp" -scrdir="/scratch/" chk=000005241.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005241 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 32 127 127 127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 12 13 14 14 17 18 18 18 19 19 19 11 12 15 16 32 16 13 17 17 18 19 9 10 20 21 11 12 16 22 23 13 14 15 15 24 25 26 27 28 29 30 31 2.1204 2.097 2.0973 1.3558 0.981 1.2244 1.4053 1.2962 1.3834 1.456 1.4561 1.4999 1.5299 1.0955 1.0949 1.3949 1.3948 1.5096 1.095 1.0951 1.3949 1.3948 1.3948 1.3949 1.0882 1.1066 1.0947 1.0952 1.095 1.0949 1.0952 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 13 17 17 18 9 9 9 10 10 20 8 8 11 8 8 8 16 16 22 1 1 9 2 2 9 6 6 11 12 12 15 3 3 13 4 4 5 6 6 7 7 7 7 26 26 27 7 7 7 29 29 30 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 32 17 18 19 19 10 20 21 20 21 21 11 12 12 16 22 23 22 23 23 9 13 13 9 14 14 11 15 15 15 24 24 13 14 14 5 10 10 7 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.9278 116.0139 121.05 121.217 116.693 113.4328 111.393 111.5933 109.7164 110.2913 99.5679 120.3753 119.6196 120.0051 111.7488 110.8559 110.6312 107.6965 107.8324 107.9215 120.125 119.8819 119.9931 122.4198 117.5787 120.0015 120.3483 119.6499 120.0018 119.9977 120.02 119.9822 122.2909 117.7083 120.0008 123.2759 112.8962 123.814 128.1781 120.5473 111.2669 110.048 110.92 111.5204 108.6231 108.393 107.2288 111.3194 111.1088 110.0077 107.2283 108.568 108.5036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 17 17 13 13 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 10 10 20 20 21 21 9 9 9 20 20 20 21 21 21 8 8 12 12 8 8 11 11 8 8 22 22 23 23 1 1 9 9 2 2 9 9 6 6 11 11 12 12 24 24 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 10 11 15 7 25 6 25 6 25 26 27 28 26 27 28 29 30 31 29 30 31 11 12 11 12 11 12 16 22 23 16 22 23 16 22 23 1 13 1 13 2 14 2 14 4 5 4 5 4 5 6 15 6 15 15 24 15 24 3 14 3 14 3 13 3 13 0.5016 179.1846 -90.033 90.0111 179.9939 -1.1043 0.0857 -178.8994 168.0361 -10.949 78.9435 -41.2834 -160.7283 -89.5295 150.2436 30.7987 154.2344 34.7973 -85.3756 -37.3132 -156.7503 83.0769 89.9509 -90.0051 -145.6683 34.3757 -35.3618 144.6822 -178.3967 -58.2508 61.4382 56.319 176.4649 -63.8461 -52.3896 67.7562 -172.5548 0.0522 -179.9589 -179.9919 -0.0031 -0.0325 179.9532 -179.9886 -0.0029 -178.3587 0.3161 59.6608 -121.6644 -56.567 122.1078 0.0362 179.992 -179.9527 0.0031 179.9953 -0.0064 0.009 -179.9928 -0.0146 179.959 -179.9707 0.0029 179.9658 -0.009 -0.0324 179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9453 NPrTT= 46449 LenC2= 8336 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 4.06D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00163 0.00360 0.00639 0.00783 0.00894 0.01496 0.01605 0.01906 0.02074 0.02148 0.02157 0.02158 0.02168 0.02183 0.02273 0.02302 0.02475 0.03062 0.03597 0.04279 0.04288 0.04508 0.05286 0.05363 0.07389 0.07442 0.07473 0.07691 0.09204 0.09493 0.12762 0.12938 0.13121 0.13905 0.14177 0.15647 0.15802 0.15900 0.15979 0.16004 0.16005 0.16024 0.16067 0.16248 0.17656 0.21068 0.21932 0.21986 0.23459 0.23864 0.24920 0.24988 0.24994 0.25030 0.25108 0.25239 0.25819 0.25884 0.29258 0.29376 0.31579 0.32833 0.33052 0.33303 0.34224 0.34228 0.34234 0.34240 0.34265 0.34269 0.34274 0.34313 0.34915 0.35075 0.35303 0.37542 0.37546 0.42377 0.43533 0.43660 0.46540 0.47317 0.49201 0.49562 0.51004 0.52642 0.54439 0.66268 0.97899 RFO step: Lambda=-1.19919428D-06. 1 2 3 0.00189109 0.00000431 0.00000000 0.00000172 0.00000082 0.00000082 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 4.09153 4.09134 4.08118 2.65625 1.88192 2.36178 2.63287 2.48293 2.59126 2.77971 2.77312 2.86924 2.92352 2.08465 2.08317 2.68693 2.69179 2.86206 2.09091 2.09091 2.71242 2.66303 2.70401 2.65829 2.06243 2.08623 2.09203 2.07922 2.09076 2.09217 2.08395 2.09259 1.90210 2.16038 2.11275 2.11784 2.05244 1.94420 1.92277 1.92998 1.90083 1.90169 1.86228 2.13600 2.12629 2.02079 1.95630 1.93603 1.93836 1.88675 1.88732 1.85517 2.09691 2.01061 2.17550 2.12159 2.02513 2.13647 2.09928 2.16231 2.01826 2.08557 2.10089 2.09668 2.11112 2.04146 2.12971 2.12710 1.93484 2.22125 2.14260 2.14988 1.99038 1.92970 1.88927 1.92703 1.90866 1.89824 1.91085 1.93409 1.92238 1.93411 1.89168 1.88973 1.89060 -0.00078 -3.14130 -2.09259 1.14056 -3.05493 0.11530 0.04397 -3.12387 -3.11719 -0.00184 2.03810 -0.05221 -2.14361 -1.08464 3.10823 1.01683 2.11355 0.02046 -2.07129 -1.04695 -3.14004 1.05139 1.56312 -1.56192 -2.60864 0.54951 -0.55432 2.60383 -3.13895 -1.02808 1.03100 1.02003 3.13089 -1.09321 -1.00511 1.10576 -3.11835 -0.01627 -3.13758 3.10970 -0.01161 -0.00570 3.13801 -3.13176 0.01195 -3.13874 0.00400 1.00536 -2.13509 -0.99632 2.14642 0.10872 -3.11716 -3.05225 0.00505 3.13754 -0.01284 -0.00606 3.12675 -0.03910 3.05563 -3.09300 0.00173 3.09530 -0.00121 -0.03753 -3.13404 -0.00010 -0.00001 -0.00005 -0.00039 0.00003 0.00037 0.00007 -0.00021 0.00011 -0.00004 0.00002 0.00006 -0.00006 0.00005 0.00006 0.00010 0.00013 0.00015 0.00004 0.00004 0.00011 0.00010 0.00012 0.00005 0.00004 0.00002 0.00005 0.00004 0.00004 0.00003 0.00004 0.00005 0.00007 0.00029 -0.00003 -0.00006 0.00009 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00010 0.00002 0.00008 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00010 -0.00012 0.00006 0.00001 -0.00007 0.00001 -0.00014 0.00013 0.00009 -0.00005 -0.00004 0.00004 0.00006 -0.00010 0.00006 0.00000 -0.00006 -0.00010 0.00011 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00087 -0.00065 -0.00060 -0.00043 -0.00003 -0.00001 0.00005 -0.00058 0.00012 -0.00018 -0.00004 0.00003 -0.00025 0.00019 0.00022 0.00008 0.00022 0.00040 0.00003 0.00003 -0.00003 0.00021 0.00002 0.00003 0.00011 0.00017 0.00011 0.00007 0.00003 0.00001 0.00009 0.00007 0.00048 0.00143 -0.00005 0.00015 -0.00013 0.00022 0.00021 0.00015 0.00019 0.00002 -0.00084 -0.00032 -0.00028 0.00060 -0.00005 0.00003 0.00011 -0.00005 -0.00010 0.00007 0.00030 0.00037 -0.00066 0.00039 0.00014 -0.00053 0.00026 -0.00090 0.00063 0.00038 -0.00017 -0.00021 0.00004 0.00039 -0.00041 0.00031 -0.00015 -0.00015 -0.00006 0.00036 -0.00030 0.00026 0.00025 -0.00009 -0.00033 -0.00005 -0.00004 0.00013 0.00010 0.00000 -0.00004 0.00004 -0.00023 0.00005 -0.00013 0.00281 0.00301 -0.00046 -0.00068 0.00064 0.00085 -0.00212 -0.00190 -0.00719 -0.00709 -0.00714 -0.00453 -0.00444 -0.00449 -0.00042 -0.00052 -0.00029 -0.00309 -0.00318 -0.00295 0.00044 0.00067 0.00097 0.00120 0.00016 0.00039 -0.00046 -0.00054 -0.00036 -0.00099 -0.00107 -0.00090 -0.00011 -0.00019 -0.00001 0.00057 0.00018 0.00035 -0.00004 -0.00062 -0.00047 -0.00040 -0.00025 0.00008 -0.00011 0.00012 -0.00008 0.00012 -0.00008 0.00022 -0.00004 0.00059 0.00033 0.00036 0.00046 0.00022 0.00032 -0.00132 -0.00057 -0.00111 -0.00036 0.00082 0.00011 0.00072 0.00001 -0.00018 0.00015 -0.00009 -0.00045 0.00005 0.00032 -0.00005 -0.00006 0.00016 -0.00001 0.00002 0.00011 -0.00005 -0.00001 -0.00002 0.00010 0.00000 0.00016 0.00006 0.00005 0.00015 0.00002 0.00021 0.00001 0.00003 -0.00005 0.00003 0.00005 0.00005 0.00004 0.00002 0.00007 0.00011 0.00046 -0.00004 -0.00034 0.00038 -0.00006 -0.00014 -0.00017 0.00010 -0.00021 0.00049 -0.00015 0.00014 0.00000 -0.00001 0.00012 0.00018 -0.00010 -0.00006 -0.00015 -0.00007 0.00015 -0.00009 -0.00006 0.00002 0.00004 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0.00014 0.00011 0.00014 0.00012 0.00008 0.00005 0.00011 0.00014 0.00059 0.00189 -0.00010 -0.00019 0.00025 0.00017 0.00008 -0.00002 0.00029 -0.00019 -0.00035 -0.00047 -0.00014 0.00059 -0.00006 0.00016 0.00029 -0.00016 -0.00017 -0.00008 0.00022 0.00053 -0.00076 0.00033 0.00016 -0.00048 0.00013 -0.00087 0.00075 0.00049 -0.00027 -0.00021 0.00018 0.00045 -0.00059 0.00034 -0.00002 -0.00031 -0.00032 0.00061 -0.00029 0.00027 0.00015 0.00000 -0.00020 -0.00011 -0.00012 0.00006 0.00002 0.00016 -0.00004 -0.00005 -0.00017 0.00013 -0.00015 0.00258 0.00242 -0.00101 -0.00087 0.00030 0.00019 -0.00203 -0.00214 -0.00360 -0.00362 -0.00356 -0.00135 -0.00136 -0.00130 0.00010 0.00009 0.00019 -0.00217 -0.00217 -0.00208 -0.00108 -0.00029 -0.00056 0.00024 -0.00095 -0.00015 0.00039 0.00026 0.00045 0.00000 -0.00014 0.00005 0.00035 0.00022 0.00040 0.00009 0.00062 -0.00067 -0.00013 -0.00053 -0.00075 0.00023 0.00000 0.00001 -0.00030 -0.00004 -0.00035 0.00022 -0.00009 0.00075 0.00082 0.00024 0.00030 -0.00027 0.00032 -0.00005 0.00053 -0.00134 -0.00023 -0.00147 -0.00036 0.00131 0.00025 0.00073 -0.00034 4.09049 4.09084 4.08050 2.65537 1.88193 2.36209 2.63287 2.48229 2.59154 2.77953 2.77310 2.86938 2.92322 2.08483 2.08337 2.68711 2.69202 2.86262 2.09101 2.09099 2.71255 2.66327 2.70423 2.65833 2.06258 2.08635 2.09217 2.07934 2.09083 2.09222 2.08406 2.09273 1.90269 2.16227 2.11265 2.11765 2.05268 1.94436 1.92284 1.92996 1.90112 1.90151 1.86193 2.13553 2.12615 2.02139 1.95624 1.93618 1.93865 1.88660 1.88716 1.85509 2.09713 2.01114 2.17475 2.12191 2.02529 2.13599 2.09941 2.16144 2.01901 2.08606 2.10062 2.09648 2.11130 2.04191 2.12912 2.12743 1.93482 2.22094 2.14228 2.15050 1.99009 1.92997 1.88942 1.92703 1.90846 1.89813 1.91073 1.93415 1.92240 1.93428 1.89164 1.88969 1.89043 -0.00065 -3.14145 -2.09002 1.14298 -3.05593 0.11443 0.04427 -3.12368 -3.11922 -0.00398 2.03449 -0.05583 -2.14717 -1.08599 3.10687 1.01553 2.11364 0.02055 -2.07110 -1.04912 3.14098 1.04932 1.56203 -1.56220 -2.60920 0.54975 -0.55527 2.60368 -3.13856 -1.02782 1.03144 1.02002 3.13076 -1.09316 -1.00475 1.10598 -3.11794 -0.01618 -3.13696 3.10903 -0.01175 -0.00623 3.13726 -3.13153 0.01195 -3.13874 0.00370 1.00531 -2.13544 -0.99611 2.14633 0.10947 -3.11634 -3.05202 0.00535 3.13727 -0.01253 -0.00611 3.12728 -0.04045 3.05540 -3.09447 0.00138 3.09661 -0.00097 -0.03680 -3.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000070 0.006763 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199559e-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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 12 13 14 14 17 18 18 18 19 19 19 11 12 15 16 32 16 13 17 17 18 19 9 10 20 21 11 12 16 22 23 13 14 15 15 24 25 26 27 28 29 30 31 2.1651 2.165 2.1597 1.4056 0.9959 1.2498 1.3933 1.3139 1.3712 1.471 1.4675 1.5183 1.5471 1.1031 1.1024 1.4219 1.4244 1.5145 1.1065 1.1065 1.4354 1.4092 1.4309 1.4067 1.0914 1.104 1.1071 1.1003 1.1064 1.1071 1.1028 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 13 17 17 18 9 9 9 10 10 20 8 8 11 8 8 8 16 16 22 1 1 9 2 2 9 6 6 11 12 12 15 3 3 13 4 4 5 6 6 7 7 7 7 26 26 27 7 7 7 29 29 30 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 32 17 18 19 19 10 20 21 20 21 21 11 12 12 16 22 23 22 23 23 9 13 13 9 14 14 11 15 15 15 24 24 13 14 14 5 10 10 7 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.9823 123.7806 121.0515 121.3435 117.596 111.3943 110.1665 110.5796 108.9095 108.959 106.7005 122.3835 121.8273 115.7828 112.0879 110.9262 111.0598 108.1031 108.1357 106.2934 120.144 115.1996 124.6472 121.558 116.0312 122.4107 120.2801 123.8912 115.6377 119.4945 120.3724 120.1311 120.9582 116.9669 122.0235 121.8736 110.858 127.2683 122.762 123.1793 114.0406 110.5634 108.247 110.4109 109.3581 108.761 109.4836 110.8153 110.144 110.8166 108.3852 108.2738 108.3233 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 32 32 17 17 13 13 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 10 10 20 20 21 21 9 9 9 20 20 20 21 21 21 8 8 12 12 8 8 11 11 8 8 22 22 23 23 1 1 9 9 2 2 9 9 6 6 11 11 12 12 24 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 16 16 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 10 11 15 7 25 6 25 6 25 26 27 28 26 27 28 29 30 31 29 30 31 11 12 11 12 11 12 16 22 23 16 22 23 16 22 23 1 13 1 13 2 14 2 14 4 5 4 5 4 5 6 15 6 15 15 24 15 24 3 14 3 14 3 13 3 -0.0448 -179.983 -119.8966 65.3495 -175.0345 6.6064 2.5191 -178.9846 -178.6016 -0.1054 116.7744 -2.9914 -122.82 -62.1455 178.0886 58.2601 121.0974 1.1724 -118.6762 -59.986 180.089 60.2404 89.56 -89.4912 -149.4642 31.4847 -31.7603 149.1885 -179.8485 -58.9047 59.0718 58.4432 179.387 -62.6365 -57.5883 63.3554 -178.6681 -0.9322 -179.7701 178.1725 -0.6654 -0.3263 179.7948 -179.4365 0.6846 -179.8367 0.2292 57.6026 -122.3314 -57.0852 122.9808 6.2294 -178.6 -174.8813 0.2894 179.7679 -0.7358 -0.3469 179.1493 -2.2405 175.0748 -177.2159 0.0994 177.3475 -0.0695 -2.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 584.8540100000002 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.113804 0.000000 6.107529 5.959026 0.000000 5.545182 5.590812 9.429594 0.000000 4.938973 5.073579 9.159665 2.271378 0.000000 3.222679 6.290552 3.257495 7.839340 7.465596 0.000000 4.501010 8.339829 4.547818 9.021024 9.066882 2.410553 0.000000 3.262499 3.293559 6.385618 3.729357 2.787262 4.941351 6.829404 0.000000 3.067637 3.078817 4.886008 4.919622 4.280287 3.703050 5.743924 1.499935 0.000000 3.794035 3.828745 7.132979 2.389513 2.415642 5.657429 7.164873 1.529890 2.532879 0.000000 2.120371 4.383542 4.382686 5.659651 5.109779 2.429281 4.451975 2.512237 1.394861 3.366356 0.000000 4.383728 2.096970 4.336126 5.650190 5.131048 4.194952 6.287253 2.502692 1.394845 3.356827 2.416019 0.000000 3.064143 4.885611 3.077312 6.898137 6.473568 1.405262 3.630992 3.793015 2.415941 4.593785 1.394924 2.789708 0.000000 4.910186 3.008488 3.010818 6.890256 6.490284 3.697510 5.735329 3.786650 2.415927 4.586712 2.789818 1.394806 2.416012 0.000000 4.381271 4.334427 2.097296 7.436810 7.064967 2.420681 4.440819 4.289583 2.789669 5.094660 2.416032 2.415941 1.394845 1.394914 0.000000 4.652853 4.746451 8.610493 1.355825 1.224419 6.988295 8.433541 2.516143 3.864068 1.509597 4.677762 4.686017 5.988406 5.994754 6.548941 0.000000 3.642718 6.957704 3.681375 7.969367 7.940969 1.296236 1.383387 5.563934 4.402489 5.969069 3.159501 4.904292 2.291902 4.395772 3.150060 7.307536 0.000000 5.023486 9.216585 5.073616 10.049555 9.847753 2.944451 1.455986 7.617205 6.545276 8.143540 5.185463 7.123813 4.341093 6.534950 5.172334 9.353469 2.472132 0.000000 5.545226 9.135133 5.297945 9.496496 9.857961 3.702792 1.456061 7.741888 6.699712 7.836496 5.511207 7.173678 4.736663 6.597305 5.386222 9.094367 2.474230 2.478843 0.000000 4.231558 2.801815 6.847282 3.994694 2.692990 5.754502 7.783323 1.095468 2.156052 2.161347 3.361695 2.677973 4.525119 4.043135 4.795787 2.733409 6.484715 8.519888 8.733785 0.000000 2.777384 4.255469 6.878651 3.998624 2.644986 5.010698 6.862389 1.094913 2.158106 2.168230 2.699840 3.352795 4.062679 4.522956 4.805109 2.712722 5.695663 7.497606 7.866771 1.672608 0.000000 3.269930 4.644140 7.010161 2.636006 3.099497 5.223824 6.435284 2.175379 2.791104 1.094957 3.183335 3.779673 4.355874 4.808845 5.046701 2.117243 5.341543 7.468066 7.009806 3.075324 2.567764 0.000000 4.644843 3.287673 7.018993 2.615437 3.103449 6.012564 7.501494 2.172649 2.811931 1.095085 3.817246 3.188828 4.847477 4.369709 5.075391 2.119100 6.261249 8.582396 8.068203 2.530763 3.075926 1.770899 0.000000 5.998359 3.050963 3.053945 7.597529 7.252129 4.573900 6.496942 4.657416 3.402235 5.389380 3.877991 2.155996 3.402057 1.088174 2.155690 6.755904 5.213797 7.286369 7.271184 4.747365 5.460321 5.693286 5.008034 0.000000 3.843944 6.589773 3.843314 7.396722 7.646694 2.088753 2.061277 5.340990 4.223530 5.499673 3.184007 4.650050 2.494413 4.207995 3.163343 6.873685 1.106604 3.409048 2.557573 6.288845 5.634174 4.818873 5.658730 4.987734 0.000000 5.758610 9.362925 4.620050 10.751429 10.485606 3.195139 2.100220 8.095855 6.898138 8.723955 5.597833 7.293822 4.549923 6.524342 5.130031 10.003379 2.910418 1.094663 2.984061 8.926105 8.043526 8.131964 9.088010 7.152890 3.851386 0.000000 4.400291 8.959462 5.298131 9.710680 9.298277 2.742057 2.111392 7.143027 6.166614 7.791827 4.783407 6.867683 4.107622 6.415411 5.100039 8.922210 2.680568 1.095160 3.362272 8.014242 6.893278 7.171359 8.339282 7.245909 3.723444 1.778577 0.000000 5.694909 10.221758 6.094962 10.680002 10.564129 3.981360 2.118605 8.477561 7.487305 8.910333 6.113851 8.132070 5.363700 7.584287 6.232174 10.057276 3.366370 1.094964 2.600427 9.419423 8.305442 8.156605 9.382385 8.342284 4.167786 1.775848 1.763144 0.000000 6.050964 10.122948 6.298888 10.125157 10.495309 4.507703 2.116171 8.520969 7.566241 8.586673 6.324411 8.142082 5.638605 7.621637 6.390559 9.760543 3.350257 2.629245 1.094910 9.541439 8.546858 7.701987 8.894286 8.328354 3.541301 3.243846 3.506748 2.277473 0.000000 5.356634 8.764249 5.563418 8.748050 9.319429 3.950009 2.113794 7.343719 6.402311 7.242038 5.327539 6.900214 4.732776 6.452077 5.387247 8.468639 2.655224 3.383906 1.095179 8.362549 7.538250 6.360545 7.419087 7.142318 2.294719 3.975398 4.107664 3.547539 1.763110 0.000000 6.373708 9.351571 4.978120 10.188039 10.572422 4.102301 2.099751 8.317791 7.156537 8.448567 6.038986 7.436550 5.080188 6.681439 5.467583 9.780714 2.958291 2.932722 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0.81386 0.73446 0.74837 0.83589 0.89127 0.84864 0.10856 0.12493 0.29804 1.17460 0.81400 0.81045 0.19605 0.88026 0.76234 0.81609 0.13941 0.15289 0.07405 1.17442 0.81435 0.77272 0.39470 0.84106 0.80231 0.93047 0.07006 0.12171 0.22934 1.17421 0.81440 0.73515 0.69573 0.90001 0.95741 0.85333 0.17153 0.20145 0.12732 1.17422 0.81438 0.73657 0.68483 0.94096 0.94358 0.82181 0.18761 0.19946 0.10672 0.51134 0.21524 0.51054 0.20985 0.51033 0.21820 0.51000 0.21727 0.51510 0.21264 0.51643 0.26673 0.51453 0.23904 0.51055 0.21830 0.51510 0.27066 0.51451 0.25550 0.51447 0.24833 0.51610 0.24295 0.47755 0.14238 -3.3626 3.1097 3.7436 5.9154 -131.3056 -148.1576 -159.1845 -8.1244 0.9888 2.3278 14.9103 -1.9417 -12.9686 -8.1244 0.9888 2.3278 -54.0032 184.1834 17.8986 10.2857 130.2877 83.2703 -10.6777 60.4079 15.3341 8.4919 -7300.4354 -4028.5170 -856.9038 19.0680 272.5675 79.5883 170.8838 -25.1990 214.8014 -1757.2517 -1574.3187 -834.4567 179.3192 24.8203 -32.9852 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 0 584.8540100000002 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.267250 0.000000 6.179199 6.048877 0.000000 5.651798 5.695634 9.536805 0.000000 5.186440 5.231624 9.402616 2.322305 0.000000 3.156139 6.412251 3.391334 7.900436 7.648808 0.000000 4.760487 8.616076 4.346939 9.639472 9.660239 2.357244 0.000000 3.374440 3.403780 6.540113 3.780120 2.886661 5.026115 7.220000 0.000000 3.130731 3.153489 5.022230 4.937469 4.391497 3.781491 6.043850 1.518337 0.000000 3.881950 3.923747 7.262019 2.405328 2.479573 5.729609 7.697018 1.547061 2.532285 0.000000 2.165147 4.455714 4.460486 5.706653 5.284164 2.453186 4.689812 2.576731 1.421861 3.402884 0.000000 4.443006 2.165046 4.405918 5.699107 5.280987 4.249439 6.474433 2.572058 1.424434 3.396984 2.410933 0.000000 3.065044 5.021734 3.144994 6.973231 6.694806 1.393255 3.652914 3.921175 2.530313 4.681834 1.435353 2.859312 0.000000 4.963373 3.057984 3.065670 6.935152 6.657848 3.772670 5.816275 3.877147 2.483285 4.640486 2.799713 1.409217 2.482136 0.000000 4.406109 4.400237 2.159668 7.475918 7.245662 2.492383 4.436974 4.383681 2.865363 5.148901 2.425906 2.432428 1.430899 1.406707 0.000000 4.793851 4.838476 8.752180 1.405629 1.249803 7.078299 9.005796 2.539558 3.881653 1.514537 4.746754 4.741106 6.100415 6.061411 6.621478 0.000000 3.985630 7.275601 3.476160 8.517561 8.562471 1.313909 1.371235 6.024647 4.780401 6.491915 3.490999 5.147173 2.388139 4.513374 3.171400 7.864945 0.000000 4.908409 9.230881 5.081642 10.265137 9.997140 2.845703 1.470960 7.617189 6.531139 8.285934 5.139780 7.074521 4.232512 6.496941 5.129186 9.503856 2.474835 0.000000 5.938464 9.657520 5.078224 10.474831 10.746402 3.695637 1.467472 8.383562 7.211571 8.680437 5.906613 7.568496 4.862111 6.834740 5.485118 9.991891 2.475313 2.513377 0.000000 4.379350 2.867709 6.976662 4.064201 2.811974 5.841378 8.114640 1.103149 2.162675 2.171748 3.425271 2.724185 4.654629 4.109629 4.875687 2.765264 6.898147 8.468289 9.311516 0.000000 2.854787 4.401564 7.014436 4.061906 2.798324 5.039303 7.168147 1.102368 2.167313 2.171812 2.741234 3.425636 4.155427 4.612350 4.884590 2.759023 6.101000 7.383595 8.393893 1.769486 0.000000 3.320647 4.740693 7.131824 2.629665 3.170681 5.281282 7.035406 2.200097 2.790717 1.106464 3.206607 3.809856 4.416349 4.851358 5.085226 2.135300 5.896901 7.681971 7.930334 3.098883 2.545677 0.000000 4.700781 3.369040 7.105080 2.626180 3.174220 6.060191 8.006862 2.201787 2.794077 1.106460 3.815620 3.202102 4.898173 4.385651 5.086653 2.135722 6.727994 8.737807 8.905643 2.542568 3.099753 1.770724 0.000000 6.054650 3.079450 3.093974 7.642506 7.412193 4.658060 6.536941 4.746828 3.467009 5.446347 3.891081 2.175390 3.466276 1.091393 2.170557 6.820479 5.276744 7.255198 7.459001 4.807672 5.555001 5.741467 5.031156 0.000000 4.474039 7.140052 3.408162 8.336923 8.652836 2.129035 2.081463 6.154062 4.894059 6.409792 3.769396 5.113529 2.705526 4.422722 3.196779 7.825660 1.103987 3.435137 2.595909 7.032000 6.390066 5.776959 6.490486 5.093636 0.000000 5.920243 9.825295 5.146921 11.263139 10.940858 3.585369 2.129142 8.466379 7.301404 9.211970 5.957342 7.701560 4.914362 6.978073 5.595734 10.466158 3.184561 1.107054 2.820564 9.255060 8.267235 8.661076 9.616893 7.622988 4.063250 0.000000 4.223131 8.527529 4.878566 9.699275 9.229447 2.343926 2.094721 6.836958 5.794488 7.646957 4.431936 6.393090 3.643900 5.921524 4.625029 8.830537 2.526764 1.100276 3.424330 7.635181 6.545219 7.139128 8.157523 6.732824 3.619088 1.801023 0.000000 5.066872 9.989632 6.138330 10.476002 10.248846 3.621711 2.126722 8.076611 7.132961 8.654843 5.714823 7.827823 4.999376 7.375938 6.037589 9.774821 3.217187 1.106382 2.789630 8.984566 7.736992 7.964760 9.188971 8.194955 4.092785 1.799308 1.801870 0.000000 6.097366 10.388849 6.134092 10.670080 10.994363 4.344169 2.129294 8.818523 7.773851 9.031534 6.430079 8.283912 5.556187 7.678338 6.348064 10.251635 3.212595 2.807846 1.107129 9.802497 8.732146 8.196116 9.337320 8.375074 3.377401 3.221786 3.777450 2.629289 0.000000 6.084458 9.313895 4.881040 10.112050 10.585836 3.877422 2.117597 8.239335 7.051323 8.389262 5.851526 7.309060 4.812940 6.552173 5.289045 9.732870 2.564217 3.444515 1.102778 9.166993 8.375407 7.624630 8.496848 7.116422 2.197602 3.807238 4.210490 3.785060 1.792210 0.000000 6.854953 10.275520 5.171808 11.478625 11.682827 4.344964 2.129479 9.218705 7.970204 9.604741 6.685014 8.207280 5.516563 7.337677 5.967355 10.951088 3.198925 2.809815 1.107350 10.095482 9.246545 8.908207 9.796481 7.856411 3.355145 2.665711 3.795276 3.177102 1.794656 1.791691 0.000000 6.360864 6.405370 10.485750 0.995867 2.392508 8.779604 10.518896 4.502360 5.777890 3.271536 6.563633 6.556555 7.873831 7.836530 8.402449 1.969315 9.427405 11.085631 11.368635 4.661064 4.656432 3.543040 3.540835 8.532743 9.283684 12.096499 10.494207 11.251790 11.522272 11.033759 12.383661 0.000000 0.1484855 0.0962634 0.0612613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 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 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 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= 9453 NPrTT= 46449 LenC2= 8246 LenP2D= 26341. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 4.61D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -758.015911705495 -757.960622508297 0.055289197198 -758.229150317548 -0.268527809251 -758.112588709431 0.116561608117 -758.298991070741 -0.186402361310 -758.333207926805 -0.034216856064 -758.334348659128 -0.001140732323 -758.334808116332 -0.000459457204 -758.334864594750 -0.000056478418 -758.334866354126 -0.000001759376 -758.334867176481 -0.000000822355 -758.334867201000 -0.000000024519 -758.334867204446 -0.000000003446 -758.334867205419 -0.000000000973 -758.334867205466 -0.000000000048 -758.334867205460 0.000000000006 -758.334867205 16 7.318724554262e+02 -4.276722155934e+03 1.525034471829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295666424. IVT= 166439 IEndB= 166439 NGot= 2818572288 MDV= 2528229755 LenX= 2528229755 LenY= 2528181353 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.32294875e+00 1.22346091e+00 1.47286490e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 53 53 53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004257656 0.009862152 -0.002892962 0.014305484 -0.011414379 0.004404011 -0.013897905 -0.005883243 0.001883870 -0.001138661 0.009505808 0.030531757 0.024013300 0.003238666 -0.038135178 -0.007267079 -0.000401217 -0.016403807 0.013148511 0.001173903 -0.012766994 0.011758020 0.001778601 -0.013301135 0.031187354 0.015060173 -0.006114914 0.000833643 0.001971586 0.000799256 0.006333746 -0.002271031 0.000039025 -0.011512900 -0.004987508 0.002087531 -0.030637754 0.017421274 -0.008887727 -0.001284705 -0.015366396 0.004444205 0.010557815 -0.012855837 0.003935009 -0.025102107 -0.016464029 0.004458433 -0.014640459 0.016338782 0.029575587 -0.000300090 -0.002609271 -0.008270319 0.004139939 -0.002792509 0.005861928 0.004109533 -0.008429052 0.005058311 -0.005164218 0.009171655 -0.000606680 -0.005522450 0.003583847 0.004530559 -0.000863401 -0.003354930 0.006997911 -0.000581695 -0.002990192 0.000926854 -0.000091120 0.000889516 0.002203685 -0.006027676 -0.006637928 -0.004614187 0.004486824 -0.002821704 -0.003397483 -0.002127244 0.004707769 0.004141094 -0.002083363 0.004165680 -0.003283486 0.004847144 -0.000207818 0.003809683 -0.007254376 -0.004071720 0.006890725 0.010033545 0.004689353 -0.003904562 0.038135178 0.010877931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.356639890946 -758.356830134452 -0.000190243506 -758.356826757860 0.000003376591 -758.356831227707 -0.000004469847 -758.356831277270 -0.000000049563 -758.356831344539 -0.000000067269 -758.356831347567 -0.000000003028 -758.356831347966 -0.000000000399 -758.356831347994 -0.000000000029 -758.356831347981 0.000000000014 -758.356831348 10 7.308983769590e+02 -4.228971441300e+03 1.501760456195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295666424. IVT= 166439 IEndB= 166439 NGot= 2818572288 MDV= 2528229755 LenX= 2528229755 LenY= 2528181353 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= 24090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.03648 0.96251 1.07656 0.72201 1.02471 0.82434 0.35260 0.80922 0.04231 0.01483 0.03150 1.03715 0.96442 0.84089 0.93138 1.05678 0.49723 0.64273 0.85011 0.01748 0.02885 0.03032 1.03652 0.95884 0.80664 0.97932 1.04175 0.45207 0.70760 0.83057 0.01686 0.03124 0.03150 1.13238 0.85936 0.95533 0.89040 1.08197 1.19653 1.16273 0.29989 0.43843 0.39784 1.13255 0.85915 0.97802 0.85497 1.19856 1.08750 1.08775 0.37791 0.39282 0.26026 1.15947 0.83067 0.85520 0.73420 0.93443 0.98233 1.08530 0.04232 0.25596 0.25361 1.15914 0.83124 0.82318 0.65001 1.00622 1.12927 0.95254 0.13745 0.33163 0.04758 1.17423 0.81414 0.72007 0.69286 0.86630 0.93227 0.88845 0.12902 0.30112 0.12678 1.17440 0.81391 0.75573 0.37647 0.91022 0.87951 0.78991 -0.16343 -0.37869 0.10592 1.17424 0.81417 0.72809 0.63199 0.86131 0.91964 0.90732 0.10788 0.17618 0.13350 1.17454 0.81373 0.73315 0.82768 0.91678 0.75971 0.83694 0.22493 0.13445 0.30160 1.17452 0.81385 0.73661 0.75768 0.81325 0.86164 0.84881 0.14973 0.13970 0.29178 1.17436 0.81399 0.76395 0.32956 0.87705 0.89032 0.81544 -0.12774 -0.18421 0.10646 1.17438 0.81401 0.75913 0.48773 0.88470 0.94159 0.79408 -0.15551 0.19755 0.19311 1.17453 0.81388 0.73814 0.73622 0.80902 0.87506 0.83892 0.14901 0.09880 0.29475 1.17472 0.81397 0.81219 0.23646 0.86743 0.73931 0.80367 0.13327 0.16295 0.06427 1.17444 0.81436 0.77592 0.38799 0.82836 0.78774 0.94639 0.04158 0.14791 0.23123 1.17424 0.81440 0.73319 0.71076 0.95785 0.94310 0.79318 0.20282 0.19178 0.09938 1.17426 0.81441 0.73584 0.69007 0.89628 0.94582 0.84614 0.15423 0.20034 0.12621 0.50806 0.22379 0.50775 0.21844 0.50459 0.21988 0.50478 0.21991 0.51188 0.21613 0.51459 0.23838 0.50988 0.26166 0.50323 0.20141 0.51030 0.26352 0.51001 0.25571 0.51133 0.26086 0.50994 0.25538 0.47336 0.15047 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 I I I O O N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.102918 0.102663 0.107096 -0.414860 -0.229504 -0.133473 -0.068268 -0.645233 0.736052 -0.454317 -0.723511 -0.587558 0.540817 -0.090780 -0.528322 0.191766 -0.135925 -0.620706 -0.583605 0.268148 0.273809 0.275527 0.275316 0.271989 0.247032 0.228460 0.295354 0.226178 0.234277 0.227811 0.234684 0.376164 0.00000 -1.92028685e+00 1.02006871e+00 1.29627415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8809 2.5928 3.2948 6.4344 -127.1512 -150.9743 -159.2784 -9.1417 0.5588 2.1500 18.6501 -5.1730 -13.4771 -9.1417 0.5588 2.1500 -112.6630 161.2419 -17.0999 4.3213 121.0947 72.7307 -32.8952 50.2730 -0.7195 6.4156 -7840.5177 -3982.7396 -802.1280 70.7750 450.9742 126.4940 225.5852 211.5741 284.8815 -1924.3208 -1712.8451 -835.6768 196.5015 93.2922 -12.0183 0 -758.3568313 9.888E-9 1.342E-4 13.8659085,-3.8459908,-10.0199177,-6.7966035,0.415481,1.5984774 C01 [X(C12H13I3N2O2)] -1.9202868 1.0200687 1.2962742 @ 0.000024235 -0.000098201 0.000032293 -0.000018833 -0.000001897 0.000019603 0.000035566 0.000034497 0.000013099 -0.000189519 -0.000195375 -0.000339078 0.000135222 -0.000038235 -0.000352198 -0.000236029 -0.000001338 0.000277939 -0.000108889 0.000159338 -0.000138291 0.000065716 0.000055904 0.000106794 -0.000070921 -0.000088598 -0.000016414 -0.000179808 -0.000120737 -0.000110366 -0.000003368 0.000400664 -0.000113127 0.000205876 -0.000156686 0.000036720 0.000224013 -0.000021440 -0.000091166 -0.000042633 0.000130072 -0.000044196 -0.000288010 -0.000200226 0.000077284 0.000150621 0.000282843 0.000640330 0.000231229 -0.000113506 -0.000138413 0.000051230 -0.000061964 0.000089319 0.000058759 -0.000032430 -0.000014951 0.000019518 -0.000054223 -0.000018532 -0.000006475 0.000046624 -0.000034158 -0.000005146 0.000029851 0.000034536 0.000016334 -0.000005618 0.000048540 0.000002408 -0.000039617 0.000028943 -0.000039173 0.000032189 0.000028882 -0.000042029 -0.000011258 -0.000031940 0.000026311 -0.000015530 -0.000030411 -0.000002833 0.000040406 -0.000019349 -0.000001669 0.000035872 -0.000003006 0.000008019 -0.000011359 0.000029163 -0.000055560 -0.000001634 0.000009925 0.000035836 0.000021615 0.000022228 584.8540100000002 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005241 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H13I3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 584.8540100000002 0 1 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8338.inp" -scrdir="/scratch/" chk=000005241-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005241 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 32 127 127 127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000624 0.000159 0.085592 0.030314 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.528378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.9558006496 219 493 219 68 68 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 0 584.8540100000002 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.267250 0.000000 6.179199 6.048877 0.000000 5.651798 5.695634 9.536806 0.000000 5.186439 5.231624 9.402616 2.322304 0.000000 3.156139 6.412250 3.391334 7.900436 7.648807 0.000000 4.760487 8.616075 4.346939 9.639472 9.660239 2.357244 0.000000 3.374440 3.403780 6.540114 3.780120 2.886661 5.026115 7.220000 0.000000 3.130731 3.153489 5.022230 4.937468 4.391497 3.781490 6.043849 1.518337 0.000000 3.881950 3.923746 7.262020 2.405329 2.479573 5.729609 7.697018 1.547061 2.532284 0.000000 2.165147 4.455714 4.460486 5.706653 5.284164 2.453186 4.689813 2.576731 1.421861 3.402884 0.000000 4.443006 2.165046 4.405918 5.699107 5.280986 4.249439 6.474433 2.572058 1.424434 3.396983 2.410933 0.000000 3.065043 5.021734 3.144994 6.973231 6.694806 1.393255 3.652914 3.921175 2.530313 4.681834 1.435353 2.859313 0.000000 4.963373 3.057984 3.065670 6.935153 6.657848 3.772669 5.816275 3.877147 2.483286 4.640486 2.799713 1.409217 2.482136 0.000000 4.406109 4.400237 2.159668 7.475918 7.245662 2.492383 4.436974 4.383681 2.865363 5.148901 2.425906 2.432428 1.430899 1.406707 0.000000 4.793851 4.838477 8.752180 1.405629 1.249802 7.078298 9.005795 2.539557 3.881652 1.514537 4.746753 4.741106 6.100414 6.061411 6.621478 0.000000 3.985630 7.275600 3.476160 8.517562 8.562470 1.313909 1.371235 6.024647 4.780401 6.491915 3.491000 5.147173 2.388138 4.513374 3.171400 7.864944 0.000000 4.908409 9.230880 5.081642 10.265137 9.997140 2.845704 1.470960 7.617189 6.531139 8.285933 5.139780 7.074521 4.232512 6.496941 5.129186 9.503856 2.474835 0.000000 5.938464 9.657519 5.078224 10.474831 10.746401 3.695637 1.467472 8.383562 7.211571 8.680436 5.906613 7.568496 4.862110 6.834740 5.485118 9.991890 2.475313 2.513377 0.000000 4.379349 2.867709 6.976662 4.064201 2.811975 5.841377 8.114639 1.103149 2.162675 2.171748 3.425270 2.724184 4.654628 4.109629 4.875686 2.765264 6.898147 8.468288 9.311515 0.000000 2.854787 4.401565 7.014437 4.061906 2.798324 5.039303 7.168147 1.102368 2.167313 2.171812 2.741234 3.425637 4.155427 4.612351 4.884590 2.759022 6.101000 7.383595 8.393893 1.769486 0.000000 3.320646 4.740693 7.131824 2.629666 3.170681 5.281281 7.035405 2.200096 2.790717 1.106464 3.206606 3.809855 4.416348 4.851358 5.085226 2.135300 5.896901 7.681971 7.930333 3.098882 2.545677 0.000000 4.700781 3.369040 7.105080 2.626181 3.174220 6.060191 8.006862 2.201787 2.794076 1.106460 3.815619 3.202101 4.898172 4.385651 5.086653 2.135723 6.727994 8.737807 8.905643 2.542568 3.099754 1.770724 0.000000 6.054650 3.079449 3.093975 7.642506 7.412193 4.658059 6.536941 4.746827 3.467010 5.446346 3.891081 2.175390 3.466276 1.091393 2.170557 6.820479 5.276744 7.255198 7.459000 4.807672 5.555001 5.741466 5.031155 0.000000 4.474039 7.140051 3.408162 8.336923 8.652835 2.129034 2.081463 6.154062 4.894059 6.409792 3.769396 5.113529 2.705525 4.422721 3.196778 7.825660 1.103987 3.435137 2.595909 7.031999 6.390066 5.776959 6.490485 5.093636 0.000000 5.920243 9.825294 5.146921 11.263139 10.940857 3.585369 2.129141 8.466379 7.301404 9.211970 5.957342 7.701560 4.914362 6.978073 5.595734 10.466158 3.184561 1.107054 2.820564 9.255060 8.267235 8.661075 9.616893 7.622988 4.063249 0.000000 4.223131 8.527528 4.878566 9.699274 9.229447 2.343926 2.094720 6.836958 5.794488 7.646957 4.431936 6.393091 3.643900 5.921524 4.625030 8.830536 2.526764 1.100275 3.424330 7.635180 6.545219 7.139127 8.157523 6.732825 3.619087 1.801023 0.000000 5.066872 9.989632 6.138330 10.476002 10.248846 3.621712 2.126721 8.076611 7.132961 8.654843 5.714824 7.827823 4.999376 7.375938 6.037589 9.774820 3.217187 1.106382 2.789630 8.984565 7.736992 7.964760 9.188971 8.194955 4.092785 1.799308 1.801869 0.000000 6.097366 10.388849 6.134093 10.670081 10.994363 4.344170 2.129294 8.818524 7.773851 9.031534 6.430079 8.283913 5.556187 7.678339 6.348064 10.251635 3.212596 2.807846 1.107129 9.802497 8.732147 8.196116 9.337320 8.375075 3.377402 3.221786 3.777450 2.629289 0.000000 6.084457 9.313894 4.881040 10.112050 10.585836 3.877421 2.117597 8.239335 7.051323 8.389262 5.851526 7.309060 4.812939 6.552172 5.289044 9.732869 2.564217 3.444515 1.102778 9.166992 8.375407 7.624630 8.496848 7.116422 2.197602 3.807237 4.210490 3.785060 1.792211 0.000000 6.854954 10.275520 5.171809 11.478626 11.682827 4.344965 2.129480 9.218705 7.970204 9.604741 6.685015 8.207281 5.516564 7.337677 5.967355 10.951088 3.198926 2.809815 1.107351 10.095482 9.246545 8.908207 9.796481 7.856412 3.355146 2.665711 3.795276 3.177102 1.794656 1.791691 0.000000 6.360864 6.405370 10.485750 0.995867 2.392508 8.779603 10.518896 4.502360 5.777889 3.271537 6.563633 6.556555 7.873831 7.836531 8.402449 1.969315 9.427405 11.085631 11.368634 4.661064 4.656432 3.543040 3.540835 8.532743 9.283684 12.096499 10.494207 11.251790 11.522273 11.033759 12.383662 0.000000 C12H13I3N2O2 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 0 584.8540100000002 AuxInfo=1/0/N:18,19,8,10,14,17,9,12,15,16,11,13,2,3,1,6,7,4,5/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:32IIIOO1N2NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s9;s6s11;s12;s3s13s14;s4s5s10;s6s7;s7;s7;s8;s8;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1484855 0.0962634 0.0612613 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= 9453 NPrTT= 46449 LenC2= 8246 LenP2D= 26341. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 4.61D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -758.061666549686 -758.152354821099 -0.090688271413 -758.214948534545 -0.062593713446 -757.673562007095 0.541386527450 -758.307894975058 -0.634332967963 -758.345566072062 -0.037671097004 -758.356409589168 -0.010843517106 -758.356715272480 -0.000305683312 -758.356765322105 -0.000050049625 -758.356779346978 -0.000014024873 -758.356780095597 -0.000000748619 -758.356780135992 -0.000000040395 -758.356780147140 -0.000000011148 -758.356780147943 -0.000000000802 -758.356780148055 -0.000000000113 -758.356780148078 -0.000000000023 -758.356780148 16 7.308986483236e+02 -4.228972500253e+03 1.501761271131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295666780. IVT= 166795 IEndB= 166795 NGot= 2818572288 MDV= 2528229399 LenX= 2528229399 LenY= 2528180997 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571745 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295509743. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 6.59D+02 1.09D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 1.07D+02 3.00D+00. 96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 7.14D-01 8.69D-02. 96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 6.21D-04 2.00D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 1.16D-07 2.61D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 1.36D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 2.93D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.976 -21.635 267.704 -12.237 -5.731 118.096 564.191 -44.631 474.949 -38.994 -23.724 210.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2061.300S 2017-04-14T05:53:41.000+02:00 -18.80978 -18.76836 -14.05283 -13.99655 -10.03905 -9.99027 -9.97127 -9.96390 -9.96234 -9.96216 -9.95123 -9.94548 -9.93386 -9.93171 -9.92101 -9.91057 -1.01619 -0.93667 -0.90907 -0.85305 -0.80240 -0.74460 -0.71637 -0.70476 -0.67780 -0.66449 -0.64804 -0.64314 -0.62570 -0.60590 -0.55590 -0.54594 -0.53446 -0.51485 -0.48866 -0.47064 -0.45995 -0.44845 -0.43722 -0.42765 -0.41933 -0.41236 -0.40291 -0.38091 -0.37984 -0.37471 -0.37105 -0.36588 -0.36353 -0.35540 -0.34469 -0.33273 -0.32705 -0.32298 -0.31408 -0.30838 -0.28919 -0.27680 -0.27629 -0.24852 -0.24187 -0.23998 -0.23501 -0.23451 -0.23328 -0.21529 -0.20333 -0.18936 -0.09829 -0.06163 -0.05950 -0.05608 -0.05454 -0.05013 -0.02730 0.02084 0.02608 0.02985 0.03818 0.04495 0.04583 0.04729 0.05051 0.05226 0.05704 0.06852 0.07585 0.08295 0.09544 0.11698 0.12504 0.12766 0.13669 0.14015 0.14562 0.15122 0.15967 0.16472 0.16839 0.17060 0.17518 0.17919 0.18399 0.19760 0.20098 0.21124 0.21933 0.22088 0.22793 0.23730 0.26035 0.26485 0.27040 0.27556 0.27967 0.29654 0.30055 0.31091 0.31497 0.32210 0.32722 0.33277 0.33787 0.34355 0.34875 0.36492 0.36866 0.38241 0.38793 0.39404 0.40012 0.41112 0.42313 0.42910 0.43343 0.43988 0.44532 0.46081 0.46320 0.48399 0.49010 0.49414 0.49616 0.50679 0.52062 0.53261 0.55252 0.56319 0.58613 0.61539 0.62126 0.63626 0.63910 0.64612 0.65591 0.67639 0.69551 0.71915 0.74619 0.75808 0.77121 0.78304 0.80304 0.81130 0.81602 0.82402 0.84861 0.87094 0.89340 0.89685 0.90801 0.93648 0.93842 0.97295 0.99056 0.99538 1.00369 1.02070 1.02362 1.02996 1.05477 1.07874 1.08598 1.09249 1.09969 1.12915 1.13737 1.18969 1.21146 1.22892 1.23773 1.24078 1.27196 1.32930 1.35138 1.38792 1.41966 1.46349 1.57510 1.67462 12.90664 13.57906 13.88076 22.28369 22.39153 22.44132 22.50384 22.53970 22.56100 22.56461 22.61582 22.65729 22.66889 22.68057 22.79407 31.45199 31.55375 41.45407 41.52249 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 I I I O O N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.102852 0.102626 0.107151 -0.414859 -0.229493 -0.133572 -0.068159 -0.645213 0.735803 -0.454353 -0.723534 -0.587276 0.541012 -0.090873 -0.528305 0.191770 -0.136056 -0.620805 -0.583606 0.268158 0.273793 0.275526 0.275334 0.271979 0.247086 0.228488 0.295392 0.226205 0.234274 0.227804 0.234688 0.376163 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 I I I O O N N C C C C C C C C C C C C 0.102852 0.102626 0.107151 -0.038697 -0.229493 -0.133572 -0.068159 -0.103262 0.735803 0.096507 -0.723534 -0.587276 0.541012 0.181106 -0.528305 0.191770 0.111030 0.129280 0.113159 0.00000 -2.03762977e+00 6.84837960e-01 1.33797313e+00 3.45975673e+02 -2.16346325e+01 2.67703666e+02 -1.22370434e+01 -5.73113946e+00 1.18095806e+02 -8.3675 0.0005 0.0005 0.0006 2.8738 5.2290 20.5855 22.6732 22.8056 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 20.3937 22.6634 22.7526 29.4082 32.2928 45.9122 76.2219 85.4770 93.5411 101.3252 106.0396 112.3739 128.1925 141.0995 154.6313 158.8657 178.9951 207.7686 249.4780 266.2518 297.7463 309.0751 356.4694 362.1649 391.8692 407.8626 435.6233 493.5597 503.7343 510.1176 552.2142 575.1937 625.7514 633.6759 662.8813 668.0413 740.5502 765.8047 779.5076 863.1262 873.6607 880.4352 952.3316 958.2813 999.4338 1014.2420 1027.6230 1060.0434 1080.7271 1093.1483 1097.2855 1145.4380 1153.3622 1206.5223 1221.5939 1238.0262 1244.9790 1273.0140 1282.9827 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