Gaussian 09 GINC-KIMIK2033 CBGUSER 000016870 EM64L-G09RevD.01 22-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 190.13389999999993 0 1 AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24577.inp" -scrdir="/scratch/" chk=000016870.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016870 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 7 9 4 12 13 7 8 6 7 10 9 11 9 16 14 17 15 18 19 20 21 22 23 24 15 25 26 1.2268 1.2249 1.3656 1.4486 1.4486 1.4915 1.3387 1.3952 1.4772 1.4003 1.4721 1.3997 1.4768 1.0863 1.3954 1.0868 1.3949 1.0867 1.0961 1.095 1.0957 1.0956 1.0961 1.0952 1.3935 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 12 3 3 7 6 6 7 5 5 9 1 1 4 4 4 9 2 2 6 5 5 14 6 6 15 3 3 3 19 19 20 3 3 3 22 22 23 10 10 15 11 11 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 7 8 8 7 10 10 9 11 11 4 5 5 9 16 16 6 8 8 14 17 17 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 14 26 26 120.7675 120.7913 117.4404 115.9938 124.1947 119.8116 120.707 119.7637 119.5293 120.2762 120.1144 119.6094 121.2161 120.4637 118.3201 123.3016 120.9469 115.7509 121.7798 120.6366 117.5836 120.0255 121.3277 118.6467 119.9066 121.3004 118.793 112.617 110.1469 110.4607 108.2266 107.0892 108.1442 110.6823 111.5662 110.6163 107.148 108.0651 108.6259 120.1136 119.9336 119.9528 120.0761 119.9606 119.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 8 8 3 3 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 4 4 16 16 5 5 17 17 6 6 18 18 10 10 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 7 8 7 8 19 20 21 19 20 21 22 23 24 22 23 24 1 5 1 5 9 16 9 16 9 11 9 11 1 4 1 4 14 17 14 17 2 8 2 8 15 18 15 18 2 6 2 6 15 25 15 25 14 26 14 26 11 26 11 26 60.0006 -120.0014 -131.7353 48.2626 5.1997 -115.715 124.8836 -163.4457 75.6396 -43.7618 153.8034 34.5885 -86.4503 -37.554 -156.7689 82.1922 -0.0864 179.9781 179.9155 -0.02 -179.951 0.3484 0.0469 -179.6537 -0.0653 179.953 179.9439 -0.0378 -179.906 0.03 0.0848 -179.9792 0.0201 -179.9901 -179.9708 0.019 -179.8555 0.0874 0.1263 -179.9308 0.0149 -179.987 -179.9669 0.0311 179.8636 -0.08 -0.4215 179.6349 0.0206 179.9965 -179.9694 0.0065 0.0259 179.9968 -179.9722 -0.0013 -0.0437 179.9854 179.9804 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5865 LenP2D= 20161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00085 0.00363 0.01021 0.01242 0.01367 0.01616 0.01751 0.01865 0.02118 0.02122 0.02124 0.02141 0.02155 0.02161 0.02164 0.02570 0.04241 0.04684 0.07074 0.07239 0.07547 0.07695 0.13307 0.15510 0.15563 0.15877 0.15976 0.16000 0.16004 0.16017 0.16029 0.16098 0.16198 0.21972 0.22099 0.22539 0.22890 0.24347 0.24515 0.24898 0.25007 0.25151 0.27280 0.30835 0.32957 0.33811 0.33941 0.34131 0.34166 0.34188 0.34297 0.34522 0.35178 0.35193 0.35228 0.35259 0.35376 0.35702 0.36714 0.38490 0.41245 0.41904 0.44956 0.46028 0.46302 0.47137 0.50026 0.59355 0.81119 0.88104 0.91204 RFO step: Lambda=-1.03985420D-08. 1 2 0.00061970 0.00000022 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.40615 2.42545 2.62061 2.79828 2.78667 2.87399 2.65053 2.68632 2.82391 2.68134 2.83307 2.66946 2.74253 2.06462 2.66324 2.06807 2.66733 2.06841 2.06908 2.09055 2.09434 2.08077 2.08853 2.09622 2.67919 2.06957 2.07013 2.21023 2.06543 1.99366 2.10825 2.11078 2.06290 2.12420 2.08890 2.07002 2.09051 2.09426 2.09842 2.13891 2.08884 2.05511 2.17672 2.11477 1.99138 2.10633 2.12132 2.05533 2.09663 2.06724 2.11931 2.09598 2.05894 2.12826 1.93090 1.91463 1.91190 1.89289 1.92138 1.89163 1.89915 1.93198 1.95331 1.89540 1.89317 1.88965 2.09481 2.09383 2.09454 2.09579 2.09453 2.09287 0.32881 -2.86763 -3.00200 0.08474 -0.15435 -2.24194 1.96690 -3.11339 1.08221 -0.99214 2.99587 0.91428 -1.19541 -0.31200 -2.39359 1.77991 0.03540 -3.13336 -3.05281 0.06161 -3.12166 0.04857 -0.03354 3.13670 0.01329 -3.12961 -3.14100 -0.00071 3.06257 -0.05266 -0.06646 3.10149 0.00296 -3.13590 3.13225 -0.00660 3.13738 0.01744 -0.00291 -3.12285 -0.00201 3.14054 3.13827 -0.00236 -3.12627 -0.00653 -0.01153 3.10822 -0.00250 3.14034 3.13628 -0.00407 0.00249 -3.14005 -3.14010 0.00054 -0.00023 -3.14087 3.14012 -0.00053 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 -0.00004 -0.00008 -0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00010 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00018 0.00031 -0.00009 0.00003 0.00003 0.00005 -0.00009 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00006 -0.00010 0.00047 0.00043 0.00010 0.00032 0.00044 -0.00043 -0.00021 -0.00008 -0.00057 -0.00050 -0.00054 -0.00010 -0.00003 -0.00006 0.00077 0.00067 0.00080 0.00071 -0.00045 -0.00031 -0.00048 -0.00034 0.00000 0.00005 -0.00004 0.00001 -0.00057 -0.00048 -0.00053 -0.00044 0.00001 0.00004 -0.00003 0.00001 0.00013 0.00026 0.00008 0.00021 -0.00003 -0.00005 0.00002 0.00000 0.00012 0.00000 -0.00001 -0.00013 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00006 0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 0.00003 -0.00008 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00033 -0.00025 -0.00026 -0.00018 -0.00039 -0.00043 -0.00044 -0.00045 -0.00049 -0.00050 0.00019 0.00016 0.00018 0.00025 0.00022 0.00024 0.00040 0.00040 0.00033 0.00033 -0.00026 -0.00025 -0.00018 -0.00018 0.00003 0.00005 -0.00003 -0.00002 -0.00026 -0.00026 -0.00019 -0.00019 0.00007 0.00002 0.00001 -0.00005 0.00015 0.00013 0.00014 0.00012 -0.00003 -0.00001 -0.00002 0.00000 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00007 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00007 -0.00001 -0.00007 -0.00003 0.00000 -0.00001 0.00007 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00005 0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00015 0.00023 -0.00008 0.00001 0.00004 0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00039 -0.00035 0.00021 0.00025 -0.00030 -0.00011 0.00000 -0.00088 -0.00070 -0.00058 -0.00039 -0.00034 -0.00036 0.00015 0.00019 0.00017 0.00117 0.00107 0.00113 0.00103 -0.00071 -0.00057 -0.00066 -0.00052 0.00003 0.00009 -0.00007 -0.00001 -0.00083 -0.00074 -0.00073 -0.00064 0.00008 0.00006 -0.00002 -0.00004 0.00028 0.00038 0.00022 0.00032 -0.00005 -0.00006 0.00001 0.00001 0.00005 -0.00005 -0.00008 -0.00018 -0.00008 -0.00008 -0.00006 -0.00006 0.00005 0.00003 0.00005 0.00003 0.00001 0.00004 0.00001 0.00003 2.40613 2.42547 2.62054 2.79827 2.78660 2.87396 2.65053 2.68631 2.82397 2.68135 2.83304 2.66948 2.74254 2.06464 2.66324 2.06806 2.66732 2.06841 2.06908 2.09061 2.09432 2.08079 2.08855 2.09622 2.67921 2.06958 2.07013 2.21027 2.06546 1.99367 2.10829 2.11076 2.06287 2.12420 2.08890 2.07001 2.09049 2.09427 2.09843 2.13890 2.08887 2.05510 2.17672 2.11475 1.99139 2.10635 2.12129 2.05534 2.09662 2.06726 2.11930 2.09597 2.05894 2.12827 1.93092 1.91461 1.91189 1.89274 1.92160 1.89155 1.89916 1.93202 1.95336 1.89534 1.89316 1.88961 2.09482 2.09385 2.09452 2.09578 2.09455 2.09285 0.32842 -2.86798 -3.00179 0.08499 -0.15465 -2.24205 1.96690 -3.11427 1.08151 -0.99272 2.99548 0.91394 -1.19577 -0.31185 -2.39340 1.78008 0.03657 -3.13229 -3.05168 0.06265 -3.12237 0.04800 -0.03420 3.13618 0.01332 -3.12951 -3.14107 -0.00072 3.06174 -0.05340 -0.06719 3.10085 0.00304 -3.13584 3.13223 -0.00664 3.13766 0.01782 -0.00269 -3.12253 -0.00207 3.14048 3.13828 -0.00236 -3.12622 -0.00658 -0.01160 3.10803 -0.00257 3.14027 3.13621 -0.00413 0.00254 -3.14002 -3.14005 0.00057 -0.00022 -3.14084 3.14013 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003671 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.904739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 7 9 4 12 13 7 8 6 7 10 9 11 9 16 14 17 15 18 19 20 21 22 23 24 15 25 26 1.2733 1.2835 1.3868 1.4808 1.4746 1.5209 1.4026 1.4215 1.4943 1.4189 1.4992 1.4126 1.4513 1.0926 1.4093 1.0944 1.4115 1.0946 1.0949 1.1063 1.1083 1.1011 1.1052 1.1093 1.4178 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 12 3 3 7 6 6 7 5 5 9 1 1 4 4 4 9 2 2 6 5 5 14 6 6 15 3 3 3 19 19 20 3 3 3 22 22 23 10 10 15 11 11 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 7 8 8 7 10 10 9 11 11 4 5 5 9 16 16 6 8 8 14 17 17 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 14 26 26 126.6366 118.3403 114.2286 120.7936 120.939 118.1953 121.7079 119.685 118.6032 119.7773 119.9921 120.2306 122.5507 119.6818 117.7494 124.7169 121.1673 114.0977 120.6837 121.5428 117.7615 120.1281 118.4442 121.4275 120.091 117.9684 121.9406 110.6324 109.7001 109.5436 108.4547 110.0867 108.3824 108.8134 110.6942 111.9162 108.5986 108.4709 108.2688 120.0238 119.9676 120.0085 120.0797 120.0077 119.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 8 8 3 3 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 4 4 16 16 5 5 17 17 6 6 18 18 10 10 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 7 8 7 8 19 20 21 19 20 21 22 23 24 22 23 24 1 5 1 5 9 16 9 16 9 11 9 11 1 4 1 4 14 17 14 17 2 8 2 8 15 18 15 18 2 6 2 6 15 25 15 25 14 26 14 26 11 26 11 18.8396 -164.3033 -172.0019 4.8552 -8.8435 -128.4535 112.695 -178.3841 62.0059 -56.8456 171.6507 52.3842 -68.4917 -17.8762 -137.1427 101.9814 2.0283 -179.5284 -174.9131 3.5302 -178.8582 2.7829 -1.9214 179.7196 0.7613 -179.3133 -179.9659 -0.0405 175.4723 -3.0175 -3.8082 177.7021 0.1696 -179.6736 179.4649 -0.3783 179.7586 0.9992 -0.1666 -178.926 -0.1152 179.9396 179.8099 -0.1353 -179.1221 -0.374 -0.6603 178.0878 -0.1431 179.9283 179.6954 -0.2332 0.1425 -179.9119 -179.9146 0.0311 -0.0132 -179.9589 179.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343075 0.000000 2.731672 4.739881 0.000000 2.371984 3.572692 1.365621 0.000000 2.350452 3.605672 3.765458 2.548949 0.000000 3.605447 2.359366 4.262099 2.899429 1.395197 0.000000 1.226793 4.116289 2.423833 1.491525 1.477181 2.496694 0.000000 3.561951 2.350527 2.389976 1.338718 2.861207 2.522156 2.449930 0.000000 4.118474 1.224889 3.754597 2.478735 2.486870 1.472072 2.891688 1.476817 0.000000 2.793952 4.775383 4.909476 3.830545 1.400280 2.418068 2.486326 4.261134 3.769279 0.000000 4.771101 2.814224 5.661787 4.298731 2.421841 1.399693 3.779841 3.806321 2.482380 2.792600 0.000000 2.934779 5.787835 1.448645 2.446939 4.440202 5.126890 3.049210 3.511132 4.782808 5.388805 6.492868 0.000000 3.937378 5.226228 1.448631 2.447216 4.876559 5.192116 3.631753 3.019463 4.441668 6.059460 6.560542 2.476133 0.000000 4.188196 5.012919 6.159576 4.970317 2.421409 2.791110 3.769151 5.122822 4.263152 1.395361 2.415721 6.697492 7.261929 0.000000 5.000603 4.207583 6.473828 5.157988 2.795179 2.419041 4.272300 4.941057 3.763181 2.416585 1.394890 7.169581 7.476204 1.393476 0.000000 4.475391 2.574073 2.672166 2.113724 3.945641 3.483063 3.452185 1.086283 2.180586 5.345882 4.655713 3.780799 2.871557 6.170312 5.884725 0.000000 2.518002 5.740161 5.049452 4.197216 2.173544 3.412028 2.716937 4.899722 4.657284 1.086767 3.879111 5.332847 6.229350 2.140578 3.391562 5.978089 0.000000 5.737436 2.542927 6.293158 4.935380 3.414435 2.172675 4.666528 4.178203 2.714420 3.879107 1.086704 7.192276 7.071560 3.391851 2.141689 4.840634 4.965443 0.000000 2.750670 5.652447 2.126350 2.575745 4.072708 4.796671 2.851468 3.576682 4.626533 4.917708 6.083628 1.096123 3.407447 6.175685 6.673783 4.006530 4.863726 6.814154 0.000000 2.904258 6.654862 2.095319 3.138958 4.863495 5.752251 3.411346 4.352373 5.581407 5.621158 7.102877 1.095017 2.875931 6.993137 7.636273 4.697158 5.363536 7.890159 1.775212 0.000000 4.026362 6.221115 2.099753 3.195458 5.378228 5.906586 4.043985 4.002774 5.354608 6.397427 7.267722 1.095737 2.654536 7.667771 8.045457 3.991812 6.392026 7.871607 1.762956 1.773976 0.000000 4.296975 6.311368 2.102400 3.318039 5.639694 6.123076 4.283649 4.071419 5.485060 6.703489 7.501757 2.622964 1.095636 7.978139 8.325373 3.956281 6.716125 8.076075 3.695202 2.645696 2.683669 0.000000 4.108682 4.995608 2.113602 2.636665 4.773657 4.998471 3.702247 3.019692 4.267522 5.939265 6.296155 3.383278 1.096111 7.061927 7.214790 2.925990 6.172743 6.769601 4.227476 3.686512 3.717778 1.763533 0.000000 4.793361 5.153921 2.101269 2.948888 5.469362 5.563799 4.333579 3.132443 4.570845 6.748206 6.897893 2.933401 1.095222 7.879924 7.944476 2.612167 7.023421 7.274218 3.785858 3.549786 2.741659 1.773172 1.779834 0.000000 4.849299 6.079033 7.059950 5.937564 3.405483 3.877263 4.638715 6.179823 5.349303 2.153902 3.399548 7.502650 8.183735 1.086154 2.152411 7.237232 2.458383 4.284673 6.945090 7.698299 8.503184 8.833780 7.985122 8.855356 0.000000 6.065638 4.873212 7.543414 6.215692 3.881368 3.403754 5.358482 5.910716 4.634432 3.400416 2.153795 8.242109 8.519921 2.152552 1.086189 6.801044 4.283926 2.460770 7.721219 8.717608 9.102672 9.386309 8.224495 8.957296 2.478269 0.000000 1.1379958 0.4564201 0.3408609 -9.95688 -9.93185 -9.92595 -9.92553 -9.92351 -9.91970 -9.91903 -9.91757 -9.91545 -9.90919 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0.98104 0.99316 1.00344 1.00511 1.04388 1.06912 1.08452 1.09933 1.10631 1.11740 1.12806 1.14423 1.16601 1.20443 1.23187 1.26662 1.31108 1.35758 1.47123 1.51529 1.65559 1.74877 22.24749 22.46336 22.53660 22.56064 22.56350 22.57330 22.59855 22.63804 22.69233 22.71616 22.75517 22.80497 31.55668 41.54130 41.57928 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76352 -18.74847 -14.02441 -9.99375 -9.98248 -9.95688 -9.93185 -9.92595 -9.92553 -9.92351 -9.91970 -9.91903 -9.91757 -9.91545 -9.90919 -0.98493 -0.96975 -0.88726 -0.81005 -0.75493 -0.70408 -0.70137 -0.67058 -0.63941 -0.60735 -0.58275 -0.55019 -0.52399 -0.48972 -0.47982 -0.45431 -0.44022 -0.43504 -0.42145 -0.40496 -0.39683 -0.39480 -0.38719 -0.37073 -0.36947 -0.36377 -0.35992 -0.35666 -0.34803 -0.33297 -0.32833 -0.31527 -0.26882 -0.24899 -0.24295 -0.21961 -0.20332 -0.18173 -0.13203 -0.07080 -0.04543 0.00637 0.04143 0.07343 0.08911 0.09988 0.10488 0.11726 0.12457 0.13665 0.13942 0.14537 0.15263 0.15551 0.15873 0.16372 0.18015 0.18986 0.19367 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13246 0.85919 0.97373 0.85154 1.33396 1.11127 0.94984 0.39385 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AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506246 0.000000 2.918545 4.814684 0.000000 2.453170 3.685512 1.386766 0.000000 2.395559 3.693905 3.857933 2.581163 0.000000 3.688072 2.420492 4.340181 2.953532 1.421538 0.000000 1.273279 4.235174 2.528945 1.520850 1.494348 2.546926 0.000000 3.681318 2.387985 2.427022 1.402600 2.881695 2.526007 2.509184 0.000000 4.222971 1.283493 3.785647 2.528262 2.526888 1.499197 2.951698 1.451282 0.000000 2.808694 4.874840 5.030265 3.875383 1.418906 2.455983 2.505305 4.300449 3.827620 0.000000 4.848652 2.867765 5.752583 4.365944 2.454356 1.412618 3.835322 3.821596 2.524999 2.830379 0.000000 2.839198 6.187721 1.480786 2.562549 4.557634 5.364219 3.078428 3.815853 5.078843 5.454676 6.752755 0.000000 4.381090 4.987420 1.474642 2.457484 5.033609 5.198470 3.867815 2.811497 4.256701 6.318222 6.570614 2.481838 0.000000 4.217201 5.107716 6.285891 5.031896 2.450905 2.830334 3.805340 5.164754 4.329521 1.409326 2.451191 6.821660 7.483741 0.000000 5.060539 4.278367 6.589124 5.229377 2.830919 2.446869 4.324882 4.972699 3.820925 2.448629 1.411490 7.380751 7.592107 1.417764 0.000000 4.611491 2.570646 2.693557 2.178788 3.971420 3.483804 3.520589 1.092551 2.143517 5.390197 4.662587 4.147602 2.463522 6.212989 5.910974 0.000000 2.451468 5.824637 5.129653 4.188397 2.165679 3.437928 2.678502 4.907855 4.691028 1.094374 3.924499 5.257331 6.527970 2.189122 3.450218 5.993508 0.000000 5.802446 2.516705 6.328056 4.965003 3.432514 2.154952 4.699784 4.139158 2.700831 3.924527 1.094554 7.459943 6.948756 3.455874 2.196596 4.783318 5.018400 0.000000 2.020032 6.346922 2.129362 2.700602 4.074780 5.109741 2.627553 4.082500 5.137685 4.742728 6.430339 1.094913 3.423847 6.140198 6.866501 4.655566 4.389668 7.254694 0.000000 3.436890 6.887615 2.126263 3.309629 5.301306 6.122452 3.814076 4.510770 5.806737 6.150907 7.510910 1.106272 2.761218 7.531299 8.125962 4.750653 5.884127 8.214530 1.785928 0.000000 3.667699 6.644353 2.125794 3.225426 5.262410 5.991484 3.851419 4.322934 5.612857 6.165426 7.365373 1.108278 2.719980 7.503937 8.027782 4.504572 5.977091 8.025719 1.805720 1.795943 0.000000 4.890483 6.082310 2.105765 3.359130 5.915254 6.214630 4.622483 3.893110 5.340181 7.121309 7.604093 2.484311 1.101098 8.357417 8.568125 3.549658 7.202015 8.022756 3.558821 2.401569 2.563675 0.000000 4.782855 4.623922 2.132582 2.717777 5.129058 5.107755 4.134935 2.709694 4.041665 6.456970 6.415232 3.324813 1.105203 7.529817 7.512218 2.204547 6.770979 6.693587 4.172249 3.437530 3.755357 1.791686 0.000000 4.955973 4.814455 2.150852 2.848666 5.331624 5.324330 4.310340 2.878659 4.246540 6.658889 6.638933 3.113083 1.109272 7.745664 7.737349 2.303320 6.956611 6.915005 4.008943 3.605038 3.018087 1.793556 1.794598 0.000000 4.870842 6.181323 7.199649 6.004738 3.443277 3.925503 4.678546 6.231728 5.424692 2.174292 3.442742 7.598568 8.458292 1.095172 2.182327 7.290278 2.527051 4.364976 6.820458 8.276400 8.278927 9.287453 8.535789 8.749871 0.000000 6.131415 4.942172 7.665824 6.297401 3.926382 3.439295 5.420289 5.949398 4.700071 3.439849 2.176912 8.474623 8.628629 2.181536 1.095465 6.831790 4.357408 2.538489 7.953997 9.220074 9.108728 9.622546 8.509268 8.737728 2.511775 0.000000 1.0900823 0.4505239 0.3209731 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5843 LenP2D= 20013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.919715982389 -667.998748810078 -0.079032827689 -668.052716907398 -0.053968097320 -666.247649419062 1.805067488336 -667.888269403187 -1.640619984125 -668.006493236460 -0.118223833273 -668.159564590720 -0.153071354260 -668.174802132675 -0.015237541955 -668.176670600188 -0.001868467513 -668.177607986308 -0.000937386120 -668.177646406821 -0.000038420514 -668.177650317065 -0.000003910243 -668.177642187787 0.000008129277 -668.177641856095 0.000000331693 -668.177642443640 -0.000000587546 -668.177642412423 0.000000031217 -668.177642498938 -0.000000086514 -668.177642504836 -0.000000005899 -668.177642505028 -0.000000000191 -668.177642505101 -0.000000000073 -668.177642505080 0.000000000021 -668.177642505 21 6.660586644544e+02 -3.444292415177e+03 1.167073509216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31900664e-01 5.56509115e-01 2.86179036e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023435660 0.058699828 -0.005128229 -0.023054706 -0.070899000 0.006572291 0.013515465 0.004394554 -0.007575240 -0.003708015 0.026361941 0.007736600 0.002977512 0.006888718 -0.001208128 -0.006776773 -0.007383566 0.001090789 -0.019621508 -0.034561164 0.010694158 -0.020819076 -0.037407244 -0.006551889 0.035259167 0.047516612 -0.009418878 -0.003134045 0.011608744 -0.000200342 -0.008533419 -0.006654797 0.000408182 0.003472309 0.014554559 -0.000646201 0.003309669 -0.008153473 0.001816433 -0.003734141 0.011687498 -0.000553768 -0.010425808 -0.006234114 0.000373959 0.002846250 -0.006236641 0.000682864 0.006871098 0.003089469 -0.000271261 0.003895575 -0.006740647 0.000416925 -0.004284823 0.000206099 -0.000393195 0.003613409 0.008607133 0.000602420 0.006793381 -0.006031560 0.003643370 0.004230902 0.005148797 0.000524580 -0.004296420 -0.001423467 -0.002524975 0.008190197 -0.010575059 0.000261453 -0.003842376 0.004950749 -0.000456013 -0.006179485 -0.001413969 0.000104097 0.070899000 0.015824278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.206631246378 -668.206654354482 -0.000023108104 -668.206653717442 0.000000637040 -668.206654417798 -0.000000700355 -668.206654532025 -0.000000114228 -668.206654549783 -0.000000017758 -668.206654550669 -0.000000000886 -668.206654550721 -0.000000000052 -668.206654550774 -0.000000000053 -668.206654550756 0.000000000018 -668.206654551 10 6.649448121724e+02 -3.412086405340e+03 1.151615390234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772617 -18.738844 -14.058610 -10.011823 -9.977887 -9.977398 -9.945676 -9.932513 -9.932434 -9.928223 -9.924838 -9.923094 -9.921672 -9.917077 -9.907437 -0.968294 -0.927660 -0.891354 -0.799126 -0.746833 -0.697729 -0.696029 -0.674835 -0.643153 -0.609143 -0.573759 -0.551508 -0.521755 -0.484213 -0.481544 -0.455421 -0.437311 -0.430560 -0.421119 -0.402423 -0.391860 -0.390684 -0.385925 -0.383482 -0.375070 -0.360238 -0.352208 -0.348783 -0.345443 -0.326127 -0.325377 -0.310271 -0.285275 -0.245098 -0.238610 -0.222084 -0.195548 -0.193721 -0.136673 -0.070553 -0.045096 -0.001447 0.041402 0.058764 0.077020 0.082263 0.102557 0.113862 0.123102 0.124634 0.130911 0.133447 0.135776 0.145619 0.157030 0.166032 0.177903 0.184867 0.187281 0.199807 0.201528 0.203740 0.224319 0.240298 0.255757 0.256755 0.261640 0.275074 0.277955 0.291640 0.293519 0.294397 0.306186 0.315141 0.327091 0.328205 0.335364 0.340738 0.350993 0.358340 0.367968 0.369913 0.373999 0.381984 0.387786 0.402356 0.414107 0.418604 0.430042 0.437986 0.445180 0.460108 0.463461 0.493129 0.499759 0.507452 0.524187 0.541243 0.564054 0.566431 0.582127 0.615495 0.632851 0.642441 0.657485 0.684938 0.707771 0.740048 0.749485 0.772949 0.783483 0.798745 0.820611 0.849168 0.869957 0.881858 0.902903 0.912400 0.954951 0.970212 0.992258 0.996818 1.018553 1.030821 1.032752 1.069435 1.077993 1.097769 1.108276 1.119388 1.124030 1.149886 1.186164 1.205068 1.237866 1.258636 1.309864 1.388549 1.468071 1.509714 1.649738 1.732024 22.238440 22.461762 22.524715 22.550369 22.567750 22.569940 22.575705 22.627655 22.681667 22.700099 22.739596 22.777584 31.514304 41.531919 41.575126 29.116713 29.117567 22.047469 15.955167 15.956247 15.954999 15.956982 15.956955 15.952160 15.952128 15.955725 15.955615 15.954141 15.953974 15.952602 2.577551 2.581929 1.908644 1.554790 1.592137 1.650610 1.684940 1.462818 1.680115 1.704227 1.507593 1.573309 1.492968 1.294882 1.483715 1.489048 1.048845 1.509793 1.420947 1.555946 1.293372 1.243009 1.339828 1.554924 1.025315 1.792788 1.355199 1.900247 1.425243 1.378619 1.296286 1.666410 1.569268 1.393961 1.313183 2.368727 2.225786 1.816988 1.945416 1.546965 1.531616 1.959340 1.761705 1.528650 1.236941 1.349409 1.355849 1.431397 1.177568 1.186322 1.708449 1.441347 1.393527 1.244513 1.286779 1.286852 1.158067 1.731079 1.499822 1.259998 1.626996 1.472947 1.292367 1.619370 1.278171 1.435405 1.573340 2.162814 1.354685 2.126334 1.338315 1.333646 1.316760 2.026170 2.082908 1.977755 1.639512 2.065809 1.519823 2.010892 2.041985 1.605099 2.233462 1.693816 1.757066 1.568588 1.878750 1.953569 1.536675 1.577818 2.431919 2.265311 2.453226 2.082640 2.001064 2.706448 2.380337 2.649525 1.755549 1.718626 2.099012 3.456391 2.447649 2.297880 2.332571 2.463300 2.702973 2.085212 2.748833 2.530656 2.386640 2.582592 2.552265 2.757617 2.740273 2.788026 2.656714 2.787124 2.867314 2.728271 2.916580 2.891611 2.691318 2.694689 2.625466 2.786524 2.726392 2.719093 2.757029 2.864173 2.843702 2.617797 2.789911 2.887106 2.932022 2.721626 2.773338 2.972593 2.904693 4.063043 5.164097 5.236437 57.417439 57.410621 57.390738 57.396018 57.402802 57.408133 57.411042 57.393622 57.399088 57.399921 57.387486 57.381919 80.069323 105.844913 105.841311 6.649448121724D+02 PT3939.400S 2017-04-22T15:03:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.160174 -0.187265 -0.150964 0.400461 0.300757 0.254654 -0.128384 -0.545709 -0.034615 -0.372865 -0.373629 -0.645396 -0.652534 -0.233178 -0.227014 0.265662 0.286465 0.289575 0.242089 0.252752 0.222356 0.240548 0.245958 0.224549 0.242594 0.243306 0.00000 -9.97740 -9.94568 -9.93251 -9.93243 -9.92822 -9.92484 -9.92309 -9.92167 -9.91708 -9.90744 -0.96829 -0.92766 -0.89135 -0.79913 -0.74683 -0.69773 -0.69603 -0.67484 -0.64315 -0.60914 -0.57376 -0.55151 -0.52175 -0.48421 -0.48154 -0.45542 -0.43731 -0.43056 -0.42112 -0.40242 -0.39186 -0.39068 -0.38592 -0.38348 -0.37507 -0.36024 -0.35221 -0.34878 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85914 0.97410 0.87656 1.33226 1.06963 0.96368 0.41891 0.23439 0.36095 1.13255 0.85914 0.97552 0.87266 1.32155 1.06340 0.97015 0.43367 0.24579 0.36207 1.15916 0.83113 0.81652 0.71258 0.94611 0.98326 1.14013 0.05942 0.11457 0.37246 1.17443 0.81397 0.76465 0.34887 0.83039 0.93559 0.78905 -0.07717 -0.16113 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0.24719 0.50905 0.23600 0.50807 0.24814 0.51517 0.24725 0.51510 0.24690 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.222164 -0.236513 -0.135344 0.382161 0.296277 0.296567 -0.131798 -0.533511 -0.034897 -0.366115 -0.373555 -0.659579 -0.653393 -0.231843 -0.225945 0.268617 0.286059 0.291741 0.309834 0.232290 0.226639 0.240151 0.254949 0.243787 0.237583 0.238004 0.00000 1.01684441e+00 7.81090467e-01 2.84945012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5846 1.9853 0.7243 3.3386 -58.0999 -100.5927 -89.6519 -7.1940 -0.9693 -0.7161 24.6816 -17.8112 -6.8704 -7.1940 -0.9693 -0.7161 6.5700 30.8222 5.1314 -3.9191 0.7315 2.8144 2.9576 -1.2166 11.2581 1.3354 -2559.4239 -1338.6596 -153.4054 -9.1786 -8.0754 -71.1941 -125.5944 9.5224 -104.8873 -647.9249 -564.5784 -228.1684 -13.5354 -11.9596 3.8028 0 -668.2066546 5.875E-9 1.076E-5 18.3501491,-13.2421731,-5.107976,-5.3485511,-0.72065,-0.5323773 C01 [X(C12H11N1O2)] 1.0168444 0.7810905 0.284945 @ -0.000002370 -0.000012148 -0.000010773 0.000003065 -0.000017856 0.000001280 -0.000013676 -0.000030853 0.000033475 0.000019253 0.000018359 -0.000012187 -0.000013275 -0.000014480 0.000005425 0.000006804 -0.000001774 -0.000001782 0.000015989 0.000016314 -0.000009467 0.000006528 0.000005996 0.000002126 -0.000010554 0.000020058 0.000019035 -0.000001167 0.000001718 -0.000002250 -0.000005742 -0.000003480 0.000002238 -0.000013587 -0.000007505 0.000017030 -0.000023243 0.000023054 0.000004404 0.000004221 0.000004586 -0.000001965 -0.000000358 -0.000015355 -0.000000890 0.000010882 -0.000001431 -0.000003879 -0.000004725 -0.000001072 -0.000006263 0.000001197 -0.000004062 0.000004049 -0.000004265 0.000010790 -0.000016668 0.000009631 0.000008947 -0.000009470 0.000003042 0.000004983 -0.000011271 0.000004596 0.000004063 -0.000006112 0.000005540 -0.000003131 0.000002716 0.000006609 0.000002217 0.000003637 -0.000003918 -0.000004332 -0.000003322 -0.000000478 -0.000003609 0.000000880 190.13389999999993 AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000016870 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6838.inp" -scrdir="/scratch/" chk=000016870-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016870 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000172 0.000050 0.113905 0.025068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.950114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.3195799780 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506246 0.000000 2.918545 4.814683 0.000000 2.453170 3.685512 1.386766 0.000000 2.395559 3.693906 3.857933 2.581163 0.000000 3.688072 2.420492 4.340180 2.953532 1.421538 0.000000 1.273279 4.235174 2.528945 1.520850 1.494348 2.546926 0.000000 3.681317 2.387985 2.427021 1.402600 2.881695 2.526006 2.509184 0.000000 4.222971 1.283492 3.785647 2.528263 2.526888 1.499197 2.951699 1.451282 0.000000 2.808693 4.874840 5.030265 3.875382 1.418905 2.455984 2.505305 4.300448 3.827620 0.000000 4.848652 2.867766 5.752582 4.365944 2.454357 1.412618 3.835323 3.821596 2.524999 2.830379 0.000000 2.839198 6.187720 1.480786 2.562548 4.557634 5.364218 3.078427 3.815852 5.078843 5.454675 6.752755 0.000000 4.381090 4.987420 1.474642 2.457484 5.033609 5.198469 3.867815 2.811497 4.256701 6.318221 6.570614 2.481838 0.000000 4.217200 5.107716 6.285890 5.031896 2.450904 2.830334 3.805340 5.164754 4.329521 1.409326 2.451190 6.821660 7.483741 0.000000 5.060538 4.278367 6.589124 5.229377 2.830919 2.446869 4.324882 4.972698 3.820925 2.448630 1.411489 7.380750 7.592107 1.417764 0.000000 4.611491 2.570646 2.693557 2.178789 3.971421 3.483804 3.520590 1.092552 2.143518 5.390198 4.662588 4.147602 2.463522 6.212990 5.910974 0.000000 2.451467 5.824637 5.129653 4.188396 2.165679 3.437927 2.678501 4.907855 4.691028 1.094374 3.924499 5.257330 6.527970 2.189122 3.450219 5.993508 0.000000 5.802446 2.516705 6.328055 4.965003 3.432514 2.154952 4.699784 4.139157 2.700831 3.924528 1.094555 7.459943 6.948756 3.455874 2.196596 4.783319 5.018400 0.000000 2.020032 6.346922 2.129363 2.700602 4.074780 5.109740 2.627552 4.082500 5.137685 4.742727 6.430339 1.094913 3.423848 6.140197 6.866500 4.655566 4.389667 7.254694 0.000000 3.436890 6.887614 2.126264 3.309629 5.301306 6.122452 3.814076 4.510771 5.806738 6.150907 7.510910 1.106273 2.761218 7.531298 8.125961 4.750653 5.884127 8.214529 1.785929 0.000000 3.667700 6.644352 2.125794 3.225426 5.262411 5.991484 3.851419 4.322934 5.612858 6.165426 7.365373 1.108278 2.719980 7.503937 8.027783 4.504572 5.977091 8.025719 1.805721 1.795943 0.000000 4.890483 6.082310 2.105765 3.359129 5.915254 6.214629 4.622482 3.893110 5.340182 7.121308 7.604093 2.484310 1.101098 8.357416 8.568124 3.549657 7.202014 8.022756 3.558821 2.401569 2.563674 0.000000 4.782855 4.623922 2.132582 2.717777 5.129059 5.107755 4.134935 2.709694 4.041666 6.456970 6.415232 3.324813 1.105202 7.529816 7.512218 2.204547 6.770979 6.693587 4.172249 3.437530 3.755357 1.791686 0.000000 4.955973 4.814455 2.150852 2.848667 5.331624 5.324330 4.310340 2.878660 4.246541 6.658889 6.638934 3.113083 1.109272 7.745664 7.737350 2.303320 6.956612 6.915005 4.008944 3.605038 3.018087 1.793556 1.794598 0.000000 4.870842 6.181323 7.199649 6.004738 3.443277 3.925503 4.678546 6.231728 5.424692 2.174292 3.442742 7.598568 8.458292 1.095172 2.182327 7.290278 2.527051 4.364976 6.820458 8.276401 8.278928 9.287453 8.535789 8.749872 0.000000 6.131414 4.942172 7.665824 6.297401 3.926382 3.439295 5.420289 5.949397 4.700071 3.439849 2.176911 8.474622 8.628628 2.181537 1.095464 6.831790 4.357408 2.538489 7.953996 9.220074 9.108729 9.622546 8.509268 8.737728 2.511775 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,15,14,11,10,8,6,5,4,9,7,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26O1O1NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s1s4s5;s4;s2s6s8;s5;s6;s3;s3;s10;s11s14;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0900823 0.4505239 0.3209732 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= 6328 NPrTT= 32733 LenC2= 5843 LenP2D= 20013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.915024157337 -667.886221343954 0.028802813384 -666.137818411503 1.748402932451 -667.981931817605 -1.844113406102 -668.135603839614 -0.153672022009 -668.162448195511 -0.026844355897 -668.203110244694 -0.040662049183 -668.206045173755 -0.002934929061 -668.206548322414 -0.000503148659 -668.206645483463 -0.000097161049 -668.206700693241 -0.000055209778 -668.206750315636 -0.000049622395 -668.206756079695 -0.000005764060 -668.206687852374 0.000068227321 -668.206687423352 0.000000429022 -668.206687833381 -0.000000410029 -668.206688009408 -0.000000176028 -668.206688082497 -0.000000073089 -668.206688088690 -0.000000006192 -668.206688089145 -0.000000000455 -668.206688089200 -0.000000000055 -668.206688089234 -0.000000000034 -668.206688089226 0.000000000009 -668.206688089 23 6.649444313645e+02 -3.412085359393e+03 1.151614659961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 2818572288 MDV= 2707777362 LenX= 2707777362 LenY= 2707747337 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 9.32D+02 1.68D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 3.07D+02 2.79D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 1.07D+00 1.20D-01. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 4.45D-04 3.08D-03. 61 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 1.08D-07 3.52D-05. 11 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 1.33D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 2.47D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.763 15.036 167.635 0.341 1.210 64.849 488.433 152.003 522.963 6.027 9.954 100.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.200S 2017-04-22T21:55:20.000+02:00 -18.77263 -18.73885 -14.05862 -10.01183 -9.97790 -9.97741 -9.94567 -9.93252 -9.93245 -9.92824 -9.92485 -9.92311 -9.92168 -9.91709 -9.90746 -0.96830 -0.92767 -0.89136 -0.79913 -0.74684 -0.69773 -0.69604 -0.67484 -0.64316 -0.60915 -0.57377 -0.55151 -0.52176 -0.48422 -0.48155 -0.45543 -0.43732 -0.43057 -0.42113 -0.40243 -0.39187 -0.39069 -0.38593 -0.38349 -0.37507 -0.36025 -0.35222 -0.34879 -0.34545 -0.32614 -0.32539 -0.31028 -0.28528 -0.24510 -0.23861 -0.22209 -0.19556 -0.19373 -0.13667 -0.07056 -0.04510 -0.00146 0.04140 0.05876 0.07702 0.08225 0.10252 0.11382 0.12311 0.12463 0.13091 0.13345 0.13577 0.14560 0.15702 0.16603 0.17789 0.18487 0.18727 0.19972 0.20151 0.20373 0.22431 0.24027 0.25560 0.25665 0.26162 0.27503 0.27796 0.29162 0.29339 0.29435 0.30621 0.31518 0.32709 0.32819 0.33537 0.34073 0.35095 0.35833 0.36796 0.36991 0.37399 0.38183 0.38775 0.40231 0.41409 0.41859 0.43003 0.43794 0.44516 0.46009 0.46344 0.49312 0.49976 0.50745 0.52417 0.54124 0.56411 0.56650 0.58209 0.61549 0.63288 0.64240 0.65747 0.68496 0.70779 0.74005 0.74950 0.77293 0.78346 0.79874 0.82063 0.84918 0.86995 0.88185 0.90292 0.91240 0.95493 0.97023 0.99214 0.99670 1.01855 1.03074 1.03274 1.06944 1.07798 1.09772 1.10824 1.11932 1.12401 1.14988 1.18614 1.20508 1.23789 1.25863 1.30979 1.38857 1.46807 1.50972 1.64973 1.73206 22.23842 22.46175 22.52471 22.55036 22.56774 22.56993 22.57569 22.62764 22.68165 22.70008 22.73957 22.77757 31.51430 41.53191 41.57512 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.222111 -0.236469 -0.135401 0.382495 0.296310 0.296615 -0.131968 -0.533562 -0.035039 -0.366371 -0.373592 -0.659617 -0.653267 -0.231825 -0.225898 0.268634 0.286135 0.291768 0.309880 0.232293 0.226645 0.240110 0.254910 0.243752 0.237567 0.238005 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 O O N C C C C C C C C C C C C -0.222111 -0.236469 -0.135401 0.382495 0.296310 0.296615 -0.131968 -0.264928 -0.035039 -0.080236 -0.081823 0.109202 0.085505 0.005742 0.012107 0.00000 -1.02523087e+00 -8.09943033e-01 1.35655793e-01 2.32762793e+02 1.50357748e+01 1.67635009e+02 3.40710023e-01 1.20981579e+00 6.48492508e+01 -9.3864 -0.0008 -0.0007 -0.0003 3.1211 11.0008 35.9284 39.9000 94.4322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8631 39.8036 94.4115 118.7319 145.7573 183.3770 201.6213 227.1348 275.4712 292.6994 323.5027 366.8039 398.9573 405.8819 443.2126 450.0152 472.2987 511.8558 521.2951 624.4218 663.3649 676.3944 701.2247 729.3245 789.7388 803.4509 831.1521 844.7120 868.8715 927.8357 979.5039 994.7536 1012.6082 1032.8479 1052.8466 1077.4065 1088.0001 1127.5474 1134.2265 1149.2238 1171.1627 1206.8465 1233.7420 1267.8121 1309.0800 1337.6744 1392.7789 1400.1183 1423.3433 1438.2411 1442.3720 1465.6920 1472.1952 1479.2094 1483.4508 1499.3780 1522.8053 1545.3666 1566.6454 1604.0768 1608.9423 2957.4336 2965.9267 3039.0213 3045.1024 3107.8635 3134.7820 3150.8288 3159.9061 3162.4769 3171.3238 3177.3618 4.7981 2.9260 1.3128 3.6487 3.6593 2.8046 3.3625 2.0160 3.0469 3.1998 4.1912 5.4502 5.6715 3.4592 5.1505 4.6099 6.4318 3.9042 4.2628 6.1040 3.3744 5.9415 6.3328 3.2760 1.4746 4.8371 2.4343 5.3209 1.9653 1.6891 3.9272 1.3924 1.3563 2.0584 1.5900 3.0100 1.2454 2.0960 1.3659 1.8199 1.0905 2.4235 2.0643 1.9904 2.0506 4.0821 3.4526 8.0734 1.1914 1.9792 1.4174 1.1548 2.6652 1.1181 1.2771 1.0500 3.7008 7.5728 5.2676 7.0500 6.7665 1.0397 1.0410 1.0996 1.0955 1.0992 1.0862 1.0903 1.0952 1.0944 1.0999 1.0896 0.0036 0.0027 0.0069 0.0303 0.0458 0.0556 0.0805 0.0613 0.1362 0.1615 0.2584 0.4320 0.5319 0.3358 0.5961 0.5500 0.8453 0.6027 0.6825 1.4022 0.8749 1.6016 1.8347 1.0267 0.5418 1.8397 0.9908 2.2369 0.8742 0.8567 2.2200 0.8118 0.8194 1.2937 1.0384 2.0586 0.8686 1.5700 1.0353 1.4162 0.8813 2.0797 1.8513 1.8850 2.0704 4.3036 3.9461 9.3247 1.4220 2.4121 1.7373 1.4617 3.4034 1.4414 1.6558 1.3908 5.0563 10.6554 7.6173 10.6878 10.3204 5.3579 5.3953 5.9836 5.9852 6.2551 6.2889 6.3776 6.4431 6.4490 6.5177 6.4809 6.8521 2.4314 2.8032 0.3009 2.2425 0.6458 1.1779 2.8289 4.5651 1.6399 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