Gaussian 09 GINC-KIMIK2023 CBGUSER 000013052 EM64L-G09RevD.01 21-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 170.10119999999995 0 1 AuxInfo=1/0/N:12,9,13,8,5,7,11,6,10,4,2,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s3s6;s2s8;s9;s11s12;s5;s5;s6;s8;s9;s4;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24942.inp" -scrdir="/scratch/" chk=000013052.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 000013052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 10 23 11 24 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 13 21 22 1.3582 0.981 1.3611 0.9727 1.2229 1.4642 1.0194 1.0191 1.5347 1.5121 1.0988 1.0993 1.5157 1.0959 1.3846 1.3847 1.3949 1.0867 1.3948 1.0861 1.3949 1.395 1.086 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 19 6 6 6 7 7 14 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 1 1 3 2 2 8 9 9 13 11 11 12 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 19 20 20 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 11 17 17 12 18 18 3 6 6 8 13 13 13 21 21 12 22 22 111.8797 108.915 110.1495 109.9932 106.7342 112.6522 111.0092 110.1848 109.4845 107.8551 105.3517 109.5693 106.7417 107.5368 111.2732 111.8626 109.6571 119.2869 119.2352 121.4779 119.265 120.6105 120.1242 119.257 121.2808 119.4621 123.4539 110.5684 125.9647 120.0125 119.9865 120.001 120.01 120.0035 119.9865 119.9892 120.3475 119.6633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 19 19 19 20 20 20 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 2 2 8 8 9 9 21 21 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 8 13 5 10 16 5 10 16 4 10 16 4 10 16 4 10 16 8 9 8 9 8 9 1 3 1 3 1 3 11 17 11 17 12 18 12 18 2 13 2 13 13 21 13 21 12 22 12 22 11 22 11 22 -0.6432 -179.4026 0.0593 -179.9641 -59.6621 60.9373 178.5478 -177.0411 -56.4416 61.1689 -159.6581 82.5361 -40.501 77.1499 -40.6558 -163.693 -39.1673 -156.973 79.9898 -90.003 90.079 34.0349 -145.8831 148.1776 -31.7404 145.4061 -33.3151 -95.0911 86.1877 29.2015 -149.5197 -179.9388 -0.1382 -0.0227 179.7779 179.9249 -0.2233 0.0087 179.8605 179.9971 0.0206 0.1956 -179.781 0.0074 179.9622 -179.8471 0.1077 -179.9814 0.024 -0.0048 -179.9994 -0.0093 179.9854 -179.9641 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4732 LenP2D= 16459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.13D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00436 0.00517 0.00595 0.01639 0.02129 0.02156 0.02157 0.02158 0.02169 0.02186 0.02199 0.02231 0.02263 0.02282 0.02388 0.03771 0.04395 0.04857 0.05209 0.05651 0.06419 0.09013 0.12575 0.15305 0.15804 0.15993 0.16000 0.16009 0.16043 0.16080 0.16245 0.17149 0.18176 0.22008 0.22320 0.22863 0.23481 0.23959 0.24747 0.25383 0.25864 0.28162 0.30960 0.32717 0.33827 0.33863 0.34217 0.35215 0.35274 0.35286 0.35342 0.36739 0.42407 0.43053 0.43769 0.44482 0.45455 0.46503 0.47990 0.48053 0.49739 0.51330 0.52451 0.52897 0.89589 RFO step: Lambda=-1.51571118D-08. 1 2 0.00119250 0.00000087 0.00000087 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65035 1.88309 2.65960 1.87006 2.36961 2.79310 1.93825 1.93598 2.92930 2.87735 2.09207 2.08675 2.90816 2.08357 2.67823 2.68031 2.67313 2.07585 2.67307 2.07184 2.67063 2.66485 2.07059 2.06709 1.91204 1.93063 1.98915 2.00138 1.96932 1.97903 1.88899 1.85102 1.92708 1.93125 1.88248 1.92328 1.91041 1.88829 1.93951 1.91435 1.88693 2.10331 2.10282 2.07690 2.09765 2.08261 2.10290 2.09940 2.08813 2.09561 2.12870 1.94062 2.21043 2.13450 2.03871 2.10998 2.10907 2.09239 2.08172 2.07337 2.08183 2.12798 -0.01179 -3.06981 0.01051 -3.13265 -1.05109 1.08688 3.13924 2.92499 -1.22023 0.83214 -3.01246 1.14997 -0.93545 1.12643 -0.99432 -3.07974 -0.88971 -3.01046 1.18731 -1.57851 1.54435 0.54461 -2.61571 2.62745 -0.53287 1.62247 -1.43075 -2.53246 0.69751 -0.43075 2.79922 3.11961 -0.01430 -0.00352 -3.13744 -3.12125 0.03070 0.00189 -3.12934 -3.14012 0.00311 -0.00629 3.13693 0.00020 -3.13599 3.13139 -0.00480 -3.14103 -0.00280 -0.00098 3.13724 -0.00066 -3.13880 3.13556 -0.00258 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00008 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00004 -0.00012 0.00005 -0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00007 0.00020 0.00004 -0.00017 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00006 0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00018 -0.00054 -0.00010 -0.00005 -0.00037 -0.00050 -0.00029 -0.00009 -0.00022 0.00000 -0.00024 -0.00034 -0.00027 -0.00027 -0.00037 -0.00029 -0.00021 -0.00031 -0.00023 -0.00054 -0.00063 -0.00055 -0.00064 -0.00055 -0.00065 0.00272 0.00234 0.00266 0.00228 0.00252 0.00214 -0.00006 -0.00008 0.00003 0.00001 0.00006 0.00001 -0.00003 -0.00008 0.00004 -0.00002 0.00006 0.00001 0.00002 -0.00002 0.00007 0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00003 0.00010 0.00002 0.00004 -0.00008 0.00002 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00006 -0.00003 -0.00009 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00006 -0.00005 -0.00002 0.00014 -0.00011 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00033 0.00010 0.00000 -0.00003 -0.00003 -0.00015 0.00020 0.00020 0.00008 0.00059 0.00055 0.00061 0.00060 0.00055 0.00061 0.00055 0.00050 0.00056 -0.00090 -0.00063 -0.00089 -0.00062 -0.00088 -0.00061 -0.00056 -0.00022 -0.00056 -0.00022 -0.00048 -0.00013 0.00017 0.00019 -0.00010 -0.00007 -0.00019 -0.00011 0.00008 0.00015 -0.00002 0.00008 -0.00004 0.00006 -0.00004 0.00007 -0.00011 -0.00001 0.00005 0.00000 -0.00005 -0.00009 0.00002 0.00007 -0.00009 -0.00003 -0.00008 0.00000 -0.00007 -0.00001 -0.00003 0.00006 0.00004 0.00005 0.00000 0.00005 0.00000 0.00000 0.00009 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00007 -0.00012 -0.00007 -0.00021 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00026 0.00000 -0.00019 0.00008 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00003 0.00004 0.00007 -0.00011 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00018 -0.00020 0.00000 -0.00004 -0.00040 -0.00053 -0.00044 0.00011 -0.00001 0.00007 0.00035 0.00021 0.00034 0.00032 0.00018 0.00032 0.00034 0.00020 0.00033 -0.00144 -0.00126 -0.00144 -0.00126 -0.00144 -0.00126 0.00216 0.00212 0.00210 0.00206 0.00204 0.00201 0.00011 0.00011 -0.00007 -0.00007 -0.00013 -0.00010 0.00005 0.00007 0.00002 0.00007 0.00001 0.00006 -0.00002 0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00002 0.00004 -0.00005 -0.00003 2.65027 1.88309 2.65953 1.87005 2.36957 2.79316 1.93829 1.93602 2.92930 2.87740 2.09207 2.08675 2.90824 2.08355 2.67821 2.68030 2.67317 2.07585 2.67307 2.07184 2.67063 2.66485 2.07059 2.06709 1.91213 1.93070 1.98903 2.00131 1.96911 1.97905 1.88896 1.85101 1.92710 1.93123 1.88248 1.92319 1.91067 1.88829 1.93933 1.91443 1.88688 2.10333 2.10280 2.07691 2.09768 2.08261 2.10287 2.09939 2.08817 2.09558 2.12873 1.94069 2.21032 2.13451 2.03875 2.10993 2.10907 2.09239 2.08171 2.07339 2.08185 2.12794 -0.01196 -3.07001 0.01052 -3.13269 -1.05150 1.08635 3.13880 2.92510 -1.22024 0.83221 -3.01211 1.15018 -0.93510 1.12676 -0.99414 -3.07942 -0.88937 -3.01027 1.18764 -1.57995 1.54309 0.54317 -2.61697 2.62602 -0.53413 1.62462 -1.42863 -2.53037 0.69957 -0.42871 2.80123 3.11972 -0.01419 -0.00359 -3.13750 -3.12138 0.03060 0.00194 -3.12927 -3.14010 0.00318 -0.00628 3.13700 0.00017 -3.13594 3.13134 -0.00478 -3.14103 -0.00282 -0.00103 3.13718 -0.00065 -3.13876 3.13550 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.004925 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.691873e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 10 23 11 24 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 13 21 22 1.4025 0.9965 1.4074 0.9896 1.2539 1.478 1.0257 1.0245 1.5501 1.5226 1.1071 1.1043 1.5389 1.1026 1.4173 1.4184 1.4146 1.0985 1.4145 1.0964 1.4132 1.4102 1.0957 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 19 6 6 6 7 7 14 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 1 1 3 2 2 8 9 9 13 11 11 12 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 19 20 20 7 14 15 14 15 15 5 10 16 10 16 16 8 9 9 11 17 17 12 18 18 3 6 6 8 13 13 13 21 21 12 22 22 109.5516 110.6169 113.9698 114.6708 112.8338 113.39 108.231 106.0556 110.4134 110.6523 107.8582 110.1958 109.4584 108.191 111.126 109.6842 108.113 120.5109 120.4828 118.9978 120.1863 119.3247 120.4875 120.287 119.6408 120.0696 121.9653 111.1891 126.6482 122.2977 116.8094 120.8928 120.8406 119.8849 119.2737 118.7952 119.28 121.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 19 19 19 20 20 20 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 2 2 8 8 9 9 21 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 8 13 5 10 16 5 10 16 4 10 16 4 10 16 4 10 16 8 9 8 9 8 9 1 3 1 3 1 3 11 17 11 17 12 18 12 18 2 13 2 13 13 21 13 21 12 22 12 22 11 22 11 -0.6753 -175.8871 0.6024 -179.4875 -60.2232 62.2736 179.8654 167.5893 -69.9138 47.6779 -172.6013 65.8885 -53.5971 64.5397 -56.9704 -176.456 -50.9766 -172.4868 68.0276 -90.442 88.4847 31.2041 -149.8692 150.5419 -30.5314 92.9604 -81.9759 -145.0994 39.9644 -24.6802 160.3835 178.7408 -0.8194 -0.2017 -179.7619 -178.8342 1.7592 0.1086 -179.298 -179.9154 0.178 -0.3604 179.7331 0.0112 -179.679 179.4152 -0.275 -179.9679 -0.1607 -0.0564 179.7508 -0.038 -179.8399 179.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 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AuxInfo=1/0/N:12,9,13,8,5,7,11,6,10,4,2,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s3s6;s2s8;s9;s11s12;s5;s5;s6;s8;s9;s4;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.882916 0.000000 2.324109 4.995497 0.000000 3.206728 7.114432 3.207816 0.000000 3.699459 5.024678 2.995545 2.483834 0.000000 2.428085 5.749101 2.498877 1.478047 1.550119 0.000000 4.041392 3.757732 3.491105 3.850140 1.522629 2.568122 0.000000 4.255457 2.471689 3.289813 4.741205 2.553083 3.421618 1.417261 0.000000 4.807272 4.222690 4.767601 4.636466 2.553667 3.404647 1.418357 2.443223 0.000000 1.402506 5.294254 1.253941 2.463408 2.547696 1.538931 3.116830 3.344180 4.172212 0.000000 5.154034 1.407399 4.463923 6.050841 3.852551 4.657831 2.454728 1.414560 2.816165 4.500219 0.000000 5.617830 3.694271 5.637780 5.970652 3.853918 4.646872 2.456888 2.818859 1.414525 5.143813 2.430170 0.000000 5.781346 2.402535 5.526141 6.586401 4.375285 5.175651 2.852811 2.459886 2.456558 5.293966 1.413237 1.410175 0.000000 4.094369 5.065329 2.727965 2.751033 1.107074 2.168464 2.172534 2.703378 3.416442 2.743873 4.094781 4.594912 4.879326 0.000000 4.508154 5.852535 4.012329 2.606457 1.104263 2.137545 2.173438 3.417787 2.703941 3.466453 4.595649 4.096204 4.880069 1.787399 0.000000 2.454272 5.976894 3.318799 2.101861 2.184019 1.102579 2.772959 3.775100 3.162963 2.153839 4.797138 4.336323 5.043057 3.083119 2.517661 0.000000 4.139087 2.734710 2.633990 4.650739 2.751225 3.484115 2.177220 1.098495 3.437593 3.083672 2.187327 3.917346 3.455318 2.496542 3.741306 4.093390 0.000000 5.114661 5.318864 5.309329 4.469394 2.756707 3.465523 2.179886 3.437561 1.096373 4.546494 3.912495 2.181060 3.447111 3.742208 2.498369 3.048706 4.343709 0.000000 3.700287 7.261525 3.086086 1.025678 2.746800 2.113860 4.203210 4.920338 5.183218 2.741161 6.304484 6.511474 7.002265 2.587914 2.931574 2.991969 4.626957 5.119861 0.000000 3.119500 7.811557 3.670850 1.024474 3.403850 2.120909 4.649813 5.518823 5.326920 2.809376 6.769185 6.615753 7.257580 3.738869 3.517813 2.390123 5.435368 5.095936 1.707950 0.000000 6.412464 4.568383 6.651422 6.713334 4.730602 5.453403 3.448114 3.914555 2.178525 6.058916 3.422607 1.095708 2.168009 5.546091 4.799925 4.988353 5.013046 2.509816 7.332416 7.297519 0.000000 6.652622 2.600588 6.463048 7.659089 5.468898 6.233202 3.946441 3.442830 3.457832 6.269530 2.169303 2.194653 1.093857 5.949102 5.957648 6.050301 4.347619 4.364091 8.083777 8.302181 2.524540 0.000000 0.996489 5.945692 2.403102 4.007193 4.453059 3.298919 4.696467 4.638849 5.543578 1.973685 5.438049 6.225682 6.190328 4.688781 5.349195 3.435631 4.365968 5.965723 4.337214 3.893817 7.056790 6.985262 0.000000 5.694178 0.989591 4.505749 6.930182 4.979926 5.649692 3.933991 2.526118 4.687980 5.021766 1.985167 4.411472 3.242365 4.830689 5.895792 6.035544 2.364520 5.770381 6.956199 7.632531 5.370055 3.572132 5.653722 0.000000 1.2905760 0.4858167 0.4112557 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4712 LenP2D= 16327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.09D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.880175033275 -628.898049921654 -0.017874888378 -629.093126526759 -0.195076605105 -629.042143033831 0.050983492928 -629.171588077287 -0.129445043457 -629.179451885142 -0.007863807854 -629.179747357584 -0.000295472442 -629.179896434084 -0.000149076500 -629.179898978011 -0.000002543927 -629.179871339371 0.000027638640 -629.179871271433 0.000000067938 -629.179871521986 -0.000000250554 -629.179871546950 -0.000000024964 -629.179871561531 -0.000000014581 -629.179871562813 -0.000000001283 -629.179871562837 -0.000000000023 -629.179871562837 0.000000000000 -629.179871563 17 6.271634849553e+02 -3.037531506238e+03 9.980526741603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86107731e-01 5.05013983e-01 1.32227198e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017943654 0.005976329 0.020934489 0.025332458 0.020289007 0.003274729 -0.031142271 0.022653564 -0.026623655 -0.005102819 -0.013608593 -0.000815785 0.012925105 -0.002262226 -0.004166121 -0.014289848 -0.007900885 -0.004307995 -0.029001828 -0.002190436 -0.013010178 0.003048168 0.005318808 -0.001608870 0.006669304 -0.015805007 0.008355924 0.025792233 -0.019481069 0.012249615 -0.007739356 -0.012884557 0.001727021 0.004347221 -0.003591230 0.003676066 0.017489462 -0.000463796 0.006724274 -0.005275745 0.004648413 -0.003253616 -0.007149750 -0.004485429 0.004732047 0.006555598 0.000401541 0.001805250 -0.005070562 0.005394075 -0.004069035 -0.004556936 -0.005160042 -0.000668374 -0.002949934 0.000089781 -0.010801601 -0.007975056 -0.003591813 0.008207666 0.004440533 -0.003802513 0.002632599 0.004935692 0.003836598 0.000490777 -0.003102034 0.013386116 0.001111499 -0.006123290 0.013233361 -0.006596724 0.031142271 0.011238188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.198597696943 -629.198720047760 -0.000122350817 -629.198718504842 0.000001542918 -629.198721052267 -0.000002547425 -629.198670444424 0.000050607843 -629.198669575169 0.000000869255 -629.198670705492 -0.000001130323 -629.198670697448 0.000000008044 -629.198670712443 -0.000000014995 -629.198670712665 -0.000000000222 -629.198670712701 -0.000000000036 -629.198670712702 -0.000000000001 -629.198670713 12 6.262237318937e+02 -3.012342012237e+03 9.862332569015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817604 -18.789035 -18.773019 -13.997001 -10.038934 -9.965061 -9.957285 -9.917418 -9.906249 -9.906000 -9.902358 -9.900185 -9.898156 -1.021497 -0.966265 -0.941458 -0.828159 -0.775955 -0.712201 -0.669716 -0.662137 -0.615849 -0.561790 -0.548200 -0.519638 -0.485819 -0.479243 -0.445466 -0.441734 -0.426877 -0.420542 -0.413804 -0.385181 -0.373732 -0.359359 -0.357770 -0.351677 -0.337998 -0.332088 -0.326191 -0.303814 -0.292156 -0.282887 -0.281972 -0.247663 -0.222245 -0.199375 -0.193183 -0.061205 -0.037392 -0.024462 0.030889 0.036736 0.062197 0.089222 0.096545 0.112436 0.113204 0.128084 0.136545 0.142262 0.151680 0.164050 0.167309 0.180501 0.192471 0.195801 0.197918 0.212284 0.228601 0.243019 0.249621 0.269838 0.278740 0.292730 0.309082 0.317571 0.331712 0.349967 0.355228 0.360761 0.367250 0.373434 0.382788 0.388848 0.392090 0.408323 0.413638 0.425157 0.432294 0.449557 0.458614 0.466116 0.492702 0.504120 0.508601 0.516086 0.529372 0.553119 0.572071 0.590209 0.616955 0.630444 0.638625 0.649353 0.673758 0.688384 0.700913 0.716549 0.740979 0.757020 0.779759 0.808564 0.824900 0.840329 0.872753 0.890728 0.912851 0.922655 0.943644 0.956460 0.980741 0.988534 0.996398 1.031607 1.047409 1.096206 1.107253 1.143509 1.153268 1.202610 1.251875 1.299302 1.359286 1.420185 1.476877 1.633624 1.705341 1.720277 22.296305 22.396282 22.534028 22.550919 22.600481 22.654230 22.670802 22.690937 22.782446 31.458443 41.450882 41.521649 41.535385 29.116092 29.117001 29.117140 22.049129 15.957479 15.957006 15.958843 15.955950 15.956058 15.956017 15.953520 15.954830 15.954969 2.508578 2.581085 2.853136 1.772078 1.537830 1.568394 1.696221 1.729038 1.642212 1.591898 1.739569 1.598405 1.486971 1.299309 1.547209 1.251258 1.405983 2.024337 1.675263 1.397583 1.512858 1.446819 1.504432 1.691313 1.656414 1.794341 1.380994 1.511983 1.861205 1.516834 2.315468 2.337851 1.196976 1.806663 1.667323 2.318464 1.423634 1.607459 1.529368 1.454442 1.342104 1.423993 1.583704 1.308308 1.431956 2.240928 1.210911 1.173702 1.739610 1.373250 1.470080 1.605740 1.638545 1.939925 1.824506 1.205124 1.440525 1.494716 1.202305 1.670604 1.315684 1.248001 1.481924 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2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13238 0.85935 0.95587 0.88853 1.25228 1.08680 1.10160 0.50533 0.29870 0.33144 1.13231 0.85944 0.94852 0.89996 1.18133 1.02361 1.24834 0.41606 0.26876 0.46302 1.13253 0.85916 0.97524 0.85398 1.03516 1.17742 1.16433 0.38648 0.32117 0.35186 1.15931 0.83115 0.83528 0.77097 0.91673 1.19569 0.96149 0.17421 0.54842 0.15829 1.17425 0.81415 0.72156 0.69881 0.85726 0.93981 0.88616 0.08661 0.24841 0.15311 1.17438 0.81409 0.73644 0.57618 0.81161 0.83733 0.94103 0.01887 0.09401 0.20102 1.17442 0.81400 0.75659 0.39011 0.88417 0.89300 0.79778 -0.11942 -0.21324 0.08408 1.17430 0.81404 0.74156 0.57610 0.89228 0.91162 0.83903 0.11881 0.23450 0.27488 1.17436 0.81409 0.74707 0.56087 0.89662 0.90974 0.81540 0.10577 0.20797 0.21853 1.17476 0.81388 0.81552 0.25621 0.69984 0.92765 0.77352 0.19014 0.10800 0.05004 1.17448 0.81399 0.77566 0.31533 0.91004 0.77790 0.83500 -0.01974 -0.00678 0.12241 1.17442 0.81414 0.75653 0.51206 0.90244 0.90174 0.79718 0.03961 0.07081 0.22015 1.17434 0.81414 0.74909 0.55359 0.91989 0.89155 0.81764 0.16969 0.06838 0.20990 0.51046 0.26761 0.50989 0.25005 0.51404 0.21325 0.51052 0.23332 0.51583 0.24930 0.49891 0.22037 0.49959 0.21116 0.51612 0.25916 0.51129 0.23672 0.47301 0.15291 0.48432 0.16035 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.412276 -0.441347 -0.257336 -0.551557 -0.580121 -0.204973 0.538506 -0.577127 -0.450417 0.190452 0.301698 -0.189094 -0.368218 0.221930 0.240062 0.272707 0.256155 0.234867 0.280720 0.289253 0.224721 0.251992 0.374073 0.355331 0.00000 -9.92029139e-01 8.45579099e-02 2.17326097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5215 0.2149 0.5524 2.5902 -73.0911 -72.5829 -75.6287 -3.8793 -0.8191 -0.6557 0.6765 1.1846 -1.8611 -3.8793 -0.8191 -0.6557 -64.4894 22.4196 -4.4935 5.4096 -11.9750 20.3745 -6.8383 9.9289 12.7773 -19.3358 -2203.3084 -726.8748 -344.3206 -114.5755 91.3742 -69.0111 2.8380 55.1678 16.9297 -572.4095 -436.5826 -150.4577 5.9082 -37.7593 -11.6368 0 -629.1986707 7.466E-9 1.175E-5 0.502931,0.8807448,-1.3836758,-2.8841748,-0.6089518,-0.4875178 C01 [X(C9H11N1O3)] -0.9920291 0.0845579 0.2173261 @ 0.000003906 -0.000003016 -0.000023182 -0.000017330 -0.000019268 -0.000003694 -0.000014473 -0.000004165 0.000003468 0.000002472 -0.000030697 0.000000249 -0.000022334 0.000001929 0.000000535 0.000028445 -0.000026597 -0.000008464 0.000007342 0.000015912 0.000006092 0.000001624 -0.000018317 -0.000011808 -0.000005635 -0.000001749 0.000003032 0.000020851 0.000032856 0.000027899 0.000023386 0.000029517 -0.000004594 0.000002067 -0.000000844 0.000002601 -0.000002838 0.000000990 -0.000005670 -0.000003021 0.000004299 0.000005955 -0.000000584 0.000001893 -0.000000553 -0.000005736 0.000008944 0.000003478 -0.000001024 -0.000002678 0.000001084 0.000004033 -0.000000411 0.000002519 -0.000012008 0.000005252 -0.000001120 -0.000012986 0.000001468 0.000009955 0.000003969 0.000001422 -0.000002680 0.000001573 -0.000000914 -0.000003876 -0.000002079 -0.000000879 0.000002951 0.000000381 0.000005053 -0.000004175 170.10119999999995 AuxInfo=1/0/N:12,9,13,8,5,7,11,6,10,4,2,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s3s6;s2s8;s9;s11s12;s5;s5;s6;s8;s9;s4;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000013052 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,9,13,8,5,7,11,6,10,4,2,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s3s6;s2s8;s9;s11s12;s5;s5;s6;s8;s9;s4;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8504.inp" -scrdir="/scratch/" chk=000013052-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000047 0.036874 0.011203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.435700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.6863363647 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:12,9,13,8,5,7,11,6,10,4,2,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s3s6;s2s8;s9;s11s12;s5;s5;s6;s8;s9;s4;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.882916 0.000000 2.324110 4.995497 0.000000 3.206728 7.114431 3.207816 0.000000 3.699458 5.024679 2.995545 2.483833 0.000000 2.428085 5.749102 2.498877 1.478047 1.550118 0.000000 4.041392 3.757733 3.491105 3.850139 1.522629 2.568122 0.000000 4.255457 2.471690 3.289813 4.741204 2.553083 3.421618 1.417261 0.000000 4.807272 4.222690 4.767602 4.636465 2.553667 3.404647 1.418357 2.443223 0.000000 1.402507 5.294255 1.253942 2.463407 2.547695 1.538931 3.116829 3.344180 4.172211 0.000000 5.154034 1.407400 4.463923 6.050840 3.852551 4.657831 2.454728 1.414560 2.816165 4.500219 0.000000 5.617830 3.694271 5.637780 5.970651 3.853918 4.646871 2.456888 2.818859 1.414525 5.143812 2.430170 0.000000 5.781346 2.402535 5.526141 6.586401 4.375286 5.175652 2.852812 2.459887 2.456559 5.293966 1.413237 1.410176 0.000000 4.094369 5.065330 2.727965 2.751032 1.107074 2.168464 2.172534 2.703378 3.416442 2.743873 4.094781 4.594912 4.879326 0.000000 4.508154 5.852536 4.012330 2.606457 1.104264 2.137545 2.173437 3.417787 2.703940 3.466453 4.595649 4.096203 4.880069 1.787399 0.000000 2.454272 5.976894 3.318799 2.101861 2.184018 1.102579 2.772958 3.775100 3.162963 2.153839 4.797138 4.336323 5.043057 3.083118 2.517661 0.000000 4.139087 2.734710 2.633990 4.650738 2.751225 3.484114 2.177220 1.098495 3.437592 3.083672 2.187327 3.917346 3.455319 2.496542 3.741306 4.093390 0.000000 5.114661 5.318864 5.309330 4.469394 2.756707 3.465524 2.179886 3.437561 1.096373 4.546494 3.912495 2.181059 3.447112 3.742208 2.498369 3.048707 4.343709 0.000000 3.700287 7.261526 3.086086 1.025678 2.746800 2.113860 4.203210 4.920338 5.183218 2.741161 6.304485 6.511474 7.002265 2.587914 2.931575 2.991969 4.626957 5.119862 0.000000 3.119500 7.811557 3.670851 1.024475 3.403850 2.120908 4.649812 5.518823 5.326920 2.809375 6.769185 6.615752 7.257580 3.738868 3.517813 2.390123 5.435368 5.095937 1.707950 0.000000 6.412464 4.568384 6.651422 6.713334 4.730602 5.453403 3.448114 3.914555 2.178525 6.058916 3.422606 1.095708 2.168009 5.546091 4.799925 4.988353 5.013046 2.509816 7.332416 7.297519 0.000000 6.652621 2.600587 6.463047 7.659088 5.468898 6.233202 3.946441 3.442830 3.457832 6.269529 2.169302 2.194654 1.093857 5.949102 5.957648 6.050301 4.347619 4.364091 8.083777 8.302181 2.524540 0.000000 0.996489 5.945692 2.403102 4.007193 4.453058 3.298919 4.696467 4.638849 5.543578 1.973685 5.438050 6.225682 6.190328 4.688781 5.349196 3.435631 4.365968 5.965724 4.337214 3.893817 7.056791 6.985261 0.000000 5.694178 0.989590 4.505749 6.930182 4.979927 5.649692 3.933991 2.526118 4.687980 5.021766 1.985167 4.411472 3.242364 4.830689 5.895792 6.035544 2.364520 5.770381 6.956200 7.632531 5.370055 3.572131 5.653722 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,9,13,8,5,7,11,6,10,4,2,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s3s6;s2s8;s9;s11s12;s5;s5;s6;s8;s9;s4;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2905759 0.4858167 0.4112557 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= 5050 NPrTT= 25957 LenC2= 4712 LenP2D= 16327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.09D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.914801884559 -628.901408622950 0.013393261609 -629.100346033252 -0.198937410303 -628.908419795348 0.191926237904 -629.171255556998 -0.262835761651 -629.197435308071 -0.026179751073 -629.198620455302 -0.001185147231 -629.198688681406 -0.000068226104 -629.198695321523 -0.000006640117 -629.198697182020 -0.000001860497 -629.198691060429 0.000006121591 -629.198691202312 -0.000000141883 -629.198691162571 0.000000039741 -629.198691277670 -0.000000115100 -629.198691288283 -0.000000010613 -629.198691288912 -0.000000000629 -629.198691288915 -0.000000000003 -629.198691288941 -0.000000000026 -629.198691289 18 6.262236508820e+02 -3.012341984737e+03 9.862333062011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 2.16D+02 7.50D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 4.94D+01 2.13D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 2.42D-01 4.39D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 6.97D-05 8.42D-04. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 1.54D-08 1.27D-05. 4 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 1.19D-12 9.57D-08. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 6.27D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.157 11.425 119.129 12.842 -10.267 83.956 215.917 37.019 240.581 31.572 -41.902 160.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT947.100S 2017-04-21T04:09:12.000+02:00 -18.81760 -18.78904 -18.77301 -13.99700 -10.03893 -9.96506 -9.95728 -9.91742 -9.90625 -9.90600 -9.90236 -9.90019 -9.89815 -1.02149 -0.96627 -0.94145 -0.82816 -0.77596 -0.71220 -0.66971 -0.66213 -0.61585 -0.56179 -0.54820 -0.51964 -0.48582 -0.47924 -0.44547 -0.44174 -0.42688 -0.42054 -0.41380 -0.38518 -0.37373 -0.35936 -0.35777 -0.35167 -0.33800 -0.33209 -0.32619 -0.30382 -0.29216 -0.28289 -0.28197 -0.24766 -0.22224 -0.19937 -0.19318 -0.06120 -0.03739 -0.02446 0.03089 0.03673 0.06220 0.08922 0.09654 0.11244 0.11321 0.12809 0.13655 0.14227 0.15168 0.16405 0.16731 0.18051 0.19247 0.19580 0.19792 0.21226 0.22861 0.24303 0.24962 0.26984 0.27877 0.29275 0.30909 0.31759 0.33171 0.34998 0.35524 0.36076 0.36725 0.37344 0.38278 0.38885 0.39209 0.40829 0.41365 0.42516 0.43228 0.44956 0.45861 0.46611 0.49270 0.50412 0.50860 0.51608 0.52936 0.55313 0.57207 0.59021 0.61695 0.63044 0.63862 0.64934 0.67373 0.68836 0.70090 0.71656 0.74097 0.75702 0.77975 0.80855 0.82489 0.84032 0.87277 0.89072 0.91285 0.92266 0.94365 0.95646 0.98075 0.98854 0.99639 1.03161 1.04741 1.09619 1.10725 1.14353 1.15327 1.20260 1.25188 1.29931 1.35930 1.42020 1.47688 1.63361 1.70535 1.72027 22.29630 22.39629 22.53403 22.55092 22.60048 22.65423 22.67080 22.69093 22.78244 31.45844 41.45089 41.52164 41.53539 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.412302 -0.441330 -0.257341 -0.551577 -0.580003 -0.204983 0.538478 -0.577139 -0.450413 0.190483 0.301677 -0.189079 -0.368223 0.221905 0.240050 0.272698 0.256126 0.234866 0.280727 0.289260 0.224721 0.251993 0.374069 0.355339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.038233 -0.085991 -0.257341 0.018409 -0.118048 0.067715 0.538478 -0.321014 -0.215547 0.190483 0.301677 0.035642 -0.116230 0.00000 -9.98090474e-01 1.26533767e-01 1.61734272e-01 1.30156962e+02 1.14253205e+01 1.19128503e+02 1.28422250e+01 -1.02670334e+01 8.39562812e+01 -4.9759 -0.0003 0.0002 0.0005 3.6247 8.6677 31.0956 37.4793 69.6838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0289 37.4642 69.6729 88.2400 174.5810 223.1838 238.7470 248.7996 290.9652 296.7681 341.9786 374.0836 422.8039 436.4650 471.8292 517.3253 557.1075 578.4211 596.6068 623.9439 634.2787 696.4689 706.6374 748.6648 777.9634 799.6969 870.9954 891.5931 917.0031 971.2035 974.0650 985.5149 991.0985 1046.3486 1075.3575 1097.1006 1130.2865 1142.4939 1172.3551 1184.0243 1207.3281 1244.1560 1276.0533 1315.5718 1323.9768 1343.9171 1365.0837 1394.8414 1442.0637 1464.5245 1495.9323 1611.7801 1614.7818 1636.4154 1646.1953 3000.4001 3059.8422 3075.3676 3114.6214 3125.3152 3147.3711 3174.0779 3456.1790 3498.5756 3578.2219 3588.8383 5.2977 7.0585 7.1192 4.2866 5.7843 4.2820 4.7714 2.9985 3.0914 1.6331 1.9802 1.1218 3.2309 3.2617 3.2465 7.5462 4.0079 2.4911 1.5965 2.7547 1.6816 2.2796 4.0279 4.0580 3.0727 1.6792 1.5331 1.4400 2.3883 1.7962 1.5628 5.9203 2.7473 2.2047 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