Gaussian 09 GINC-KIMIK2077 CBGUSER 000188086 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17283.inp" -scrdir="/scratch/" chk=000188086.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188086 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 11 4 4 7 9 6 7 13 14 8 15 16 17 18 10 19 20 11 21 22 23 24 25 12 26 27 28 1.2085 1.2052 1.3273 1.4949 1.486 1.5331 1.5347 1.1081 1.1127 1.5357 1.1073 1.1074 1.1128 1.1162 1.5266 1.1079 1.1085 1.5379 1.1123 1.1159 1.0962 1.0959 1.0959 1.4916 1.1049 1.0999 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 7 2 6 6 6 7 7 13 5 5 5 8 8 15 3 3 3 5 5 17 6 6 6 10 10 19 3 3 3 11 11 21 8 8 8 23 23 24 1 1 9 11 11 11 26 26 27 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 9 9 3 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 9 12 12 26 27 28 27 28 28 117.719 124.4675 117.8061 118.9061 110.6672 110.136 110.0163 110.1362 110.4074 105.3522 111.0968 110.1896 110.2278 109.5734 109.6591 105.9637 111.4937 108.614 108.7117 110.839 110.2565 106.781 111.6377 109.9207 109.8539 109.7619 109.776 105.7204 110.5411 110.3397 109.2566 109.4841 110.3545 106.795 111.0751 111.7037 111.7265 107.3038 107.3363 107.4578 120.1548 123.7601 116.0778 112.666 111.3324 111.6329 106.3671 107.74 106.7647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 7 9 4 4 4 9 9 9 4 4 4 7 7 7 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 19 19 19 20 20 20 3 3 21 21 22 22 1 1 1 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 4 4 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 2 5 17 18 5 17 18 11 21 22 11 21 22 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 1 12 1 12 1 12 26 27 28 26 27 28 -178.5406 0.4432 105.5039 -132.08 -16.2481 -73.5489 48.8672 164.6991 -85.5442 153.2054 36.0807 93.4387 -27.8116 -144.9363 -178.944 -57.3123 59.2898 59.0374 -179.3308 -62.7287 -56.6644 64.9674 -178.4305 -178.0559 60.8163 -57.2028 -56.0374 -177.1653 64.8157 59.8935 -61.2344 -179.2534 179.9423 -58.0079 57.9211 57.9512 -179.999 -64.0699 -57.9605 64.0893 -179.9816 179.996 -60.2375 60.173 57.8548 177.6213 -61.9682 -57.938 61.8285 -177.761 -95.7325 85.2192 26.0235 -153.0248 143.2928 -35.7555 142.4573 -98.1411 21.0685 -38.5326 80.8691 -159.9213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5050 LenP2D= 17045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.08D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00211 0.00293 0.00312 0.00332 0.00378 0.00414 0.00735 0.00819 0.02730 0.03468 0.03507 0.03624 0.03750 0.04089 0.04625 0.04788 0.04825 0.04854 0.05331 0.05507 0.05548 0.06447 0.06924 0.07464 0.08101 0.08349 0.08356 0.09478 0.09980 0.12043 0.12218 0.12225 0.12959 0.13548 0.15746 0.15902 0.16000 0.16004 0.16060 0.16314 0.21761 0.21780 0.22090 0.22305 0.23397 0.23955 0.24877 0.25596 0.28157 0.28450 0.28972 0.29198 0.29680 0.29951 0.31895 0.32142 0.32307 0.32357 0.32514 0.32750 0.32808 0.32825 0.32870 0.32889 0.32951 0.33241 0.33343 0.33665 0.33826 0.34111 0.34139 0.35375 0.36676 0.41363 0.58223 0.80482 0.98438 RFO step: Lambda=-1.52435161D-08. 1 2 0.00047142 0.00000013 0.00000011 0.00000002 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 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.37660 2.43703 2.62151 2.79133 2.78811 2.92124 2.92076 2.09398 2.09399 2.92146 2.09787 2.09737 2.09474 2.08672 2.91733 2.09549 2.09516 2.92379 2.08358 2.10105 2.08842 2.09061 2.09064 2.86647 2.09208 2.08876 2.07959 2.01860 2.13072 2.13055 2.00060 1.94366 1.91361 1.90430 1.90580 1.92325 1.87183 1.96962 1.91060 1.91268 1.90419 1.90605 1.85730 1.99033 1.89680 1.84942 1.91236 1.92482 1.88667 1.96735 1.90610 1.90609 1.91204 1.91280 1.85613 2.00796 1.91535 1.84723 1.89724 1.87357 1.92083 1.94374 1.93795 1.93836 1.88067 1.88112 1.87926 2.09161 2.15416 2.03696 1.91806 1.92610 1.92541 1.85571 1.90191 1.93530 3.13046 0.07460 1.97253 -2.17186 -0.14794 -1.25478 0.88401 2.90793 -1.70642 2.43104 0.35899 1.52639 -0.61934 -2.69140 3.12647 -1.03246 0.99835 1.01531 3.13957 -1.11282 -1.02991 1.09435 3.12515 3.11575 0.98550 -1.08924 -1.05171 3.10122 1.02648 0.99997 -1.13028 3.07817 3.13464 -1.01901 1.00414 1.00676 3.13630 -1.12374 -1.01669 1.11285 3.13599 3.13798 -1.04930 1.04123 1.01180 3.10771 -1.08495 -1.01849 1.07742 -3.11524 -2.33940 0.83331 -0.18403 2.98868 1.89320 -1.21728 1.92675 -2.31537 -0.17075 -1.24719 0.79388 2.93850 0.00001 -0.00001 0.00007 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00002 0.00003 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00007 -0.00001 0.00000 -0.00012 0.00005 0.00015 -0.00009 -0.00018 -0.00017 -0.00016 -0.00014 -0.00009 -0.00008 -0.00006 0.00040 0.00046 0.00045 0.00031 0.00037 0.00036 0.00011 0.00010 0.00012 0.00012 0.00011 0.00012 0.00010 0.00009 0.00011 0.00036 0.00034 0.00034 0.00036 0.00034 0.00034 0.00036 0.00034 0.00034 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00018 0.00018 0.00006 0.00006 0.00015 0.00015 -0.00028 -0.00048 -0.00030 -0.00028 -0.00048 -0.00030 0.00001 -0.00004 0.00010 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00012 -0.00012 -0.00021 -0.00025 -0.00022 0.00003 -0.00001 0.00002 0.00016 0.00013 0.00011 -0.00010 -0.00013 -0.00015 0.00030 0.00032 0.00031 0.00030 0.00033 0.00032 0.00029 0.00031 0.00030 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00006 -0.00002 -0.00003 0.00011 0.00012 0.00010 0.00007 0.00008 0.00006 0.00009 0.00010 0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00012 -0.00009 -0.00005 -0.00002 -0.00007 -0.00003 0.00032 0.00032 0.00033 0.00028 0.00028 0.00030 0.00002 -0.00002 0.00014 0.00000 0.00006 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00005 0.00011 0.00005 0.00004 0.00001 0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 0.00002 0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00006 0.00002 -0.00001 -0.00014 0.00004 0.00015 0.00003 -0.00030 -0.00038 -0.00041 -0.00036 -0.00006 -0.00009 -0.00003 0.00055 0.00059 0.00056 0.00021 0.00024 0.00021 0.00041 0.00042 0.00043 0.00042 0.00043 0.00044 0.00039 0.00040 0.00041 0.00033 0.00035 0.00034 0.00035 0.00037 0.00036 0.00030 0.00032 0.00031 0.00014 0.00016 0.00013 0.00011 0.00012 0.00010 0.00012 0.00013 0.00011 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00006 0.00005 0.00005 0.00009 0.00001 0.00004 0.00008 0.00012 0.00004 -0.00016 0.00004 0.00000 -0.00020 0.00000 2.37662 2.43701 2.62165 2.79133 2.78817 2.92125 2.92080 2.09397 2.09398 2.92148 2.09787 2.09736 2.09474 2.08672 2.91734 2.09549 2.09516 2.92378 2.08358 2.10103 2.08842 2.09061 2.09063 2.86645 2.09211 2.08877 2.07955 2.01857 2.13067 2.13066 2.00065 1.94370 1.91362 1.90433 1.90576 1.92319 1.87183 1.96961 1.91063 1.91267 1.90419 1.90605 1.85730 1.99031 1.89680 1.84945 1.91235 1.92479 1.88670 1.96739 1.90609 1.90607 1.91204 1.91279 1.85613 2.00787 1.91535 1.84722 1.89726 1.87362 1.92085 1.94375 1.93795 1.93836 1.88067 1.88112 1.87925 2.09162 2.15415 2.03697 1.91799 1.92612 1.92541 1.85557 1.90195 1.93545 3.13049 0.07430 1.97215 -2.17227 -0.14830 -1.25484 0.88392 2.90790 -1.70586 2.43163 0.35955 1.52659 -0.61910 -2.69118 3.12688 -1.03204 0.99877 1.01573 3.14000 -1.11238 -1.02952 1.09475 3.12556 3.11608 0.98585 -1.08890 -1.05136 3.10159 1.02684 1.00027 -1.12996 3.07847 3.13478 -1.01885 1.00427 1.00687 3.13643 -1.12364 -1.01657 1.11298 3.13610 3.13803 -1.04924 1.04128 1.01184 3.10775 -1.08491 -1.01844 1.07747 -3.11519 -2.33935 0.83340 -0.18402 2.98873 1.89328 -1.21716 1.92678 -2.31553 -0.17071 -1.24718 0.79368 2.93850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.001739 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350509e-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 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 11 4 4 7 9 6 7 13 14 8 15 16 17 18 10 19 20 11 21 22 23 24 25 12 26 27 28 1.2576 1.2896 1.3872 1.4771 1.4754 1.5459 1.5456 1.1081 1.1081 1.546 1.1101 1.1099 1.1085 1.1042 1.5438 1.1089 1.1087 1.5472 1.1026 1.1118 1.1051 1.1063 1.1063 1.5169 1.1071 1.1053 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 4 4 7 2 6 6 6 7 7 13 5 5 5 8 8 15 3 3 3 5 5 17 6 6 6 10 10 19 3 3 3 11 11 21 8 8 8 23 23 24 1 1 9 11 11 11 26 26 27 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 9 9 3 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 9 12 12 26 27 28 27 28 28 115.6571 122.0813 122.0717 114.6259 111.3635 109.6417 109.1082 109.1944 110.194 107.2477 112.8511 109.4694 109.5883 109.1021 109.2085 106.4155 114.0376 108.6784 105.964 109.5704 110.284 108.0983 112.7208 109.2114 109.2107 109.5517 109.5953 106.3487 115.0476 109.7416 105.8386 108.7039 107.3476 110.0553 111.3683 111.0365 111.0597 107.7547 107.7804 107.6736 119.8404 123.4245 116.7093 109.8966 110.3574 110.3181 106.3246 108.9714 110.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 7 9 4 4 4 9 9 9 4 4 4 7 7 7 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 19 19 19 20 20 20 3 3 21 21 22 22 1 1 1 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 4 4 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 2 5 17 18 5 17 18 11 21 22 11 21 22 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 1 12 1 12 1 12 26 27 28 26 27 179.3621 4.274 113.0176 -124.4387 -8.4763 -71.8938 50.65 166.6123 -97.7704 139.2885 20.5685 87.4555 -35.4856 -154.2057 179.1335 -59.1554 57.201 58.1727 179.8839 -63.7597 -59.0097 62.7015 179.0578 178.5193 56.4649 -62.409 -60.2585 177.687 58.8132 57.2942 -64.7603 176.3659 179.6016 -58.3848 57.5328 57.6833 179.6969 -64.3855 -58.2522 63.7614 179.679 179.7931 -60.1202 59.6582 57.9718 178.0584 -62.1632 -58.3552 61.7314 -178.4902 -134.0377 47.7453 -10.544 171.2389 108.4722 -69.7449 110.3945 -132.6609 -9.7832 -71.4585 45.4861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.469745 0.000000 3.229319 2.181868 0.000000 4.199204 1.205206 1.327252 0.000000 3.202541 4.401178 2.504230 3.386703 0.000000 4.470784 5.780931 3.855256 4.672198 1.533058 0.000000 3.672842 3.527435 1.494918 2.417056 1.534668 2.523137 0.000000 4.809696 6.847937 5.034422 5.828732 2.530479 1.535661 3.889975 0.000000 2.386034 2.756043 1.485956 2.490380 3.204403 4.595977 2.552510 5.592473 0.000000 6.259545 8.205993 6.351541 7.123527 3.891404 2.533283 5.056339 1.526570 6.964961 0.000000 1.208546 3.359033 2.485361 3.276700 3.361005 4.819061 3.386049 5.428916 1.537931 6.908882 0.000000 2.385189 3.152831 3.285095 3.537797 4.472822 5.981909 4.459072 6.510986 2.570419 8.029807 1.491630 0.000000 3.370063 4.175607 2.733294 3.252260 1.108085 2.178925 2.180342 2.772862 3.558742 4.192872 3.426940 4.222045 0.000000 2.291199 4.683914 2.769473 3.851386 1.112721 2.180873 2.187293 2.753900 2.916044 4.179402 2.760952 4.027763 1.766034 0.000000 4.750277 6.239513 4.154874 5.128253 2.179028 1.107311 2.750682 2.173417 4.727885 2.762145 5.141144 6.451175 3.098298 2.554542 0.000000 5.348632 5.880449 4.146153 4.710813 2.179555 1.107363 2.767175 2.174559 5.159418 2.763576 5.526901 6.571700 2.539561 3.101603 1.768294 0.000000 3.968648 4.216116 2.129553 3.200260 2.192830 2.791616 1.112774 4.208883 2.735759 5.209613 3.787457 5.030792 3.109735 2.549682 2.555825 3.141185 0.000000 4.714547 3.693777 2.133376 2.493138 2.187982 2.754861 1.116199 4.192254 3.465380 5.179279 4.345949 5.239906 2.560004 3.114507 3.065475 2.531682 1.789240 0.000000 4.916762 6.712182 5.157312 5.759183 2.761895 2.178296 4.192181 1.107870 5.804719 2.168284 5.468014 6.340237 2.541377 3.070887 3.092560 2.539177 4.755979 4.406397 0.000000 4.257903 7.026867 5.162565 6.103329 2.760411 2.177906 4.179670 1.108495 5.423397 2.168931 5.076870 6.214148 3.098618 2.516798 2.537078 3.093335 4.390001 4.731414 1.766808 0.000000 2.559809 3.767790 2.143427 3.347601 3.278328 4.441763 2.645971 5.460098 1.112302 6.722064 2.177980 3.460644 3.930818 2.847730 4.319698 5.111361 2.382064 3.652815 5.875958 5.200895 0.000000 3.218185 2.530289 2.132403 2.688982 4.262815 5.645614 3.412937 6.693929 1.115934 8.055769 2.191904 2.698185 4.546578 4.031359 5.743697 6.128915 3.525050 4.161340 6.881365 6.539092 1.788811 0.000000 6.739972 8.997348 7.200899 7.964490 4.700434 3.491358 5.990146 2.176170 7.731011 1.096245 7.495721 8.553350 4.870882 4.850964 3.771849 3.773320 6.188010 6.166310 2.503430 2.504480 7.510563 8.838888 0.000000 6.487894 8.574742 6.579585 7.471593 4.225174 2.805694 5.218499 2.183772 7.091921 1.095930 7.168212 8.413726 4.766149 4.418035 2.580560 3.129331 5.135616 5.396994 3.092728 2.538466 6.682635 8.165245 1.765645 0.000000 6.938293 8.318183 6.574828 7.192487 4.225802 2.805515 5.227752 2.184028 7.387191 1.095893 7.450293 8.507261 4.424003 4.755498 3.127677 2.581911 5.450906 5.113412 2.539147 3.093603 7.220025 8.441336 1.765984 1.767106 0.000000 3.221289 2.263562 3.028503 2.864463 4.564692 6.090681 4.341263 6.754347 2.733201 8.258753 2.171650 1.104924 4.190909 4.384056 6.633113 6.507660 5.039829 4.925449 6.509239 6.633213 3.797506 2.695279 8.846323 8.697606 8.603256 0.000000 2.986895 3.667142 4.002951 4.250125 5.410271 6.910860 5.263615 7.469767 3.017003 8.976929 2.151368 1.099895 5.264628 4.887297 7.278463 7.535974 5.691299 6.074455 7.363900 7.099117 3.786351 2.798242 9.501049 9.292034 9.495837 1.765091 0.000000 2.595580 3.961856 4.067066 4.281593 4.765512 6.205717 5.063150 6.488037 3.497268 8.010833 2.155472 1.100398 4.342450 4.269201 6.784879 6.822865 5.722130 5.824010 6.180601 6.137862 4.312570 3.773612 8.407555 8.490180 8.521325 1.781199 1.766030 0.000000 1.4497796 0.4260379 0.3605806 -9.95413 -9.94981 -9.89753 -9.89675 -9.89479 -9.89044 -9.87772 -1.10300 -0.99964 -0.90278 -0.73894 -0.72535 -0.69729 -0.67334 -0.63370 -0.56547 -0.53973 -0.52384 -0.49561 -0.46577 -0.45888 -0.44566 -0.43170 -0.41306 -0.40389 -0.40189 -0.39235 -0.37960 -0.37435 -0.35655 -0.35103 -0.33908 -0.33603 -0.33377 -0.32472 -0.29793 -0.29439 -0.28884 -0.28078 -0.24661 -0.21206 -0.17704 -0.07939 -0.06889 0.07170 0.07469 0.08223 0.08941 0.09927 0.10674 0.11663 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78012 -18.77339 -14.11037 -14.07553 -10.00463 -9.95413 -9.94981 -9.89753 -9.89675 -9.89479 -9.89044 -9.87772 -1.10300 -0.99964 -0.90278 -0.73894 -0.72535 -0.69729 -0.67334 -0.63370 -0.56547 -0.53973 -0.52384 -0.49561 -0.46577 -0.45888 -0.44566 -0.43170 -0.41306 -0.40389 -0.40189 -0.39235 -0.37960 -0.37435 -0.35655 -0.35103 -0.33908 -0.33603 -0.33377 -0.32472 -0.29793 -0.29439 -0.28884 -0.28078 -0.24661 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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 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 N 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 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85920 0.97585 0.84068 1.09535 1.04121 1.26659 0.29535 0.26244 0.40294 1.13253 0.85905 0.97751 0.90324 0.97800 1.34774 1.04646 0.18312 0.45579 0.37077 1.15943 0.83076 0.85338 0.65539 0.97946 0.92248 1.11983 0.10768 0.04714 0.36527 1.16016 0.82988 0.94409 0.78090 0.97877 1.00919 0.81231 0.03634 0.20235 0.20018 1.17426 0.81420 0.72313 0.62337 0.87053 0.92430 0.87985 0.05779 0.17160 0.12871 1.17429 0.81424 0.72429 0.61256 0.86308 0.90622 0.89343 0.05287 0.16555 0.14387 1.17436 0.81416 0.73588 0.64225 0.73439 0.96386 0.92157 0.03421 0.20913 0.15316 1.17428 0.81428 0.72506 0.60156 0.86565 0.90585 0.88973 0.04739 0.17703 0.15644 1.17427 0.81419 0.73114 0.69049 0.93294 0.81821 0.90845 0.19769 0.11198 0.14822 1.17422 0.81434 0.72632 0.67437 0.87624 0.92285 0.92098 0.13689 0.23172 0.22851 1.17462 0.81390 0.80152 0.29772 0.81945 0.78000 0.87156 0.05341 0.06937 0.05697 1.17415 0.81428 0.72688 0.70751 0.89729 0.95360 0.91133 0.17222 0.23164 0.19594 0.51167 0.27749 0.50793 0.24248 0.51428 0.29703 0.51438 0.29103 0.51083 0.27694 0.50525 0.25095 0.51442 0.28469 0.51369 0.27942 0.50475 0.24578 0.50089 0.24884 0.51499 0.26333 0.51503 0.27160 0.51498 0.27150 0.49928 0.21800 0.50313 0.24777 0.50620 0.24433 -1.1300 1.2404 -1.5295 2.2704 -72.3024 -86.6318 -68.6435 9.2022 -0.1087 -1.9190 3.5568 -10.7726 7.2158 9.2022 -0.1087 -1.9190 25.2006 -43.3326 46.9051 -15.4401 18.4281 19.1690 11.4897 -11.6962 14.4747 -2.9571 -3136.6253 -799.6543 -363.6372 223.3217 48.0709 143.3982 -98.5444 49.6772 -90.6201 -663.3991 -560.7069 -177.8623 -30.4489 16.5522 38.9025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726517 0.000000 3.581992 2.253553 0.000000 4.652700 1.289620 1.387245 0.000000 4.010602 4.567393 2.535867 3.502316 0.000000 5.269316 5.949806 3.888640 4.777752 1.545851 0.000000 4.207523 3.583827 1.477107 2.425028 1.545598 2.553286 0.000000 5.756854 7.087916 5.110180 5.994737 2.576006 1.545969 3.942364 0.000000 2.431449 2.710859 1.475405 2.505078 3.288056 4.678508 2.583219 5.735006 0.000000 7.167700 8.448559 6.433935 7.287320 3.954176 2.572337 5.125492 1.543782 7.108659 0.000000 1.257645 3.511088 2.550207 3.465968 3.479631 4.929964 3.445503 5.610925 1.547203 7.088750 0.000000 2.446265 3.325477 3.054522 3.468615 3.897106 5.403824 4.031460 5.923622 2.608531 7.463294 1.516870 0.000000 4.308897 4.417403 2.796846 3.421592 1.108084 2.183819 2.177815 2.809684 3.664602 4.250345 3.620919 3.582668 0.000000 3.112851 4.837518 2.790184 3.971291 1.108093 2.176925 2.190700 2.807957 3.012760 4.241494 2.862699 3.502249 1.784334 0.000000 5.371644 6.351504 4.162274 5.194837 2.183129 1.110145 2.787016 2.178471 4.780402 2.794412 5.184545 5.927670 3.099309 2.525593 0.000000 6.148203 6.042172 4.168087 4.790508 2.184470 1.109881 2.773071 2.179656 5.218015 2.800473 5.645088 5.985636 2.542351 3.095250 1.777824 0.000000 4.377226 4.230637 2.111716 3.173316 2.182980 2.766338 1.108491 4.220696 2.800333 5.223043 3.839386 4.741175 3.094216 2.556056 2.538077 3.069954 0.000000 5.244043 3.677886 2.073260 2.395002 2.188968 2.823451 1.104245 4.254390 3.442085 5.281494 4.373661 4.728080 2.510367 3.105600 3.173687 2.588106 1.791258 0.000000 5.975294 6.996124 5.247955 5.950706 2.804963 2.178955 4.231647 1.108885 5.964005 2.181439 5.705903 5.727820 2.582432 3.140199 3.092826 2.530767 4.757578 4.427797 0.000000 5.164881 7.257501 5.236988 6.274176 2.798172 2.178815 4.236378 1.108710 5.578281 2.181871 5.242178 5.657428 3.124773 2.573343 2.533458 3.093405 4.430525 4.790110 1.775103 0.000000 2.534593 3.653455 2.119310 3.314834 3.447914 4.609643 2.730657 5.703658 1.102582 6.959911 2.168784 3.520447 4.107165 3.051625 4.454899 5.233672 2.502237 3.687700 6.129648 5.474320 0.000000 3.053274 2.248445 2.075668 2.549506 4.304894 5.706005 3.419274 6.805413 1.111827 8.179206 2.157737 2.919379 4.572170 4.107526 5.810668 6.150397 3.624461 4.087294 6.982927 6.678610 1.814558 0.000000 7.692444 9.269596 7.299481 8.153351 4.771628 3.535194 6.067888 2.201790 7.898897 1.105142 7.702651 7.987960 4.935724 4.931062 3.811564 3.814753 6.219332 6.265020 2.526156 2.529162 7.780816 8.982846 0.000000 7.263898 8.771441 6.639298 7.604426 4.277745 2.841501 5.285497 2.198479 7.208629 1.106304 7.293356 7.873833 4.814448 4.458219 2.609883 3.168298 5.147622 5.518578 3.108084 2.546438 6.891431 8.285796 1.786310 0.000000 7.863790 8.552071 6.644826 7.334747 4.279868 2.838247 5.277861 2.198783 7.510406 1.106318 7.634394 7.924329 4.477871 4.808532 3.154692 2.612909 5.429001 5.200632 2.549037 3.108628 7.423048 8.531782 1.786615 1.786337 0.000000 3.104259 3.391130 2.885222 3.217269 3.244719 4.703109 3.586486 5.162373 2.963453 6.697630 2.160911 1.107081 2.690150 3.065393 5.385542 5.192367 4.466493 4.148713 4.838270 5.035100 3.869075 3.467745 7.212755 7.216274 7.079038 0.000000 3.221713 2.640084 3.147650 3.158783 4.563970 6.103630 4.380235 6.772768 2.778346 8.300242 2.165444 1.105322 4.214351 4.342729 6.626257 6.552573 5.111685 4.924618 6.548204 6.612386 3.819667 2.675451 8.883809 8.717462 8.667538 1.770668 0.000000 2.597877 4.345474 4.121094 4.561733 4.641798 6.067878 4.999014 6.356103 3.535566 7.891132 2.161290 1.100470 4.280113 4.093450 6.604968 6.733730 5.671526 5.734875 6.103704 5.951140 4.322304 3.820946 8.287990 8.329175 8.439812 1.796886 1.816590 0.000000 1.2763136 0.4138178 0.3478194 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= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5030 LenP2D= 16962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.24D-03 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.232485187604 -573.104970490843 0.127514696761 -573.441097635535 -0.336127144692 -573.397781574643 0.043316060893 -573.513369903649 -0.115588329006 -573.570769552119 -0.057399648470 -573.571959125416 -0.001189573297 -573.572428500051 -0.000469374635 -573.572454874251 -0.000026374200 -573.572534902306 -0.000080028055 -573.572534583943 0.000000318363 -573.572535055288 -0.000000471345 -573.572535136863 -0.000000081576 -573.572535155536 -0.000000018672 -573.572535163263 -0.000000007728 -573.572535163466 -0.000000000202 -573.572535163490 -0.000000000025 -573.572535163492 -0.000000000002 -573.572535163 18 5.715312705076e+02 -2.791212897903e+03 9.196865422594e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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. -4.44561854e-01 4.88016697e-01 -6.01767172e-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 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049179177 0.057516679 0.015718307 0.112994698 0.001865922 0.021857547 -0.024929483 0.036076983 -0.023445423 -0.100593133 -0.042495146 -0.010985950 0.001053773 0.005508974 -0.001443843 0.001121045 0.000992658 0.002754277 0.004636713 -0.008990434 0.001089069 0.000125294 0.001441505 0.000804667 0.012647560 0.002364155 -0.013932437 -0.004744844 0.002762193 0.003552346 0.042750276 -0.042454183 -0.019619022 0.009798169 -0.010257343 0.020897359 -0.000143824 -0.002874693 -0.001097770 -0.002957822 -0.003797392 -0.001976430 -0.000054159 0.001662916 -0.001361873 -0.000481056 -0.001645337 0.000796959 0.001632187 0.000153578 0.003657900 0.006829154 0.005279882 0.002385237 0.000561504 -0.001314713 0.000009310 0.000626646 -0.000215809 -0.001060435 -0.002335166 -0.005230020 0.006353135 -0.004393358 -0.003194609 0.005265741 -0.003892023 0.003204101 0.004137288 -0.000569233 0.002643120 -0.006281456 -0.001533551 -0.006686028 0.000082683 -0.000059151 0.001292028 -0.003814181 0.003313783 0.002402856 -0.004812068 -0.002224822 0.003988154 0.000469064 0.112994698 0.021666991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.594165606307 -573.594176481199 -0.000010874892 -573.594176413606 0.000000067593 -573.594176482989 -0.000000069383 -573.594176527577 -0.000000044588 -573.594176531190 -0.000000003613 -573.594176531626 -0.000000000435 -573.594176531629 -0.000000000003 -573.594176531635 -0.000000000006 -573.594176532 9 5.708584577390e+02 -2.763585203989e+03 9.061853299667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784527 -18.773744 -14.116777 -14.081212 -10.009540 -9.957554 -9.956018 -9.914026 -9.906713 -9.906383 -9.900953 -9.888532 -1.046763 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1.005668 1.010119 1.060033 1.069734 1.075559 1.096404 1.111478 1.128534 1.147306 1.157947 1.165660 1.185618 1.211164 1.220994 1.260307 1.344121 1.355186 1.481695 1.626491 1.677676 22.382824 22.467719 22.544228 22.582557 22.606167 22.618283 22.649163 22.665425 31.297646 31.439396 41.477132 41.523978 29.117393 29.116962 22.049430 22.045530 15.957649 15.955855 15.957794 15.957445 15.954608 15.958288 15.958894 15.957694 2.432371 2.642712 2.192320 1.398516 1.695855 1.564239 1.534255 1.582517 1.643771 1.591295 1.227210 1.513173 1.728698 1.376750 1.287692 1.298088 1.449941 1.052490 1.458199 1.143531 1.509008 1.431375 1.475044 1.248771 1.251630 1.208597 1.964901 1.636298 1.235838 1.394712 1.297829 1.034185 2.131488 2.300978 2.507411 2.470583 2.125717 1.243912 1.142809 1.176488 1.719212 1.619064 1.328420 1.381946 1.288600 1.313634 1.182039 1.146512 1.155012 1.346540 1.390882 1.275980 1.243868 0.969230 1.377942 1.295065 1.157242 1.837679 1.287308 1.636385 1.618627 1.761962 1.452692 1.289178 1.602038 1.572961 1.426482 1.271578 1.304022 1.614788 1.515345 1.549634 2.047488 1.948560 1.919132 2.290386 1.714679 2.489791 1.964494 2.289667 2.079813 2.139857 1.851434 2.421682 2.291291 2.786144 2.521507 1.810842 2.034926 1.955495 2.060528 2.296569 2.282720 2.242187 2.527077 2.643204 2.360372 2.397714 2.686980 2.817535 2.805266 2.698179 2.636244 3.075370 3.077128 3.049881 3.075021 2.715592 2.682245 2.789986 2.783925 2.657618 2.573136 2.685780 2.635697 2.585079 2.675750 3.075745 2.592152 2.750401 2.669642 2.760583 2.999971 2.730621 3.761897 3.110555 4.789768 5.065642 57.416580 57.413527 57.395648 57.401088 57.393316 57.393195 57.383538 57.373510 80.090095 80.059944 105.848344 105.843973 5.708584577390D+02 PT3061.200S 2017-10-26T03:50:55.000+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 27 28 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.172069 -0.254228 -0.040832 0.045841 -0.367735 -0.350392 -0.382992 -0.357277 -0.527587 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0.57378 0.61790 0.68490 0.69855 0.70769 0.72420 0.77676 0.78389 0.81083 0.83436 0.84680 0.87610 0.88496 0.90658 0.95215 0.96719 0.98570 0.99756 1.00567 1.01012 1.06003 1.06973 1.07556 1.09640 1.11148 1.12853 1.14731 1.15795 1.16566 1.18562 1.21116 1.22099 1.26031 1.34412 1.35519 1.48170 1.62649 1.67768 22.38282 22.46772 22.54423 22.58256 22.60617 22.61828 22.64916 22.66543 31.29765 31.43940 41.47713 41.52398 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78453 -18.77374 -14.11678 -14.08121 -10.00954 -9.95755 -9.95602 -9.91403 -9.90671 -9.90638 -9.90095 -9.88853 -1.04676 -0.96971 -0.89012 -0.74384 -0.72334 -0.69879 -0.67388 -0.64000 -0.57440 -0.54810 -0.53013 -0.49670 -0.46876 -0.46178 -0.44070 -0.43361 -0.41072 -0.40255 -0.39497 -0.38771 -0.37769 -0.37333 -0.36202 -0.35510 -0.34798 -0.33410 -0.32853 -0.32329 -0.30931 -0.30278 -0.29706 -0.28992 -0.24663 -0.21346 -0.19689 -0.10086 -0.08029 0.05984 0.06672 0.07259 0.07854 0.09463 0.09613 0.10704 0.11536 0.12606 0.12733 0.13671 0.13908 0.15059 0.15470 0.16442 0.16628 0.17189 0.17449 0.17802 0.17985 0.19690 0.20289 0.21180 0.22266 0.22743 0.23307 0.24254 0.24632 0.26179 0.26672 0.26912 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2S 27 H 1S 2S 28 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 N 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 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0.22877 0.22693 1.17474 0.81393 0.80316 0.32470 0.65958 0.85560 0.90560 0.14882 0.02113 0.05066 1.17418 0.81432 0.72702 0.71420 0.92391 0.94209 0.87849 0.21133 0.22083 0.15164 0.51218 0.28491 0.51326 0.26971 0.51269 0.29715 0.51278 0.29441 0.51158 0.27055 0.50930 0.24397 0.51382 0.28715 0.51361 0.28409 0.50714 0.23663 0.49541 0.23408 0.51091 0.26853 0.51070 0.27794 0.51071 0.27832 0.50219 0.24765 0.50026 0.23268 0.50562 0.23973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.198939 -0.283508 -0.061037 0.058117 -0.349463 -0.339079 -0.382569 -0.355215 -0.491520 -0.691241 0.242088 -0.757999 0.202916 0.217037 0.190159 0.192813 0.217873 0.246730 0.199031 0.202301 0.256228 0.270510 0.220564 0.211364 0.210972 0.250156 0.267063 0.254647 0.00000 -1.26447635e+00 5.34734442e-02 -7.60824398e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2140 0.1359 -0.1934 3.2227 -78.5331 -91.6679 -68.7411 4.3467 2.2850 -0.0947 1.1143 -12.0206 10.9063 4.3467 2.2850 -0.0947 -22.4812 -76.6291 63.3924 -42.3210 4.1056 31.1579 4.3857 -14.1091 32.8770 -1.6809 -3186.2687 -955.6686 -432.1292 153.2501 155.0385 48.8827 -64.1357 139.3842 -77.8414 -730.6071 -572.4020 -206.6283 -31.4000 72.1091 30.5867 0 -573.5941765 6.29E-9 1.452E-5 0.8284269,-8.9370036,8.1085767,3.2316529,1.6988748,-0.0704414 C01 [X(C8H16N2O2)] -1.2644764 0.0534734 -0.0760824 @ 0.000001697 0.000006164 -0.000005011 -0.000014047 -0.000011111 -0.000000036 -0.000051739 0.000058475 -0.000015813 0.000055080 -0.000041954 0.000031206 -0.000013635 0.000006115 0.000012457 0.000003354 -0.000002558 -0.000001705 0.000011202 -0.000017045 -0.000010029 -0.000000849 0.000002585 0.000000620 0.000027577 0.000008326 -0.000010580 -0.000002721 0.000001360 0.000002400 -0.000010104 -0.000021135 0.000008270 0.000021770 0.000037239 -0.000001503 0.000003154 0.000001014 -0.000002245 0.000002221 -0.000004209 -0.000002865 -0.000002243 -0.000004774 0.000001538 0.000000417 0.000001194 0.000005085 -0.000002527 -0.000001292 0.000002399 -0.000004538 -0.000002325 0.000005619 0.000001549 0.000003996 0.000000436 -0.000000160 0.000000395 -0.000001756 -0.000003166 0.000000430 -0.000002443 -0.000006801 -0.000004579 -0.000001933 0.000000203 0.000001336 -0.000001110 -0.000000185 -0.000002843 0.000003282 0.000000723 0.000003862 0.000003953 -0.000002295 -0.000008248 -0.000003654 -0.000006456 -0.000011282 -0.000002560 -0.000007481 0.000000863 -0.000014024 156.09779999999995 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000188086 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18242.inp" -scrdir="/scratch/" chk=000188086-Freq.chk nprocshared=4 mem=3GB #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 000188086 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000049 0.083317 0.032029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.9472390139 152 352 152 47 47 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726518 0.000000 3.581992 2.253554 0.000000 4.652700 1.289620 1.387245 0.000000 4.010602 4.567394 2.535867 3.502316 0.000000 5.269316 5.949806 3.888640 4.777752 1.545851 0.000000 4.207523 3.583827 1.477107 2.425028 1.545598 2.553286 0.000000 5.756853 7.087916 5.110179 5.994737 2.576006 1.545969 3.942364 0.000000 2.431449 2.710860 1.475404 2.505078 3.288056 4.678508 2.583219 5.735006 0.000000 7.167700 8.448560 6.433935 7.287320 3.954176 2.572337 5.125492 1.543783 7.108659 0.000000 1.257644 3.511088 2.550207 3.465968 3.479631 4.929963 3.445504 5.610925 1.547204 7.088750 0.000000 2.446265 3.325477 3.054521 3.468615 3.897106 5.403823 4.031460 5.923621 2.608532 7.463293 1.516870 0.000000 4.308897 4.417403 2.796846 3.421592 1.108085 2.183819 2.177815 2.809684 3.664601 4.250345 3.620919 3.582667 0.000000 3.112851 4.837519 2.790185 3.971292 1.108093 2.176925 2.190701 2.807956 3.012760 4.241494 2.862699 3.502249 1.784334 0.000000 5.371643 6.351504 4.162275 5.194837 2.183129 1.110146 2.787017 2.178471 4.780401 2.794412 5.184545 5.927669 3.099309 2.525592 0.000000 6.148203 6.042173 4.168088 4.790509 2.184470 1.109881 2.773072 2.179655 5.218015 2.800473 5.645088 5.985636 2.542351 3.095251 1.777824 0.000000 4.377226 4.230638 2.111717 3.173316 2.182980 2.766339 1.108492 4.220696 2.800333 5.223043 3.839387 4.741175 3.094217 2.556056 2.538077 3.069955 0.000000 5.244043 3.677886 2.073260 2.395002 2.188968 2.823451 1.104244 4.254390 3.442084 5.281495 4.373661 4.728079 2.510367 3.105600 3.173688 2.588107 1.791258 0.000000 5.975294 6.996125 5.247956 5.950706 2.804963 2.178955 4.231647 1.108885 5.964005 2.181438 5.705903 5.727820 2.582432 3.140199 3.092826 2.530766 4.757578 4.427797 0.000000 5.164881 7.257501 5.236988 6.274176 2.798172 2.178815 4.236378 1.108710 5.578281 2.181871 5.242178 5.657428 3.124773 2.573342 2.533458 3.093404 4.430524 4.790110 1.775103 0.000000 2.534593 3.653455 2.119310 3.314834 3.447914 4.609643 2.730658 5.703658 1.102582 6.959911 2.168784 3.520447 4.107165 3.051626 4.454900 5.233673 2.502237 3.687700 6.129648 5.474320 0.000000 3.053274 2.248445 2.075668 2.549507 4.304894 5.706005 3.419274 6.805413 1.111827 8.179206 2.157737 2.919379 4.572169 4.107527 5.810667 6.150398 3.624461 4.087294 6.982927 6.678610 1.814557 0.000000 7.692444 9.269596 7.299481 8.153351 4.771628 3.535194 6.067888 2.201790 7.898897 1.105143 7.702651 7.987960 4.935724 4.931061 3.811564 3.814753 6.219332 6.265021 2.526156 2.529162 7.780816 8.982846 0.000000 7.263898 8.771442 6.639299 7.604426 4.277745 2.841502 5.285498 2.198479 7.208629 1.106304 7.293356 7.873832 4.814448 4.458219 2.609884 3.168298 5.147622 5.518578 3.108084 2.546438 6.891432 8.285796 1.786310 0.000000 7.863790 8.552071 6.644826 7.334747 4.279868 2.838247 5.277861 2.198783 7.510405 1.106317 7.634394 7.924329 4.477871 4.808531 3.154692 2.612909 5.429001 5.200633 2.549036 3.108628 7.423048 8.531782 1.786615 1.786337 0.000000 3.104258 3.391131 2.885222 3.217269 3.244719 4.703109 3.586487 5.162373 2.963453 6.697630 2.160910 1.107080 2.690150 3.065394 5.385542 5.192368 4.466493 4.148713 4.838270 5.035100 3.869075 3.467746 7.212755 7.216275 7.079038 0.000000 3.221712 2.640083 3.147650 3.158783 4.563971 6.103630 4.380235 6.772768 2.778346 8.300242 2.165443 1.105322 4.214352 4.342730 6.626257 6.552574 5.111686 4.924618 6.548205 6.612386 3.819666 2.675451 8.883809 8.717462 8.667538 1.770668 0.000000 2.597876 4.345474 4.121094 4.561733 4.641797 6.067878 4.999014 6.356102 3.535566 7.891132 2.161290 1.100470 4.280112 4.093450 6.604967 6.733730 5.671526 5.734875 6.103704 5.951140 4.322304 3.820946 8.287990 8.329175 8.439812 1.796885 1.816590 0.000000 C8H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:10,12,8,6,5,7,9,11,4,3,1,2/CRV:8.3,9.2,11.1,12.1/rA:28O1O1NN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s3s5;s6;s3;s8;s1s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2763135 0.4138179 0.3478194 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= 5460 NPrTT= 27328 LenC2= 5030 LenP2D= 16962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.24D-03 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.239930061623 -572.935873272810 0.304056788813 -573.435534872004 -0.499661599194 -573.402367576518 0.033167295486 -573.510890283671 -0.108522707153 -573.589953598425 -0.079063314754 -573.592492874645 -0.002539276220 -573.593838670234 -0.001345795589 -573.593969412959 -0.000130742725 -573.593975781069 -0.000006368110 -573.594123273283 -0.000147492214 -573.594122769957 0.000000503326 -573.594123350162 -0.000000580205 -573.594123390432 -0.000000040270 -573.594123412768 -0.000000022336 -573.594123418003 -0.000000005235 -573.594123418105 -0.000000000102 -573.594123418135 -0.000000000030 -573.594123418131 0.000000000003 -573.594123418 19 5.708586305441e+02 -2.763585387777e+03 9.061853948010e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.88D+02 8.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 2.78D+02 4.33D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 5.89D-01 8.43D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 2.44D-04 1.61D-03. 42 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.96D-08 1.67D-05. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 8.25D-13 8.80D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.15D-09 XBig12= 1.89D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.891 -6.720 112.173 7.841 -6.590 91.104 212.156 -35.595 219.290 36.177 -41.536 165.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1038.099S 2017-10-26T03:56:11.000+02:00 -18.78452 -18.77374 -14.11678 -14.08121 -10.00954 -9.95755 -9.95602 -9.91402 -9.90671 -9.90638 -9.90095 -9.88853 -1.04676 -0.96971 -0.89012 -0.74384 -0.72334 -0.69879 -0.67387 -0.64000 -0.57440 -0.54810 -0.53013 -0.49670 -0.46876 -0.46178 -0.44069 -0.43361 -0.41072 -0.40255 -0.39497 -0.38771 -0.37769 -0.37333 -0.36202 -0.35510 -0.34798 -0.33410 -0.32853 -0.32329 -0.30931 -0.30278 -0.29706 -0.28992 -0.24663 -0.21345 -0.19689 -0.10086 -0.08027 0.05984 0.06671 0.07258 0.07854 0.09463 0.09613 0.10704 0.11536 0.12606 0.12733 0.13671 0.13908 0.15059 0.15470 0.16442 0.16628 0.17190 0.17448 0.17801 0.17985 0.19690 0.20289 0.21180 0.22266 0.22743 0.23306 0.24253 0.24632 0.26179 0.26674 0.26912 0.28823 0.29846 0.30383 0.31636 0.33669 0.34347 0.35431 0.37373 0.38070 0.38955 0.40231 0.42167 0.42593 0.44122 0.45402 0.46990 0.48475 0.49907 0.50395 0.51252 0.53311 0.55046 0.57379 0.61791 0.68490 0.69855 0.70770 0.72421 0.77679 0.78390 0.81084 0.83436 0.84680 0.87610 0.88497 0.90658 0.95216 0.96719 0.98571 0.99755 1.00567 1.01012 1.06003 1.06973 1.07556 1.09641 1.11149 1.12853 1.14731 1.15794 1.16566 1.18561 1.21117 1.22100 1.26030 1.34412 1.35518 1.48170 1.62648 1.67766 22.38283 22.46772 22.54423 22.58256 22.60616 22.61828 22.64916 22.66542 31.29765 31.43939 41.47713 41.52398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.198964 -0.283507 -0.061026 0.058108 -0.349398 -0.339070 -0.382555 -0.355211 -0.491640 -0.691196 0.242219 -0.757938 0.202895 0.217014 0.190139 0.192804 0.217880 0.246714 0.199023 0.202299 0.256242 0.270522 0.220559 0.211345 0.210962 0.250134 0.267029 0.254617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.198964 -0.283507 -0.061026 0.058108 0.070511 0.043874 0.082039 0.046111 0.035124 -0.048331 0.242219 0.013843 0.00000 -1.24866842e+00 -1.15303858e-01 -1.87612617e-01 1.27891099e+02 -6.71970453e+00 1.12173431e+02 7.84122269e+00 -6.58969994e+00 9.11036643e+01 -22.2282 -11.1801 -5.3209 0.0007 0.0007 0.0008 15.7523 31.4581 50.2591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8249 31.2971 50.2326 56.0155 84.7266 97.2381 123.5752 126.5270 137.5995 212.0355 224.4331 257.1050 303.1178 332.8488 351.9970 376.6575 433.6938 473.3303 485.7368 555.0472 682.9202 731.3853 756.4980 762.7449 828.3978 835.6603 895.4883 896.5117 947.7791 980.7810 1005.5969 1015.4455 1045.0253 1055.1366 1077.0873 1115.9338 1144.8219 1187.8044 1218.9662 1225.5572 1249.1008 1276.9653 1288.5602 1293.4406 1311.1544 1318.6331 1326.2865 1336.9822 1352.8310 1362.3911 1376.7954 1388.8767 1408.5608 1445.0736 1448.0226 1455.2652 1465.2280 1470.7125 1476.8076 1479.7007 1488.0392 1638.0915 2957.1301 2957.8488 2970.8579 2974.3325 2977.0486 2985.5417 2986.0184 2998.5955 3023.8036 3042.8009 3068.2430 3070.5650 3074.3639 3075.5294 3082.9952 3128.8468 1.7214 4.3904 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