Gaussian 09 GINC-KIMIK2024 CBGUSER 000142104 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:8,7,4,13,11,12,9,10,6,2,5,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s9;s10;s11s12;s2;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-764.inp" -scrdir="/scratch/" chk=000142104.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 000142104 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 28 3 4 7 14 5 6 15 8 16 17 9 10 18 19 20 21 22 23 24 25 11 26 12 27 13 29 13 30 31 1.4209 0.9723 1.5623 1.5495 1.5362 1.0966 1.5264 1.5435 1.0988 1.5231 1.095 1.0978 1.3779 1.3778 1.0966 1.0935 1.0947 1.0946 1.0955 1.0935 1.0952 1.0935 1.3948 1.0833 1.3949 1.0856 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 3 4 4 7 2 2 2 5 5 6 2 2 2 8 8 16 3 3 9 1 1 1 3 3 18 2 2 2 20 20 21 4 4 4 23 23 24 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 28 4 7 14 7 14 14 5 6 15 6 15 15 8 16 17 16 17 17 9 10 10 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 29 29 13 30 30 12 31 31 107.1038 113.541 111.6377 109.7996 110.0066 106.696 104.6666 113.199 113.9278 106.5313 109.2601 107.7702 105.6596 115.4869 110.4818 108.4995 108.4274 108.0947 105.3465 118.7454 118.7526 122.502 111.4798 107.3498 108.9446 109.9186 111.9384 107.0061 111.6496 111.1889 110.9734 108.1348 108.0614 106.6304 111.6575 109.7543 111.6943 107.3726 108.6324 107.5506 118.754 123.5534 117.6703 118.7442 121.7298 119.526 119.9961 120.0369 119.9657 120.0019 120.0021 119.9959 120.0018 120.0036 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 28 28 28 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 4 4 4 14 14 14 2 2 6 6 15 15 2 2 2 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 10 10 3 3 9 9 5 5 26 26 5 5 27 27 9 9 29 29 10 10 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 18 19 5 6 15 5 6 15 5 6 15 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 -179.1725 -58.7414 56.8024 57.8338 -176.5194 -60.4326 -177.1155 -51.4688 64.6181 -61.5009 64.1459 -179.7673 60.5326 -62.9627 -177.9797 -65.3882 171.1165 56.0995 -178.3752 58.1295 -56.8874 -50.9137 69.9521 -171.5369 76.079 -163.0551 -44.5442 -169.6322 -48.7663 69.7446 38.1348 -141.8856 -89.9755 90.004 155.6792 -24.3412 -66.5763 174.5132 55.7415 61.1259 -57.7847 -176.5563 176.8289 57.9183 -60.8533 -64.0686 176.9874 57.798 60.5013 -58.4426 -177.6321 174.226 55.282 -63.9074 179.9945 1.7534 0.0158 -178.2253 -179.9889 -0.0973 -0.0101 179.8814 -0.0179 -179.6094 178.327 -1.2645 0.0066 179.9447 -179.8874 0.0507 0.0149 -179.8893 179.6067 -0.2975 -0.0092 179.895 -179.9473 -0.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6267 LenP2D= 21449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.26D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00290 0.00315 0.00406 0.00455 0.00535 0.00708 0.01639 0.02067 0.02158 0.02163 0.02173 0.02204 0.02213 0.02280 0.02321 0.03190 0.03556 0.03964 0.04705 0.04798 0.04801 0.05305 0.05439 0.05445 0.05495 0.05593 0.05620 0.05840 0.06038 0.08841 0.11527 0.12534 0.13438 0.14604 0.15405 0.15925 0.16000 0.16000 0.16000 0.16001 0.16014 0.16019 0.16043 0.16151 0.16526 0.16674 0.17573 0.18573 0.21946 0.22005 0.22081 0.22311 0.22529 0.23443 0.25620 0.26314 0.27477 0.28645 0.29425 0.30175 0.30938 0.33869 0.33926 0.34029 0.34165 0.34190 0.34230 0.34276 0.34340 0.34386 0.34483 0.34555 0.34690 0.35231 0.35268 0.35269 0.35363 0.35813 0.42453 0.42533 0.43337 0.46301 0.46526 0.48827 0.49311 0.52807 RFO step: Lambda=-1.10198755D-07. 1 2 0.00037680 0.00000012 0.00000012 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.79107 1.86881 2.96307 2.94176 2.92493 2.09411 2.89322 2.92166 2.09891 2.92179 2.09211 2.09600 2.68619 2.68081 2.09763 2.09757 2.09208 2.08575 2.09068 2.08971 2.08934 2.08886 2.66901 2.06808 2.67230 2.07492 2.67408 2.07204 2.67082 2.07165 2.07124 1.90779 1.95645 1.95510 1.86171 1.94782 1.86787 1.86825 1.96431 1.95687 1.87678 1.94515 1.88005 1.83273 2.01839 1.90328 1.87801 1.90314 1.89692 1.85745 2.11562 2.10266 2.06487 1.90195 1.92920 1.91460 1.90613 1.91432 1.89760 1.95669 1.93660 1.92342 1.88990 1.87622 1.87821 1.95055 1.92825 1.94972 1.87048 1.88390 1.87748 2.10621 2.07570 2.10110 2.11449 2.08290 2.08579 2.10252 2.08931 2.09136 2.09473 2.09262 2.09583 2.08354 2.10036 2.09928 -2.91692 -0.82207 1.27027 1.00112 -3.07257 -1.06662 -3.07675 -0.86725 1.13870 -1.03796 1.17155 -3.10569 1.13172 -1.01982 -3.02778 -1.07754 3.05410 1.04614 -3.11610 1.01554 -0.99242 -0.93595 1.17962 -3.02498 1.27405 -2.89357 -0.81498 -2.97081 -0.85524 1.22335 1.09760 -2.05305 -1.11817 2.01437 -3.11976 0.01277 -0.89330 -3.00234 1.20287 1.32651 -0.78253 -2.86050 -2.92597 1.24818 -0.82980 -1.11206 3.09008 1.00077 1.03955 -1.04149 -3.13080 3.05759 0.97656 -1.11276 3.13301 0.01114 0.00028 -3.12159 -3.13502 0.00750 -0.00222 3.14029 0.00228 -3.13771 3.12386 -0.01613 0.00162 -3.13888 -3.14090 0.00178 -0.00289 3.13836 3.13710 -0.00483 0.00096 -3.14029 3.14146 0.00020 0.00006 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00010 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00006 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00018 -0.00003 -0.00006 0.00005 0.00005 0.00000 -0.00006 0.00040 -0.00006 0.00006 0.00001 -0.00003 0.00002 0.00012 -0.00004 -0.00009 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 0.00012 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00007 0.00001 -0.00001 -0.00003 -0.00003 -0.00008 0.00019 0.00005 -0.00018 0.00006 0.00028 -0.00010 -0.00003 -0.00016 0.00028 -0.00029 -0.00001 -0.00002 0.00002 0.00010 -0.00004 -0.00005 -0.00014 0.00013 0.00002 0.00016 0.00015 -0.00002 -0.00026 -0.00021 0.00017 0.00000 -0.00004 0.00015 0.00000 -0.00004 -0.00007 0.00006 0.00003 -0.00011 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00004 -0.00005 0.00009 0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00002 0.00000 -0.00057 -0.00070 -0.00041 -0.00041 -0.00048 -0.00090 -0.00044 -0.00050 -0.00092 -0.00029 -0.00036 -0.00078 0.00060 0.00049 0.00056 0.00069 0.00058 0.00065 0.00070 0.00059 0.00066 0.00072 0.00069 0.00067 0.00065 0.00063 0.00061 0.00050 0.00048 0.00045 0.00024 0.00046 0.00027 0.00050 0.00055 0.00077 -0.00031 -0.00043 -0.00036 -0.00014 -0.00026 -0.00019 -0.00005 -0.00018 -0.00010 -0.00033 -0.00041 -0.00036 -0.00028 -0.00037 -0.00032 -0.00031 -0.00040 -0.00035 -0.00003 -0.00030 -0.00025 -0.00052 0.00004 0.00005 0.00026 0.00027 0.00006 -0.00007 0.00033 0.00020 -0.00007 -0.00011 -0.00008 -0.00012 0.00014 0.00043 0.00027 0.00056 -0.00013 -0.00042 -0.00009 -0.00038 -0.00001 0.00000 -0.00012 0.00001 0.00003 0.00001 -0.00002 0.00013 0.00003 0.00002 0.00002 0.00003 0.00000 0.00003 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00014 -0.00006 -0.00003 -0.00002 0.00008 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00009 0.00007 -0.00017 -0.00009 -0.00007 0.00006 0.00002 0.00007 0.00002 -0.00007 0.00005 0.00003 -0.00009 0.00008 -0.00018 0.00004 -0.00003 0.00018 0.00004 -0.00005 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00007 0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00005 -0.00005 0.00023 0.00026 0.00043 0.00042 0.00055 0.00033 0.00045 0.00058 0.00036 0.00048 0.00060 0.00038 -0.00055 -0.00046 -0.00047 -0.00052 -0.00043 -0.00045 -0.00061 -0.00052 -0.00054 0.00001 -0.00003 -0.00001 -0.00003 -0.00008 -0.00006 0.00003 -0.00002 0.00001 -0.00053 -0.00032 -0.00060 -0.00038 -0.00049 -0.00027 0.00001 -0.00005 -0.00028 0.00010 0.00004 -0.00019 0.00014 0.00008 -0.00015 -0.00011 -0.00016 -0.00015 -0.00026 -0.00030 -0.00029 -0.00018 -0.00023 -0.00021 0.00006 0.00006 -0.00015 -0.00015 0.00003 -0.00010 0.00023 0.00011 0.00005 -0.00003 0.00005 -0.00004 -0.00021 0.00002 -0.00009 0.00015 -0.00003 -0.00005 0.00006 0.00003 0.00010 0.00013 -0.00013 -0.00011 0.00017 -0.00003 -0.00018 0.00005 0.00008 0.00002 -0.00008 0.00053 -0.00003 0.00008 0.00003 -0.00001 0.00002 0.00015 -0.00002 -0.00011 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00021 -0.00003 0.00000 -0.00004 -0.00003 0.00002 0.00009 0.00003 0.00000 -0.00017 -0.00009 -0.00011 0.00016 0.00013 -0.00018 0.00010 0.00030 -0.00012 -0.00004 -0.00007 0.00035 -0.00046 -0.00010 -0.00009 0.00007 0.00012 0.00003 -0.00003 -0.00022 0.00017 0.00005 0.00007 0.00023 -0.00020 -0.00022 -0.00024 0.00035 0.00004 -0.00008 0.00018 -0.00004 -0.00006 -0.00005 0.00005 0.00005 -0.00018 0.00005 0.00001 0.00002 -0.00006 0.00009 -0.00003 -0.00005 -0.00009 0.00014 0.00002 -0.00003 0.00001 0.00005 0.00006 -0.00011 -0.00001 0.00006 -0.00005 -0.00035 -0.00043 0.00002 0.00001 0.00007 -0.00057 0.00002 0.00008 -0.00057 0.00018 0.00024 -0.00040 0.00005 0.00004 0.00008 0.00017 0.00015 0.00020 0.00009 0.00007 0.00012 0.00074 0.00066 0.00066 0.00062 0.00055 0.00055 0.00053 0.00046 0.00046 -0.00029 0.00014 -0.00032 0.00011 0.00006 0.00050 -0.00029 -0.00048 -0.00063 -0.00003 -0.00022 -0.00037 0.00009 -0.00010 -0.00025 -0.00044 -0.00057 -0.00051 -0.00054 -0.00067 -0.00061 -0.00049 -0.00062 -0.00056 0.00002 -0.00024 -0.00041 -0.00067 0.00007 -0.00004 0.00049 0.00038 0.00011 -0.00011 0.00037 0.00016 -0.00028 -0.00009 -0.00016 0.00003 0.00011 0.00038 0.00033 0.00059 -0.00003 -0.00029 -0.00022 -0.00049 2.79124 1.86878 2.96289 2.94181 2.92500 2.09413 2.89314 2.92219 2.09889 2.92187 2.09215 2.09599 2.68621 2.68096 2.09762 2.09745 2.09211 2.08576 2.09068 2.08970 2.08933 2.08884 2.66922 2.06805 2.67231 2.07488 2.67404 2.07206 2.67092 2.07167 2.07125 1.90762 1.95636 1.95500 1.86188 1.94795 1.86769 1.86835 1.96462 1.95675 1.87674 1.94509 1.88040 1.83227 2.01829 1.90318 1.87808 1.90326 1.89695 1.85742 2.11540 2.10284 2.06492 1.90202 1.92942 1.91440 1.90591 1.91409 1.89796 1.95673 1.93652 1.92360 1.88986 1.87615 1.87817 1.95060 1.92830 1.94955 1.87053 1.88392 1.87750 2.10615 2.07580 2.10107 2.11444 2.08281 2.08593 2.10254 2.08927 2.09137 2.09479 2.09268 2.09572 2.08353 2.10043 2.09923 -2.91726 -0.82251 1.27028 1.00113 -3.07250 -1.06720 -3.07673 -0.86717 1.13813 -1.03777 1.17179 -3.10609 1.13177 -1.01979 -3.02770 -1.07737 3.05425 1.04634 -3.11601 1.01561 -0.99230 -0.93522 1.18028 -3.02432 1.27467 -2.89302 -0.81443 -2.97027 -0.85478 1.22381 1.09731 -2.05290 -1.11849 2.01449 -3.11970 0.01327 -0.89360 -3.00282 1.20224 1.32648 -0.78274 -2.86087 -2.92588 1.24808 -0.83005 -1.11251 3.08951 1.00026 1.03901 -1.04216 -3.13141 3.05710 0.97593 -1.11332 3.13303 0.01090 -0.00013 -3.12226 -3.13495 0.00745 -0.00173 3.14067 0.00239 -3.13782 3.12424 -0.01597 0.00133 -3.13897 -3.14107 0.00181 -0.00278 3.13874 3.13742 -0.00424 0.00093 -3.14058 3.14124 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.001569 0.000377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.684085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 28 3 4 7 14 5 6 15 8 16 17 9 10 18 19 20 21 22 23 24 25 11 26 12 27 13 29 13 30 31 1.477 0.9889 1.568 1.5567 1.5478 1.1082 1.531 1.5461 1.1107 1.5461 1.1071 1.1092 1.4215 1.4186 1.11 1.11 1.1071 1.1037 1.1063 1.1058 1.1056 1.1054 1.4124 1.0944 1.4141 1.098 1.4151 1.0965 1.4133 1.0963 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 3 4 4 7 2 2 2 5 5 6 2 2 2 8 8 16 3 3 9 1 1 1 3 3 18 2 2 2 20 20 21 4 4 4 23 23 24 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 28 4 7 14 7 14 14 5 6 15 6 15 15 8 16 17 16 17 17 9 10 10 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 12 27 27 13 29 29 13 30 30 12 31 31 109.3084 112.0966 112.0192 106.6682 111.6021 107.0213 107.0429 112.5469 112.1205 107.5316 111.4491 107.7187 105.0077 115.6453 109.0496 107.6019 109.0416 108.6856 106.4242 121.2159 120.4737 118.3085 108.9739 110.5347 109.6984 109.2132 109.6825 108.7248 112.1101 110.9592 110.2038 108.2831 107.4992 107.6138 111.758 110.4808 111.7108 107.1708 107.9396 107.5718 120.677 118.929 120.3843 121.1514 119.3414 119.5071 120.4655 119.7084 119.8261 120.0193 119.8983 120.0824 119.378 120.3418 120.2802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 28 28 28 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 4 4 4 14 14 14 2 2 6 6 15 15 2 2 2 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 10 10 3 3 9 9 5 5 26 26 5 5 27 27 9 9 29 29 10 10 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 18 19 5 6 15 5 6 15 5 6 15 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 -167.1271 -47.1013 72.7809 57.3597 -176.0453 -61.113 -176.2848 -49.6898 65.2425 -59.4704 67.1246 -177.9431 64.8426 -58.4316 -173.479 -61.7387 174.987 59.9396 -178.5396 58.1862 -56.8612 -53.626 67.5871 -173.3186 72.9976 -165.7893 -46.6951 -170.2147 -49.0016 70.0927 62.8878 -117.6309 -64.0662 115.415 -178.7493 0.7319 -51.1825 -172.0215 68.9194 76.0034 -44.8355 -163.8947 -167.6457 71.5153 -47.5438 -63.7165 177.0488 57.3399 59.562 -59.6727 -179.3816 175.1872 55.9525 -63.7564 179.5083 0.6381 0.0161 -178.8541 -179.6235 0.4295 -0.1274 179.9256 0.1304 -179.7777 178.9842 -0.924 0.0926 -179.8446 -179.9606 0.1022 -0.1657 179.8149 179.7424 -0.277 0.0552 -179.9254 179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,7,4,13,11,12,9,10,6,2,5,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s9;s10;s11s12;s2;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.092366 0.000000 2.451082 1.562275 0.000000 4.527951 1.549499 2.602954 0.000000 2.928438 2.578612 1.526373 3.099377 0.000000 1.420950 2.603697 1.543526 3.986199 2.503311 0.000000 3.615484 1.536201 2.563304 2.527771 3.932159 3.017991 0.000000 5.463636 2.598413 3.163340 1.523076 3.734798 4.573907 3.126708 0.000000 3.130610 2.942335 2.500248 3.341111 1.377875 3.295641 4.412925 4.367620 0.000000 3.924059 3.757103 2.500262 4.040898 1.377782 3.295934 4.999068 4.250519 2.415982 0.000000 4.250847 4.292575 3.782012 4.435456 2.385996 4.509276 5.789807 5.348129 1.394788 2.789823 0.000000 4.864828 4.887211 3.781998 4.983928 2.385859 4.509441 6.248119 5.252995 2.789609 1.394862 2.415986 0.000000 5.000175 5.102946 4.281306 5.148989 2.754933 5.006982 6.580619 5.732560 2.415809 2.416039 1.394802 1.394912 0.000000 2.836950 1.096635 2.191797 2.140074 2.842150 2.887553 2.101335 3.497261 2.703660 4.184285 4.027906 5.140283 5.077435 0.000000 3.351617 2.150607 1.098849 2.805343 2.135667 2.122633 2.796348 2.788959 3.351252 2.573686 4.496587 3.951233 4.733917 3.065047 0.000000 4.710357 2.187972 2.881692 1.094958 2.798556 4.329585 3.479140 2.138463 2.755750 3.671675 3.617472 4.355850 4.333161 2.463703 3.215987 0.000000 5.146325 2.164640 3.532022 1.097828 4.083733 4.763756 2.713688 2.136268 4.096844 5.102924 5.152368 5.983580 6.004762 2.426792 3.797437 1.743684 0.000000 2.037358 3.541088 2.176733 4.771736 2.722966 1.096556 4.001931 5.162798 3.686710 3.062626 4.686234 4.212837 4.902867 3.893304 2.433958 5.011169 5.654838 0.000000 2.055206 2.850133 2.199896 4.285331 3.471746 1.093542 2.664456 4.745756 4.270861 4.236516 5.545714 5.519281 6.071694 3.229513 2.481845 4.858581 4.934233 1.760596 0.000000 4.140418 2.190703 2.758966 2.923059 4.218020 3.202670 1.094717 2.968358 4.976222 5.047842 6.323652 6.380200 6.925380 3.033616 2.554442 3.929442 3.259385 3.995324 2.688044 0.000000 3.137184 2.184857 2.902395 3.473574 4.284429 2.783452 1.094595 4.187202 4.690728 5.399408 6.082915 6.644750 6.933727 2.371002 3.307134 4.309229 3.635339 3.803096 2.221316 1.772703 0.000000 4.513230 2.182851 3.516514 2.662198 4.749661 4.075492 1.095519 3.292124 5.046324 5.858757 6.379894 7.040120 7.263081 2.507360 3.743614 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4.217288 4.382249 4.336593 0.000000 0.988931 3.858183 3.315100 5.356157 3.890791 2.031095 4.082908 6.307521 3.771996 5.122927 4.927714 6.030313 5.953021 3.533361 4.122643 5.576581 5.886220 2.332705 2.475851 4.627400 3.351789 4.934729 6.211832 7.325253 6.442902 3.138221 5.599725 0.000000 4.811319 5.223019 4.746950 5.513497 3.452247 5.193046 6.651408 6.636750 2.175330 3.911476 1.096478 3.436149 2.179008 4.673508 5.583495 4.692582 6.060333 5.127060 6.291087 7.321216 6.765014 7.208346 6.457584 7.084630 7.510515 2.509375 5.009467 5.267426 0.000000 6.422721 5.738643 4.739222 5.480819 3.456109 5.683155 7.103423 5.558423 3.920791 2.178769 3.437959 1.096269 2.180044 6.047724 4.678276 4.706870 6.443612 5.308787 6.518956 7.156245 7.621119 7.828333 4.781568 5.801708 6.506585 5.015044 2.501376 7.016504 4.345777 0.000000 6.392490 6.261475 5.482104 6.169773 3.951131 6.214676 7.769343 6.813715 3.447938 3.443905 2.184196 2.181986 1.096055 6.113452 5.909716 5.209315 6.922797 5.898916 7.261778 8.158617 8.110864 8.405816 6.337935 7.070401 7.817459 4.353785 4.346746 6.896699 2.514105 2.515502 0.000000 1.0719969 0.5822687 0.4492340 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6255 LenP2D= 21346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.216456447503 -542.305855758849 -0.089399311345 -542.520303344732 -0.214447585883 -542.527676337671 -0.007372992939 -542.532629514460 -0.004953176789 -542.533192636396 -0.000563121936 -542.533212004343 -0.000019367947 -542.533214494074 -0.000002489731 -542.533343820978 -0.000129326904 -542.533344031224 -0.000000210246 -542.533344015640 0.000000015584 -542.533344143305 -0.000000127665 -542.533344145930 -0.000000002625 -542.533344146062 -0.000000000132 -542.533344146059 0.000000000003 -542.533344146070 -0.000000000011 -542.533344146 16 5.404387840804e+02 -2.898617974136e+03 9.974931198899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42372534e-01 4.01027987e-01 4.67051125e-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 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006446648 -0.000035255 -0.032815175 -0.004938604 0.000702368 0.000572597 -0.002898602 0.002644256 -0.006694035 0.003015752 0.002963990 -0.001391023 -0.050800244 0.007651383 0.006954226 -0.002738990 -0.009703804 0.017317408 -0.000171741 0.002588389 0.001327107 -0.000417439 -0.003050272 0.002030843 0.016620104 0.000525765 -0.022701867 0.016149765 -0.004972125 0.012800638 0.004425631 0.000677138 -0.011076925 0.009918874 -0.002475091 0.010820685 0.013616836 -0.003441288 -0.002426926 0.005808742 0.003902365 -0.005257697 -0.002209100 -0.001003749 0.006975748 0.008086967 0.000235767 -0.002130421 -0.005250763 0.000618666 -0.005881114 0.005747012 -0.004755480 0.012599498 -0.012558924 -0.003771382 0.005735696 -0.003430696 -0.001291695 0.007146822 -0.001091929 0.006659936 0.000125449 -0.003805227 -0.004266935 -0.003696598 0.004539025 0.000924341 0.006266292 0.000069771 -0.007039284 0.000024372 -0.006689013 0.001249930 0.003842177 -0.007823154 0.001954189 -0.000999187 -0.004749774 -0.000030156 0.006094903 0.000877318 0.016013559 -0.002787695 0.002678541 0.000055656 -0.006492617 0.004900912 -0.001799889 0.004923789 0.006672299 -0.001731292 -0.001206971 0.050800244 0.009096161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.548622163348 -542.548634557133 -0.000012393785 -542.548634576918 -0.000000019785 -542.548634630391 -0.000000053474 -542.548634637614 -0.000000007223 -542.548634638659 -0.000000001044 -542.548634638697 -0.000000000039 -542.548634638714 -0.000000000017 -542.548634639 8 5.395994479059e+02 -2.878251125932e+03 9.878434631522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758920 -9.941934 -9.903292 -9.901522 -9.898314 -9.897213 -9.896513 -9.895926 -9.890628 -9.889434 -9.878267 -9.873153 -9.871011 -0.923503 -0.770133 -0.731635 -0.683571 -0.663583 -0.650959 -0.628261 -0.577478 -0.550058 -0.535230 -0.516094 -0.479451 -0.458468 -0.440229 -0.414481 -0.400602 -0.394816 -0.388590 -0.384254 -0.362585 -0.354432 -0.345828 -0.329762 -0.326307 -0.319869 -0.314358 -0.308612 -0.296253 -0.284024 -0.278942 -0.267249 -0.260996 -0.257373 -0.219658 -0.213912 -0.208173 -0.029185 -0.027628 0.036330 0.087446 0.090411 0.098498 0.101971 0.114741 0.122437 0.128491 0.136887 0.138090 0.141902 0.150126 0.156257 0.160078 0.163178 0.175034 0.178716 0.181703 0.190042 0.197474 0.201842 0.210189 0.221616 0.225813 0.228655 0.240170 0.251185 0.260613 0.271386 0.280632 0.290716 0.297467 0.302647 0.312741 0.319105 0.339304 0.342140 0.346481 0.352510 0.358890 0.369328 0.378275 0.396138 0.400296 0.404962 0.418822 0.426716 0.436079 0.444207 0.452658 0.459900 0.465382 0.469268 0.484952 0.496683 0.511895 0.516658 0.530065 0.560879 0.572425 0.604325 0.620350 0.634977 0.648716 0.663971 0.669508 0.688692 0.719078 0.758432 0.806404 0.814365 0.873781 0.894904 0.902776 0.917144 0.930185 0.944024 0.949922 1.003978 1.022755 1.040331 1.050786 1.064439 1.076080 1.090386 1.113765 1.127750 1.139125 1.143519 1.156928 1.176575 1.186355 1.206867 1.243251 1.285643 1.304734 1.356032 1.364978 1.394870 1.461168 1.522567 1.680697 22.336896 22.500806 22.564311 22.568875 22.587396 22.622226 22.659984 22.680158 22.688096 22.696873 22.719647 22.793085 41.479520 29.119245 15.959563 15.955228 15.956834 15.955857 15.956131 15.955835 15.954900 15.959465 15.954305 15.958332 15.957680 15.956736 2.545369 1.465658 1.398276 1.467051 1.600023 1.519450 1.482241 1.416625 1.450238 1.429881 1.416333 1.373576 1.214818 1.289091 1.124715 1.144678 1.196475 1.215675 1.093414 1.189001 1.188047 1.141125 1.179619 1.192592 1.160448 1.200417 1.145914 1.429992 1.365019 1.597223 1.265284 1.322482 1.462381 1.664280 1.587416 1.264784 1.366850 1.431829 1.435679 1.094394 1.235030 1.141549 1.543220 1.181535 1.201207 1.276822 1.247382 1.083699 1.162524 1.048537 1.274304 1.222976 1.239465 1.182461 1.385112 1.122539 1.239748 1.350003 0.990586 1.252680 1.305556 1.199403 1.042856 1.387074 1.265368 1.322964 1.238379 1.313395 1.369314 1.430040 1.429028 1.509648 1.619393 1.702355 1.763887 1.540419 1.511158 1.500603 1.595158 1.815592 1.925271 1.838201 1.724992 1.781595 2.150204 2.456060 1.740488 2.158081 2.156566 2.392480 1.752604 1.941732 1.658408 1.972042 2.192322 1.864462 1.959824 1.880387 1.829632 2.496073 2.863860 1.900377 2.365981 2.035010 2.316813 2.761321 2.298643 2.581108 2.413102 3.182415 2.928911 2.993130 2.943241 2.980602 2.976489 2.963902 2.989906 2.884272 2.955640 2.950647 2.850611 2.757317 2.769703 2.672825 2.671624 2.669791 2.656032 2.707737 2.648258 2.855339 2.605243 2.871045 2.747190 2.848455 2.782146 2.768178 2.764968 3.025676 3.021164 4.535042 57.408537 57.412727 57.410092 57.406518 57.399425 57.398864 57.398103 57.392484 57.387941 57.388094 57.388853 57.382796 105.852454 5.395994479059D+02 PT2069.699S 2017-07-18T00:19:23.000+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 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.438700 -0.034251 -0.237258 -0.398081 0.534450 -0.420978 -0.801028 -0.728100 -0.361577 -0.477081 -0.274282 -0.240021 -0.251957 0.228538 0.207824 0.235830 0.192803 0.205852 0.208838 0.212934 0.231740 0.219022 0.222586 0.216571 0.225208 0.248026 0.240283 0.350359 0.227448 0.226341 0.228658 0.00000 -9.89721 -9.89651 -9.89593 -9.89063 -9.88943 -9.87827 -9.87315 -9.87101 -0.92350 -0.77013 -0.73164 -0.68357 -0.66358 -0.65096 -0.62826 -0.57748 -0.55006 -0.53523 -0.51609 -0.47945 -0.45847 -0.44023 -0.41448 -0.40060 -0.39482 -0.38859 -0.38425 -0.36258 -0.35443 -0.34583 -0.32976 -0.32631 -0.31987 -0.31436 -0.30861 -0.29625 -0.28402 -0.27894 -0.26725 -0.26100 -0.25737 -0.21966 -0.21391 -0.20817 -0.02919 -0.02763 0.03633 0.08745 0.09041 0.09850 0.10197 0.11474 0.12244 0.12849 0.13689 0.13809 0.14190 0.15013 0.15626 0.16008 0.16318 0.17503 0.17872 0.18170 0.19004 0.19747 0.20184 0.21019 0.22162 0.22581 0.22866 0.24017 0.25119 0.26061 0.27139 0.28063 0.29072 0.29747 0.30265 0.31274 0.31910 0.33930 0.34214 0.34648 0.35251 0.35889 0.36933 0.37828 0.39614 0.40030 0.40496 0.41882 0.42672 0.43608 0.44421 0.45266 0.45990 0.46538 0.46927 0.48495 0.49668 0.51189 0.51666 0.53007 0.56088 0.57243 0.60432 0.62035 0.63498 0.64872 0.66397 0.66951 0.68869 0.71908 0.75843 0.80640 0.81436 0.87378 0.89490 0.90278 0.91714 0.93018 0.94402 0.94992 1.00398 1.02275 1.04033 1.05079 1.06444 1.07608 1.09039 1.11376 1.12775 1.13913 1.14352 1.15693 1.17657 1.18635 1.20687 1.24325 1.28564 1.30473 1.35603 1.36498 1.39487 1.46117 1.52257 1.68070 22.33690 22.50081 22.56431 22.56888 22.58740 22.62223 22.65998 22.68016 22.68810 22.69687 22.71965 22.79309 41.47952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75892 -9.94193 -9.90329 -9.90152 -9.89831 -9.89721 -9.89651 -9.89593 -9.89063 -9.88943 -9.87827 -9.87315 -9.87101 -0.92350 -0.77013 -0.73164 -0.68357 -0.66358 -0.65096 -0.62826 -0.57748 -0.55006 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0.64386 0.49826 0.13109 0.40680 -2.02652 -0.26288 -0.10408 0.06169 -0.08303 -0.00459 -0.07108 0.00927 0.01777 -0.00943 0.01967 -0.00353 -0.07038 -0.04190 -0.00312 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85952 0.94195 0.92312 1.35572 1.01760 1.06294 0.53675 0.26218 0.37469 1.17436 0.81413 0.72417 0.57341 0.84517 0.86099 0.89394 0.00952 0.00984 0.11289 1.17431 0.81396 0.72114 0.63793 0.86535 0.85926 0.90414 0.06739 0.02248 0.17618 1.17431 0.81421 0.72253 0.64020 0.92331 0.85520 0.87109 0.18895 0.08230 0.11654 1.17443 0.81391 0.75535 0.41409 0.88902 0.79725 0.88660 -0.12022 0.10275 -0.19558 1.17444 0.81414 0.74131 0.65792 0.95746 0.87505 0.73684 0.23837 0.13456 0.07568 1.17424 0.81430 0.72233 0.71972 0.87300 0.92328 0.91053 0.15865 0.25188 0.23952 1.17425 0.81438 0.72384 0.68747 0.91420 0.90536 0.88302 0.23476 0.21570 0.16492 1.17438 0.81400 0.75260 0.55538 0.91189 0.80443 0.89746 0.07400 0.23224 0.17854 1.17440 0.81403 0.75157 0.55340 0.90704 0.80464 0.89882 0.11296 0.21933 0.22269 1.17442 0.81412 0.75404 0.53234 0.90730 0.79606 0.90031 0.02793 0.18620 0.14937 1.17442 0.81414 0.75467 0.52104 0.90601 0.80275 0.89485 0.05429 0.22631 0.07878 1.17442 0.81417 0.75414 0.53622 0.91987 0.80011 0.88321 0.14949 0.18584 0.03142 0.51659 0.24489 0.51580 0.27767 0.51396 0.25978 0.51480 0.29224 0.51493 0.27448 0.51727 0.27535 0.51202 0.28116 0.51197 0.24177 0.51091 0.27557 0.51345 0.27275 0.51109 0.27420 0.51257 0.26424 0.51279 0.21099 0.51706 0.25893 0.49030 0.16007 0.51659 0.26294 0.51664 0.26188 0.51630 0.25926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.466822 -0.018434 -0.242149 -0.388637 0.482415 -0.405780 -0.787458 -0.717902 -0.394914 -0.458875 -0.242079 -0.227253 -0.248884 0.238515 0.206524 0.226261 0.192961 0.210592 0.207373 0.206819 0.246262 0.213516 0.213798 0.214718 0.223194 0.276216 0.224008 0.349626 0.220465 0.221486 0.224440 0.00000 -1.06304239e-01 5.21700076e-01 4.39447142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2702 1.3260 1.1170 1.7547 -78.4900 -73.4512 -77.8875 -2.5555 -2.1750 -0.1882 -1.8804 3.1583 -1.2779 -2.5555 -2.1750 -0.1882 55.1868 54.9681 -0.4620 1.1029 -6.9377 -4.3921 16.5202 2.6908 1.4552 -10.1163 -2157.7048 -841.5039 -428.9710 -21.1591 11.1638 -21.3585 60.0376 23.6765 59.9806 -548.5925 -426.9037 -246.3808 17.0147 18.6885 5.3686 0 -542.5486346 6.077E-9 3.6E-5 -1.3980568,2.348138,-0.9500811,-1.8999352,-1.6170575,-0.139958 C01 [X(C12H18O1)] -0.1063042 0.5217001 0.4394471 @ -0.000020244 0.000033136 -0.000071448 0.000009101 0.000044038 0.000033750 0.000035206 -0.000174311 -0.000049225 0.000000254 -0.000008005 -0.000019280 0.000002617 0.000047258 0.000025927 -0.000023135 0.000138433 0.000085627 -0.000004300 -0.000007646 0.000004130 0.000003460 -0.000011710 0.000040801 -0.000118148 0.000050258 -0.000010377 0.000019593 -0.000051516 0.000049856 0.000085914 -0.000018739 0.000002409 -0.000012703 0.000015726 0.000021755 0.000014151 -0.000008927 -0.000056990 0.000001026 -0.000022704 -0.000013306 -0.000026388 0.000041853 -0.000002443 0.000009060 0.000004454 -0.000004702 0.000008509 -0.000010845 0.000006012 0.000011438 -0.000026138 0.000002561 0.000006979 -0.000023430 -0.000044459 -0.000008339 0.000002000 0.000007373 -0.000000608 -0.000002813 -0.000004336 -0.000011241 0.000001640 0.000012698 0.000000133 0.000000154 0.000006763 -0.000001453 0.000001922 0.000012242 0.000009010 0.000008526 0.000000103 0.000002506 -0.000021337 -0.000011375 -0.000001810 0.000014627 -0.000014479 -0.000010289 -0.000021041 -0.000001830 -0.000002788 -0.000008681 -0.000014520 0.000015187 0.000000340 -0.000003523 0.000007300 0.000013476 0.000010287 160.12779999999998 AuxInfo=1/0/N:8,7,4,13,11,12,9,10,6,2,5,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s9;s10;s11s12;s2;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000142104 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:8,7,4,13,11,12,9,10,6,2,5,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s9;s10;s11s12;s2;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1477.inp" -scrdir="/scratch/" chk=000142104-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 000142104 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000326 0.000087 0.095394 0.031012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.299145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.2595693939 166 384 166 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,7,4,13,11,12,9,10,6,2,5,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s9;s10;s11s12;s2;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892155 0.000000 2.461038 1.567989 0.000000 4.374414 1.556711 2.591973 0.000000 3.115583 2.577525 1.531028 3.064445 0.000000 1.476972 2.583535 1.546076 3.967133 2.542748 0.000000 3.287656 1.547803 2.583425 2.567721 3.948400 2.984415 0.000000 5.375788 2.626275 3.203125 1.546145 3.781820 4.592737 3.151234 0.000000 3.084110 3.193941 2.573020 3.730876 1.421471 3.169363 4.608374 4.802191 0.000000 4.431508 3.656023 2.561155 3.704492 1.418624 3.606204 4.972154 3.961141 2.438367 0.000000 4.372042 4.506857 3.871478 4.758495 2.462520 4.472066 5.975979 5.745706 1.412381 2.815011 0.000000 5.412929 4.849195 3.868402 4.740496 2.467339 4.796725 6.264289 5.065434 2.824544 1.414122 2.441754 0.000000 5.393686 5.200836 4.386050 5.195143 2.855077 5.154601 6.694629 5.864394 2.454359 2.448891 1.415060 1.413339 0.000000 2.570710 1.108157 2.164111 2.159009 2.777868 2.843839 2.151540 3.538690 2.861216 4.055441 4.154846 5.056300 5.101439 0.000000 3.373926 2.177490 1.110697 2.813735 2.147737 2.124463 2.841201 2.838567 3.458176 2.593777 4.610114 4.006622 4.835778 3.070208 0.000000 4.599409 2.184956 2.811304 1.107099 2.681649 4.267590 3.515124 2.175582 3.158097 3.170543 3.946814 3.959501 4.299094 2.465226 3.154941 0.000000 4.913636 2.167453 3.527116 1.109157 4.030709 4.745857 2.779519 2.172470 4.458485 4.752009 5.448052 5.693091 6.001581 2.434875 3.831970 1.774907 0.000000 2.136296 3.533182 2.179915 4.765724 2.667931 1.110021 4.050555 5.264759 3.292421 3.444339 4.380525 4.501245 4.897317 3.788615 2.524300 4.904911 5.646723 0.000000 2.125725 2.900364 2.185960 4.294493 3.483383 1.109984 2.713583 4.699850 4.236274 4.421994 5.560307 5.707603 6.191787 3.346338 2.367011 4.829045 4.994240 1.804238 0.000000 3.910585 2.216133 2.812676 2.952656 4.270050 3.214738 1.107083 2.970171 5.191826 5.060701 6.534307 6.433692 7.073139 3.091457 2.627395 3.950668 3.321786 4.148006 2.689142 0.000000 2.725659 2.199112 2.904509 3.518303 4.286267 2.717406 1.103731 4.216118 4.774221 5.449170 6.181576 6.720529 7.036181 2.427583 3.326743 4.343948 3.710720 3.801934 2.310102 1.791793 0.000000 4.143962 2.191457 3.539505 2.715973 4.760800 4.045319 1.106343 3.325048 5.294359 5.767832 6.607703 6.995891 7.363653 2.556361 3.802419 3.729838 2.474384 5.126902 3.790962 1.784996 1.783600 0.000000 5.334674 2.943407 2.937771 2.209298 3.376702 4.326424 3.604744 1.105828 4.598163 3.251699 5.467120 4.396986 5.390888 3.922675 2.299043 2.535880 3.106766 4.793948 4.480728 3.263559 4.562026 4.055311 0.000000 6.373002 3.569380 4.202752 2.193000 4.541741 5.648365 4.126330 1.105633 5.461333 4.535074 6.228465 5.435255 6.222787 4.343571 3.861270 2.517274 2.488908 6.286396 5.801214 3.982791 5.213295 4.103073 1.779656 0.000000 5.562686 2.894669 3.589356 2.208362 4.505164 4.747809 2.832547 1.105374 5.560125 4.798911 6.631251 6.008922 6.831230 3.877782 3.119130 3.108728 2.557784 5.502881 4.595791 2.387992 3.903989 2.894924 1.788216 1.783872 0.000000 2.464559 3.058693 2.766779 3.868587 2.173301 3.039959 4.308287 5.139287 1.094378 3.428214 2.180846 3.918809 3.447028 2.402805 3.825270 3.483299 4.406064 3.373399 4.060038 5.064237 4.289205 4.925586 5.116019 5.859177 5.766450 0.000000 4.918073 3.873100 2.757041 3.818429 2.178220 3.822722 4.979615 3.642282 3.434943 1.098002 3.912999 2.175975 3.440315 4.524858 2.321261 3.495977 4.915154 3.651315 4.412317 4.827547 5.544206 5.795143 2.713100 4.217288 4.382249 4.336593 0.000000 0.988930 3.858183 3.315099 5.356157 3.890791 2.031095 4.082907 6.307521 3.771996 5.122927 4.927713 6.030313 5.953020 3.533360 4.122643 5.576580 5.886220 2.332705 2.475851 4.627399 3.351789 4.934729 6.211832 7.325252 6.442902 3.138221 5.599725 0.000000 4.811319 5.223019 4.746950 5.513496 3.452246 5.193046 6.651407 6.636750 2.175330 3.911476 1.096479 3.436149 2.179008 4.673508 5.583495 4.692581 6.060333 5.127060 6.291088 7.321216 6.765014 7.208346 6.457584 7.084629 7.510515 2.509375 5.009468 5.267425 0.000000 6.422722 5.738643 4.739222 5.480819 3.456109 5.683156 7.103423 5.558423 3.920792 2.178769 3.437960 1.096269 2.180045 6.047724 4.678275 4.706870 6.443612 5.308787 6.518956 7.156244 7.621119 7.828334 4.781568 5.801707 6.506585 5.015044 2.501377 7.016504 4.345778 0.000000 6.392491 6.261475 5.482103 6.169773 3.951130 6.214676 7.769343 6.813716 3.447938 3.443905 2.184197 2.181986 1.096055 6.113452 5.909715 5.209315 6.922798 5.898916 7.261778 8.158616 8.110865 8.405816 6.337934 7.070401 7.817458 4.353785 4.346746 6.896699 2.514105 2.515502 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,7,4,13,11,12,9,10,6,2,5,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31OCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s9;s10;s11s12;s2;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0719969 0.5822687 0.4492340 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= 6555 NPrTT= 32712 LenC2= 6255 LenP2D= 21346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.258011275078 -542.338952405215 -0.080941130137 -542.536104767644 -0.197152362429 -542.543269218535 -0.007164450891 -542.547952083848 -0.004682865313 -542.548349058493 -0.000396974645 -542.548377437210 -0.000028378718 -542.548380785612 -0.000003348402 -542.548619805379 -0.000239019766 -542.548620170759 -0.000000365380 -542.548620104095 0.000000066664 -542.548620360246 -0.000000256151 -542.548620362805 -0.000000002558 -542.548620363016 -0.000000000211 -542.548620363057 -0.000000000041 -542.548620363065 -0.000000000008 -542.548620363 16 5.395994971395e+02 -2.878251269820e+03 9.878435829238e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408265. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.16D+02 8.55D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 4.25D+01 1.34D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.45D-01 4.36D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.38D-05 6.45D-04. 40 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 5.61D-09 7.07D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 3.09D-13 4.14D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.89D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.24D-15 Solved reduced A of dimension 416 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.574 -7.965 119.333 -6.547 -13.872 108.445 255.357 -21.288 195.744 -16.955 -48.839 208.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612.800S 2017-07-18T00:26:22.000+02:00 -18.75893 -9.94193 -9.90329 -9.90151 -9.89831 -9.89721 -9.89651 -9.89593 -9.89062 -9.88943 -9.87827 -9.87315 -9.87101 -0.92351 -0.77013 -0.73163 -0.68357 -0.66358 -0.65096 -0.62826 -0.57748 -0.55006 -0.53523 -0.51609 -0.47945 -0.45847 -0.44023 -0.41448 -0.40060 -0.39481 -0.38859 -0.38425 -0.36258 -0.35443 -0.34582 -0.32976 -0.32631 -0.31987 -0.31435 -0.30860 -0.29625 -0.28402 -0.27894 -0.26725 -0.26099 -0.25737 -0.21966 -0.21391 -0.20818 -0.02919 -0.02763 0.03633 0.08744 0.09042 0.09849 0.10197 0.11473 0.12244 0.12850 0.13689 0.13809 0.14191 0.15012 0.15626 0.16008 0.16318 0.17503 0.17872 0.18170 0.19004 0.19747 0.20185 0.21020 0.22162 0.22582 0.22866 0.24017 0.25117 0.26062 0.27138 0.28063 0.29075 0.29746 0.30267 0.31273 0.31911 0.33930 0.34212 0.34647 0.35251 0.35889 0.36933 0.37826 0.39613 0.40031 0.40497 0.41886 0.42675 0.43608 0.44420 0.45264 0.45991 0.46538 0.46926 0.48495 0.49669 0.51190 0.51667 0.53007 0.56088 0.57244 0.60428 0.62036 0.63500 0.64871 0.66396 0.66943 0.68870 0.71906 0.75844 0.80641 0.81435 0.87379 0.89491 0.90277 0.91715 0.93019 0.94402 0.94992 1.00399 1.02275 1.04034 1.05080 1.06443 1.07609 1.09038 1.11378 1.12776 1.13913 1.14352 1.15694 1.17658 1.18636 1.20688 1.24325 1.28565 1.30474 1.35604 1.36497 1.39488 1.46118 1.52256 1.68068 22.33690 22.50081 22.56431 22.56888 22.58740 22.62223 22.65999 22.68016 22.68810 22.69687 22.71965 22.79309 41.47951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.466803 -0.018688 -0.241649 -0.388526 0.482530 -0.406017 -0.787525 -0.717976 -0.395166 -0.458828 -0.242110 -0.227180 -0.248936 0.238537 0.206465 0.226250 0.192954 0.210604 0.207415 0.206821 0.246286 0.213535 0.213800 0.214727 0.223210 0.276255 0.223981 0.349631 0.220480 0.221457 0.224468 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 C C C C C C C C C C C C -0.117172 0.219849 -0.035185 0.030678 0.482530 0.012002 -0.120883 -0.066240 -0.118911 -0.234847 -0.021630 -0.005723 -0.024468 0.00000 -1.41010065e-01 4.01950599e-01 5.43138160e-01 1.56574425e+02 -7.96485350e+00 1.19333004e+02 -6.54715403e+00 -1.38724001e+01 1.08445462e+02 -8.4650 -0.0006 -0.0001 0.0002 8.0747 11.9102 34.9379 48.9718 87.6884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3579 48.7534 87.6702 97.3038 121.2877 162.8594 200.7274 217.5863 239.0873 250.3814 261.9837 293.1131 311.5188 331.9028 396.6385 405.3348 510.6445 516.4195 562.0250 616.5923 640.6034 706.2423 763.6948 772.3410 783.1942 805.7100 853.3227 878.2166 913.5280 921.2868 974.0814 981.0868 985.9157 989.0071 993.4100 1005.8527 1016.1656 1033.1621 1048.4494 1077.1511 1098.7479 1148.4052 1152.5019 1169.8397 1187.5012 1192.7433 1196.6130 1219.5666 1269.0081 1279.7735 1293.4548 1311.1454 1333.6780 1350.7706 1351.9768 1380.1817 1382.4160 1388.1841 1402.2108 1440.3017 1463.9182 1471.5979 1475.4017 1481.4033 1484.9000 1487.1610 1500.4743 1589.2071 1611.6478 2947.6564 2970.1470 2970.5777 2974.9137 2979.6314 3001.8252 3003.9977 3027.9709 3059.1328 3068.4554 3073.9229 3081.1211 3107.0169 3121.1478 3134.5692 3152.5224 3164.5298 3581.4033 3.2668 3.2791 3.5421 2.2576 4.0538 3.5131 1.4809 1.1506 1.5709 2.0571 1.7812 3.9016 2.9103 2.1872 2.2518 2.8125 3.0550 2.5863 3.6063 6.2949 3.9130 1.6138 1.5665 2.1209 1.9825 2.5992 1.2492 2.3068 1.7909 1.7353 1.4011 2.0752 1.4817 3.9502 1.4656 1.6857 2.3223 1.8099 2.0591 1.6875 1.7603 2.1350 1.5999 1.0601 1.1167 1.5468 1.6582 1.1886 1.3712 1.1944 1.5331 1.5425 1.3632 1.4457 1.3331 1.7734 2.4211 1.2219 1.3151 2.1451 1.0686 1.0705 1.1733 1.6754 1.1193 1.0506 1.0605 5.9950 6.1188 1.0572 1.0508 1.0591 1.0573 1.0456 1.1003 1.0908 1.0987 1.0984 1.0986 1.0999 1.0987 1.0871 1.0863 1.0927 1.0964 1.0986 1.0666 0.0023 0.0046 0.0160 0.0126 0.0351 0.0549 0.0352 0.0321 0.0529 0.0760 0.0720 0.1975 0.1664 0.1420 0.2087 0.2722 0.4694 0.4064 0.6712 1.4101 0.9461 0.4742 0.5383 0.7454 0.7165 0.9941 0.5359 1.0483 0.8806 0.8678 0.7833 1.1768 0.8486 2.2765 0.8522 1.0049 1.4129 1.1383 1.3336 1.1536 1.2521 1.6590 1.2521 0.8548 0.9278 1.2965 1.3989 1.0416 1.3010 1.1525 1.5112 1.5624 1.4286 1.5542 1.4356 1.9904 2.7261 1.3873 1.5235 2.6218 1.3492 1.3659 1.5048 2.1663 1.4541 1.3691 1.4068 8.9207 9.3639 5.4122 5.4619 5.5062 5.5131 5.4693 5.8416 5.7997 5.9352 6.0565 6.0942 6.1234 6.1454 6.1833 6.2351 6.3257 6.4200 6.4822 8.0607 0.4607 0.2140 0.7290 0.1439 1.7792 3.4796 17.7509 126.7633 0.2788 1.6830 0.3232 3.1498 0.1897 0.9084 0.5236 0.0982 7.8868 0.7399 15.5278 0.1589 14.5779 64.3909 11.3655 30.0203 6.3722 14.0511 0.2496 3.9359 4.0209 7.8736 0.0971 10.0645 2.2293 0.6741 0.9611 16.3403 15.8755 2.7418 26.1528 21.3447 2.8776 4.1282 12.0828 0.0965 1.2543 5.1536 11.5669 7.3950 11.8069 6.0346 2.2412 1.5090 3.5352 1.4154 0.7341 8.0316 6.4013 25.7885 1.3944 9.3128 0.4678 20.5973 3.4720 14.7894 10.1079 12.0632 8.6049 1.2050 7.8713 43.4156 45.5922 28.7148 6.5324 45.2029 44.3744 56.1415 17.9101 40.2550 71.7943 59.1950 29.2713 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