Gaussian 09 GINC-KIMIK2034 CBGUSER 000297635 EM64L-G09RevD.01 21-Apr-2018 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 227.62419999999992 0 1 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24539.inp" -scrdir="/scratch/" chk=000297635.chk nprocshared=4 mem=7GB #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 000297635 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 35 12 12 12 12 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 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 3 4 5 7 18 19 8 9 6 10 11 20 21 22 12 23 13 24 15 25 16 26 14 27 14 28 29 17 30 17 31 32 1.7377 1.5071 1.4826 1.3436 1.5276 1.1104 1.1112 1.403 1.4044 1.4695 1.405 1.404 1.0981 1.0957 1.0961 1.3978 1.0882 1.3966 1.0893 1.3964 1.0901 1.3974 1.0891 1.3982 1.0886 1.3991 1.0887 1.088 1.3992 1.089 1.3984 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 7 7 18 2 2 8 1 1 2 5 5 10 3 3 3 20 20 21 4 4 12 4 4 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 7 18 19 18 19 19 8 9 9 2 6 6 10 11 11 20 21 22 21 22 22 12 23 23 13 24 24 15 25 25 16 26 26 14 27 27 14 28 28 13 29 29 17 30 30 17 31 31 16 32 32 115.8535 122.7584 121.3881 111.2022 111.0644 109.2823 109.9617 109.8152 105.347 120.2552 119.8889 119.8548 119.3739 112.4515 128.1666 119.4996 120.5589 119.9345 111.3719 111.1297 111.6444 107.5845 107.2036 107.6963 119.8957 120.1042 119.9972 119.9185 119.8146 120.2644 119.8539 119.7739 120.3715 119.8323 119.9007 120.2662 120.221 119.8015 119.9775 120.1971 119.8369 119.9654 119.9111 120.0632 120.0252 120.1837 119.8454 119.9706 120.2026 119.8191 119.978 119.988 119.9867 120.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 8 8 1 1 2 2 5 5 11 11 5 5 10 10 4 4 23 23 4 4 24 24 6 6 25 25 6 6 26 26 8 8 27 27 9 9 28 28 10 10 30 30 11 11 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 9 8 9 1 6 1 6 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 10 11 10 11 15 25 15 25 16 26 16 26 14 27 14 27 14 28 14 28 17 30 17 30 17 31 17 31 13 29 13 29 12 29 12 29 16 32 16 32 15 32 15 32 -69.8647 167.3285 51.5294 110.1245 -12.6824 -128.4814 -63.4379 116.1887 116.5727 -63.8006 178.792 -0.0916 -1.2194 179.897 59.5343 179.4708 -60.2668 -177.0266 -57.0901 63.1723 -61.5479 58.3886 178.6511 179.3896 -1.2215 -0.2371 179.1517 -179.159 1.4112 0.4691 -178.9607 -57.5804 121.4565 121.3669 -59.5962 179.8844 0.1934 0.8413 -178.8496 -179.7181 -0.0472 -0.6854 178.9856 -0.1614 179.7256 -179.5509 0.3361 -0.3035 179.9942 179.1237 -0.5786 -0.4398 179.796 179.2493 -0.515 0.1276 179.9385 -179.5422 0.2688 0.3282 -179.9171 -179.5586 0.1961 -0.0948 -179.8496 179.6071 -0.1477 -0.1182 -179.8706 179.6457 -0.1066 0.2752 -179.9725 -179.5354 0.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46761 LenC2= 8438 LenP2D= 27522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00443 0.00728 0.01147 0.01560 0.01803 0.01880 0.02048 0.02054 0.02078 0.02080 0.02096 0.02098 0.02105 0.02106 0.02108 0.02112 0.02113 0.02116 0.02117 0.02120 0.02121 0.02166 0.02304 0.03340 0.04112 0.05520 0.05584 0.05645 0.09361 0.12276 0.13081 0.15928 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16017 0.16034 0.16105 0.16465 0.21886 0.22000 0.22002 0.22015 0.22028 0.23222 0.23644 0.25012 0.25101 0.25428 0.26837 0.29750 0.30969 0.31425 0.32539 0.32678 0.33937 0.33951 0.34171 0.34200 0.34810 0.34879 0.34934 0.34953 0.34961 0.34975 0.34990 0.35022 0.35040 0.35152 0.36029 0.41102 0.41604 0.41640 0.41703 0.42532 0.45207 0.45288 0.45465 0.45773 0.45885 0.46006 0.46185 0.47877 0.60132 RFO step: Lambda=-2.68881765D-07. 1 2 0.00143361 0.00000092 0.00000054 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.52222 2.89540 2.83098 2.58574 2.92880 2.08391 2.09515 2.68538 2.68643 2.80609 2.68760 2.68954 2.08674 2.08864 2.08890 2.66874 2.07127 2.66665 2.06874 2.66437 2.06885 2.66798 2.06955 2.67161 2.07081 2.67313 2.07078 2.07064 2.67459 2.07046 2.67124 2.07057 2.07042 2.01342 2.10490 2.16467 1.97686 1.93013 1.88364 1.92146 1.88821 1.85885 2.10432 2.11242 2.06534 2.08029 1.95154 2.25103 2.11263 2.10182 2.06855 1.93834 1.92848 1.94280 1.88721 1.87951 1.88538 2.11008 2.08991 2.08288 2.10870 2.08155 2.09294 2.10642 2.07967 2.09709 2.10663 2.08437 2.09191 2.09797 2.08954 2.09567 2.09974 2.08850 2.09494 2.08443 2.09937 2.09938 2.10013 2.08880 2.09425 2.09868 2.08828 2.09614 2.08573 2.09852 2.09888 -1.13938 2.97747 0.95056 2.02267 -0.14367 -2.17057 -0.89211 2.19791 2.22824 -0.96493 2.99749 -0.11416 -0.12179 3.04974 1.00376 3.09800 -1.09032 -3.10838 -1.01413 1.08074 -1.08358 1.01067 3.10554 3.10702 -0.06171 0.01563 3.13008 -3.09670 0.04268 -0.00556 3.13382 -0.82906 2.29136 2.28437 -0.87839 -3.13904 0.00396 0.02333 -3.11686 3.14117 -0.02547 -0.02106 3.09548 -0.01574 3.12416 -3.13030 0.00960 -0.00446 3.13719 3.13936 -0.00217 -0.01117 3.13431 3.12900 -0.00871 0.00662 3.13434 -3.10982 0.01790 0.00542 -3.13581 -3.13448 0.00747 0.00458 -3.13737 -3.13707 0.00416 -0.00373 -3.13399 3.13396 0.00370 0.00599 3.13624 -3.12167 0.00859 -0.00007 0.00002 0.00004 0.00001 0.00006 -0.00007 0.00000 0.00005 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00011 -0.00013 0.00008 -0.00002 -0.00005 -0.00003 -0.00003 0.00005 0.00000 0.00004 -0.00003 0.00006 0.00005 -0.00011 -0.00002 0.00000 0.00002 -0.00002 -0.00007 -0.00001 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00091 -0.00004 0.00010 0.00008 -0.00006 -0.00003 0.00005 0.00002 0.00002 0.00024 -0.00002 -0.00002 0.00005 0.00005 0.00007 0.00005 0.00005 0.00003 0.00005 0.00005 0.00006 0.00003 0.00005 0.00004 0.00003 0.00007 0.00003 0.00003 0.00004 0.00003 0.00008 0.00003 0.00003 -0.00006 0.00040 -0.00035 0.00006 0.00003 -0.00020 0.00006 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00018 0.00032 -0.00051 -0.00017 0.00015 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00014 -0.00011 0.00034 0.00020 0.00022 -0.00041 -0.00027 -0.00075 -0.00060 -0.00011 0.00015 0.00025 0.00051 0.00044 0.00046 0.00045 0.00057 0.00059 0.00057 0.00066 0.00068 0.00067 0.00016 0.00013 0.00002 -0.00001 -0.00017 -0.00003 -0.00003 0.00011 -0.00082 -0.00132 -0.00107 -0.00157 -0.00026 -0.00039 0.00023 0.00010 0.00027 0.00041 -0.00022 -0.00009 -0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00006 -0.00010 -0.00008 -0.00012 -0.00011 0.00001 0.00003 0.00009 0.00005 -0.00005 -0.00008 0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00009 -0.00003 0.00007 0.00003 -0.00007 0.00007 -0.00004 -0.00007 0.00008 0.00005 0.00004 0.00017 -0.00017 -0.00003 0.00009 -0.00002 -0.00005 -0.00005 -0.00008 -0.00006 0.00000 0.00000 -0.00009 0.00004 -0.00008 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00014 0.00009 -0.00023 0.00025 -0.00005 -0.00035 -0.00014 -0.00018 0.00047 0.00006 0.00009 -0.00017 0.00031 0.00009 -0.00040 0.00010 -0.00012 0.00003 -0.00006 -0.00034 -0.00004 0.00024 0.00016 0.00006 0.00009 0.00002 -0.00011 0.00010 -0.00007 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00007 0.00008 0.00000 -0.00006 0.00007 0.00002 -0.00004 0.00002 -0.00004 0.00005 -0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00005 0.00003 0.00000 0.00004 -0.00004 0.00097 0.00100 0.00066 0.00078 0.00081 0.00048 0.00086 0.00039 0.00106 0.00059 -0.00104 -0.00103 -0.00124 -0.00124 0.00013 0.00017 0.00000 0.00015 0.00019 0.00002 0.00054 0.00058 0.00041 -0.00039 -0.00037 0.00006 0.00008 0.00040 0.00000 -0.00005 -0.00045 0.00020 0.00061 0.00020 0.00061 0.00037 0.00030 -0.00003 -0.00010 -0.00038 -0.00054 0.00002 -0.00013 0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00027 0.00037 0.00014 -0.00002 -0.00001 0.00005 0.00006 0.00004 -0.00007 0.00020 0.00009 -0.00011 0.00007 -0.00012 0.00005 0.00012 -0.00006 0.00035 0.00017 0.00008 0.00004 0.00007 0.00003 -0.00009 -0.00005 0.00002 0.00006 -0.00098 0.00003 0.00015 0.00012 0.00011 -0.00019 0.00001 0.00011 0.00000 0.00019 -0.00006 -0.00010 0.00000 0.00005 0.00007 -0.00004 0.00009 -0.00005 0.00006 0.00007 0.00007 0.00000 0.00008 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00006 0.00003 0.00002 0.00009 0.00050 -0.00059 0.00031 -0.00002 -0.00055 -0.00008 -0.00020 0.00053 0.00005 0.00010 -0.00016 0.00049 0.00042 -0.00091 -0.00007 0.00002 0.00005 0.00000 -0.00037 -0.00003 0.00024 0.00012 0.00006 0.00010 -0.00002 -0.00008 0.00011 -0.00011 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00009 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00006 -0.00004 0.00010 0.00003 -0.00008 0.00005 -0.00002 0.00005 -0.00003 0.00097 0.00086 0.00055 0.00112 0.00101 0.00070 0.00045 0.00012 0.00031 -0.00001 -0.00114 -0.00088 -0.00099 -0.00073 0.00058 0.00064 0.00045 0.00072 0.00078 0.00059 0.00120 0.00126 0.00108 -0.00023 -0.00024 0.00008 0.00006 0.00023 -0.00003 -0.00008 -0.00034 -0.00062 -0.00071 -0.00086 -0.00096 0.00011 -0.00009 0.00020 0.00000 -0.00011 -0.00013 -0.00020 -0.00022 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00021 0.00027 0.00006 -0.00014 -0.00012 0.00007 0.00009 0.00013 -0.00001 0.00015 0.00001 -0.00008 0.00004 -0.00007 0.00005 0.00008 -0.00004 0.00029 0.00017 0.00007 0.00013 0.00005 0.00011 -0.00006 -0.00012 0.00008 0.00002 3.52124 2.89543 2.83113 2.58586 2.92891 2.08372 2.09516 2.68548 2.68643 2.80628 2.68754 2.68944 2.08674 2.08869 2.08897 2.66870 2.07136 2.66660 2.06880 2.66443 2.06893 2.66798 2.06963 2.67165 2.07082 2.67316 2.07080 2.07067 2.67462 2.07048 2.67130 2.07060 2.07044 2.01350 2.10539 2.16409 1.97717 1.93011 1.88309 1.92139 1.88801 1.85938 2.10437 2.11251 2.06517 2.08078 1.95195 2.25012 2.11255 2.10184 2.06860 1.93834 1.92812 1.94277 1.88745 1.87963 1.88544 2.11019 2.08988 2.08280 2.10880 2.08144 2.09294 2.10645 2.07971 2.09703 2.10660 2.08431 2.09200 2.09795 2.08947 2.09577 2.09975 2.08847 2.09496 2.08439 2.09943 2.09937 2.10007 2.08876 2.09435 2.09870 2.08820 2.09619 2.08571 2.09857 2.09885 -1.13841 2.97833 0.95111 2.02379 -0.14266 -2.16987 -0.89166 2.19804 2.22855 -0.96494 2.99635 -0.11504 -0.12278 3.04901 1.00433 3.09864 -1.08987 -3.10766 -1.01335 1.08133 -1.08238 1.01193 3.10661 3.10679 -0.06196 0.01571 3.13015 -3.09647 0.04265 -0.00564 3.13348 -0.82968 2.29065 2.28351 -0.87934 -3.13893 0.00387 0.02353 -3.11685 3.14106 -0.02560 -0.02127 3.09526 -0.01574 3.12415 -3.13029 0.00960 -0.00446 3.13698 3.13963 -0.00212 -0.01131 3.13419 3.12906 -0.00862 0.00675 3.13432 -3.10966 0.01791 0.00534 -3.13577 -3.13455 0.00753 0.00466 -3.13742 -3.13678 0.00433 -0.00367 -3.13386 3.13400 0.00380 0.00592 3.13612 -3.12158 0.00861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000026 0.005976 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.942839e-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 R32 R33 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 3 4 5 7 18 19 8 9 6 10 11 20 21 22 12 23 13 24 15 25 16 26 14 27 14 28 29 17 30 17 31 32 1.8639 1.5322 1.4981 1.3683 1.5499 1.1028 1.1087 1.421 1.4216 1.4849 1.4222 1.4232 1.1043 1.1053 1.1054 1.4122 1.0961 1.4111 1.0947 1.4099 1.0948 1.4118 1.0952 1.4138 1.0958 1.4146 1.0958 1.0957 1.4153 1.0956 1.4136 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 7 7 18 2 2 8 1 1 2 5 5 10 3 3 3 20 20 21 4 4 12 4 4 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 7 18 19 18 19 19 8 9 9 2 6 6 10 11 11 20 21 22 21 22 22 12 23 23 13 24 24 15 25 25 16 26 26 14 27 27 14 28 28 13 29 29 17 30 30 17 31 31 16 32 32 115.3602 120.6018 124.0267 113.2658 110.5883 107.9246 110.0918 108.1862 106.5042 120.5684 121.0326 118.3351 119.192 111.8149 128.9744 121.0445 120.4253 118.5194 111.0588 110.494 111.3143 108.1291 107.6883 108.0242 120.8988 119.7428 119.3404 120.8193 119.2638 119.9167 120.6892 119.1564 120.1543 120.7011 119.4258 119.8576 120.2047 119.722 120.0733 120.3065 119.6623 120.0312 119.429 120.2853 120.2857 120.3284 119.6796 119.9917 120.2452 119.6499 120.1001 119.5035 120.2363 120.257 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 8 8 1 1 2 2 5 5 11 11 5 5 10 10 4 4 23 23 4 4 24 24 6 6 25 25 6 6 26 26 8 8 27 27 9 9 28 28 10 10 30 30 11 11 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 7 18 19 7 18 19 8 9 8 9 1 6 1 6 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 10 11 10 11 15 25 15 25 16 26 16 26 14 27 14 27 14 28 14 28 17 30 17 30 17 31 17 31 13 29 13 29 12 29 12 29 16 32 16 32 15 32 15 -65.2817 170.5963 54.4633 115.8905 -8.2314 -124.3644 -51.114 125.931 127.6685 -55.2864 171.7436 -6.5407 -6.9782 174.7375 57.5109 177.5024 -62.4705 -178.0969 -58.1054 61.9217 -62.0844 57.907 177.9341 178.0191 -3.536 0.8957 179.3407 -177.4278 2.4454 -0.3183 179.5549 -47.5017 131.2853 130.885 -50.328 -179.8538 0.2269 1.3365 -178.5827 179.9759 -1.4593 -1.2069 177.3579 -0.902 179.0012 -179.3531 0.5501 -0.2555 179.7479 179.8722 -0.1245 -0.6402 179.5828 179.2782 -0.4988 0.3794 179.5842 -178.1793 1.0255 0.3107 -179.6689 -179.5922 0.4283 0.2623 -179.7582 -179.7411 0.2385 -0.2139 -179.5646 179.5625 0.2118 0.343 179.6935 -178.8582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667425 0.000000 4.099503 1.507137 0.000000 2.978624 1.482557 2.533410 0.000000 1.737711 1.343554 2.503589 2.465359 0.000000 2.670125 2.530761 3.069198 3.873557 1.469519 0.000000 4.961546 2.504077 1.527618 3.134208 3.489628 4.019332 0.000000 3.942571 2.502468 3.153051 1.402979 3.517845 4.853587 3.897691 0.000000 3.149403 2.499079 3.583731 1.404395 3.141935 4.544189 3.716180 2.429476 0.000000 3.154250 3.592407 4.128934 4.829499 2.483277 1.404951 5.275775 5.590551 5.598431 0.000000 3.764693 3.219742 3.307552 4.612771 2.495760 1.404036 3.801470 5.712289 5.127705 2.431851 0.000000 4.819015 3.783588 4.451003 2.424280 4.733086 6.137264 4.945161 1.397810 2.798803 6.864191 6.991535 0.000000 4.199412 3.780669 4.762828 2.424773 4.462070 5.896532 4.800727 2.799426 1.396639 6.871345 6.523477 2.421434 0.000000 4.930181 4.283346 5.117517 2.800847 5.118310 6.580640 5.327638 2.424077 2.423599 7.425410 7.340058 1.398166 1.399120 0.000000 4.448436 4.821349 5.102084 6.146004 3.764843 2.424288 6.134062 6.916626 6.896110 1.396437 2.800773 8.220672 8.203994 8.795255 0.000000 4.898228 4.552790 4.468198 5.978961 3.773599 2.424042 4.930826 7.016516 6.521774 2.800305 1.397374 8.328256 7.916590 8.724542 2.422714 0.000000 5.179214 5.212534 5.244213 6.633483 4.268804 2.799341 5.990405 7.539445 7.292209 2.423371 2.423706 8.872400 8.663844 9.374021 1.399247 1.398430 0.000000 4.372014 2.169627 1.110354 3.473828 2.645696 2.638443 2.173624 4.088894 4.518655 3.559335 2.711439 5.442957 5.770017 6.158099 4.314886 3.652267 4.354494 0.000000 4.716148 2.147643 1.111224 2.737222 3.258421 3.902926 2.172398 2.822298 3.971727 4.748419 4.300170 4.080903 4.941426 4.987833 5.737481 5.376201 6.008862 1.766583 0.000000 5.144777 2.770932 2.182221 2.840765 3.924130 4.747137 1.098110 3.501822 3.198147 6.015594 4.677732 4.305470 4.059481 4.543493 6.998931 5.895131 6.949105 3.096463 2.535867 0.000000 5.978081 3.461257 2.177364 4.114298 4.415816 4.737924 1.095695 4.677451 4.758768 5.911968 4.357311 5.695672 5.758945 6.170784 6.616648 5.281926 6.345951 2.504463 2.510798 1.770139 0.000000 4.818376 2.779868 2.184055 3.544388 3.423525 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0.91059 0.81039 -0.20202 -0.11007 0.10539 1.17423 0.81433 0.72747 0.67672 0.93109 0.87867 0.90950 0.23162 0.15354 0.20013 1.17436 0.81399 0.75241 0.53534 0.92117 0.77410 0.93421 0.07671 0.22971 0.20333 1.17437 0.81396 0.75429 0.53136 0.92870 0.76685 0.92839 0.06805 0.23829 0.16271 1.17437 0.81398 0.75323 0.54146 0.92893 0.90912 0.78636 0.04473 0.19721 0.21839 1.17437 0.81395 0.75390 0.53833 0.93131 0.90027 0.79489 0.07585 0.19464 0.22473 1.17438 0.81411 0.75525 0.51152 0.92330 0.76586 0.93306 0.04672 0.23936 0.06932 1.17438 0.81411 0.75552 0.51014 0.92160 0.76330 0.93746 0.00572 0.23174 0.11769 1.17439 0.81414 0.75537 0.52159 0.93891 0.76653 0.91550 0.14727 0.23387 -0.02324 1.17439 0.81411 0.75572 0.51459 0.92723 0.90547 0.78928 0.02581 0.10785 0.21424 1.17438 0.81411 0.75519 0.51113 0.92610 0.90705 0.78980 0.01648 0.13308 0.21028 1.17439 0.81414 0.75572 0.52439 0.94468 0.88911 0.78583 0.14771 0.02086 0.18527 0.51123 0.24911 0.51246 0.26346 0.51261 0.24893 0.51501 0.25896 0.51562 0.26904 0.51990 0.23838 0.51866 0.22322 0.51688 0.22390 0.51906 0.23470 0.51970 0.25123 0.51954 0.25054 0.51962 0.24835 0.51907 0.24868 0.51924 0.24820 0.51920 0.24679 0.5123 -1.4259 -0.9232 1.7742 -93.2035 -106.6405 -103.8413 -1.0772 -0.7416 -4.2992 8.0250 -5.4121 -2.6129 -1.0772 -0.7416 -4.2992 4.1907 -20.1177 -17.4412 20.1715 5.8194 -6.3783 -26.6560 -8.7896 -10.1428 -9.0810 -4577.1340 -1086.3298 -565.7662 -119.1680 -51.1009 -54.5141 -87.9084 -27.5836 -85.0593 -1057.6990 -950.9021 -280.7300 -89.4950 -14.7324 -33.4207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798956 0.000000 4.240475 1.532178 0.000000 3.144226 1.498088 2.560872 0.000000 1.863880 1.368314 2.520789 2.531929 0.000000 2.781373 2.575500 3.089859 3.948670 1.484918 0.000000 5.233815 2.574020 1.549853 3.163814 3.598567 4.111533 0.000000 4.215348 2.535535 3.092625 1.421039 3.660309 5.011221 3.720133 0.000000 3.245340 2.541854 3.703519 1.421598 3.190042 4.596377 3.920135 2.440887 0.000000 3.178691 3.713948 4.235318 4.994451 2.530986 1.422218 5.420200 5.913554 5.679034 0.000000 3.962700 3.220728 3.250903 4.632453 2.524106 1.423244 3.815166 5.746085 5.184976 2.445654 0.000000 5.108277 3.835863 4.426833 2.464728 4.891975 6.310080 4.793856 1.412237 2.821327 7.199807 7.045340 0.000000 4.347174 3.838316 4.869184 2.463283 4.551342 5.986014 4.943088 2.819307 1.411128 7.010486 6.593392 2.442315 0.000000 5.170686 4.350710 5.170536 2.853287 5.260147 6.728821 5.322506 2.449902 2.450887 7.684039 7.413875 1.413756 1.414558 0.000000 4.506369 4.942159 5.201820 6.306673 3.824627 2.461186 6.260796 7.225195 6.982967 1.409922 2.821756 8.545826 8.343501 9.048469 0.000000 5.090535 4.585967 4.441107 6.026649 3.822182 2.463882 4.941114 7.091556 6.589586 2.823460 1.411834 8.418724 7.998315 8.822525 2.443741 0.000000 5.319258 5.302799 5.292863 6.749910 4.335408 2.850509 6.064929 7.744053 7.379800 2.450783 2.449879 9.092787 8.784245 9.561089 1.415334 1.413557 0.000000 4.467734 2.179900 1.102760 3.495355 2.625343 2.625181 2.189149 4.074869 4.601952 3.639171 2.614388 5.451361 5.852537 6.214727 4.397111 3.599454 4.385947 0.000000 4.790070 2.149982 1.108705 2.758766 3.241472 3.902873 2.168842 2.741402 4.084182 4.850789 4.230934 4.048047 5.051544 5.044743 5.840085 5.340124 6.055256 1.771996 0.000000 5.422691 2.827878 2.202578 2.851602 4.033940 4.840112 1.104256 3.243271 3.427844 6.163899 4.701840 4.072183 4.211561 4.497332 7.130715 5.916515 7.031182 3.110564 2.532080 0.000000 6.230385 3.525171 2.196159 4.144350 4.508734 4.818805 1.105262 4.471272 4.976925 6.041003 4.366816 5.508737 5.918678 6.157745 6.729679 5.282958 6.407412 2.524599 2.496795 1.788999 0.000000 5.166243 2.870420 2.206670 3.589026 3.579562 3.900221 1.105398 4.448375 4.046890 5.283637 3.324773 5.488015 5.159955 5.795787 6.021313 4.407762 5.663571 2.561285 3.101174 1.784107 1.788735 0.000000 4.651608 2.748431 2.907180 2.183151 3.860949 5.033002 3.760931 1.096068 3.438017 5.816065 5.778404 2.170879 3.915269 3.437873 7.059326 7.031302 7.598432 3.761407 2.209073 3.481237 4.311826 4.645286 0.000000 2.964772 2.749164 3.967076 2.177355 3.023269 4.263940 4.088260 3.433466 1.094729 5.381684 4.729027 3.916054 2.175000 3.441399 6.607652 6.089692 6.915945 4.708796 4.593346 3.764431 5.187474 3.917330 4.344543 0.000000 2.866970 3.909724 4.645121 4.982287 2.739679 2.176792 5.968867 5.774717 5.672129 1.094790 3.436906 6.983167 6.902396 7.485361 2.176514 3.918187 3.443030 4.206481 5.094335 6.593136 6.646122 5.958941 5.667330 5.481310 0.000000 4.258933 3.046098 2.932977 4.325115 2.732999 2.180949 3.068519 5.477487 4.761170 3.438651 1.095158 6.707168 6.131907 6.990808 3.916553 2.175355 3.440304 2.534417 4.013556 3.920981 3.657066 2.374020 5.612592 4.279519 4.342183 0.000000 6.030183 4.709085 5.113069 3.453065 5.788691 7.161997 5.498538 2.174805 3.917107 7.976820 7.918803 1.095823 3.437782 2.179953 9.307329 9.260369 9.890561 6.105720 4.531163 4.772050 6.067247 6.305212 2.492626 5.011833 7.705965 7.610035 0.000000 4.859261 4.713167 5.783026 3.451670 5.273542 6.650671 5.724465 3.915085 2.173154 7.674501 7.193163 3.437364 1.095810 2.180212 8.977951 8.571927 9.382997 6.733297 6.063446 4.977046 6.714322 5.786692 5.011070 2.499419 7.580328 6.689648 4.346749 0.000000 6.125633 5.446395 6.230185 3.949023 6.336886 7.810243 6.300910 3.443827 3.444309 8.744062 8.494687 2.182153 2.182880 1.095737 10.117378 9.904911 10.646409 7.286650 6.052543 5.404477 7.086913 6.773557 4.342457 4.346883 8.504756 8.048949 2.515479 2.515578 0.000000 5.132420 5.844091 6.144329 7.151530 4.701334 3.450158 7.284252 7.994590 7.842306 2.172119 3.917385 9.293168 9.164997 9.826374 1.095643 3.438014 2.180347 5.337399 6.685222 8.142006 7.731565 7.094697 7.777534 7.494956 2.502395 5.012124 10.008153 9.799623 10.877183 0.000000 6.022118 5.302477 4.973387 6.707412 4.696236 3.452554 5.175906 7.779432 7.208392 3.919050 2.173563 9.084408 8.597043 9.452113 3.439023 1.095700 2.179959 4.144990 5.898998 6.174946 5.376971 4.517648 7.734444 6.664509 5.013714 2.499155 9.931147 9.125734 10.521651 4.347005 0.000000 6.364896 6.380163 6.280711 7.836319 5.431023 3.946126 6.982984 8.814729 8.461547 3.443523 3.443349 10.172694 9.867732 10.652444 2.182952 2.181573 1.095619 5.321322 7.017260 7.985815 7.228596 6.549334 8.632810 7.971658 4.348279 4.345719 10.956292 10.449857 11.738493 2.514739 2.515138 0.000000 0.8908961 0.2406187 0.2097319 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 46761 LenC2= 8390 LenP2D= 27269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1077.47338414731 -1077.55472107328 -0.081336925976 -1077.73903864946 -0.184317576179 -1077.74438185555 -0.005343206089 -1077.79356837949 -0.049186523935 -1077.79449682542 -0.000928445936 -1077.79459201365 -0.000095188225 -1077.79460819220 -0.000016178555 -1077.79481880392 -0.000210611723 -1077.79481771595 0.000001087974 -1077.79481926419 -0.000001548237 -1077.79481933322 -0.000000069030 -1077.79481934519 -0.000000011978 -1077.79481934640 -0.000000001208 -1077.79481934649 -0.000000000091 -1077.79481934652 -0.000000000026 -1077.79481935 16 1.074038402944e+03 -4.976816699847e+03 1.600217727332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01564023e-01 -5.60976699e-01 -3.63195500e-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 32 17 6 6 6 6 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 -0.012814682 0.043324272 0.025711395 -0.007813133 -0.007860955 -0.008595217 0.010521448 0.002273215 -0.012367265 0.008047003 -0.002457454 0.000343875 0.016088560 -0.018431646 -0.010337914 -0.006121552 -0.002462395 -0.002059227 -0.004096149 -0.007949855 0.000515291 0.000687022 -0.001775433 -0.004949799 -0.000071767 -0.001718171 0.005037194 0.000111103 0.006196396 -0.001794947 -0.001847549 -0.005718380 0.001384258 -0.005624205 0.002159688 -0.008799204 -0.003550401 -0.000712105 0.009794566 -0.010305749 0.001703410 0.001209167 0.004097484 0.008598940 -0.004213742 0.005121848 -0.008639699 0.003361605 0.010864324 -0.001325451 -0.000271255 -0.002947608 0.000297209 0.002124652 -0.001390431 -0.000895188 0.002269083 -0.004298559 0.000101101 0.000810997 0.001621108 -0.005068885 -0.003733005 0.003536535 0.000411154 0.004892933 0.002558105 0.000312709 -0.004624679 0.002303036 -0.001278062 0.002630914 -0.001815047 0.002378419 -0.001122838 -0.002319061 -0.002463045 0.001943980 -0.002967601 0.001220974 -0.003898348 -0.002173663 -0.000353605 0.004420084 -0.005277064 0.000814269 0.000570211 0.002518677 0.003377440 -0.001968713 0.002350590 -0.003776486 0.001791500 0.005007375 -0.000282381 -0.000075553 0.043324272 0.007371958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.80671969931 -1077.80675887879 -0.000039179478 -1077.80675712000 0.000001758788 -1077.80678784760 -0.000030727605 -1077.80678804511 -0.000000197507 -1077.80678806517 -0.000000020061 -1077.80678817343 -0.000000108255 -1077.80678818010 -0.000000006673 -1077.80678818030 -0.000000000205 -1077.80678818037 -0.000000000069 -1077.80678818038 -0.000000000005 -1077.80678818 11 1.073108589363e+03 -4.930212317271e+03 1.577460981544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S 0.74384 1.22402 0.97470 1.01030 1.08627 0.93169 1.80193 1.78730 1.79812 0.22729 0.22893 0.22813 0.91366 0.72174 0.85915 0.92564 0.69750 0.89972 1.17440 0.81387 0.74938 0.41076 0.90187 0.86102 0.81074 -0.10393 -0.08194 0.07956 1.17427 0.81414 0.71985 0.71348 0.93947 0.84362 0.88531 0.20901 0.08029 0.16528 1.17437 0.81389 0.75187 0.45467 0.89499 0.77825 0.92075 -0.12123 0.22102 -0.21982 1.17454 0.81372 0.73534 0.79501 0.91228 0.77000 0.82594 0.10453 0.07604 0.23720 1.17436 0.81389 0.75357 0.41559 0.88848 0.91108 0.79952 -0.20809 -0.13833 0.14194 1.17426 0.81435 0.72578 0.68802 0.92653 0.86562 0.90785 0.23011 0.14643 0.20562 1.17439 0.81401 0.75174 0.55410 0.91675 0.76379 0.93029 0.06077 0.24329 0.19172 1.17441 0.81398 0.75480 0.54924 0.92662 0.75236 0.92521 0.08169 0.23727 0.15486 1.17440 0.81401 0.75383 0.55534 0.92059 0.91894 0.76620 0.03921 0.19561 0.22645 1.17440 0.81397 0.75368 0.55554 0.92627 0.90197 0.77820 0.08062 0.17727 0.22921 1.17441 0.81413 0.75457 0.52575 0.92004 0.75624 0.92871 0.05369 0.24523 0.06285 1.17442 0.81414 0.75535 0.52150 0.91520 0.75479 0.93458 -0.00395 0.24747 0.11288 1.17442 0.81416 0.75547 0.53608 0.93664 0.75404 0.91014 0.14007 0.24510 -0.02483 1.17442 0.81414 0.75528 0.52794 0.92158 0.91016 0.77316 0.03790 0.08611 0.22658 1.17441 0.81414 0.75479 0.52322 0.91622 0.91373 0.77594 0.00686 0.12857 0.22663 1.17443 0.81416 0.75597 0.53810 0.93945 0.89206 0.76792 0.14304 0.00628 0.20743 0.51402 0.23598 0.51330 0.26561 0.50968 0.25205 0.51101 0.26824 0.51176 0.27559 0.51698 0.25442 0.51557 0.22877 0.51373 0.22837 0.51650 0.23820 0.51617 0.25850 0.51596 0.25708 0.51589 0.25511 0.51570 0.25534 0.51579 0.25474 0.51566 0.25300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl C C C C 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 -0.059937 0.384259 -0.544723 0.331238 -0.444588 0.447997 -0.684582 -0.400856 -0.370447 -0.364573 -0.391130 -0.235627 -0.226370 -0.241294 -0.227275 -0.234523 -0.238837 0.249994 0.221094 0.238271 0.220751 0.212659 0.228601 0.255664 0.257894 0.245302 0.225326 0.226952 0.228998 0.228954 0.229471 0.231334 0.00000 2.16325158e-01 -7.54498495e-01 -3.93160132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5498 -1.9177 -0.9993 2.2313 -91.0830 -107.7552 -104.5074 -0.2940 -0.4588 -2.4761 10.0322 -6.6400 -3.3921 -0.2940 -0.4588 -2.4761 2.1521 -31.9489 -16.0471 24.3030 -0.4704 -5.8825 -31.3824 -13.5901 -9.4131 -12.8369 -4702.0309 -1168.2514 -547.4452 -118.3291 -43.4067 -81.4798 -131.1336 -33.7846 -116.4728 -1107.4222 -990.7264 -297.6287 -79.4339 -16.1668 -42.3754 0 -1077.8067882 6.905E-9 5.397E-5 7.4586721,-4.9366939,-2.5219782,-0.2185673,-0.3411027,-1.8409447 C01 [X(C16H15Cl1)] 0.2163252 -0.7544985 -0.3931601 @ 0.000023331 -0.000046331 -0.000044918 0.000147043 -0.000113395 -0.000127746 0.000135099 0.000022707 -0.000138712 0.000056480 0.000056994 0.000118042 -0.000148406 0.000210279 0.000131250 0.000068219 -0.000093232 -0.000024160 -0.000082470 -0.000109403 0.000044068 -0.000085514 -0.000006388 0.000018083 -0.000070843 0.000013343 -0.000046370 -0.000035769 -0.000039475 0.000029183 0.000004680 0.000035509 -0.000001738 0.000028104 -0.000006779 -0.000025628 0.000022843 0.000007383 -0.000007100 0.000000178 0.000006152 0.000006874 0.000024247 0.000004871 -0.000005192 -0.000007841 0.000005097 -0.000011527 0.000001986 0.000003030 0.000000649 -0.000053376 -0.000015245 0.000072504 -0.000072886 0.000016232 0.000045463 0.000002062 0.000024626 -0.000007456 0.000033258 0.000021699 -0.000035826 0.000017360 0.000009187 0.000012509 0.000011541 0.000003226 -0.000033708 0.000016886 -0.000005749 0.000010002 -0.000005605 0.000020610 -0.000005682 -0.000025924 -0.000011342 0.000018559 0.000008240 0.000002423 -0.000016094 0.000001054 -0.000004221 0.000005126 -0.000010015 0.000005075 0.000000819 -0.000003042 0.000006341 -0.000001382 -0.000008347 -0.000015301 0.000009700 0.000007426 -0.000007924 0.000010406 227.62419999999992 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000297635 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25121.inp" -scrdir="/scratch/" chk=000297635-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 000297635 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 35 12 12 12 12 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 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000056 0.029165 0.010293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.159044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.8359532806 208 480 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798956 0.000000 4.240476 1.532179 0.000000 3.144227 1.498088 2.560872 0.000000 1.863880 1.368314 2.520789 2.531929 0.000000 2.781373 2.575501 3.089859 3.948671 1.484918 0.000000 5.233815 2.574019 1.549853 3.163814 3.598567 4.111534 0.000000 4.215348 2.535535 3.092625 1.421039 3.660309 5.011221 3.720132 0.000000 3.245339 2.541853 3.703519 1.421599 3.190042 4.596377 3.920135 2.440887 0.000000 3.178690 3.713948 4.235319 4.994451 2.530986 1.422217 5.420200 5.913554 5.679034 0.000000 3.962700 3.220728 3.250904 4.632453 2.524106 1.423244 3.815167 5.746085 5.184976 2.445654 0.000000 5.108277 3.835862 4.426832 2.464728 4.891975 6.310080 4.793855 1.412236 2.821327 7.199806 7.045340 0.000000 4.347174 3.838315 4.869184 2.463283 4.551342 5.986014 4.943088 2.819307 1.411129 7.010486 6.593393 2.442315 0.000000 5.170686 4.350709 5.170535 2.853287 5.260147 6.728821 5.322506 2.449902 2.450887 7.684039 7.413876 1.413756 1.414557 0.000000 4.506369 4.942160 5.201821 6.306674 3.824627 2.461186 6.260797 7.225195 6.982967 1.409923 2.821756 8.545826 8.343501 9.048469 0.000000 5.090535 4.585967 4.441108 6.026650 3.822181 2.463882 4.941115 7.091556 6.589586 2.823460 1.411834 8.418724 7.998315 8.822525 2.443741 0.000000 5.319258 5.302799 5.292863 6.749910 4.335407 2.850508 6.064929 7.744053 7.379800 2.450784 2.449878 9.092787 8.784245 9.561089 1.415335 1.413557 0.000000 4.467734 2.179901 1.102760 3.495355 2.625342 2.625181 2.189150 4.074869 4.601952 3.639170 2.614389 5.451361 5.852537 6.214727 4.397111 3.599455 4.385947 0.000000 4.790070 2.149982 1.108705 2.758766 3.241472 3.902874 2.168841 2.741402 4.084182 4.850790 4.230935 4.048047 5.051544 5.044742 5.840085 5.340125 6.055256 1.771997 0.000000 5.422690 2.827877 2.202577 2.851601 4.033939 4.840112 1.104255 3.243270 3.427844 6.163898 4.701840 4.072183 4.211561 4.497332 7.130715 5.916515 7.031181 3.110565 2.532080 0.000000 6.230385 3.525171 2.196159 4.144350 4.508734 4.818805 1.105261 4.471272 4.976925 6.041003 4.366817 5.508737 5.918678 6.157745 6.729679 5.282959 6.407412 2.524599 2.496794 1.788999 0.000000 5.166243 2.870420 2.206669 3.589026 3.579562 3.900221 1.105399 4.448375 4.046890 5.283637 3.324773 5.488015 5.159955 5.795788 6.021313 4.407762 5.663570 2.561285 3.101173 1.784107 1.788735 0.000000 4.651608 2.748431 2.907180 2.183151 3.860949 5.033002 3.760931 1.096068 3.438018 5.816065 5.778404 2.170879 3.915269 3.437873 7.059327 7.031302 7.598432 3.761407 2.209073 3.481237 4.311826 4.645287 0.000000 2.964772 2.749164 3.967075 2.177355 3.023269 4.263940 4.088260 3.433465 1.094728 5.381684 4.729027 3.916053 2.175000 3.441398 6.607652 6.089692 6.915945 4.708796 4.593345 3.764430 5.187473 3.917330 4.344543 0.000000 2.866970 3.909725 4.645121 4.982287 2.739679 2.176792 5.968868 5.774717 5.672129 1.094790 3.436906 6.983167 6.902396 7.485360 2.176514 3.918187 3.443031 4.206481 5.094335 6.593135 6.646122 5.958941 5.667330 5.481310 0.000000 4.258933 3.046098 2.932977 4.325115 2.732998 2.180949 3.068519 5.477486 4.761169 3.438651 1.095159 6.707167 6.131907 6.990808 3.916554 2.175355 3.440304 2.534417 4.013556 3.920980 3.657066 2.374020 5.612592 4.279519 4.342183 0.000000 6.030183 4.709085 5.113069 3.453065 5.788691 7.161997 5.498538 2.174805 3.917107 7.976820 7.918803 1.095824 3.437782 2.179953 9.307329 9.260369 9.890560 6.105720 4.531162 4.772050 6.067248 6.305213 2.492626 5.011833 7.705964 7.610035 0.000000 4.859261 4.713166 5.783025 3.451670 5.273543 6.650672 5.724465 3.915085 2.173154 7.674501 7.193164 3.437364 1.095810 2.180211 8.977951 8.571927 9.382997 6.733297 6.063446 4.977046 6.714322 5.786692 5.011070 2.499419 7.580328 6.689648 4.346748 0.000000 6.125634 5.446395 6.230185 3.949023 6.336887 7.810244 6.300910 3.443827 3.444310 8.744062 8.494688 2.182154 2.182880 1.095737 10.117379 9.904911 10.646409 7.286651 6.052543 5.404477 7.086913 6.773558 4.342457 4.346882 8.504756 8.048949 2.515479 2.515577 0.000000 5.132419 5.844091 6.144330 7.151530 4.701334 3.450158 7.284252 7.994590 7.842305 2.172119 3.917385 9.293168 9.164997 9.826374 1.095642 3.438014 2.180348 5.337399 6.685223 8.142006 7.731566 7.094697 7.777534 7.494956 2.502395 5.012124 10.008152 9.799623 10.877183 0.000000 6.022118 5.302477 4.973387 6.707412 4.696236 3.452554 5.175906 7.779432 7.208392 3.919051 2.173563 9.084408 8.597043 9.452113 3.439023 1.095700 2.179959 4.144990 5.898998 6.174945 5.376971 4.517648 7.734444 6.664509 5.013714 2.499155 9.931146 9.125734 10.521652 4.347005 0.000000 6.364896 6.380164 6.280712 7.836319 5.431022 3.946125 6.982984 8.814729 8.461546 3.443523 3.443348 10.172694 9.867732 10.652443 2.182952 2.181573 1.095618 5.321321 7.017261 7.985815 7.228596 6.549334 8.632810 7.971658 4.348279 4.345719 10.956291 10.449857 11.738493 2.514739 2.515138 0.000000 C16H15Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:7,3,14,17,12,13,15,16,8,9,10,11,4,6,2,5,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s4;s6;s6;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8908961 0.2406187 0.2097319 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= 9316 NPrTT= 46761 LenC2= 8390 LenP2D= 27269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1077.51667003388 -1077.57789432132 -0.061224287445 -1077.74428287816 -0.166388556841 -1077.32521445873 0.419068419429 -1077.75603236652 -0.430817907787 -1077.80596286157 -0.049930495050 -1077.80668339453 -0.000720532957 -1077.80671613362 -0.000032739090 -1077.80673531722 -0.000019183600 -1077.80678628976 -0.000050972547 -1077.80678591608 0.000000373683 -1077.80678660103 -0.000000684950 -1077.80678669875 -0.000000097717 -1077.80678673573 -0.000000036981 -1077.80678673893 -0.000000003204 -1077.80678673905 -0.000000000116 -1077.80678673904 0.000000000010 -1077.80678673903 0.000000000011 -1077.80678674 18 1.073108674745e+03 -4.930212636982e+03 1.577461222217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 6.16D+02 1.74D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 8.66D+01 2.17D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 4.39D-01 5.90D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.74D-04 1.23D-03. 68 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 3.09D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 3.04D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.18D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.530 2.883 149.963 0.362 -1.932 130.088 487.616 2.156 285.080 -3.218 -1.932 261.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2129.100S 2018-04-21T14:29:10.000+02:00 -100.68853 -9.96052 -9.92907 -9.92583 -9.91976 -9.91439 -9.91360 -9.91319 -9.91234 -9.91144 -9.90755 -9.90725 -9.90699 -9.90675 -9.90612 -9.90520 -9.88857 -9.16748 -6.99299 -6.97999 -6.97917 -0.80180 -0.78091 -0.76410 -0.72811 -0.69224 -0.68080 -0.67659 -0.67395 -0.64111 -0.57732 -0.55835 -0.55245 -0.54269 -0.53316 -0.49323 -0.46767 -0.44584 -0.42811 -0.41895 -0.40539 -0.40190 -0.39728 -0.39536 -0.38059 -0.37516 -0.37084 -0.36216 -0.33818 -0.33407 -0.32708 -0.31932 -0.31750 -0.30755 -0.30459 -0.30043 -0.29256 -0.29012 -0.26071 -0.23562 -0.23348 -0.23197 -0.22484 -0.19467 -0.07278 -0.04496 -0.04160 -0.03691 -0.00493 0.00255 0.07935 0.08629 0.09332 0.09613 0.10590 0.11447 0.12449 0.13007 0.13299 0.13588 0.14340 0.14790 0.14849 0.15829 0.16676 0.17149 0.17871 0.18949 0.19558 0.20132 0.20263 0.21565 0.22026 0.23196 0.23384 0.24643 0.25072 0.25916 0.26275 0.27424 0.28640 0.29480 0.29860 0.30408 0.32269 0.32702 0.32869 0.33392 0.33947 0.35136 0.35261 0.35875 0.36186 0.36332 0.37289 0.38266 0.38515 0.39137 0.39636 0.40077 0.40606 0.41008 0.41948 0.42049 0.42842 0.43759 0.43772 0.45012 0.46253 0.46974 0.47414 0.48091 0.49003 0.50518 0.51651 0.53343 0.54638 0.56750 0.57632 0.58313 0.59681 0.61629 0.61842 0.62711 0.63156 0.63618 0.65314 0.66977 0.67961 0.70303 0.71229 0.73472 0.75222 0.76480 0.82744 0.86177 0.86916 0.88064 0.90769 0.91497 0.91892 0.93752 0.94965 0.96830 0.97295 0.98123 1.01528 1.03976 1.04767 1.09135 1.10160 1.10438 1.11993 1.13226 1.13581 1.14378 1.17522 1.19078 1.20769 1.25206 1.26999 1.27152 1.34224 1.37082 1.38099 1.48498 1.49941 5.91205 5.93572 5.97568 8.83516 22.27602 22.39803 22.48835 22.54700 22.55364 22.56014 22.58645 22.60260 22.64336 22.65049 22.66932 22.68057 22.68450 22.75962 22.77072 22.77847 217.73510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl C C C C 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 -0.059944 0.384158 -0.544619 0.331234 -0.444577 0.448002 -0.684644 -0.400763 -0.370441 -0.364633 -0.391116 -0.235648 -0.226333 -0.241292 -0.227287 -0.234474 -0.238838 0.249994 0.221066 0.238285 0.220761 0.212677 0.228538 0.255655 0.257912 0.245316 0.225342 0.226932 0.228991 0.228961 0.229454 0.231331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl C C C C C C C C C C C C C C C C -0.059944 0.384158 -0.073560 0.331234 -0.444577 0.448002 -0.012922 -0.172225 -0.114786 -0.106720 -0.145799 -0.010306 0.000599 -0.012301 0.001674 -0.005021 -0.007507 0.00000 1.76354696e-01 8.51937963e-01 1.16749755e-01 2.83530271e+02 2.88340508e+00 1.49963100e+02 3.61583086e-01 -1.93167110e+00 1.30088001e+02 -5.7378 -0.0013 -0.0008 0.0011 1.4311 9.4975 34.8496 43.3915 49.1603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8065 43.3412 49.1545 69.3424 93.0791 104.4730 150.5395 181.9281 203.7313 224.4285 248.0184 275.8144 302.2704 340.3090 402.8818 403.5948 436.8378 456.4114 494.0199 545.9664 569.9345 612.7897 616.2900 652.7891 656.0382 698.9794 702.3369 747.7201 770.5063 774.9417 814.3646 843.3217 852.7251 853.7475 919.0615 927.8044 949.7613 976.2690 978.3341 988.2562 988.7270 994.5108 996.8803 1024.2471 1027.6321 1048.9078 1060.7470 1082.8817 1088.9842 1102.7956 1172.9635 1173.1935 1189.8293 1192.2581 1222.6705 1250.2185 1271.4612 1310.9082 1317.1118 1320.3586 1372.3000 1373.6370 1388.3522 1430.1899 1431.5168 1471.6580 1474.0128 1475.3624 1483.2167 1487.4015 1579.9026 1582.2938 1605.4262 1609.1515 1633.2024 2981.4371 2982.4711 3060.7485 3077.1082 3090.0685 3122.9989 3126.6494 3130.6205 3135.6337 3143.2698 3148.7546 3154.0118 3157.1411 3166.6277 3168.8035 4.7976 4.3437 4.0532 4.7857 3.3435 3.8876 4.4129 4.7614 1.2987 4.2036 4.1003 4.0428 3.6779 3.2751 2.8510 2.8419 4.6825 4.0389 4.2481 4.0978 4.4046 6.2288 6.2870 4.7889 5.7772 1.8582 1.6594 2.1484 2.0316 1.6683 1.8317 3.7182 1.2750 1.3158 1.4576 1.4533 2.3623 1.3861 1.3829 5.9997 5.6806 1.3394 1.3277 2.6354 2.1687 2.6110 1.6633 1.6038 1.7309 1.7711 1.0523 1.0529 1.1120 1.1167 3.3018 1.6369 2.2813 1.3824 1.3678 1.3828 6.1070 6.9547 1.1997 2.2768 2.2718 1.2125 1.1340 1.5630 2.0824 1.1249 5.8515 5.8796 6.0590 6.0985 9.5799 1.0657 1.0357 1.0938 1.1002 1.0996 1.0845 1.0847 1.0876 1.0880 1.0927 1.0925 1.0961 1.0963 1.1013 1.1014 0.0034 0.0048 0.0058 0.0136 0.0171 0.0250 0.0589 0.0928 0.0318 0.1247 0.1486 0.1812 0.1980 0.2235 0.2726 0.2727 0.5265 0.4957 0.6109 0.7197 0.8430 1.3781 1.4069 1.2024 1.4649 0.5349 0.4823 0.7077 0.7106 0.5903 0.7157 1.5580 0.5463 0.5651 0.7254 0.7371 1.2555 0.7784 0.7799 3.4524 3.2719 0.7805 0.7774 1.6289 1.3494 1.6925 1.1027 1.1081 1.2094 1.2691 0.8530 0.8538 0.9276 0.9352 2.9082 1.5074 2.1729 1.3997 1.3980 1.4203 6.7760 7.7316 1.3625 2.7438 2.7430 1.5472 1.4516 2.0045 2.6992 1.4663 8.6056 8.6731 9.2009 9.3039 15.0553 5.5814 5.4279 6.0375 6.1379 6.1863 6.2317 6.2478 6.2800 6.3025 6.3608 6.3821 6.4242 6.4383 6.5063 6.5159 0.2219 0.2121 0.0971 0.6247 0.2250 0.3888 0.3337 0.5224 0.0466 1.3004 0.1306 0.6377 0.4050 5.3982 0.3086 0.2012 2.1226 3.4099 11.5590 5.8848 7.2196 0.4465 0.6808 5.1482 15.9357 35.6802 62.9287 46.6861 34.6075 47.6457 7.5878 36.4578 0.7565 1.8596 1.2080 1.4204 3.3679 0.1995 0.1204 0.3336 1.0508 0.0877 0.1177 1.2790 15.4322 4.4674 2.6041 11.5417 5.7851 10.0191 0.0226 0.0339 2.1366 0.6179 20.0495 1.7859 11.7787 1.9301 1.4169 2.6656 0.6015 0.8010 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