Gaussian 09 GINC-KIMIK2025 CBGUSER 000022206 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.5827999999999 0 1 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4845.inp" -scrdir="/scratch/" chk=000022206.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 000022206 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 35 14 14 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 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 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1.7078 1.4517 1.3813 1.0136 1.3567 1.3428 1.3567 1.3427 1.4117 1.4295 1.0135 1.3427 1.3428 1.5331 1.5322 1.5332 1.0963 1.0957 1.0962 1.0922 1.0966 1.0971 1.0966 1.097 1.0923 1.5165 1.0959 1.096 1.0953 1.0954 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 2 2 3 3 3 5 5 5 5 15 15 26 1 1 4 13 13 13 29 29 30 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 25 25 12 14 13 28 28 14 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 5 6 6 15 26 27 26 27 27 4 6 6 29 30 31 30 31 31 123.4435 119.5146 117.0418 114.5167 114.5188 122.8524 116.4755 120.672 113.3681 109.301 109.0815 109.2986 109.7916 109.5639 109.7876 111.0678 111.5372 111.0901 107.8528 107.2404 107.8673 114.5312 111.1893 110.2633 107.6271 105.6676 107.1666 111.1384 110.3071 114.4635 107.2171 107.5845 105.7464 117.8793 117.7878 124.3329 116.725 126.6325 116.6424 110.1445 110.4285 110.4678 108.954 108.8094 107.9814 116.6735 116.6954 126.631 111.076 111.071 110.4423 107.7737 108.1834 108.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 25 25 25 7 7 25 25 12 12 11 11 14 14 11 11 13 13 28 28 12 12 12 28 28 28 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 26 27 15 26 27 3 5 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 -179.9197 -59.8688 60.1758 -0.0198 120.0312 -119.9243 -0.0898 179.9321 -179.992 0.0299 -179.9958 -0.0193 -179.9914 0.0082 -179.9946 0.0289 -179.8878 -0.0295 -0.003 179.9973 -179.8828 0.1176 179.0965 -60.5175 58.8655 -1.0286 119.3574 -121.2596 -0.0079 179.9916 179.8778 0.0196 59.618 179.9643 -59.6557 -59.9959 60.3504 -179.2696 179.3594 -60.2943 60.0857 72.5621 -49.7089 -168.4304 -167.6899 70.0391 -48.6824 -47.1805 -169.4515 71.827 50.169 168.9495 -71.9552 -69.5738 49.2067 168.302 169.779 -71.4405 47.6548 -59.9295 60.0088 -179.9663 178.8003 -61.2614 58.7634 61.2971 -178.7645 -58.7397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 8001 NPrTT= 39702 LenC2= 7275 LenP2D= 23851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.52D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00332 0.00354 0.00547 0.00858 0.01020 0.01370 0.01391 0.01537 0.01943 0.02063 0.02290 0.02391 0.02428 0.02448 0.04199 0.04563 0.04727 0.05437 0.05572 0.05593 0.05606 0.05625 0.05648 0.05671 0.05739 0.05753 0.05854 0.06015 0.09207 0.12682 0.14669 0.15136 0.15403 0.15778 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16015 0.16041 0.16162 0.16535 0.18532 0.21846 0.22094 0.23475 0.24588 0.25000 0.25122 0.25480 0.27694 0.28241 0.29180 0.29999 0.31232 0.31765 0.33889 0.34015 0.34061 0.34080 0.34100 0.34124 0.34141 0.34176 0.34197 0.34303 0.34313 0.34430 0.34567 0.34829 0.39729 0.41151 0.43510 0.45375 0.45417 0.48924 0.50167 0.51594 0.53651 0.55074 0.56503 0.57486 RFO step: Lambda=-1.74524883D-07. 1 2 0.00122809 0.00000094 0.00000052 0.00000004 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 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 3.44681 2.82590 2.57936 1.93376 2.59100 2.58975 2.63819 2.53588 2.57884 2.78180 1.93055 2.62837 2.54065 2.92643 2.93138 2.93138 2.09040 2.08476 2.09039 2.08262 2.08810 2.08866 2.08809 2.08867 2.08261 2.90509 2.09218 2.09164 2.08900 2.08932 2.08511 2.24387 2.06154 1.97778 2.00470 1.98341 2.16648 2.01979 2.09692 1.97276 1.84651 1.92284 1.92277 1.91926 1.91939 1.93136 1.94032 1.91679 1.94039 1.88276 1.89900 1.88274 1.92345 1.93133 1.91845 1.89826 1.89952 1.89218 1.93123 1.91853 1.92341 1.89214 1.89829 1.89957 2.11359 1.99779 2.17180 2.07455 2.18683 2.02180 1.92447 1.90977 1.90746 1.93085 1.93095 1.85911 2.01940 2.01692 2.24686 1.94209 1.94333 1.92071 1.89336 1.88149 1.88069 -3.14041 -1.06672 1.06896 0.00064 2.07433 -2.07318 0.00047 3.14055 -3.14060 -0.00052 3.13897 -0.00095 -3.13913 0.00127 -3.14011 -0.00009 -3.14147 0.00106 -0.00128 3.14139 -3.14143 0.00124 3.11800 -1.03767 0.99187 -0.02510 2.10242 -2.15122 -0.00049 3.13994 -3.14145 -0.00079 1.05917 3.14149 -1.05936 -1.01689 1.06542 -3.13542 3.13522 -1.06564 1.01670 1.07336 -1.02687 -3.11628 3.10200 1.00177 -1.08764 -1.05724 3.12572 1.03630 1.02696 3.11632 -1.07322 -1.00172 1.08765 -3.10190 -3.12559 -1.03622 1.05742 -1.05687 1.05771 -3.14127 3.11132 -1.05728 1.02692 1.05529 -3.11332 -1.02912 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00001 -0.00003 0.00001 0.00000 0.00009 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00004 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00000 -0.00002 0.00001 0.00003 0.00007 -0.00005 0.00002 0.00000 -0.00003 0.00002 -0.00006 0.00002 -0.00003 0.00004 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 -0.00006 0.00004 0.00004 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00012 -0.00002 -0.00010 -0.00005 -0.00003 -0.00002 0.00005 0.00004 0.00001 -0.00002 -0.00003 0.00006 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00015 -0.00019 -0.00012 -0.00003 -0.00008 0.00000 -0.00043 0.00058 -0.00054 0.00047 0.00072 -0.00040 -0.00015 0.00023 -0.00062 0.00043 0.00019 -0.00032 0.00013 -0.00022 0.00012 -0.00023 0.00026 0.00027 0.00025 0.00026 0.00028 0.00026 -0.00012 0.00026 -0.00033 0.00017 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00015 0.00017 0.00015 0.00009 0.00010 0.00009 0.00006 0.00007 0.00006 -0.00009 -0.00007 -0.00007 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00003 0.00007 0.00005 -0.00004 -0.00001 -0.00002 0.00058 0.00009 -0.00002 0.00004 -0.00012 -0.00026 0.00015 -0.00006 -0.00002 0.00000 -0.00003 0.00014 -0.00005 0.00006 -0.00011 -0.00014 0.00005 -0.00001 0.00004 0.00006 0.00000 0.00007 0.00001 0.00005 0.00008 0.00008 0.00008 0.00002 0.00002 0.00005 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00007 0.00004 -0.00025 0.00021 0.00011 0.00009 -0.00002 -0.00022 0.00004 0.00008 0.00003 0.00009 0.00003 0.00010 -0.00007 -0.00011 -0.00004 0.00008 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00011 -0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00015 -0.00002 0.00018 0.00016 0.00024 0.00001 -0.00017 -0.00017 -0.00007 0.00008 0.00009 -0.00017 -0.00009 0.00003 0.00007 -0.00004 0.00006 -0.00003 -0.00056 -0.00047 -0.00060 -0.00014 -0.00005 -0.00018 -0.00030 0.00011 -0.00071 -0.00029 0.00023 -0.00023 0.00031 0.00006 -0.00012 0.00032 0.00021 -0.00025 -0.00013 0.00010 -0.00004 0.00019 -0.00236 -0.00231 -0.00226 -0.00244 -0.00240 -0.00235 0.00001 -0.00024 -0.00036 0.00010 -0.00004 -0.00005 -0.00003 -0.00009 -0.00010 -0.00008 -0.00020 -0.00021 -0.00019 0.00056 0.00052 0.00055 0.00068 0.00064 0.00067 0.00082 0.00078 0.00081 -0.00080 -0.00083 -0.00081 -0.00083 -0.00086 -0.00085 -0.00095 -0.00098 -0.00096 0.00006 -0.00004 0.00000 -0.00023 -0.00033 -0.00030 0.00007 -0.00003 0.00001 0.00046 0.00009 -0.00004 0.00005 -0.00009 -0.00019 0.00010 -0.00004 -0.00002 -0.00003 -0.00001 0.00007 -0.00002 0.00003 -0.00007 -0.00009 0.00005 0.00000 0.00005 0.00005 0.00001 0.00008 0.00001 0.00006 0.00008 0.00010 0.00008 0.00003 0.00003 0.00006 0.00003 0.00004 0.00000 -0.00004 0.00006 0.00005 0.00001 -0.00018 0.00017 0.00009 0.00003 0.00003 -0.00017 0.00001 0.00006 0.00004 0.00007 0.00001 0.00008 -0.00005 -0.00010 -0.00003 0.00006 0.00001 0.00002 -0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00008 -0.00001 -0.00004 -0.00004 0.00004 -0.00001 -0.00003 -0.00003 -0.00004 0.00008 0.00011 0.00021 -0.00001 -0.00012 -0.00012 -0.00006 0.00006 0.00006 -0.00012 -0.00006 0.00005 0.00003 -0.00004 0.00005 -0.00003 -0.00071 -0.00067 -0.00071 -0.00018 -0.00013 -0.00018 -0.00074 0.00069 -0.00125 0.00018 0.00094 -0.00063 0.00016 0.00029 -0.00073 0.00075 0.00040 -0.00057 0.00000 -0.00012 0.00007 -0.00005 -0.00210 -0.00205 -0.00201 -0.00218 -0.00212 -0.00209 -0.00011 0.00002 -0.00070 0.00027 -0.00007 -0.00007 -0.00005 -0.00012 -0.00013 -0.00011 -0.00022 -0.00023 -0.00020 0.00071 0.00068 0.00070 0.00077 0.00075 0.00076 0.00088 0.00086 0.00087 -0.00089 -0.00090 -0.00089 -0.00087 -0.00088 -0.00086 -0.00095 -0.00096 -0.00094 0.00005 -0.00001 0.00001 -0.00020 -0.00026 -0.00024 0.00003 -0.00003 -0.00001 3.44727 2.82599 2.57932 1.93381 2.59090 2.58956 2.63829 2.53584 2.57882 2.78177 1.93054 2.62844 2.54063 2.92646 2.93131 2.93129 2.09045 2.08476 2.09044 2.08267 2.08811 2.08874 2.08811 2.08874 2.08269 2.90519 2.09226 2.09166 2.08903 2.08937 2.08514 2.24391 2.06154 1.97774 2.00476 1.98346 2.16649 2.01960 2.09709 1.97285 1.84654 1.92286 1.92260 1.91927 1.91945 1.93140 1.94040 1.91680 1.94047 1.88271 1.89890 1.88271 1.92351 1.93135 1.91847 1.89824 1.89947 1.89215 1.93123 1.91855 1.92350 1.89213 1.89825 1.89953 2.11364 1.99778 2.17177 2.07452 2.18679 2.02188 1.92458 1.90998 1.90745 1.93073 1.93082 1.85905 2.01946 2.01698 2.24675 1.94203 1.94337 1.92074 1.89332 1.88153 1.88067 -3.14113 -1.06738 1.06824 0.00046 2.07420 -2.07336 -0.00027 3.14124 3.14133 -0.00034 3.13991 -0.00159 -3.13897 0.00156 -3.14084 0.00066 -3.14107 0.00049 -0.00128 3.14127 -3.14136 0.00120 3.11590 -1.03972 0.98986 -0.02728 2.10029 -2.15331 -0.00060 3.13996 3.14104 -0.00052 1.05910 3.14141 -1.05941 -1.01702 1.06529 -3.13553 3.13501 -1.06587 1.01649 1.07407 -1.02618 -3.11559 3.10277 1.00252 -1.08688 -1.05636 3.12657 1.03717 1.02607 3.11542 -1.07411 -1.00259 1.08677 -3.10276 -3.12653 -1.03718 1.05648 -1.05682 1.05770 -3.14126 3.11112 -1.05755 1.02667 1.05532 -3.11335 -1.02913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.005146 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.117810e-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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 15 15 15 14 7 11 25 11 12 11 14 12 13 28 12 14 8 9 10 16 17 18 19 20 21 22 23 24 15 26 27 29 30 31 1.824 1.4954 1.3649 1.0233 1.3711 1.3704 1.3961 1.3419 1.3647 1.4721 1.0216 1.3909 1.3445 1.5486 1.5512 1.5512 1.1062 1.1032 1.1062 1.1021 1.105 1.1053 1.105 1.1053 1.1021 1.5373 1.1071 1.1068 1.1055 1.1056 1.1034 -DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 11 11 11 12 12 13 12 2 2 2 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 2 2 3 3 3 5 5 5 5 15 15 26 1 1 4 13 13 13 29 29 30 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 25 25 12 14 13 28 28 14 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 5 6 6 15 26 27 26 27 27 4 6 6 29 30 31 30 31 31 128.5643 118.1173 113.3184 114.8609 113.6412 124.1303 115.7252 120.1444 113.0307 105.7971 110.1704 110.1667 109.9654 109.9728 110.6589 111.1724 109.824 111.176 107.874 108.8046 107.8732 110.2055 110.6572 109.9189 108.7625 108.8345 108.4139 110.6516 109.9238 110.2036 108.4118 108.7642 108.8376 121.0999 114.4649 124.4352 118.8632 125.2961 115.8407 110.2638 109.4219 109.2894 110.6296 110.635 106.5194 115.703 115.5611 128.7359 111.2737 111.3444 110.0485 108.4815 107.8012 107.7558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 25 25 25 7 7 25 25 12 12 11 11 14 14 11 11 13 13 28 28 12 12 12 28 28 28 14 14 12 12 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 5 5 5 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 12 12 11 11 14 14 12 12 12 12 13 13 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 8 9 10 8 9 10 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 15 26 27 15 26 27 3 5 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 -179.9324 -61.1185 61.2468 0.0364 118.8504 -118.7844 0.0267 179.94 180.0567 -0.03 179.8496 -0.0547 -179.8588 0.0729 -179.9151 -0.0051 -179.9929 0.0606 -0.0735 179.9885 -179.9908 0.0712 178.6481 -59.4543 56.8302 -1.4381 120.4595 -123.2559 -0.0279 179.9055 180.0081 -0.0454 60.686 179.994 -60.6967 -58.2638 61.0442 -179.6465 179.6351 -61.0569 58.2524 61.4991 -58.8351 -178.5498 177.7316 57.3973 -62.3174 -60.5755 179.0903 59.3756 58.8403 178.5521 -61.4911 -57.3942 62.3175 -177.7257 -179.0829 -59.3711 60.5857 -60.5543 60.6025 -179.9816 178.2653 -60.5779 58.838 60.4634 -178.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947304 0.000000 4.388898 2.345537 0.000000 2.603542 2.344386 2.399540 0.000000 4.947684 4.690505 2.345421 4.092783 0.000000 2.603950 4.092821 2.399494 2.399523 2.344346 0.000000 6.294582 1.451659 2.815816 3.705872 4.993685 5.041075 0.000000 7.348507 2.434925 4.317655 4.758509 6.526569 6.434383 1.533083 0.000000 6.701112 2.430876 2.905122 4.262121 4.714605 5.149121 1.532188 2.507722 0.000000 6.708794 2.434952 2.912941 4.269878 4.722316 5.158209 1.533159 2.505006 2.507722 0.000000 3.842127 1.381330 1.356747 1.356720 3.561122 2.711492 2.495115 3.762201 3.019016 3.026510 0.000000 3.820005 3.538328 1.342772 2.681049 1.411734 1.342732 4.157241 5.649998 4.127523 4.136056 2.270626 0.000000 6.269051 4.972087 2.791084 5.014677 1.429541 3.680432 4.851085 6.341323 4.378795 4.384455 4.147173 2.495228 0.000000 1.707848 3.537570 2.681052 1.342711 3.537627 1.342843 4.765624 5.971947 5.111940 5.120823 2.270578 2.244213 4.739150 0.000000 7.335281 6.488450 4.283273 6.406820 2.415937 4.743011 6.313785 7.774298 5.740195 5.755099 5.633063 3.767750 1.516548 5.952107 0.000000 7.375863 2.701776 4.740867 4.858346 6.988661 6.697384 2.181901 1.096341 2.762759 3.470705 4.028467 6.028667 6.902931 6.115438 8.348360 0.000000 8.344092 3.397234 4.969518 5.741606 7.016677 7.228305 2.187252 1.095654 2.772370 2.768136 4.640254 6.311090 6.614595 6.896651 7.957140 1.771705 0.000000 7.377328 2.702336 4.741766 4.860059 6.989717 6.699096 2.182059 1.096180 3.472422 2.759966 4.029725 6.029947 6.903437 6.117379 8.353604 1.765204 1.771738 0.000000 6.434747 2.846956 2.351036 4.194125 3.768066 4.550556 2.220405 3.484660 1.092228 2.719078 2.934130 3.402832 3.343410 4.781311 4.675312 3.821408 3.731553 4.354259 0.000000 6.557740 2.624562 3.329308 4.221496 5.144863 5.276164 2.182832 2.847862 1.096602 3.466626 3.195443 4.438107 4.994661 5.098647 6.336858 2.663831 3.249403 3.834793 1.766607 0.000000 7.794498 3.377036 3.865240 5.342527 5.465501 6.163576 2.171546 2.662841 1.097110 2.850429 4.077631 5.061804 4.879559 6.192159 6.106210 2.966613 2.472938 3.698497 1.744656 1.765326 0.000000 6.575628 2.632186 3.345512 4.238585 5.162271 5.296646 2.183056 2.839880 3.466483 1.096607 3.211144 4.456930 5.007784 5.118540 6.364624 3.828831 3.238556 2.654227 3.714132 4.312467 3.874161 0.000000 7.801169 3.381130 3.868796 5.349168 5.468182 6.169439 2.172882 2.663607 2.847849 1.097010 4.082941 5.066120 4.879420 6.199062 6.115510 3.698529 2.471172 2.970437 3.136951 3.873649 2.757112 1.765824 0.000000 6.435416 2.845893 2.355691 4.195087 3.774750 4.554660 2.220485 3.483127 2.721556 1.092257 2.935690 3.408094 3.350940 4.783812 4.694421 4.353732 3.731138 3.817444 2.475221 3.714010 3.146261 1.766153 1.745509 0.000000 4.967834 1.013567 3.248375 2.492459 5.567958 4.641839 2.141108 2.521800 3.188229 3.191463 2.051450 4.320109 5.951649 3.821558 7.467190 2.532632 3.604129 2.533572 3.760309 3.159079 4.055422 3.164803 4.060407 3.758335 0.000000 6.547008 4.739455 2.789497 5.066247 2.082852 4.049101 4.473255 5.909254 4.257201 3.698258 4.082171 2.812093 1.095918 4.963471 2.140240 6.614365 6.121151 6.371580 3.347365 5.058996 4.679996 4.240882 4.118523 2.612151 5.726085 0.000000 6.540269 4.714414 2.768401 5.049488 2.083363 4.043217 4.444881 5.880853 3.668676 4.231296 4.060890 2.801918 1.095954 4.952706 2.138411 6.345167 6.092359 6.585379 2.582232 4.209116 4.093913 5.039656 4.647134 3.326042 5.701706 1.773053 0.000000 4.958455 5.563334 3.244377 4.633931 1.013550 2.483037 5.971596 7.501923 5.691318 5.698551 4.340151 2.072698 2.132865 3.812486 2.529897 7.935134 8.020162 7.935981 4.737697 6.053344 6.451074 6.070518 6.453507 4.743153 6.385058 2.849067 2.858526 0.000000 7.375217 6.951935 4.710543 6.676785 2.691544 4.854016 6.874436 8.346134 6.147742 6.515902 6.018124 4.041925 2.166646 6.105567 1.095328 8.807980 8.570496 8.990228 5.056621 6.585040 6.551720 7.172584 6.926122 5.493245 7.902624 3.061655 2.495424 2.554750 0.000000 7.383208 6.970710 4.724538 6.691475 2.692106 4.860654 6.894274 8.367652 6.516623 6.184971 6.034330 4.050545 2.166627 6.116258 1.095385 9.005090 8.592239 8.836750 5.487189 7.158481 6.933312 6.638203 6.584776 5.094684 7.922130 2.497310 3.060356 2.544861 1.769778 0.000000 8.312559 6.939573 4.903782 7.171864 3.364936 5.708937 6.539551 7.912547 5.880424 5.893770 6.257040 4.622953 2.158009 6.854740 1.094407 8.531201 7.944531 8.536129 4.847839 6.554353 6.051085 6.578866 6.058847 4.866629 7.945234 2.471324 2.468984 3.606689 1.773591 1.773559 0.000000 0.5346566 0.4060854 0.2438806 -13.99404 -10.01627 -10.01137 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0.25727 0.49433 0.17714 0.51369 0.26137 0.51378 0.26211 0.51287 0.25550 -2.3078 4.1536 -0.0023 4.7517 -89.2978 -99.2573 -98.1122 10.6676 -0.0263 -0.0048 6.2580 -3.7015 -2.5564 10.6676 -0.0263 -0.0048 -48.6354 80.1550 -0.0494 -7.5690 32.0851 -0.1313 -6.8247 10.2982 -0.0491 -0.0352 -2915.8810 -2585.9396 -287.9660 208.1706 -0.5192 159.2156 0.0368 -0.0374 -0.0601 -892.2311 -555.8416 -482.3094 -0.2444 -0.1831 46.5931 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 0 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011976 0.000000 4.535273 2.382500 0.000000 2.692725 2.321722 2.448206 0.000000 5.026398 4.732481 2.354984 4.102301 0.000000 2.692693 4.115417 2.452615 2.422017 2.334836 0.000000 6.460830 1.495402 3.005380 3.771082 5.243356 5.223370 0.000000 7.324825 2.428011 4.474278 4.680414 6.765424 6.515711 1.548599 0.000000 6.992966 2.498446 3.182439 4.422622 5.097407 5.461143 1.551219 2.538686 0.000000 6.995178 2.498388 3.184920 4.423775 5.103672 5.464965 1.551218 2.538800 2.551557 0.000000 3.973888 1.364941 1.371096 1.396071 3.569147 2.752670 2.577624 3.768456 3.171628 3.172512 0.000000 3.964487 3.585148 1.370436 2.738237 1.364663 1.390873 4.370073 5.813473 4.455375 4.459575 2.310395 0.000000 6.413933 5.104231 2.852201 5.100218 1.472065 3.731599 5.192072 6.737572 4.828869 4.835391 4.221434 2.506701 0.000000 1.823973 3.515197 2.711300 1.341929 3.519546 1.344453 4.862494 5.931624 5.325769 5.328141 2.291790 2.281499 4.787292 0.000000 7.449166 6.640048 4.358505 6.489131 2.469385 4.776585 6.692997 8.231231 6.231094 6.252781 5.717795 3.779824 1.537310 5.988738 0.000000 7.267430 2.688533 4.849719 4.725572 7.155228 6.705039 2.204367 1.106190 2.783354 3.512499 4.000516 6.129907 7.235231 6.007621 8.734196 0.000000 8.374087 3.400352 5.184105 5.704299 7.366213 7.387154 2.184945 1.103206 2.784234 2.784480 4.680446 6.551977 7.132307 6.912970 8.562706 1.786011 0.000000 7.269197 2.688678 4.851053 4.726579 7.158566 6.707474 2.204413 1.106189 3.512444 2.783463 4.001224 6.132268 7.238447 6.009356 8.745258 1.798938 1.786001 0.000000 6.644659 2.764919 2.517497 4.239109 4.124533 4.787611 2.191293 3.500195 1.102073 2.801351 2.941801 3.657278 3.785695 4.898875 5.162954 3.788978 3.801565 4.362731 0.000000 6.936663 2.751805 3.684582 4.472727 5.595835 5.683356 2.199228 2.768711 1.104975 3.516888 3.442319 4.855089 5.489820 5.411276 6.869288 2.554131 3.114993 3.792514 1.794133 0.000000 8.080673 3.454966 4.094996 5.492136 5.833184 6.455097 2.190011 2.797799 1.105273 2.788511 4.205735 5.354880 5.318440 6.390355 6.612473 3.149856 2.588209 3.813402 1.795182 1.792809 0.000000 6.940539 2.751686 3.688331 4.474714 5.605725 5.689738 2.199154 2.768744 3.516841 1.104972 3.443751 4.861787 5.499761 5.415339 6.903074 3.792467 3.115217 2.554172 3.817894 4.368850 3.799486 0.000000 8.082604 3.454969 4.096909 5.493087 5.838632 6.458324 2.190077 2.798016 2.788552 1.105278 4.206415 5.358356 5.324320 6.392341 6.632957 3.813639 2.588599 3.149969 3.146461 3.799604 2.568734 1.792787 0.000000 6.646873 2.764753 2.520596 4.240183 4.132369 4.791929 2.191266 3.500258 2.801404 1.102071 2.942638 3.662394 3.794183 4.901355 5.189628 4.362698 3.801777 3.789062 2.599649 3.817921 3.146568 1.794147 1.795219 0.000000 4.906021 1.023302 3.257220 2.371384 5.557639 4.577750 2.173872 2.470139 3.242818 3.242354 2.003994 4.313955 6.058728 3.703102 7.588194 2.475818 3.562350 2.475592 3.673504 3.251446 4.150960 3.250598 4.150659 3.672966 0.000000 6.698408 4.874255 2.838710 5.151834 2.115796 4.101842 4.809741 6.323079 4.668362 4.153904 4.150637 2.821003 1.107135 5.011762 2.188239 6.966864 6.653637 6.733424 3.742570 5.498394 5.062331 4.739432 4.588808 3.063143 5.848406 0.000000 6.683982 4.830058 2.802079 5.121625 2.113898 4.090373 4.760889 6.273818 4.105349 4.622293 4.113171 2.802447 1.106847 4.991893 2.188091 6.684784 6.604100 6.918740 3.015032 4.693665 4.541618 5.454968 5.016730 3.699648 5.805460 1.774186 0.000000 4.987872 5.588796 3.255115 4.618119 1.021602 2.436981 6.212855 7.717306 6.077311 6.083767 4.338836 2.028854 2.172803 3.766544 2.578941 8.069699 8.355980 8.073332 5.100996 6.511383 6.832788 6.521822 6.838504 5.108774 6.342662 2.888537 2.900012 0.000000 7.472064 7.084444 4.780807 6.745742 2.750163 4.881302 7.234159 8.768230 6.632557 6.994088 6.092790 4.054131 2.195115 6.133591 1.105452 9.155686 9.141563 9.343593 5.533593 7.123601 7.067958 7.693038 7.410420 5.969937 7.995989 3.112914 2.550253 2.614753 0.000000 7.484851 7.116158 4.803516 6.769478 2.751683 4.890873 7.268263 8.805500 7.000561 6.691928 6.119302 4.067445 2.196130 6.150046 1.105619 9.367414 9.179530 9.207163 5.967414 7.685168 7.418817 7.199163 7.126226 5.595053 8.028665 2.552193 3.113498 2.601049 1.794239 0.000000 8.448508 7.127188 4.992236 7.277992 3.424448 5.758816 6.953913 8.451051 6.387021 6.408214 6.362263 4.647187 2.178026 6.909841 1.103391 9.005251 8.644280 9.015971 5.349927 7.090007 6.586706 7.122798 6.607296 5.375752 8.118091 2.520410 2.521149 3.663249 1.784736 1.784356 0.000000 0.4987709 0.3855963 0.2293668 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= 184 184 184 184 184 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 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= 8001 NPrTT= 39702 LenC2= 7219 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1085.08566406233 -1085.13898832067 -0.053324258338 -1085.44321867410 -0.304230353426 -1085.44887454706 -0.005655872960 -1085.46989164984 -0.021017102780 -1085.47198563873 -0.002093988888 -1085.47205945351 -0.000073814779 -1085.47207630704 -0.000016853538 -1085.47208086345 -0.000004556411 -1085.47235585802 -0.000274994567 -1085.47235625615 -0.000000398134 -1085.47235617517 0.000000080984 -1085.47235632770 -0.000000152531 -1085.47235633663 -0.000000008928 -1085.47235633712 -0.000000000488 -1085.47235633716 -0.000000000039 -1085.47235633718 -0.000000000024 -1085.47235634 17 1.082110412700e+03 -4.824861453190e+03 1.519511769361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.07969234e-01 1.63414819e+00 -8.95579288e-04 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 17 7 7 7 7 7 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 0.023159479 -0.042022094 0.000063574 0.023444626 -0.016033743 -0.000316267 -0.006050916 0.007172919 -0.000150668 -0.001207103 -0.021507689 0.000122397 -0.010597502 -0.047132097 0.000273336 0.020798701 -0.019806547 0.000080272 0.001628139 0.020918308 -0.000357329 -0.000672650 -0.007632599 0.000377418 -0.007432202 0.012403745 0.013570590 -0.006780081 0.011523454 -0.013079539 -0.030474773 0.009380127 -0.000024750 0.022882040 0.058719602 -0.000126613 -0.005281888 0.014913825 0.000125730 -0.017403945 0.027202089 -0.000211305 0.004963913 0.004476936 -0.000059063 -0.001664561 -0.002823667 0.006690781 -0.000121767 0.004326227 -0.000008306 -0.001629755 -0.002862541 -0.006748321 0.005962879 -0.003130352 -0.004755028 -0.001498677 -0.004352886 0.004437893 -0.006700299 0.003798765 -0.000051212 -0.001632590 -0.004325456 -0.004470233 -0.006650661 0.003807283 0.000199332 0.006031071 -0.002993451 0.004682951 -0.000152501 -0.007801844 -0.000020592 -0.007392262 0.000064674 -0.004598012 -0.007435615 -0.000355833 0.004278457 0.005890841 -0.002644955 -0.000000127 0.003753464 0.000636891 0.006087398 0.003993711 0.000791150 -0.005986317 -0.001729114 0.005289758 -0.000026444 0.058719602 0.012801900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.49283911595 -1085.49285026956 -0.000011153601 -1085.49284998100 0.000000288557 -1085.49285036807 -0.000000387068 -1085.49285037989 -0.000000011821 -1085.49285038324 -0.000000003351 -1085.49285038351 -0.000000000273 -1085.49285038353 -0.000000000022 -1085.49285038353 0.000000000008 -1085.49285038 9 1.081236792057e+03 -4.771258440178e+03 1.493292795725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 V V V V V V V V V V V V V V V 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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0.22363 -0.47840 -0.32236 0.32378 -0.02737 -0.12823 -0.69445 -0.29223 -0.10842 -0.03431 0.10662 2.12279 -0.71538 -0.27627 -0.82569 0.01365 -0.45594 0.26371 -0.00449 -0.07366 -0.03839 0.01133 0.20719 -0.13124 -0.04402 0.21959 0.21494 0.15714 -0.18431 0.00022 0.00471 -0.00525 0.00014 -0.00274 -0.00762 -0.01166 -0.02923 -0.07166 -0.11662 0.00026 -0.00223 -0.02533 0.00725 -0.00316 0.01228 0.01922 0.00989 0.00015 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22399 0.97491 1.00981 1.09533 0.90745 1.79934 1.78637 1.80155 0.22744 0.22854 0.22789 0.88133 0.71450 0.90258 0.88179 0.65025 0.96818 1.15915 0.83110 0.82209 0.74286 0.95474 0.98356 1.17422 0.08989 0.15040 0.47360 1.15962 0.83042 0.87503 0.72888 0.94510 1.07835 0.94734 -0.01102 0.22995 0.34154 1.15970 0.83038 0.88131 0.72898 0.97270 1.04196 0.93404 -0.01488 0.17670 0.31830 1.15911 0.83119 0.82429 0.70279 0.98348 0.95576 1.18414 0.16063 0.06964 0.46075 1.15970 0.83038 0.88262 0.72379 1.12047 0.89258 0.93522 0.28259 -0.12438 0.31785 1.17448 0.81408 0.74057 0.44863 0.81784 0.80276 0.89515 -0.00636 -0.01055 0.01382 1.17425 0.81424 0.72416 0.71688 0.87204 0.91380 0.92404 0.15299 0.23297 0.22194 1.17425 0.81428 0.72471 0.70047 0.94030 0.89977 0.87001 0.22955 0.19369 0.15142 1.17425 0.81428 0.72471 0.70051 0.94042 0.90025 0.86941 0.22999 0.19417 0.15047 1.17442 0.81430 0.78678 0.22040 0.88156 0.87530 0.78070 -0.01950 0.18103 0.18802 1.17442 0.81430 0.78687 0.21665 0.88077 0.87660 0.78310 0.15235 0.01965 0.19126 1.17431 0.81434 0.73499 0.60367 0.90733 0.76084 0.96435 0.09586 0.03701 0.21304 1.17442 0.81426 0.76994 0.50565 0.88585 0.83941 0.79714 0.23412 0.05934 0.22186 1.17422 0.81436 0.72257 0.70045 0.88604 0.90219 0.92744 0.17305 0.19566 0.21817 0.50982 0.26746 0.50977 0.26276 0.50982 0.26748 0.50751 0.23207 0.51037 0.27592 0.51048 0.28341 0.51037 0.27595 0.51048 0.28345 0.50751 0.23176 0.48971 0.17407 0.51262 0.25697 0.51246 0.25643 0.48896 0.17437 0.50917 0.26534 0.50923 0.26630 0.50885 0.25992 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 Cl N N N N N 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 -0.025111 -0.381603 -0.125221 -0.029189 -0.331784 -0.020809 0.309593 -0.747317 -0.698465 -0.698464 0.116991 0.104027 -0.305729 -0.301985 -0.714136 0.222716 0.227473 0.222701 0.260421 0.213710 0.206104 0.213679 0.206073 0.260723 0.336224 0.230413 0.231108 0.336672 0.225485 0.224470 0.231228 0.00000 -1.02997910e+00 2.10232863e+00 1.55281250e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6179 5.3436 0.0039 5.9504 -87.4753 -100.8794 -98.3276 13.6529 -0.0389 -0.0150 8.0855 -5.3186 -2.7668 13.6529 -0.0389 -0.0150 -51.7220 92.0816 0.2975 -11.1313 42.9688 0.0480 -9.3575 10.1375 0.0515 -0.0707 -3186.0620 -2654.7318 -291.4394 189.0516 -0.1082 166.4807 -0.8427 0.6447 -0.6773 -955.1821 -602.8905 -495.4250 -0.6240 0.0224 37.9471 0 -1085.4928504 3.582E-9 3.285E-5 6.0113546,-3.9542722,-2.0570824,10.1505893,-0.0289221,-0.0111789 C01 [X(C9H16Cl1N5)] -1.0299791 2.1023286 0.0015528 @ 0.000003468 -0.000009632 -0.000020286 -0.000003009 -0.000014375 -0.000050440 -0.000020030 0.000058042 -0.000084939 -0.000000078 -0.000020904 -0.000079476 -0.000051984 0.000024083 0.000015401 0.000007130 -0.000054964 -0.000031888 0.000020865 0.000063122 0.000005215 -0.000044451 0.000011356 -0.000002612 -0.000002535 0.000042774 -0.000013201 0.000012764 0.000026441 0.000020440 0.000015620 0.000032014 0.000182399 0.000025383 0.000043491 0.000055511 0.000017322 -0.000038439 0.000006387 0.000026920 -0.000051267 0.000061041 0.000016816 0.000036993 0.000028735 -0.000007443 -0.000011719 0.000005213 0.000009614 -0.000005874 -0.000000154 -0.000006119 -0.000010548 -0.000007623 0.000016374 -0.000016455 0.000004954 0.000011282 -0.000012501 0.000007735 -0.000028428 -0.000020904 -0.000008427 0.000012379 -0.000011488 -0.000008545 -0.000018484 -0.000020085 0.000008863 0.000027813 -0.000007347 -0.000005455 -0.000006489 -0.000009875 -0.000014612 0.000001370 0.000027851 -0.000023606 -0.000024923 -0.000007446 -0.000004924 -0.000006474 -0.000030864 -0.000043203 -0.000004524 -0.000012359 0.000003976 0.000005424 -0.000002094 -0.000004776 -0.000005570 0.000002974 -0.000001705 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000022206 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.5827999999999 0 1 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5370.inp" -scrdir="/scratch/" chk=000022206-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 000022206 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 35 14 14 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 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 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| 0.000257 0.000058 0.072658 0.020753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.061052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.2359839716 190 436 190 61 61 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 0 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011976 0.000000 4.535274 2.382500 0.000000 2.692725 2.321723 2.448206 0.000000 5.026399 4.732481 2.354984 4.102301 0.000000 2.692693 4.115417 2.452616 2.422017 2.334837 0.000000 6.460830 1.495401 3.005380 3.771082 5.243356 5.223370 0.000000 7.324825 2.428011 4.474277 4.680414 6.765423 6.515711 1.548599 0.000000 6.992966 2.498446 3.182439 4.422622 5.097407 5.461143 1.551219 2.538685 0.000000 6.995179 2.498388 3.184920 4.423776 5.103673 5.464966 1.551218 2.538800 2.551556 0.000000 3.973888 1.364941 1.371095 1.396070 3.569147 2.752671 2.577624 3.768456 3.171628 3.172513 0.000000 3.964487 3.585149 1.370436 2.738237 1.364663 1.390873 4.370073 5.813473 4.455376 4.459575 2.310395 0.000000 6.413934 5.104231 2.852202 5.100218 1.472065 3.731599 5.192072 6.737571 4.828869 4.835391 4.221434 2.506701 0.000000 1.823973 3.515197 2.711301 1.341929 3.519547 1.344454 4.862494 5.931625 5.325769 5.328141 2.291790 2.281499 4.787292 0.000000 7.449166 6.640047 4.358505 6.489130 2.469385 4.776584 6.692997 8.231231 6.231094 6.252781 5.717795 3.779824 1.537310 5.988738 0.000000 7.267430 2.688534 4.849718 4.725572 7.155229 6.705039 2.204367 1.106190 2.783354 3.512499 4.000516 6.129907 7.235231 6.007622 8.734196 0.000000 8.374088 3.400352 5.184104 5.704299 7.366213 7.387154 2.184946 1.103207 2.784233 2.784480 4.680446 6.551978 7.132307 6.912971 8.562706 1.786011 0.000000 7.269197 2.688678 4.851052 4.726579 7.158566 6.707474 2.204412 1.106189 3.512443 2.783463 4.001224 6.132269 7.238446 6.009356 8.745257 1.798938 1.786001 0.000000 6.644659 2.764919 2.517498 4.239109 4.124533 4.787611 2.191294 3.500194 1.102073 2.801351 2.941802 3.657279 3.785695 4.898876 5.162954 3.788978 3.801564 4.362731 0.000000 6.936664 2.751805 3.684582 4.472727 5.595835 5.683356 2.199229 2.768711 1.104975 3.516888 3.442319 4.855089 5.489820 5.411277 6.869288 2.554131 3.114994 3.792514 1.794133 0.000000 8.080674 3.454966 4.094996 5.492136 5.833184 6.455097 2.190012 2.797798 1.105273 2.788510 4.205735 5.354880 5.318440 6.390356 6.612473 3.149856 2.588209 3.813402 1.795182 1.792809 0.000000 6.940539 2.751686 3.688330 4.474714 5.605725 5.689738 2.199154 2.768744 3.516840 1.104972 3.443751 4.861787 5.499760 5.415339 6.903074 3.792467 3.115217 2.554172 3.817893 4.368850 3.799485 0.000000 8.082604 3.454969 4.096910 5.493087 5.838633 6.458325 2.190077 2.798016 2.788551 1.105278 4.206416 5.358357 5.324320 6.392341 6.632957 3.813639 2.588598 3.149968 3.146461 3.799604 2.568734 1.792787 0.000000 6.646874 2.764753 2.520596 4.240183 4.132369 4.791929 2.191266 3.500258 2.801404 1.102071 2.942638 3.662394 3.794182 4.901355 5.189628 4.362699 3.801777 3.789061 2.599649 3.817921 3.146568 1.794147 1.795220 0.000000 4.906021 1.023303 3.257220 2.371385 5.557639 4.577750 2.173872 2.470140 3.242818 3.242355 2.003994 4.313956 6.058729 3.703102 7.588194 2.475818 3.562350 2.475592 3.673505 3.251446 4.150960 3.250598 4.150659 3.672967 0.000000 6.698408 4.874255 2.838710 5.151834 2.115796 4.101841 4.809741 6.323079 4.668362 4.153904 4.150637 2.821003 1.107135 5.011762 2.188239 6.966864 6.653637 6.733423 3.742571 5.498394 5.062331 4.739431 4.588809 3.063142 5.848407 0.000000 6.683983 4.830057 2.802080 5.121625 2.113897 4.090373 4.760889 6.273818 4.105349 4.622293 4.113171 2.802447 1.106847 4.991893 2.188092 6.684784 6.604100 6.918739 3.015032 4.693665 4.541618 5.454968 5.016730 3.699647 5.805460 1.774187 0.000000 4.987873 5.588796 3.255115 4.618119 1.021602 2.436981 6.212855 7.717306 6.077311 6.083767 4.338836 2.028854 2.172803 3.766545 2.578940 8.069699 8.355980 8.073331 5.100997 6.511383 6.832788 6.521822 6.838505 5.108774 6.342662 2.888537 2.900012 0.000000 7.472064 7.084444 4.780808 6.745742 2.750162 4.881301 7.234159 8.768230 6.632558 6.994088 6.092790 4.054131 2.195115 6.133591 1.105453 9.155686 9.141563 9.343593 5.533594 7.123601 7.067958 7.693038 7.410420 5.969937 7.995989 3.112914 2.550254 2.614753 0.000000 7.484852 7.116158 4.803517 6.769478 2.751683 4.890873 7.268264 8.805500 7.000562 6.691929 6.119302 4.067445 2.196131 6.150046 1.105618 9.367415 9.179531 9.207163 5.967415 7.685169 7.418818 7.199163 7.126227 5.595053 8.028666 2.552193 3.113499 2.601049 1.794239 0.000000 8.448508 7.127188 4.992237 7.277992 3.424447 5.758816 6.953914 8.451050 6.387021 6.408214 6.362263 4.647187 2.178026 6.909841 1.103391 9.005251 8.644280 9.015971 5.349928 7.090007 6.586706 7.122798 6.607296 5.375752 8.118092 2.520410 2.521149 3.663248 1.784736 1.784356 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31ClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4987709 0.3855963 0.2293668 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= 8001 NPrTT= 39702 LenC2= 7219 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1085.13857559875 -1085.17553404852 -0.036958449769 -1085.45812293583 -0.282588887309 -1085.47128975123 -0.013166815400 -1085.49025878735 -0.018969036115 -1085.49283981194 -0.002581024590 -1085.49296480860 -0.000124996666 -1085.49298656003 -0.000021751428 -1085.49299265085 -0.000006090822 -1085.49288634780 0.000106303051 -1085.49288658885 -0.000000241047 -1085.49288651956 0.000000069284 -1085.49288675470 -0.000000235138 -1085.49288677200 -0.000000017297 -1085.49288677298 -0.000000000981 -1085.49288677309 -0.000000000111 -1085.49288677312 -0.000000000029 -1085.49288677312 -0.000000000005 -1085.49288677 18 1.081236675373e+03 -4.771258163384e+03 1.493292617267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122611. 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= 18145 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= 8.20D-15 1.04D-09 XBig12= 2.99D+02 8.07D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.20D-15 1.04D-09 XBig12= 1.15D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 8.20D-15 1.04D-09 XBig12= 6.42D-01 1.29D-01. 93 vectors produced by pass 3 Test12= 8.20D-15 1.04D-09 XBig12= 6.06D-04 3.13D-03. 53 vectors produced by pass 4 Test12= 8.20D-15 1.04D-09 XBig12= 1.00D-07 3.26D-05. 9 vectors produced by pass 5 Test12= 8.20D-15 1.04D-09 XBig12= 7.44D-12 3.62D-07. 2 vectors produced by pass 6 Test12= 8.20D-15 1.04D-09 XBig12= 3.09D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.718 3.352 177.152 -0.012 0.205 90.472 318.543 -3.767 311.358 -0.127 0.653 140.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.800S 2017-04-25T19:14:56.000+02:00 -100.68993 -14.03393 -14.02991 -14.00277 -14.00236 -14.00116 -10.01559 -10.01536 -10.01497 -9.96312 -9.94570 -9.90637 -9.89969 -9.88526 -9.88524 -9.16901 -6.99484 -6.98158 -6.98014 -0.95732 -0.89343 -0.86973 -0.82110 -0.80645 -0.75021 -0.72768 -0.70199 -0.63503 -0.62255 -0.60738 -0.60326 -0.57366 -0.53110 -0.51649 -0.49437 -0.45106 -0.43465 -0.43417 -0.42172 -0.41467 -0.40132 -0.39055 -0.38579 -0.35857 -0.35341 -0.34946 -0.34532 -0.34427 -0.33762 -0.32738 -0.32292 -0.31344 -0.31212 -0.30052 -0.29605 -0.25817 -0.24771 -0.21850 -0.21693 -0.21607 -0.20601 -0.05513 -0.04519 -0.00250 0.05934 0.06861 0.07142 0.07582 0.08217 0.10096 0.10661 0.11109 0.11464 0.11800 0.12137 0.14784 0.15036 0.15481 0.15671 0.15739 0.16731 0.17462 0.17826 0.18345 0.18751 0.19711 0.20317 0.20390 0.21291 0.22975 0.23713 0.24651 0.25989 0.26025 0.26676 0.26891 0.28224 0.28651 0.29282 0.29645 0.30262 0.31229 0.31748 0.33079 0.34722 0.35019 0.36699 0.37023 0.37563 0.37577 0.38930 0.39184 0.41416 0.41467 0.42240 0.42995 0.44874 0.49336 0.49574 0.50159 0.51115 0.55021 0.55302 0.59013 0.59072 0.59357 0.61469 0.64798 0.64953 0.67462 0.70033 0.71166 0.72065 0.72342 0.73201 0.76057 0.77671 0.80353 0.82587 0.83318 0.84733 0.87011 0.87130 0.93820 0.93923 0.95493 0.96923 0.99995 1.02625 1.04573 1.05419 1.06399 1.07102 1.08144 1.08896 1.11193 1.12982 1.13529 1.15149 1.18200 1.21260 1.22313 1.25164 1.25389 1.27482 1.29458 1.34054 1.37197 1.44008 1.49516 1.57321 5.88969 5.91208 5.92052 8.83955 22.39086 22.44457 22.44760 22.51006 22.52077 22.61172 22.62659 22.62932 22.64677 31.46817 31.48338 31.51504 31.54827 31.57122 217.74353 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 Cl N N N N N 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 -0.025172 -0.381645 -0.125256 -0.029111 -0.331849 -0.020687 0.309129 -0.747312 -0.698164 -0.698163 0.117101 0.104071 -0.305727 -0.302040 -0.714161 0.222734 0.227468 0.222724 0.260367 0.213662 0.206079 0.213634 0.206046 0.260668 0.336242 0.230405 0.231094 0.336657 0.225495 0.224477 0.231233 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 Cl N N N N N C C C C C C C C C -0.025172 -0.045403 -0.125256 -0.029111 0.004808 -0.020687 0.309129 -0.074386 -0.018057 -0.017815 0.117101 0.104071 0.155772 -0.302040 -0.032955 0.00000 1.55174652e+00 1.75299209e+00 -2.69618802e-04 1.85717802e+02 3.35205767e+00 1.77151662e+02 -1.16226255e-02 2.05105460e-01 9.04718632e+01 -6.9370 -5.3365 -4.6475 -0.0012 0.0012 0.0015 25.8200 42.2004 68.4921 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 25.5222 42.1637 68.4448 74.4056 89.4379 132.0271 171.5847 181.9921 192.3106 203.3661 204.1009 246.8324 259.0843 266.0032 279.5457 304.9459 324.0053 339.0471 377.6742 411.1268 457.6496 479.8476 515.0623 548.8574 582.3123 642.4459 645.5175 689.6271 703.9996 754.5324 789.7362 796.1917 829.1208 884.5860 915.9148 916.7441 925.6723 954.2818 973.3169 1029.5098 1036.6506 1041.8852 1092.5854 1145.3434 1149.7534 1182.9909 1210.6789 1227.9774 1234.6771 1259.0255 1261.1509 1330.6386 1369.0940 1372.4367 1377.4787 1381.4225 1399.2941 1401.2264 1449.0401 1466.1566 1471.9086 1472.0017 1476.2604 1478.3296 1484.0947 1486.0250 1495.7289 1502.5220 1513.9844 1538.7761 1590.1996 2978.1684 2984.4236 2985.8019 2987.1356 2988.8090 3028.0996 3071.1211 3080.0955 3082.1272 3084.0049 3096.2111 3096.4495 3102.3683 3106.1367 3534.8941 3561.7169 2.3275 2.9270 3.7393 3.5001 3.0037 4.7594 7.0116 1.1683 3.7112 2.7667 4.7773 1.1331 1.0578 1.4372 2.3073 6.2059 3.2749 2.4087 2.9722 4.5765 3.0458 4.1679 4.0042 1.1518 1.1712 7.9290 7.3229 5.7287 10.6152 4.1951 7.6336 1.1610 4.3904 8.4224 1.6945 2.0092 1.6433 1.2013 2.8188 2.2718 1.3908 2.1336 3.2421 1.5191 3.8308 3.4289 3.7208 2.5760 3.0270 1.1077 3.9964 1.7104 2.6899 1.2055 1.2663 1.9810 1.2347 1.2424 1.0465 1.0806 1.0820 1.0850 1.2833 1.0405 1.0527 1.3917 1.1143 1.1449 2.2284 8.4433 7.3355 1.0363 1.0351 1.0557 1.0398 1.0363 1.1038 1.1005 1.1001 1.1012 1.0996 1.0984 1.0984 1.1002 1.0996 1.0763 1.0773 0.0009 0.0031 0.0103 0.0114 0.0142 0.0489 0.1216 0.0228 0.0809 0.0674 0.1173 0.0407 0.0418 0.0599 0.1062 0.3400 0.2026 0.1631 0.2498 0.4558 0.3759 0.5654 0.6259 0.2044 0.2340 1.9282 1.7978 1.6052 3.0997 1.4072 2.8051 0.4336 1.7782 3.8830 0.8376 0.9949 0.8296 0.6446 1.5734 1.4187 0.8806 1.3646 2.2803 1.1741 2.9837 2.8273 3.2133 2.2887 2.7187 1.0345 3.7450 1.7843 2.9706 1.3378 1.4157 2.2274 1.4244 1.4373 1.2947 1.3687 1.3812 1.3852 1.6479 1.3398 1.3661 1.8107 1.4688 1.5229 3.0094 11.7791 10.9290 5.4153 5.4322 5.5451 5.4667 5.4541 5.9630 6.1157 6.1490 6.1633 6.1618 6.2040 6.2048 6.2390 6.2507 7.9239 8.0521 0.0313 0.0363 0.9879 0.3047 1.7795 0.1828 1.0494 0.5678 3.2780 1.4216 2.1996 0.0327 0.1930 0.4274 0.5076 15.8596 2.3259 0.4445 4.6024 2.3355 0.8758 3.0650 3.8434 107.5969 46.3070 1.8786 18.8716 10.0977 0.1005 9.1404 35.9879 0.7449 49.2455 17.5195 0.2652 2.1625 7.4135 0.3182 41.1391 6.0507 0.0107 1.2350 0.8895 1.9621 125.6995 26.5864 58.2810 181.7099 20.5317 0.1670 8.3909 194.5112 222.9011 30.9805 26.0885 61.4455 27.4966 52.1314 0.3890 20.4944 17.8486 19.0272 129.1622 13.7171 8.0008 78.0390 92.5898 16.1097 51.9327 1342.0732 333.1138 23.6621 33.9125 25.0973 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