Gaussian 09 GINC-KIMIK2026 CBGUSER 000048655 EM64L-G09RevD.01 12-May-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 166.11249999999995 1 1 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10173.inp" -scrdir="/scratch/" chk=000048655.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 000048655 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 10 13 11 26 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 23 11 24 12 12 25 27 28 29 1.3613 1.4267 1.3614 0.9726 1.5307 1.526 1.526 1.5273 1.3546 1.3546 1.0948 1.0948 1.0934 1.0948 1.0934 1.0948 1.095 1.0961 1.095 1.3948 1.081 1.3948 1.0836 1.3949 1.3948 1.085 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 4 5 5 6 3 3 8 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 10 4 4 11 1 1 8 2 2 9 10 10 11 1 1 1 27 27 28 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 26 5 6 7 6 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 8 12 12 9 12 12 11 25 25 27 28 29 28 29 29 117.0638 109.106 108.7474 108.7667 112.2142 110.85 108.1529 108.1239 116.9045 116.9065 126.189 108.6974 108.0558 110.0252 110.0382 111.0603 108.9131 108.6919 109.9795 108.0595 111.0176 110.0653 108.977 109.6773 107.6715 109.653 108.2224 113.1935 108.256 116.9062 126.6369 116.4568 116.9047 124.168 118.9272 120.0042 119.9959 119.9999 119.9978 119.9992 120.003 119.9972 123.0491 116.9537 111.5785 111.5846 107.1455 112.3361 106.9137 106.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 26 26 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 23 23 4 4 24 24 1 1 8 8 2 2 9 9 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 13 13 13 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 12 27 28 29 9 12 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 1 12 1 12 2 12 2 12 11 25 11 25 10 25 10 25 179.9907 0.0097 63.2887 -63.2928 179.9953 179.9697 0.0616 -120.004 60.0036 119.1795 -60.8129 -0.4006 179.607 56.0152 175.4084 -65.7966 175.5408 -65.0659 53.729 -66.0881 53.3052 172.1001 -56.2568 65.4704 -175.6815 -175.7709 -54.0437 64.8044 65.8404 -172.4324 -53.5842 62.6305 -179.8224 -62.2485 -177.4194 -59.8723 57.7016 -57.3244 60.2227 177.7966 -179.987 -0.0259 0.0046 179.9657 -179.9992 0.0861 0.0092 -179.9055 -179.995 -0.0139 0.0399 -179.979 -179.9218 -0.0137 -0.0024 179.9057 179.9905 -0.0277 0.0095 179.9912 179.9129 -0.07 0.0047 -179.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5740 LenP2D= 19584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.35D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00255 0.00678 0.01338 0.01921 0.02157 0.02158 0.02165 0.02166 0.02202 0.02204 0.02254 0.02426 0.02532 0.02668 0.05001 0.05089 0.05527 0.05753 0.05795 0.05844 0.05876 0.05975 0.06479 0.09637 0.10786 0.12760 0.14967 0.15404 0.15716 0.15960 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16049 0.16081 0.16498 0.16850 0.17031 0.20627 0.22924 0.23513 0.24615 0.24927 0.26566 0.28708 0.29820 0.29921 0.30104 0.33864 0.34028 0.34139 0.34207 0.34213 0.34247 0.34260 0.34263 0.34269 0.34277 0.34358 0.34556 0.35135 0.35362 0.35568 0.38245 0.38734 0.43083 0.43561 0.46155 0.46656 0.50794 0.52824 0.53111 0.54222 0.55512 RFO step: Lambda=-1.43171271D-08. 1 2 0.00014952 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.61624 2.78750 2.62722 1.86989 2.89454 2.90365 2.90364 2.88820 2.64886 2.66460 2.07844 2.08092 2.07472 2.07845 2.07473 2.08093 2.07718 2.07939 2.07717 2.69086 2.06038 2.67095 2.06469 2.67242 2.67679 2.06852 2.08936 2.08936 2.07516 2.07288 1.97174 1.91053 1.91037 1.96813 1.91512 1.87942 1.87955 2.10114 2.04639 2.13565 1.89291 1.89771 1.91084 1.92997 1.91111 1.92094 1.89288 1.91073 1.89778 1.91112 1.92993 1.92105 1.91185 1.88439 1.91179 1.91359 1.92801 1.91366 2.06629 2.17758 2.03932 2.06105 2.17193 2.05020 1.99206 2.17993 2.11120 2.01214 2.15016 2.12089 2.07129 2.11306 2.09884 1.93411 1.93412 1.82867 1.93027 1.91710 1.91711 -3.14152 0.00009 1.07494 -1.07484 -3.14155 -3.14151 0.00009 -2.09313 1.04871 2.09039 -1.05095 -0.00140 3.14045 1.03970 3.13924 -1.04471 3.13646 -1.04719 1.05204 -1.10563 0.99390 3.09314 -1.03943 1.04490 -3.13895 -3.13629 -1.05195 1.04739 1.10588 -3.09296 -0.99363 1.05903 -3.14121 -1.05821 -3.11457 -1.03162 1.05137 -1.05044 1.03251 3.11550 -3.14141 0.00025 -0.00009 3.14158 3.14146 -0.00026 0.00013 3.14159 -3.14156 0.00002 -0.00003 3.14155 3.14150 -0.00011 0.00003 -3.14158 3.14158 -0.00002 0.00000 3.14159 -3.14156 0.00003 0.00004 -3.14155 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00001 0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00002 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00004 0.00005 0.00007 0.00008 0.00005 0.00007 0.00007 0.00008 0.00008 0.00002 0.00003 0.00002 0.00005 0.00006 0.00006 -0.00011 -0.00012 -0.00012 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 0.00003 0.00004 0.00005 0.00002 0.00003 0.00004 0.00004 0.00005 0.00007 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00006 -0.00009 -0.00005 -0.00004 0.00004 0.00008 0.00007 -0.00005 0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00007 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 0.00007 -0.00002 -0.00004 0.00006 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00005 -0.00009 -0.00002 -0.00002 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00009 0.00003 -0.00005 0.00000 -0.00008 0.00015 0.00015 0.00010 0.00006 0.00005 0.00001 0.00021 0.00020 0.00016 -0.00021 -0.00015 -0.00020 -0.00010 -0.00003 -0.00009 -0.00025 -0.00019 -0.00024 0.00019 0.00018 0.00017 0.00011 0.00010 0.00009 0.00023 0.00022 0.00021 -0.00005 -0.00006 0.00003 0.00002 0.00005 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00007 0.00003 0.00007 -0.00001 0.00000 0.00004 0.00005 0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00007 -0.00011 -0.00008 -0.00002 0.00004 0.00009 0.00009 -0.00001 -0.00003 0.00004 -0.00004 -0.00001 0.00000 0.00003 0.00006 -0.00003 -0.00004 0.00001 -0.00001 0.00006 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00009 -0.00003 -0.00005 0.00008 -0.00005 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00004 0.00009 0.00003 0.00005 -0.00001 0.00023 0.00023 0.00018 0.00008 0.00008 0.00003 0.00026 0.00026 0.00021 -0.00032 -0.00027 -0.00033 -0.00016 -0.00011 -0.00016 -0.00034 -0.00029 -0.00035 0.00021 0.00021 0.00022 0.00012 0.00012 0.00013 0.00027 0.00027 0.00028 -0.00004 -0.00005 0.00003 0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 2.61616 2.78752 2.62715 1.86992 2.89461 2.90365 2.90363 2.88824 2.64891 2.66464 2.07842 2.08094 2.07472 2.07843 2.07473 2.08095 2.07717 2.07939 2.07717 2.69091 2.06039 2.67096 2.06469 2.67240 2.67681 2.06854 2.08937 2.08937 2.07517 2.07288 1.97180 1.91041 1.91028 1.96811 1.91516 1.87951 1.87963 2.10113 2.04636 2.13570 1.89287 1.89770 1.91084 1.92999 1.91117 1.92091 1.89284 1.91073 1.89777 1.91118 1.92996 1.92100 1.91186 1.88441 1.91179 1.91358 1.92800 1.91366 2.06624 2.17753 2.03941 2.06102 2.17188 2.05028 1.99201 2.17997 2.11121 2.01211 2.15019 2.12088 2.07132 2.11308 2.09878 1.93411 1.93411 1.82868 1.93028 1.91710 1.91710 -3.14152 0.00008 1.07497 -1.07483 -3.14153 -3.14153 0.00007 -2.09311 1.04867 2.09049 -1.05092 -0.00134 3.14044 1.03993 3.13946 -1.04453 3.13654 -1.04711 1.05208 -1.10537 0.99416 3.09335 -1.03975 1.04463 -3.13927 -3.13644 -1.05206 1.04722 1.10554 -3.09325 -0.99398 1.05924 -3.14099 -1.05799 -3.11445 -1.03150 1.05150 -1.05017 1.03278 3.11578 -3.14145 0.00021 -0.00006 -3.14158 3.14150 -0.00021 0.00010 3.14157 -3.14157 0.00001 -0.00004 3.14154 3.14150 -0.00010 0.00002 -3.14158 3.14157 -0.00001 -0.00001 -3.14159 -3.14155 0.00003 0.00005 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.000682 0.000150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.781596e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 10 13 11 26 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 23 11 24 12 12 25 27 28 29 1.3845 1.4751 1.3903 0.9895 1.5317 1.5365 1.5365 1.5284 1.4017 1.41 1.0999 1.1012 1.0979 1.0999 1.0979 1.1012 1.0992 1.1004 1.0992 1.4239 1.0903 1.4134 1.0926 1.4142 1.4165 1.0946 1.1056 1.1056 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 4 4 4 5 5 6 3 3 8 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 10 4 4 11 1 1 8 2 2 9 10 10 11 1 1 1 27 27 28 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 26 5 6 7 6 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 8 12 12 9 12 12 11 25 25 27 28 29 28 29 29 118.7671 112.9721 109.465 109.456 112.7654 109.728 107.6829 107.6901 120.3864 117.2497 122.3639 108.456 108.7311 109.4833 110.5789 109.4987 110.0619 108.454 109.4766 108.7351 109.4992 110.5769 110.0678 109.541 107.9678 109.5375 109.6409 110.467 109.6447 118.3895 124.7661 116.8445 118.0896 124.4427 117.4678 114.1366 124.9006 120.9628 115.2869 123.1952 121.5179 118.6763 121.0692 120.2545 110.8166 110.8166 104.7753 110.5961 109.8418 109.8422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 26 26 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 23 23 4 4 24 24 1 1 8 8 2 2 9 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 13 13 13 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 12 27 28 29 9 12 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 1 12 1 12 2 12 2 12 11 25 11 25 10 25 10 -179.9956 0.0052 61.5896 -61.5839 -179.9974 -179.9955 0.0052 -119.9278 60.0868 119.7707 -60.2147 -0.08 179.9346 59.5705 179.8651 -59.8576 179.7058 -59.9996 60.2777 -63.3481 56.9465 177.2237 -59.5551 59.8686 -179.8484 -179.6959 -60.2722 60.0108 63.3625 -177.2137 -56.9308 60.678 -179.9779 -60.6311 -178.4518 -59.1076 60.2391 -60.1859 59.1583 178.5051 -179.9895 0.0145 -0.0049 -180.0009 179.9925 -0.0151 0.0074 179.9998 -179.9982 0.001 -0.0019 179.9973 179.9945 -0.0061 0.0017 -179.999 179.9994 -0.0009 0.0002 -180.0 -179.9983 0.0019 0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773823 0.000000 4.847552 4.847558 0.000000 3.595162 3.595162 1.530711 0.000000 5.780642 5.149870 1.525961 2.484567 0.000000 5.773456 5.157774 1.526033 2.484924 2.512963 0.000000 4.894295 6.119917 1.527266 2.538372 2.472504 2.472110 0.000000 2.386957 4.151017 2.460602 1.354603 3.497364 3.491439 2.728885 0.000000 4.150969 2.386960 2.460606 1.354574 2.956446 2.964112 3.778687 2.415920 0.000000 1.361303 3.658810 3.738992 2.343161 4.639606 4.635141 4.121037 1.394791 2.789666 0.000000 3.658689 1.361397 3.738978 2.343118 4.246656 4.252174 4.880007 2.789621 1.394791 2.415920 0.000000 2.386928 2.387012 4.235936 2.705225 4.942404 4.942732 5.016706 2.415917 2.415919 1.394872 1.394831 0.000000 1.426717 4.911874 6.099868 4.719404 6.958274 6.952565 6.286177 3.670846 4.965339 2.378233 4.103090 2.708504 0.000000 5.448769 5.237440 2.144335 2.666006 1.094777 3.451756 2.738042 3.385114 3.211401 4.420100 4.288354 4.796117 6.596912 0.000000 6.669923 6.191955 2.136083 3.427710 1.094836 2.768804 2.620139 4.353950 3.980450 5.594315 5.308726 5.992453 7.912760 1.794044 0.000000 6.200589 4.633150 2.160284 2.767448 1.093417 2.706755 3.429482 3.991007 2.707882 4.944262 3.981126 4.940282 7.245751 1.804000 1.780527 0.000000 5.437108 5.254370 2.144335 2.668339 3.451835 1.094788 2.735317 3.375746 3.226441 4.413942 4.300965 4.799481 6.588471 4.264428 3.766539 3.696779 0.000000 6.189781 4.637347 2.159747 2.764402 2.708448 1.093389 3.429157 3.982414 2.712014 4.935847 3.982286 4.935849 7.235728 3.696580 3.077325 2.441576 1.803525 0.000000 6.665249 6.197354 2.136186 3.428157 2.766653 1.094825 2.621935 4.350411 3.985248 5.591646 5.312558 5.992988 7.909078 3.765893 2.571339 3.070703 1.794341 1.781205 0.000000 4.608349 6.305868 2.158180 2.802121 3.431625 2.678054 1.094979 2.686123 4.073408 3.989432 5.029253 4.995536 6.001870 3.740388 3.627115 4.276668 2.482953 3.716413 2.908748 0.000000 5.983822 6.962502 2.133119 3.464959 2.669672 2.672163 1.096062 3.815582 4.579394 5.209870 5.792650 6.053222 7.380307 3.089237 2.346709 3.633256 3.089955 3.636597 2.351725 1.775086 0.000000 4.608523 6.298279 2.157893 2.798685 2.681317 3.431316 1.095010 2.686074 4.067012 3.987472 5.022434 4.990515 6.000505 2.488958 2.910327 3.720090 3.736601 4.276487 3.629994 1.828239 1.775487 0.000000 2.565843 5.230394 2.737938 2.179729 3.821055 3.810709 2.365521 1.081015 3.417817 2.111290 3.869147 3.370275 3.984371 3.648203 4.485851 4.539832 3.629611 4.528518 4.478977 2.152192 3.438474 2.158647 0.000000 5.234410 2.609786 2.696843 2.158182 2.842170 2.854782 4.192077 3.404907 1.083593 3.873121 2.140496 3.390468 6.014805 3.321247 3.766380 2.226636 3.342768 2.239214 3.773960 4.604166 4.791232 4.597528 4.332327 0.000000 2.680723 2.576028 5.319682 3.789097 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-0.00684 -0.00107 -0.00147 0.00658 -0.01704 0.02868 -0.00460 0.00002 -0.01490 0.01957 -0.01506 0.00212 -0.00012 -0.00009 -0.01682 -0.00839 0.00045 -0.00819 -0.00008 -0.00014 0.09852 -0.07826 0.06778 -0.00003 -0.07707 0.00007 0.11291 -0.00002 0.00004 -0.00009 -0.00002 0.00255 -0.07546 0.05926 -0.04602 -0.00082 -0.02706 0.04594 -0.06988 0.00040 0.06061 -0.43332 -0.14126 0.01493 -0.03597 -0.49793 -0.07052 0.01572 -0.27632 0.85422 1.41040 -0.02860 0.03731 0.09665 -0.20765 -0.20805 -0.58494 -0.01163 -0.00271 -0.00556 0.00090 0.07463 -0.00232 -0.26960 -0.08092 0.35311 -0.00775 0.35670 0.32118 -0.32496 -0.94473 0.00385 0.08764 -0.42088 -0.90896 -0.02275 0.82011 -1.35218 0.02538 -0.16565 0.01086 -0.23738 -1.26203 0.21804 -0.06476 -1.24757 0.23848 -0.18385 -0.08484 0.35546 0.07190 -0.62746 0.00695 0.13445 -0.00844 0.92364 -0.15707 0.00046 0.04614 0.09670 -0.22072 -1.55048 0.02115 0.54810 0.20166 -0.67431 0.16961 0.28337 -0.17652 0.32244 -0.00817 1.40066 -0.00063 1.08338 -0.77911 -0.00948 -0.28218 -0.01151 -0.88210 -0.35261 -0.07466 2.19506 0.33474 0.10931 1.36294 0.22105 -0.31192 0.11313 0.60206 -0.06105 -0.00434 -0.08904 0.00402 -0.01939 -0.07867 -0.02548 0.06587 -0.03256 -0.07183 -0.01759 0.01221 -0.02738 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13223 0.85944 0.94212 0.88328 0.99027 1.18032 1.29724 0.12234 0.35640 0.46057 1.13225 0.85946 0.95001 0.88626 1.08108 1.09379 1.30510 0.25903 0.31425 0.50728 1.15945 0.83077 0.82442 0.83617 1.00322 0.99608 0.99342 0.22790 0.18679 0.17688 1.17436 0.81384 0.76611 0.25973 0.75321 0.97525 0.87207 -0.27171 -0.33904 0.23388 1.17429 0.81418 0.74054 0.71276 0.93240 0.95272 0.79140 0.17672 0.17426 0.09522 1.17429 0.81418 0.74054 0.71300 0.93308 0.95520 0.78817 0.17679 0.17661 0.09290 1.17429 0.81418 0.73926 0.72478 0.97764 0.70792 0.99179 0.23143 0.04031 0.20795 1.17413 0.81400 0.73878 0.56301 0.91308 0.95860 0.84357 0.08857 0.21868 0.25064 1.17412 0.81408 0.74042 0.50452 0.92852 0.93217 0.85650 0.28616 0.07189 0.23672 1.17439 0.81384 0.77908 0.27502 0.89201 0.87140 0.80133 -0.10063 -0.06527 0.17363 1.17439 0.81384 0.77764 0.30016 0.96138 0.80553 0.79340 -0.12104 0.01864 0.17580 1.17417 0.81402 0.73896 0.56253 0.93704 0.91092 0.84848 0.13560 0.22397 0.29568 1.17426 0.81429 0.74934 0.69247 0.71084 0.98198 0.98042 0.06006 0.22864 0.17083 0.50807 0.20831 0.51102 0.22890 0.51069 0.21298 0.50810 0.20862 0.51068 0.21253 0.51101 0.22883 0.50908 0.20961 0.51052 0.21750 0.50900 0.20922 0.51285 0.18717 0.51213 0.20894 0.51508 0.21582 0.48851 0.13260 0.51487 0.24922 0.51490 0.24912 0.51215 0.21048 -4.7830 -1.1581 0.0018 4.9212 -20.4890 -69.5841 -73.3333 8.2856 0.0018 -0.0014 33.9798 -15.1153 -18.8645 8.2856 0.0018 -0.0014 14.9482 -5.3964 0.0204 3.6613 -1.9677 -0.0184 -11.4258 -0.8609 -0.0068 0.0140 -1666.8149 -961.9447 -223.5511 5.9986 0.1702 61.7746 0.0584 -0.1194 -0.0563 -411.8902 -391.0392 -203.6083 0.0056 0.0793 -0.3992 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 0 166.11249999999995 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943541 0.000000 4.902638 4.879168 0.000000 3.645539 3.659269 1.531727 0.000000 5.852061 5.173351 1.536547 2.505141 0.000000 5.850416 5.174504 1.536538 2.504994 2.513133 0.000000 4.965395 6.182945 1.528371 2.548309 2.474581 2.474686 0.000000 2.357241 4.214485 2.546189 1.401718 3.589796 3.588499 2.839236 0.000000 4.214382 2.368389 2.512414 1.410044 3.015231 3.016210 3.841466 2.463543 0.000000 1.384455 3.733366 3.842948 2.427024 4.749522 4.748387 4.262576 1.423944 2.834211 0.000000 3.739656 1.390264 3.810008 2.421306 4.325884 4.326410 4.968988 2.826582 1.413407 2.434928 0.000000 2.481340 2.468937 4.349405 2.818055 5.061662 5.061279 5.159082 2.469733 2.469293 1.414184 1.416494 0.000000 1.475084 5.253739 6.255561 4.885904 7.137965 7.136423 6.426758 3.726289 5.158526 2.461340 4.321142 2.906525 0.000000 5.542842 5.342501 2.154226 2.717474 1.099861 3.460438 2.713599 3.489521 3.321353 4.562143 4.426623 4.965794 6.799245 0.000000 6.775921 6.187366 2.158763 3.456606 1.101175 2.733786 2.663578 4.483109 4.026007 5.736231 5.379868 6.123536 8.115463 1.809338 0.000000 6.196930 4.557808 2.166024 2.734782 1.097893 2.746260 3.435842 4.008683 2.688204 4.958912 3.970523 4.958787 7.359452 1.794763 1.802052 0.000000 5.539783 5.344231 2.154197 2.717136 3.460428 1.099866 2.713826 3.487157 3.322718 4.560009 4.427334 4.964975 6.796370 4.283458 3.734363 3.744477 0.000000 6.195359 4.559092 2.165933 2.734591 2.746112 1.097897 3.435867 4.007487 2.689248 4.957802 3.971066 4.958374 7.357946 3.744381 3.086762 2.521222 1.794777 0.000000 6.774486 6.188404 2.158812 3.456538 2.733941 1.101182 2.663645 4.482072 4.026811 5.735297 5.380348 6.123248 8.114096 3.734458 2.491478 3.087085 1.809325 1.802127 0.000000 4.650433 6.369718 2.160553 2.797998 3.439573 2.700294 1.099194 2.763505 4.125065 4.107513 5.104120 5.118569 6.102623 3.722132 3.672721 4.288073 2.473469 3.719349 2.998101 0.000000 6.059531 7.010402 2.141100 3.478704 2.667458 2.668028 1.100365 3.930170 4.642141 5.354086 5.880386 6.195726 7.523957 3.047986 2.381896 3.662439 3.048949 3.662801 2.382498 1.797810 0.000000 4.651003 6.368514 2.160506 2.797570 2.700559 3.439630 1.099192 2.763891 4.124107 4.107598 5.103198 5.118073 6.103006 2.473591 2.998763 3.719503 3.722061 4.288009 3.673038 1.805936 1.797851 0.000000 2.499367 5.304071 2.830419 2.212810 3.921134 3.919257 2.501775 1.090304 3.474595 2.149077 3.915265 3.430206 3.973859 3.737705 4.643260 4.576261 3.734307 4.574622 4.641652 2.251997 3.580674 2.253441 0.000000 5.306663 2.527634 2.767927 2.219152 2.918859 2.921028 4.266676 3.473677 1.092587 3.925470 2.148500 3.435593 6.218307 3.445477 3.809661 2.246310 3.448467 2.249059 3.811424 4.672623 4.866606 4.671387 4.415752 0.000000 2.778262 2.737850 5.443864 3.912637 6.115661 6.115253 6.224273 3.465955 3.457100 2.189941 2.183361 1.094614 2.606015 5.970480 7.189451 5.956697 5.969609 5.956263 7.189131 6.136437 7.273510 6.135933 4.331442 4.325927 0.000000 4.995292 0.989503 5.735656 4.410377 6.074941 6.075854 6.958342 4.728506 3.233735 3.965108 1.996435 2.566673 5.019713 6.156360 7.113559 5.499055 6.157719 5.500046 7.114403 7.077546 7.842794 7.076381 5.795346 3.508662 2.413701 0.000000 2.134831 5.039487 6.541216 5.124110 7.525301 7.213976 6.840043 4.101851 5.222326 2.787462 4.259338 2.901801 1.105643 7.328205 8.511326 7.652600 6.773456 7.345661 8.239739 6.428186 7.931974 6.678868 4.477502 6.232943 2.412024 4.711197 0.000000 2.134831 5.039313 6.541301 5.124096 7.215685 7.524289 6.839715 4.101872 5.222282 2.787423 4.259216 2.901658 1.105643 6.776244 8.241331 7.347594 7.325902 7.651831 8.510519 6.678198 7.931681 6.427895 4.477554 6.232885 2.411791 4.710942 1.817953 0.000000 2.051333 6.347875 6.949584 5.685874 7.867861 7.866043 6.907614 4.406650 6.120524 3.322755 5.377206 3.971225 1.098129 7.474752 8.792177 8.195436 7.471391 8.193681 8.790527 6.507822 7.982854 6.508488 4.405930 7.198784 3.700676 6.113889 1.803483 1.803488 0.000000 1.1178721 0.5270397 0.3895232 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5713 LenP2D= 19408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.67D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.575352621296 -594.635120183787 -0.059767562491 -594.797905355391 -0.162785171604 -594.806700732701 -0.008795377310 -594.810729379290 -0.004028646589 -594.811567537595 -0.000838158305 -594.811585753463 -0.000018215868 -594.811591995634 -0.000006242170 -594.811672835254 -0.000080839620 -594.811673024950 -0.000000189696 -594.811673023243 0.000000001707 -594.811673133142 -0.000000109899 -594.811673137419 -0.000000004277 -594.811673137678 -0.000000000259 -594.811673137688 -0.000000000010 -594.811673137697 -0.000000000009 -594.811673138 16 5.927870369241e+02 -3.046575520824e+03 1.021357983687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88178409e+00 -4.55640619e-01 7.19928650e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016662780 -0.025418860 0.000015597 -0.013754968 0.017160687 -0.000046940 0.002872833 -0.000219091 0.000051917 -0.050716764 -0.023318733 -0.000043548 -0.005411759 -0.002017022 0.001793022 -0.005214989 -0.001855687 -0.001881021 -0.008289548 0.003577720 -0.000069596 0.024255412 -0.035195840 0.000069607 0.002071888 0.044392312 0.000095651 0.019706504 0.012083303 -0.000060260 0.001507929 -0.006835749 0.000133033 0.004512671 0.010104295 -0.000026596 0.024786778 -0.009067758 0.000063466 0.002111053 0.000487708 -0.002499920 -0.004826169 -0.001086834 -0.001059739 0.002334178 0.002744149 -0.001100834 0.002104284 0.000397015 0.002501609 0.002283783 0.002782168 0.001127468 -0.004828040 -0.001059552 0.001082596 0.003287690 -0.002031228 -0.000001382 -0.004086748 0.000482891 -0.000010604 0.003266946 -0.002046080 -0.000011908 -0.002370843 -0.004210796 -0.000031353 -0.002833644 0.005085592 -0.000034429 0.006694747 -0.002546112 -0.000004312 0.015770090 0.009159395 0.000005233 0.001406941 0.006894838 0.004010558 0.001410136 0.006928755 -0.004068004 -0.001387613 -0.005371487 0.000000686 0.050716764 0.011059241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.828347025409 -594.828392471954 -0.000045446544 -594.828392315773 0.000000156181 -594.828392623142 -0.000000307369 -594.828392652986 -0.000000029844 -594.828392656643 -0.000000003657 -594.828392656941 -0.000000000298 -594.828392656992 -0.000000000051 -594.828392656982 0.000000000010 -594.828392657 9 5.919101620507e+02 -3.015741913947e+03 1.006678981360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.918972 -18.917966 -14.288518 -10.110523 -10.107545 -10.106421 -10.098936 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0.535866 0.539593 0.588911 0.594712 0.600991 0.658800 0.678757 0.695467 0.709876 0.728703 0.748814 0.768564 0.788438 0.803137 0.826132 0.854846 0.892863 0.919431 0.928543 0.928896 0.947293 0.948539 0.972057 0.975330 0.984855 0.995123 1.007962 1.022309 1.028541 1.062567 1.071348 1.124627 1.178810 1.200008 1.334683 1.446475 1.594095 1.677947 22.151754 22.368364 22.398773 22.401835 22.410070 22.411530 22.450595 22.535906 22.573637 22.643837 31.330050 41.387975 41.440138 29.116442 29.116142 22.049754 15.956646 15.956294 15.956307 15.955783 15.955766 15.956022 15.958059 15.952736 15.953050 15.953120 2.569169 2.549849 1.807332 1.611065 1.483016 1.667299 1.434355 1.707258 1.562482 1.618195 1.681097 1.597313 1.507228 1.329484 1.257390 1.570318 1.232820 1.547919 1.463547 1.030864 1.262012 1.215506 1.246377 1.269185 1.181528 1.152223 1.462966 1.249875 1.423154 1.462885 1.510884 2.217939 1.509207 2.207359 1.770307 1.749553 1.590040 1.742596 1.796424 1.695369 1.914444 1.503890 1.758703 1.563815 1.857388 1.610860 1.336600 1.286347 1.381709 1.296644 1.389456 1.140563 1.395364 1.442716 1.423852 1.332390 1.928425 1.911640 1.214461 1.605516 1.586954 1.434000 1.396995 1.707158 1.413624 1.751278 1.136968 1.403935 1.612851 1.729016 1.241310 1.793192 1.261108 1.783331 1.221165 1.786515 1.657667 0.910503 1.435195 1.647075 1.495906 1.697691 2.206856 1.453424 2.881214 2.886036 1.574530 1.654716 1.557223 1.702279 1.562316 1.889446 2.094700 2.631901 3.228990 2.028354 2.291449 2.405118 2.432007 2.136254 2.375339 2.556726 2.402736 2.462477 2.743930 2.756547 2.949033 2.965003 2.985049 3.090843 2.794896 2.901852 2.757874 2.771977 2.779032 2.636928 2.639225 2.872717 2.703014 2.518116 2.898966 2.891759 2.564879 2.672339 2.597151 2.735106 2.868454 2.683967 2.511076 2.702674 2.827159 2.851863 3.042149 4.440126 5.053151 5.380903 57.403990 57.386784 57.403035 57.397022 57.397345 57.395432 57.405388 57.400019 57.398748 57.384557 80.067163 105.846164 105.841364 5.919101620507D+02 PT1205.700S 2017-05-12T21:45:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.224200 -0.388500 -0.235109 0.762302 -0.564500 -0.564758 -0.609536 -0.563050 -0.545101 0.385208 0.300262 -0.641380 -0.563131 0.283620 0.260089 0.276323 0.283273 0.276795 0.260165 0.281304 0.271979 0.281776 0.299976 0.278932 0.269102 0.378896 0.235915 0.235980 0.277366 1.00000 -10.10642 -10.09894 -10.09664 -10.09663 -10.05847 -10.04603 -10.04428 -10.04128 -1.10173 -1.09659 -1.08485 -0.91984 -0.84030 -0.83218 -0.83086 -0.81682 -0.76618 -0.75248 -0.70123 -0.67706 -0.64954 -0.61752 -0.61657 -0.59947 -0.58935 -0.57985 -0.55549 -0.54529 -0.52954 -0.52873 -0.51835 -0.51793 -0.51199 -0.50994 -0.49426 -0.49077 -0.48529 -0.47445 -0.44428 -0.43851 -0.40389 -0.40267 -0.34407 -0.32222 -0.18008 -0.16222 -0.13002 -0.09259 -0.08417 -0.08117 -0.07839 -0.07393 -0.05528 -0.03828 -0.03419 -0.01998 -0.01529 -0.01033 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.91897 -18.91797 -14.28852 -10.11052 -10.10755 -10.10642 -10.09894 -10.09664 -10.09663 -10.05847 -10.04603 -10.04428 -10.04128 -1.10173 -1.09659 -1.08485 -0.91984 -0.84030 -0.83218 -0.83086 -0.81682 -0.76618 -0.75248 -0.70123 -0.67706 -0.64954 -0.61752 -0.61657 -0.59947 -0.58935 -0.57985 -0.55549 -0.54529 -0.52954 -0.52873 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85935 0.94668 0.90110 0.98812 1.14610 1.29618 0.16163 0.35434 0.46991 1.13229 0.85945 0.94919 0.89781 1.10119 1.05169 1.30708 0.29762 0.30003 0.51587 1.15946 0.83078 0.82507 0.83581 0.99462 0.99720 0.99257 0.22862 0.18638 0.18476 1.17442 0.81397 0.75956 0.32987 0.74621 0.94734 0.86123 -0.24760 -0.26399 0.24311 1.17432 0.81418 0.74026 0.71634 0.92518 0.95107 0.78806 0.17244 0.17946 0.09435 1.17432 0.81418 0.74026 0.71638 0.92547 0.95242 0.78641 0.17261 0.18037 0.09330 1.17430 0.81420 0.73877 0.72249 0.97512 0.70638 0.99018 0.22173 0.03988 0.20868 1.17424 0.81404 0.74002 0.59552 0.89264 0.94465 0.82515 0.08812 0.19908 0.25635 1.17422 0.81411 0.74107 0.53622 0.91506 0.91212 0.84164 0.24751 0.07157 0.25326 1.17446 0.81391 0.77791 0.31968 0.87325 0.86172 0.79344 -0.09483 -0.07861 0.18430 1.17447 0.81391 0.77610 0.33594 0.95138 0.78164 0.79092 -0.09895 -0.00703 0.18393 1.17423 0.81410 0.73733 0.57305 0.93266 0.89266 0.84026 0.13846 0.15096 0.28906 1.17436 0.81429 0.75060 0.70074 0.67033 0.98877 0.97444 0.05178 0.22904 0.17661 0.50626 0.21338 0.50797 0.23503 0.50888 0.21167 0.50626 0.21341 0.50887 0.21161 0.50797 0.23502 0.50743 0.21383 0.50798 0.22658 0.50742 0.21376 0.50940 0.20380 0.50820 0.22080 0.50894 0.22326 0.47703 0.14010 0.51021 0.25369 0.51021 0.25370 0.50971 0.21932 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.255753 -0.412213 -0.235277 0.635869 -0.555656 -0.555714 -0.591709 -0.529813 -0.506771 0.374762 0.297690 -0.542765 -0.530977 0.280361 0.257002 0.279448 0.280339 0.279518 0.257012 0.278740 0.265442 0.278812 0.286801 0.271004 0.267801 0.382876 0.236103 0.236097 0.270969 1.00000 -1.77723500e+00 -4.15544475e-01 1.29609808e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5173 -1.0562 0.0003 4.6391 -18.1967 -67.0049 -74.0457 8.6974 0.0137 0.0153 34.8857 -13.9224 -20.9633 8.6974 0.0137 0.0153 15.5502 -0.7169 -0.0954 14.1073 -6.3379 -0.0313 -12.1820 -1.8216 -0.0292 0.0695 -1696.0556 -974.4519 -225.3831 0.6982 0.0971 94.4137 -0.8329 0.1149 -1.0739 -412.6527 -404.7219 -215.9477 -0.0393 0.2713 2.7814 0 -594.8283927 4.956E-9 1.413E-5 25.936685,-10.350997,-15.5856881,6.466322,0.0102025,0.0114005 C01 [X(C10H16N1O2)] -1.6855272 -0.3949385 -0.0006323 @ -0.000046229 0.000019128 0.000000707 -0.000021445 -0.000039699 -0.000000652 -0.000039473 -0.000015114 -0.000000455 -0.000003774 0.000008035 0.000001241 0.000020909 0.000009168 -0.000013772 0.000021344 0.000008304 0.000014286 0.000009972 -0.000013621 0.000001486 0.000012207 -0.000039985 -0.000001459 0.000002274 0.000036620 -0.000001284 0.000051243 0.000005459 -0.000000976 0.000011615 0.000036259 0.000000544 -0.000007234 -0.000026722 0.000000781 0.000017241 0.000007287 -0.000000494 0.000000725 -0.000003968 0.000007133 -0.000007617 -0.000000038 0.000003741 -0.000003652 0.000001885 0.000003567 0.000000701 -0.000004660 -0.000007363 -0.000003516 0.000002120 -0.000002941 -0.000007765 0.000001232 -0.000003593 -0.000001860 -0.000001120 -0.000002800 -0.000000829 -0.000002802 -0.000000338 0.000002529 -0.000001849 0.000001844 -0.000010205 -0.000001854 -0.000000422 -0.000009775 -0.000005083 0.000001266 0.000003515 0.000007894 -0.000000297 0.000011531 0.000009261 0.000000757 -0.000001025 0.000001608 0.000002313 -0.000000999 0.000001918 -0.000002385 -0.000000408 0.000000338 -0.000000437 166.11249999999995 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000048655 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 1 1 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10741.inp" -scrdir="/scratch/" chk=000048655-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 000048655 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000057 0.000017 0.002585 0.001148 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.817981e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.3243815001 162 376 162 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 166.11249999999995 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943541 0.000000 4.902639 4.879169 0.000000 3.645540 3.659269 1.531727 0.000000 5.852061 5.173351 1.536547 2.505141 0.000000 5.850416 5.174505 1.536538 2.504994 2.513133 0.000000 4.965396 6.182945 1.528370 2.548309 2.474580 2.474685 0.000000 2.357241 4.214485 2.546189 1.401718 3.589796 3.588499 2.839236 0.000000 4.214382 2.368389 2.512414 1.410044 3.015231 3.016211 3.841466 2.463542 0.000000 1.384455 3.733366 3.842948 2.427024 4.749522 4.748387 4.262576 1.423944 2.834211 0.000000 3.739656 1.390264 3.810009 2.421306 4.325884 4.326411 4.968988 2.826582 1.413406 2.434928 0.000000 2.481340 2.468937 4.349405 2.818055 5.061662 5.061279 5.159082 2.469732 2.469293 1.414184 1.416494 0.000000 1.475083 5.253740 6.255561 4.885904 7.137965 7.136424 6.426758 3.726288 5.158526 2.461340 4.321143 2.906526 0.000000 5.542843 5.342501 2.154227 2.717475 1.099861 3.460439 2.713600 3.489522 3.321353 4.562144 4.426623 4.965794 6.799245 0.000000 6.775921 6.187366 2.158763 3.456606 1.101174 2.733785 2.663577 4.483109 4.026007 5.736231 5.379868 6.123535 8.115462 1.809338 0.000000 6.196930 4.557808 2.166024 2.734782 1.097893 2.746260 3.435842 4.008684 2.688205 4.958912 3.970524 4.958787 7.359453 1.794763 1.802052 0.000000 5.539783 5.344232 2.154197 2.717136 3.460428 1.099866 2.713826 3.487158 3.322718 4.560010 4.427334 4.964975 6.796371 4.283459 3.734363 3.744477 0.000000 6.195360 4.559093 2.165934 2.734591 2.746113 1.097898 3.435867 4.007488 2.689249 4.957802 3.971066 4.958374 7.357947 3.744382 3.086762 2.521222 1.794778 0.000000 6.774486 6.188404 2.158812 3.456538 2.733941 1.101181 2.663645 4.482072 4.026811 5.735297 5.380348 6.123248 8.114096 3.734459 2.491478 3.087084 1.809325 1.802127 0.000000 4.650433 6.369718 2.160552 2.797998 3.439573 2.700293 1.099194 2.763506 4.125066 4.107513 5.104121 5.118569 6.102623 3.722132 3.672721 4.288073 2.473469 3.719350 2.998101 0.000000 6.059531 7.010402 2.141099 3.478704 2.667458 2.668028 1.100364 3.930170 4.642141 5.354086 5.880386 6.195725 7.523957 3.047987 2.381896 3.662439 3.048949 3.662801 2.382498 1.797810 0.000000 4.651003 6.368514 2.160505 2.797570 2.700559 3.439630 1.099193 2.763891 4.124107 4.107597 5.103198 5.118072 6.103006 2.473591 2.998763 3.719503 3.722061 4.288009 3.673039 1.805937 1.797852 0.000000 2.499367 5.304071 2.830419 2.212811 3.921134 3.919257 2.501775 1.090304 3.474595 2.149077 3.915265 3.430206 3.973859 3.737705 4.643260 4.576262 3.734308 4.574623 4.641653 2.251997 3.580673 2.253441 0.000000 5.306663 2.527634 2.767928 2.219151 2.918859 2.921029 4.266675 3.473677 1.092587 3.925470 2.148500 3.435592 6.218307 3.445478 3.809661 2.246311 3.448468 2.249060 3.811424 4.672623 4.866606 4.671387 4.415752 0.000000 2.778261 2.737849 5.443864 3.912637 6.115661 6.115253 6.224272 3.465954 3.457099 2.189941 2.183361 1.094614 2.606016 5.970480 7.189450 5.956697 5.969609 5.956263 7.189131 6.136437 7.273510 6.135932 4.331442 4.325926 0.000000 4.995291 0.989502 5.735656 4.410376 6.074941 6.075855 6.958341 4.728505 3.233734 3.965107 1.996434 2.566672 5.019713 6.156360 7.113558 5.499055 6.157719 5.500046 7.114402 7.077546 7.842793 7.076381 5.795345 3.508662 2.413701 0.000000 2.134830 5.039487 6.541215 5.124110 7.525300 7.213976 6.840043 4.101851 5.222325 2.787462 4.259338 2.901801 1.105643 7.328205 8.511325 7.652600 6.773456 7.345661 8.239738 6.428186 7.931973 6.678868 4.477501 6.232943 2.412025 4.711197 0.000000 2.134831 5.039313 6.541302 5.124097 7.215685 7.524290 6.839716 4.101872 5.222282 2.787424 4.259217 2.901659 1.105644 6.776245 8.241331 7.347595 7.325903 7.651832 8.510520 6.678199 7.931681 6.427895 4.477555 6.232885 2.411792 4.710943 1.817953 0.000000 2.051333 6.347876 6.949584 5.685875 7.867861 7.866043 6.907614 4.406650 6.120524 3.322755 5.377207 3.971225 1.098129 7.474753 8.792177 8.195436 7.471392 8.193682 8.790527 6.507823 7.982854 6.508488 4.405930 7.198784 3.700677 6.113889 1.803483 1.803488 0.000000 C10H16NO2(1+) 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 0 166.11249999999995 AuxInfo=1/0/N:5,6,7,13,9,8,12,4,11,10,3,2,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:29OON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s1s8;s2s9;s10s11;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1178721 0.5270397 0.3895232 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= 6105 NPrTT= 30702 LenC2= 5713 LenP2D= 19408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.67D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.600031340939 -594.645948744738 -0.045917403799 -594.813045445938 -0.167096701199 -594.822498917657 -0.009453471719 -594.827073055746 -0.004574138090 -594.828247366258 -0.001174310512 -594.828271548149 -0.000024181891 -594.828281231548 -0.000009683399 -594.828393112814 -0.000111881266 -594.828393248744 -0.000000135930 -594.828393294854 -0.000000046110 -594.828393357800 -0.000000062946 -594.828393364895 -0.000000007095 -594.828393365295 -0.000000000400 -594.828393365342 -0.000000000047 -594.828393365341 0.000000000002 -594.828393365 16 5.919101660990e+02 -3.015741911901e+03 1.006678970936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.80D+02 1.07D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 8.11D+01 1.42D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 3.67D-01 6.63D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 1.28D-04 1.33D-03. 46 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 1.26D-08 1.08D-05. 5 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 5.66D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 4.28D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.366 -3.354 131.426 0.002 0.000 74.111 252.432 -15.895 277.136 0.003 0.003 113.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1307.400S 2017-05-12T21:51:28.000+02:00 -18.91897 -18.91797 -14.28852 -10.11052 -10.10755 -10.10642 -10.09893 -10.09664 -10.09663 -10.05847 -10.04603 -10.04428 -10.04128 -1.10173 -1.09659 -1.08485 -0.91984 -0.84030 -0.83218 -0.83086 -0.81682 -0.76618 -0.75248 -0.70123 -0.67706 -0.64954 -0.61752 -0.61657 -0.59947 -0.58935 -0.57985 -0.55549 -0.54529 -0.52954 -0.52873 -0.51835 -0.51793 -0.51199 -0.50994 -0.49426 -0.49077 -0.48529 -0.47445 -0.44428 -0.43851 -0.40389 -0.40267 -0.34407 -0.32222 -0.18008 -0.16222 -0.13002 -0.09259 -0.08417 -0.08117 -0.07839 -0.07393 -0.05528 -0.03828 -0.03419 -0.01998 -0.01529 -0.01033 -0.00666 -0.00261 -0.00049 0.01588 0.03384 0.04140 0.05365 0.06425 0.06636 0.06932 0.07031 0.08575 0.09143 0.10312 0.11817 0.12384 0.12425 0.14230 0.14478 0.15556 0.15885 0.16386 0.17202 0.18242 0.18610 0.19487 0.20726 0.21632 0.22598 0.23438 0.24184 0.25332 0.27382 0.27645 0.27897 0.29011 0.30293 0.32231 0.33022 0.33800 0.39670 0.40209 0.40546 0.43117 0.46035 0.50523 0.51626 0.53035 0.53586 0.53959 0.58891 0.59471 0.60099 0.65880 0.67876 0.69547 0.70988 0.72870 0.74881 0.76856 0.78844 0.80314 0.82613 0.85485 0.89286 0.91943 0.92854 0.92890 0.94729 0.94854 0.97206 0.97533 0.98485 0.99512 1.00796 1.02231 1.02854 1.06257 1.07135 1.12463 1.17881 1.20001 1.33468 1.44648 1.59410 1.67795 22.15175 22.36836 22.39877 22.40184 22.41007 22.41153 22.45059 22.53591 22.57364 22.64384 31.33005 41.38797 41.44014 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.255751 -0.412211 -0.235264 0.635870 -0.555658 -0.555713 -0.591707 -0.529814 -0.506774 0.374771 0.297673 -0.542778 -0.530979 0.280361 0.257001 0.279448 0.280338 0.279517 0.257011 0.278739 0.265443 0.278811 0.286803 0.271005 0.267809 0.382878 0.236104 0.236097 0.270970 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.255751 -0.029333 -0.235264 0.635870 0.261152 0.261153 0.231286 -0.243011 -0.235770 0.374771 0.297673 -0.274969 0.212193 1.00000 -1.68285475e+00 -4.06158027e-01 1.49500146e-04 1.56365871e+02 -3.35383462e+00 1.31425514e+02 1.90382053e-03 -1.03327974e-04 7.41111854e+01 -9.4864 -0.0009 -0.0008 -0.0007 6.9562 9.5246 35.9749 91.2121 133.0897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3080 91.1928 133.0882 165.2066 171.3967 182.4085 220.2751 232.6241 246.2310 250.6472 284.4862 322.1201 326.5313 335.3957 387.7401 406.7545 413.3710 420.5041 504.0130 523.0355 550.0550 587.4558 590.4803 619.4095 681.5595 775.1708 831.9568 836.8704 857.3298 865.8240 918.7418 927.5326 951.8054 980.6190 1028.6229 1043.0219 1099.3121 1102.9888 1112.5144 1115.9166 1135.9177 1157.1229 1180.8275 1215.1275 1221.0668 1249.6902 1286.7190 1319.4618 1411.1684 1415.4884 1420.9967 1435.8195 1448.4510 1454.7658 1456.8657 1462.0897 1463.2877 1471.3435 1471.7273 1476.9625 1481.8998 1493.0287 1501.2075 1613.0824 1622.1646 2980.7626 3029.0374 3030.1097 3034.6211 3079.4442 3143.7693 3144.2410 3149.9885 3151.1200 3157.7027 3159.5526 3163.3448 3165.3873 3180.0891 3204.2217 3588.0797 3.0791 3.1774 2.8189 3.4744 1.1136 1.5453 3.6108 2.8955 1.0809 2.2791 3.1285 1.1449 3.0622 2.7062 1.1193 3.9368 2.4993 3.0095 5.2493 5.5627 3.2296 4.0073 3.6382 4.0302 1.9855 4.5593 1.4711 1.5242 1.9363 4.5902 2.6892 3.4655 4.4306 6.1858 3.4372 1.1915 1.3727 1.3011 1.2548 1.4761 1.3918 1.3461 1.6082 1.8660 1.8448 1.9217 1.2918 4.8379 5.4518 1.1619 1.1364 1.3171 1.0476 1.2339 1.5673 1.1785 1.0427 1.0492 1.2781 1.1517 1.0459 2.1271 1.1063 6.3743 6.7488 1.0325 1.0322 1.0322 1.0330 1.1055 1.1057 1.1057 1.1007 1.1055 1.1053 1.0920 1.1055 1.1045 1.0926 1.0921 1.0667 0.0023 0.0156 0.0294 0.0559 0.0193 0.0303 0.1032 0.0923 0.0386 0.0844 0.1492 0.0700 0.1924 0.1794 0.0991 0.3838 0.2516 0.3135 0.7857 0.8966 0.5757 0.8148 0.7474 0.9110 0.5434 1.6142 0.5999 0.6289 0.8385 2.0274 1.3374 1.7566 2.3649 3.5047 2.1427 0.7637 0.9774 0.9326 0.9151 1.0830 1.0581 1.0619 1.3212 1.6233 1.6207 1.7682 1.2601 4.9625 6.3966 1.3716 1.3520 1.5998 1.2950 1.5386 1.9599 1.4843 1.3154 1.3382 1.6310 1.4803 1.3532 2.7937 1.4690 9.7723 10.4632 5.4049 5.5796 5.5838 5.6049 6.1766 6.4384 6.4407 6.4347 6.4673 6.4936 6.4230 6.5180 6.5206 6.5101 6.6060 8.0912 0.2978 8.8958 0.0074 4.4924 0.1531 1.3779 2.6554 0.4213 0.5372 3.2188 0.5039 0.3196 9.6049 6.3510 148.4245 6.5536 6.2523 8.6105 0.9009 2.2085 0.3228 6.9983 0.2434 0.1223 31.4887 8.4560 3.9428 6.7684 57.5974 15.1396 29.2932 11.7853 97.7721 1.6190 71.9685 0.0528 20.7712 0.4468 0.0090 17.6390 236.1922 9.1610 71.2264 0.0727 0.8374 3.1286 13.9151 87.9368 5.7896 12.9872 17.2863 3.4993 0.0313 6.5935 45.6217 41.6709 2.9482 19.4720 43.0314 49.0991 35.1819 73.0713 48.1406 128.6539 294.8398 34.5347 2.5958 3.7130 5.5462 29.3796 0.2601 0.2102 7.6266 15.7951 0.9538 1.9367 1.2001 4.6213 0.2548 1.3998 83.3262 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.04 0.09 -0.16 -0.12 -0.09 0.16 -0.12 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 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