Gaussian 09 GINC-KIMIK2034 CBGUSER 000100780 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22910.inp" -scrdir="/scratch/" chk=000100780.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 000100780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 6 6 6 7 7 9 10 11 11 12 12 12 13 14 14 15 16 16 16 8 27 10 28 13 5 8 10 9 11 7 8 13 9 12 17 14 15 18 19 20 21 16 15 22 23 24 25 26 1.3682 0.9681 1.3659 0.9723 1.2442 1.4152 1.4044 1.4044 1.4044 1.4044 1.3917 1.3951 1.46 1.3953 1.4945 1.0887 1.3951 1.3951 1.0881 1.095 1.095 1.0955 1.5221 1.3916 1.0869 1.0862 1.0936 1.0929 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 5 5 8 4 4 9 7 7 8 6 6 9 1 1 4 5 5 7 2 2 4 5 5 15 7 7 7 19 19 20 3 3 6 10 10 15 11 11 14 13 13 13 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 27 28 8 10 10 9 11 11 8 13 13 9 12 12 4 6 6 7 17 17 4 14 14 15 18 18 19 20 21 20 21 21 6 16 16 15 22 22 14 23 23 24 25 26 25 26 26 111.3345 109.7301 119.28 119.2711 121.449 119.2744 119.2799 121.4457 120.0456 119.8522 120.1022 120.0443 121.2471 118.7087 121.6861 117.6331 120.6808 120.675 119.5281 119.7969 122.8181 116.5014 120.6805 120.6752 120.5587 118.7661 110.6277 110.5111 111.8725 109.39 107.0628 107.2461 121.237 118.6815 120.0816 120.0426 121.0336 118.9238 120.0507 119.9294 120.0199 110.5019 109.174 109.197 108.7681 108.7365 110.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 12 12 6 6 6 9 9 9 2 2 4 4 5 5 18 18 3 3 3 6 6 6 10 10 22 22 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 8 8 10 10 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 4 6 4 14 9 11 9 11 1 6 1 6 2 14 2 14 7 17 7 17 15 18 15 18 9 12 9 12 1 4 1 4 3 16 3 16 5 17 5 17 19 20 21 19 20 21 15 22 15 22 14 23 14 23 24 25 26 24 25 26 11 23 11 23 1.0189 -178.9785 -179.9966 0.0317 -0.0024 -179.9953 180.0 0.007 179.9966 -0.0061 -0.0058 179.9915 -179.9793 -0.0086 0.0231 179.9938 0.0088 179.9781 -179.9985 -0.0291 -0.0083 179.9966 179.999 0.0039 -0.0019 179.9758 -179.9618 0.016 -179.9942 0.0083 -0.0345 179.9681 89.975 -90.0063 -89.9848 90.0339 -0.0067 -179.9759 -179.985 0.0458 -58.4491 62.8545 -177.7208 121.5289 -117.1674 2.2572 179.9837 -0.0258 0.0113 -179.9982 0.0109 179.9957 -179.9939 -0.0091 -179.3766 61.0397 -59.8174 0.6051 -118.9786 120.1643 -0.0124 -179.9971 179.9969 0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6725 LenP2D= 22866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.32D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00713 0.00824 0.01464 0.01731 0.01946 0.01990 0.01998 0.02019 0.02091 0.02092 0.02094 0.02103 0.02124 0.02146 0.02164 0.02169 0.02181 0.02217 0.03164 0.04174 0.06872 0.07136 0.07250 0.07324 0.14358 0.15959 0.15975 0.15991 0.16001 0.16005 0.16010 0.16031 0.16138 0.16159 0.16534 0.18384 0.21310 0.22285 0.23574 0.23871 0.24071 0.24920 0.24989 0.25193 0.25691 0.28497 0.29792 0.31771 0.33001 0.33804 0.34175 0.34244 0.34265 0.34345 0.34513 0.34595 0.34985 0.35050 0.35235 0.35294 0.39772 0.41412 0.42140 0.43908 0.44206 0.45064 0.45715 0.45804 0.46689 0.48676 0.50834 0.52256 0.52834 0.53515 0.56221 0.57376 0.84553 RFO step: Lambda=-8.88319817D-07. 1 2 3 0.00206133 0.00000293 0.00000000 0.00000150 0.00000092 0.00000092 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 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 2.62816 1.90392 2.68899 1.86338 2.39894 2.73047 2.73358 2.71406 2.69932 2.71151 2.74549 2.67804 2.84822 2.64320 2.86872 2.07077 2.63668 2.63602 2.06953 2.08358 2.08663 2.08580 2.88031 2.69828 2.07287 2.06882 2.08306 2.08695 2.08370 1.91291 1.96676 2.07032 2.04806 2.16481 2.07351 2.08720 2.12248 2.07724 2.09360 2.11224 2.08311 2.13608 2.06383 2.09375 2.06697 2.12202 2.13999 2.06311 2.08009 2.02820 2.11438 2.14060 2.10971 2.07158 2.10190 1.93915 1.95670 1.92091 1.84168 1.90620 1.89695 2.10054 2.07940 2.10272 2.07872 2.10592 2.09855 2.10208 2.10258 2.07852 1.96266 1.91244 1.88775 1.85957 1.93758 1.90316 0.02120 3.13131 3.13045 -0.01383 -0.00481 3.13708 3.13612 -0.00518 3.11278 0.00370 -0.02809 -3.13718 -3.14055 0.00378 0.00034 -3.13852 -0.00721 3.13453 3.13408 -0.00737 0.00382 -3.13939 -3.13746 0.00251 -0.02048 3.14153 3.13652 0.01535 -3.10069 0.00888 0.02532 3.13489 0.53928 -2.56731 -2.58659 0.59000 0.01998 -3.12176 -3.14119 0.00026 -1.19551 0.86050 2.97407 1.96629 -2.26089 -0.14731 -3.13955 0.00233 -0.00082 3.14105 -0.00077 3.14046 -3.14072 0.00051 -2.54796 1.67062 -0.40207 0.55905 -1.50555 2.70494 -0.00076 3.14119 3.14055 -0.00069 -0.00012 -0.00008 0.00006 0.00004 0.00001 0.00009 0.00010 0.00004 0.00007 -0.00003 -0.00017 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 0.00007 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00012 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00027 0.00022 0.00006 -0.00023 0.00017 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00010 -0.00008 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00019 0.00001 0.00018 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00007 0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00009 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 0.00004 -0.00006 -0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00011 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00015 -0.00005 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00003 0.00007 0.00003 0.00001 -0.00005 0.00013 -0.00024 0.00011 -0.00004 -0.00022 0.00026 0.00015 -0.00010 -0.00005 -0.00004 0.00002 0.00001 0.00006 -0.00009 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00020 0.00011 0.00010 0.00008 -0.00011 -0.00012 0.00019 -0.00010 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00012 0.00010 -0.00016 0.00026 -0.00015 -0.00018 -0.00026 -0.00026 -0.00019 -0.00019 0.00004 0.00007 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00002 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00013 -0.00003 0.00042 0.00026 -0.00007 -0.00007 -0.00035 -0.00035 0.00089 0.00126 0.00118 0.00155 -0.00012 -0.00007 0.00003 0.00007 0.00141 0.00143 0.00122 0.00125 0.00127 0.00107 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00506 -0.00552 -0.00528 -0.00543 -0.00589 -0.00565 -0.00002 0.00001 -0.00005 -0.00002 -0.00017 -0.00007 0.00017 0.00005 0.00002 0.00011 0.00012 0.00002 0.00007 -0.00005 -0.00001 0.00006 0.00009 -0.00001 0.00008 0.00003 0.00003 0.00004 0.00000 -0.00007 0.00013 -0.00001 0.00004 -0.00005 0.00004 0.00001 0.00002 0.00000 0.00007 -0.00056 -0.00006 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00005 -0.00009 -0.00040 0.00048 0.00013 -0.00011 -0.00004 -0.00030 0.00028 0.00002 -0.00004 0.00004 0.00000 0.00023 -0.00018 -0.00005 -0.00001 0.00005 -0.00003 0.00003 -0.00017 -0.00008 0.00009 0.00022 -0.00006 -0.00042 -0.00024 0.00063 0.00003 -0.00004 0.00001 0.00003 -0.00006 0.00003 -0.00018 0.00001 0.00040 -0.00025 -0.00009 0.00011 -0.00038 -0.00040 0.00043 0.00111 -0.00020 -0.00007 -0.00076 -0.00063 0.00116 0.00118 0.00177 0.00179 0.00132 0.00063 0.00073 0.00003 -0.00091 -0.00064 -0.00104 -0.00077 0.00026 -0.00008 0.00040 0.00006 -0.00003 0.00113 0.00092 0.00208 -0.00105 -0.00108 -0.00202 -0.00205 -0.00459 -0.00339 -0.00361 -0.00241 0.00103 0.00076 -0.00008 -0.00036 -0.00318 -0.00316 -0.00341 -0.00203 -0.00201 -0.00227 -0.00096 -0.00064 -0.00023 0.00009 0.00015 -0.00017 0.00049 0.00017 0.00478 0.00520 0.00483 0.00359 0.00401 0.00364 -0.00017 0.00015 -0.00049 -0.00017 -0.00014 -0.00006 0.00028 0.00005 -0.00003 0.00014 0.00015 0.00001 0.00012 -0.00005 -0.00016 0.00001 0.00008 0.00002 0.00011 0.00002 0.00004 0.00005 0.00000 -0.00007 0.00018 -0.00004 0.00006 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00011 -0.00056 -0.00011 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00065 0.00059 0.00009 -0.00034 0.00023 -0.00015 0.00018 -0.00003 -0.00007 0.00006 0.00001 0.00029 -0.00027 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00037 0.00002 0.00019 0.00029 -0.00018 -0.00054 -0.00004 0.00054 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00006 0.00011 0.00024 0.00000 -0.00024 -0.00006 -0.00064 -0.00067 0.00024 0.00093 -0.00015 0.00001 -0.00077 -0.00061 0.00114 0.00116 0.00180 0.00182 0.00134 0.00064 0.00069 -0.00001 -0.00088 -0.00065 -0.00105 -0.00082 0.00021 -0.00010 0.00037 0.00007 0.00011 0.00111 0.00134 0.00234 -0.00111 -0.00114 -0.00237 -0.00240 -0.00369 -0.00213 -0.00243 -0.00086 0.00091 0.00068 -0.00006 -0.00029 -0.00177 -0.00173 -0.00219 -0.00078 -0.00074 -0.00120 -0.00098 -0.00063 -0.00024 0.00010 0.00021 -0.00015 0.00052 0.00016 -0.00028 -0.00032 -0.00045 -0.00184 -0.00188 -0.00201 -0.00019 0.00016 -0.00054 -0.00018 2.62802 1.90386 2.68926 1.86343 2.39891 2.73061 2.73373 2.71407 2.69944 2.71146 2.74533 2.67805 2.84831 2.64322 2.86883 2.07079 2.63672 2.63607 2.06953 2.08351 2.08680 2.08576 2.88037 2.69825 2.07291 2.06883 2.08303 2.08693 2.08381 1.91235 1.96665 2.07029 2.04805 2.16485 2.07350 2.08720 2.12249 2.07728 2.09295 2.11283 2.08320 2.13574 2.06405 2.09359 2.06716 2.12200 2.13991 2.06317 2.08010 2.02848 2.11411 2.14059 2.10970 2.07161 2.10187 1.93920 1.95633 1.92093 1.84187 1.90649 1.89677 2.10000 2.07936 2.10325 2.07873 2.10591 2.09854 2.10210 2.10254 2.07855 1.96260 1.91256 1.88799 1.85958 1.93734 1.90310 0.02056 3.13064 3.13068 -0.01291 -0.00496 3.13709 3.13535 -0.00578 3.11392 0.00486 -0.02629 -3.13536 -3.13921 0.00441 0.00102 -3.13854 -0.00809 3.13387 3.13303 -0.00819 0.00403 -3.13949 -3.13709 0.00258 -0.02037 -3.14054 3.13786 0.01769 -3.10181 0.00773 0.02295 3.13249 0.53559 -2.56944 -2.58902 0.58914 0.02089 -3.12108 -3.14125 -0.00003 -1.19728 0.85876 2.97188 1.96551 -2.26163 -0.14851 -3.14053 0.00169 -0.00106 3.14115 -0.00056 3.14031 -3.14020 0.00068 -2.54824 1.67030 -0.40252 0.55721 -1.50743 2.70294 -0.00096 3.14135 3.14001 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000058 0.009584 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228677e-06 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 4 4 4 5 5 6 6 6 7 7 9 10 11 11 12 12 12 13 14 14 15 16 16 16 8 27 10 28 13 5 8 10 9 11 7 8 13 9 12 17 14 15 18 19 20 21 16 15 22 23 24 25 26 1.3908 1.0075 1.423 0.9861 1.2695 1.4449 1.4465 1.4362 1.4284 1.4349 1.4529 1.4172 1.5072 1.3987 1.5181 1.0958 1.3953 1.3949 1.0951 1.1026 1.1042 1.1038 1.5242 1.4279 1.0969 1.0948 1.1023 1.1044 1.1026 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 10 5 5 8 4 4 9 7 7 8 6 6 9 1 1 4 5 5 7 2 2 4 5 5 15 7 7 7 19 19 20 3 3 6 10 10 15 11 11 14 13 13 13 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 27 28 8 10 10 9 11 11 8 13 13 9 12 12 4 6 6 7 17 17 4 14 14 15 18 18 19 20 21 20 21 21 6 16 16 15 22 22 14 23 23 24 25 26 25 26 26 109.6016 112.6873 118.6207 117.345 124.0343 118.8033 119.5876 121.6091 119.017 119.9546 121.0224 119.3532 122.3882 118.2486 119.9628 118.4288 121.5831 122.6121 118.2074 119.1804 116.2072 121.145 122.6476 120.8773 118.6927 120.4299 111.105 112.1105 110.06 105.5204 109.217 108.687 120.3523 119.141 120.4768 119.1016 120.6601 120.2383 120.4403 120.469 119.0906 112.452 109.575 108.1599 106.5458 111.0153 109.0432 -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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 27 27 28 28 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 12 12 6 6 6 9 9 9 2 2 4 4 5 5 18 18 3 3 3 6 6 6 10 10 22 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 8 8 10 10 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 4 6 4 14 9 11 9 11 1 6 1 6 2 14 2 14 7 17 7 17 15 18 15 18 9 12 9 12 1 4 1 4 3 16 3 16 5 17 5 17 19 20 21 19 20 21 15 22 15 22 14 23 14 23 24 25 26 24 25 26 11 23 11 1.2148 179.4107 179.3614 -0.7926 -0.2756 179.7416 179.6862 -0.2966 178.3494 0.2119 -1.6096 -179.7472 -179.9401 0.2165 0.0194 -179.824 -0.413 179.5952 179.5694 -0.4224 0.219 -179.8737 -179.7633 0.144 -1.1735 -180.0034 179.7095 0.8796 -177.6567 0.5085 1.4506 179.6159 30.8986 -147.0963 -148.2005 33.8047 1.1446 -178.8637 -179.9771 0.0146 -68.4977 49.3029 170.4019 112.66 -129.5393 -8.4403 -179.883 0.1332 -0.0471 179.9691 -0.044 179.9352 -179.9498 0.0295 -145.9876 95.7193 -23.037 32.0313 -86.2618 154.9819 -0.0437 179.9768 179.9402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 204.13729999999993 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.591948 0.000000 3.320167 5.758334 0.000000 2.421314 2.432507 4.509768 0.000000 3.698483 3.704318 5.027290 1.415204 0.000000 2.364083 4.272437 2.358732 2.432678 2.808572 0.000000 3.643487 5.092120 3.227403 2.808499 2.432834 1.391723 0.000000 1.368206 2.877789 3.233455 1.404361 2.432915 1.395095 2.414010 0.000000 4.156199 4.864405 4.492245 2.432911 1.404437 2.414154 1.395279 2.788805 0.000000 2.855951 1.365867 5.596429 1.404378 2.432819 3.723752 4.212806 2.450002 3.712086 0.000000 4.853662 4.152817 6.406613 2.432913 1.404359 4.212861 3.723895 3.712114 2.450013 2.788704 0.000000 4.879305 6.563542 3.430151 4.302749 3.788249 2.515594 1.494488 3.793119 2.486685 5.706916 4.936114 0.000000 2.762379 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13217 0.85956 0.94093 0.87960 1.20112 1.01064 1.28984 0.37495 0.21865 0.50996 1.13213 0.85966 0.93172 0.88735 1.13752 1.04621 1.32715 0.38709 0.26951 0.53145 1.13253 0.85914 0.97874 0.86396 1.23241 0.98524 1.15392 0.36593 0.34342 0.26437 1.17412 0.81376 0.74626 0.40797 0.91150 0.93286 0.85583 -0.02372 -0.07458 0.24638 1.17428 0.81372 0.76105 0.38292 0.95223 0.91772 0.77680 -0.10590 -0.41857 0.18992 1.17415 0.81378 0.74989 0.39455 0.91148 0.93079 0.84649 -0.07316 -0.08167 0.24917 1.17435 0.81381 0.75701 0.37356 0.93281 0.91445 0.75775 -0.07305 -0.28916 0.20261 1.17434 0.81373 0.76968 0.31226 0.96676 0.78908 0.81565 0.06897 0.05712 0.19431 1.17427 0.81392 0.74345 0.57131 0.91745 0.93280 0.80448 0.30671 0.25295 0.26356 1.17433 0.81382 0.77092 0.28078 0.98480 0.76060 0.82949 -0.08835 -0.00161 0.19604 1.17430 0.81400 0.74810 0.55017 0.91741 0.94412 0.78225 0.09358 0.21910 0.25263 1.17413 0.81424 0.72258 0.73351 0.91143 0.91523 0.93531 0.20375 0.21666 0.22310 1.17460 0.81368 0.79294 0.39117 0.88930 0.69191 0.88762 0.11601 0.16215 0.01802 1.17425 0.81409 0.74229 0.53531 0.90725 0.93418 0.82916 0.07902 0.17596 0.28329 1.17437 0.81410 0.75503 0.50617 0.94973 0.92018 0.75706 0.13170 -0.02087 0.23848 1.17419 0.81424 0.73294 0.68341 0.92443 0.93706 0.88631 0.19900 0.24025 0.16082 0.51935 0.22971 0.51953 0.23065 0.51056 0.23224 0.51345 0.25271 0.51542 0.24663 0.51861 0.26484 0.52004 0.24619 0.51314 0.25421 0.50600 0.22869 0.50802 0.24588 0.47471 0.11731 0.48044 0.13059 4.5700 -0.3737 -2.5651 5.2539 -82.6973 -81.6764 -99.2497 13.6341 9.0659 -2.6100 5.1772 6.1981 -11.3752 13.6341 9.0659 -2.6100 92.9657 11.7940 5.0016 37.1446 13.0143 -29.5379 2.4602 3.8205 0.7961 9.0795 -2952.9117 -1147.5122 -237.2790 117.5324 82.5065 54.2700 1.9558 -18.7196 4.8497 -621.3178 -622.7578 -268.4836 -26.7777 -2.7638 6.4700 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 0 204.13729999999993 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.550292 0.000000 4.024167 6.380071 0.000000 2.456884 2.427460 4.868055 0.000000 3.760728 3.741394 5.140748 1.444904 0.000000 2.412292 4.292330 2.411830 2.499629 2.881537 0.000000 3.737071 5.144859 2.945955 2.879774 2.479998 1.452850 0.000000 1.390765 2.875295 3.636663 1.446550 2.486490 1.417158 2.473166 0.000000 4.216380 4.900647 4.321151 2.473244 1.428417 2.461598 1.398722 2.826095 0.000000 2.945214 1.422950 6.146666 1.436220 2.461088 3.834502 4.314462 2.545744 3.766671 0.000000 4.944857 4.235776 6.549765 2.488763 1.434868 4.316394 3.790906 3.799923 2.499538 2.813246 0.000000 5.015287 6.643606 2.795133 4.396795 3.845663 2.603471 1.518060 3.883176 2.504172 5.830206 5.000410 0.000000 2.857033 5.242145 1.269462 3.883520 4.388680 1.507215 2.563049 2.545913 3.838488 5.091638 5.823547 3.018737 0.000000 4.340272 2.454648 7.339477 2.484275 2.854713 4.983659 5.164606 3.824288 4.283049 1.395273 2.450068 6.630355 6.345370 0.000000 5.173211 3.750068 7.504917 2.864785 2.461507 5.169833 4.941325 4.310654 3.772607 2.433827 1.394920 6.267092 6.647786 1.427869 0.000000 2.762743 5.258425 2.412290 4.520039 5.334617 2.631574 3.888555 3.100511 5.040524 5.467308 6.734662 4.417326 1.524192 6.814515 7.359188 0.000000 5.312183 5.865016 5.012338 3.458880 2.172752 3.455204 2.156804 3.921865 1.095804 4.631578 2.710569 2.678655 4.717352 4.904241 4.100170 5.986498 0.000000 5.902651 5.330817 7.006817 3.473695 2.183365 4.938989 4.117375 4.667554 2.721379 3.908381 1.095148 5.071846 6.421874 3.446316 2.166243 7.455944 2.471052 0.000000 5.296098 7.060794 2.496393 4.914944 4.464142 2.981939 2.173840 4.287071 3.192832 6.328619 5.626612 1.102581 3.102624 7.175519 6.862685 4.578765 3.370824 5.709822 0.000000 5.200262 7.042865 2.601267 4.935826 4.555387 2.875640 2.187602 4.225817 3.302590 6.356995 5.760949 1.104195 2.876240 7.248708 6.981505 4.058394 3.538852 5.881050 1.756836 0.000000 5.874186 7.227769 3.885148 4.858592 3.998315 3.499061 2.161538 4.630903 2.571499 6.249075 4.907664 1.103759 4.096921 6.851824 6.263549 5.464276 2.275087 4.741380 1.798638 1.794020 0.000000 5.000389 2.704541 8.292959 3.476308 3.951624 5.961772 6.237178 4.714038 5.379963 2.170472 3.441480 7.714514 7.259237 1.096917 2.195350 7.597342 5.983891 4.350586 8.243635 8.313198 7.948555 0.000000 6.243630 4.631141 8.555325 3.959484 3.456571 6.239011 5.915007 5.405424 4.662792 3.420098 2.166344 7.165726 7.725990 2.181137 1.094771 8.449043 4.806191 2.504724 7.766530 7.906229 7.048143 2.512560 0.000000 2.607909 4.849077 3.272713 4.258682 5.132543 2.797049 4.025276 2.974884 4.998194 5.088429 6.459821 4.725093 2.195803 6.401530 6.992765 1.102306 5.960063 7.219327 5.115466 4.329826 5.675083 7.139858 8.061145 0.000000 2.476243 4.958383 2.975583 4.645249 5.655174 3.108404 4.495785 3.228421 5.553615 5.398948 7.018801 5.173306 2.161181 6.788559 7.494716 1.104365 6.563322 7.830236 5.206243 4.967963 6.238575 7.475264 8.585184 1.768631 0.000000 3.857982 6.348863 2.523762 5.567401 6.277997 3.490070 4.562735 4.158280 5.821447 6.556814 7.691051 4.768176 2.141637 7.892629 8.387429 1.102648 6.681077 8.345402 4.847979 4.205919 5.813895 8.687012 9.473107 1.817327 1.797246 0.000000 1.007509 1.649544 5.017866 2.470122 3.905082 3.255154 4.444352 1.972169 4.662160 2.421460 4.870412 5.824890 3.858234 3.775776 4.822041 3.697928 5.739820 5.910330 6.144982 6.076777 6.602527 4.270325 5.838086 3.406428 3.314388 4.778113 0.000000 3.474973 0.986058 7.355552 3.282398 4.475559 5.274818 6.081971 3.858440 5.731928 2.019768 4.721019 7.590262 6.218350 2.540925 3.958803 6.169085 6.640001 5.802331 8.012386 8.007410 8.131959 2.364826 4.667148 5.721994 5.809833 7.247803 2.511590 0.000000 0.9310827 0.4100016 0.2898869 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 37500 LenC2= 6709 LenP2D= 22676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.990606144946 -727.100535366995 -0.109929222049 -727.181684775355 -0.081149408360 -726.435124703724 0.746560071631 -727.248735800750 -0.813611097026 -727.305900710937 -0.057164910187 -727.318073021027 -0.012172310090 -727.319198694004 -0.001125672977 -727.319289207378 -0.000090513374 -727.319311286699 -0.000022079321 -727.319312752742 -0.000001466043 -727.319384475549 -0.000071722807 -727.319384807335 -0.000000331786 -727.319384717906 0.000000089429 -727.319384847743 -0.000000129838 -727.319384854111 -0.000000006368 -727.319384854547 -0.000000000436 -727.319384854596 -0.000000000049 -727.319384854641 -0.000000000045 -727.319384854623 0.000000000019 -727.319384855 20 7.249900987621e+02 -3.836692880148e+03 1.315057875603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79796884e+00 -1.47031499e-01 -1.00917460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029747878 0.004298619 -0.000984057 -0.025914143 0.031113028 0.000196823 -0.011354266 0.002601984 0.025463527 -0.000211380 0.014264789 0.000251317 0.002786716 -0.010750129 0.000028760 0.015965032 0.014370023 -0.004377479 0.011544003 -0.032073555 0.000042029 -0.018224403 -0.002468286 0.000670333 -0.010313046 -0.004650899 0.000055414 0.038103204 -0.026751972 -0.000507901 0.023004944 -0.007600250 -0.000516302 -0.004982576 -0.004850348 0.001444028 -0.022209919 0.015746472 -0.009951925 -0.000288690 0.009710634 -0.000014323 -0.000462936 -0.023085471 -0.000198509 0.013153820 -0.006696503 -0.004435853 0.000863820 -0.003973393 0.000122576 -0.002145353 -0.005098222 0.000031014 -0.007121109 0.001698649 0.003030916 -0.007875494 0.000687055 -0.004029790 0.002586813 -0.003878349 -0.000510684 0.005199311 0.006848324 0.000041784 0.005471569 -0.002072413 -0.000071574 0.002141336 -0.000414733 -0.007068898 -0.004114203 0.005823573 0.000615596 -0.008238592 -0.000385812 0.000276820 0.023176482 0.016867602 0.000274985 0.009206941 0.010719583 0.000121372 0.038103204 0.011846912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.344621463365 -727.344808686633 -0.000187223268 -727.344807796590 0.000000890043 -727.344841591269 -0.000033794679 -727.344841573725 0.000000017544 -727.344841736341 -0.000000162617 -727.344841880588 -0.000000144247 -727.344841894550 -0.000000013963 -727.344841896343 -0.000000001793 -727.344841896412 -0.000000000069 -727.344841896421 -0.000000000009 -727.344841896417 0.000000000005 -727.344841896 12 7.238215231508e+02 -3.803482964987e+03 1.299293009822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835731 -18.784379 -18.737319 -9.995767 -9.983379 -9.978224 -9.934340 -9.930692 -9.926068 -9.924847 -9.924549 -9.914807 -9.914243 -9.899526 -9.878257 -9.877192 -1.009902 -0.968983 -0.932101 -0.806612 -0.761685 -0.711413 -0.702594 -0.680286 -0.646499 -0.624786 -0.590057 -0.578822 -0.561085 -0.516855 -0.505169 -0.476517 -0.454512 -0.448953 -0.431765 -0.415994 -0.398687 -0.396753 -0.381949 -0.377900 -0.363271 -0.356967 -0.356563 -0.349740 -0.343545 -0.339201 -0.326671 -0.320192 -0.316906 -0.312295 -0.295283 -0.280333 -0.272295 -0.235980 -0.226582 -0.186946 -0.183159 -0.085332 -0.063523 -0.030656 -0.002961 -0.001200 0.049278 0.068720 0.092293 0.106571 0.109580 0.123397 0.128584 0.129861 0.132364 0.146069 0.152072 0.171959 0.178300 0.183956 0.190742 0.194214 0.197109 0.203098 0.216255 0.221863 0.233970 0.247385 0.252813 0.258053 0.260975 0.264513 0.266637 0.276589 0.293282 0.303324 0.311254 0.312485 0.319479 0.339934 0.345610 0.349139 0.356461 0.362159 0.364962 0.371701 0.375396 0.379431 0.388091 0.394101 0.400033 0.414365 0.426125 0.430656 0.445848 0.457351 0.464900 0.467776 0.477994 0.489353 0.508062 0.531120 0.541053 0.542580 0.566107 0.568699 0.579339 0.586147 0.618046 0.628964 0.662117 0.675453 0.685416 0.700510 0.718590 0.730609 0.767105 0.785371 0.797709 0.806585 0.838580 0.847968 0.879179 0.900426 0.910403 0.933994 0.953635 0.963566 0.985663 1.024200 1.034322 1.046983 1.069336 1.085294 1.107056 1.118829 1.129786 1.136710 1.154018 1.162900 1.184875 1.189384 1.212996 1.240295 1.272918 1.336610 1.345053 1.374991 1.424899 1.673794 1.683912 1.754790 22.249205 22.474150 22.533703 22.558806 22.597245 22.618305 22.637907 22.641400 22.673085 22.697723 22.742878 22.759997 22.804619 41.474107 41.541082 41.559727 29.117171 29.115827 29.117009 15.955950 15.955398 15.956705 15.952072 15.953417 15.954421 15.955817 15.955648 15.953266 15.954152 15.952814 15.955414 15.954633 2.545559 2.596973 2.617962 1.557902 1.574028 1.730701 1.644563 1.627253 1.567224 1.502407 1.692166 1.539470 1.687583 1.603952 1.528272 1.602742 1.550130 1.566818 1.523769 1.395678 1.222397 1.436139 1.757956 1.245571 1.458103 1.369478 1.229577 1.452368 1.557233 1.670729 1.592746 1.423463 1.425587 1.534598 1.763377 2.090760 1.357638 1.643139 1.322239 2.089436 1.853364 1.782099 1.580643 1.735361 1.644025 1.564839 1.765954 1.681908 2.050330 1.289091 1.126596 1.267510 1.442466 1.747074 1.437175 1.463715 1.335382 1.358227 1.351230 0.934872 1.230991 1.742385 1.347543 1.580684 1.917951 1.168996 1.326263 1.333958 1.499328 1.473169 1.514587 1.393924 1.508100 1.328270 1.794147 1.472450 1.474922 1.394131 1.658055 1.942720 1.502831 1.620722 1.602048 1.894984 1.847114 1.663403 2.283819 1.652012 2.113393 2.463737 2.005346 1.998886 1.876137 1.721493 2.405397 1.643677 1.737580 2.265068 1.895216 2.168394 2.538498 2.362506 1.683647 2.256663 2.230371 2.629335 2.185814 2.157158 2.681818 2.773103 2.692861 3.250332 2.481552 2.602049 2.586435 2.397175 2.311134 2.457972 2.507022 2.430682 2.448488 2.732389 2.563748 2.922669 2.981748 2.884375 2.780159 2.930954 2.866910 2.912657 2.977296 2.657801 2.889932 2.938493 2.645623 2.804697 2.822791 2.695287 2.636930 2.974124 2.974283 2.883307 3.140163 2.876789 3.026763 2.838195 2.700835 2.890103 2.868247 5.015772 5.164549 5.120190 57.412509 57.410263 57.408461 57.405753 57.410161 57.408129 57.385799 57.396474 57.397474 57.400832 57.398535 57.388507 57.382947 105.845522 105.845895 105.844460 7.238215231508D+02 PT2739.600S 2017-07-25T06:21:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.417429 -0.509785 -0.179646 0.009630 0.555813 0.084537 0.435866 0.038091 -0.780907 0.279178 -0.495660 -0.849949 0.062616 -0.474812 -0.225950 -0.752651 0.250939 0.249822 0.257194 0.233843 0.237944 0.216552 0.233769 0.232646 0.265305 0.246101 0.407975 0.388969 0.00000 -9.97822 -9.93434 -9.93069 -9.92607 -9.92485 -9.92455 -9.91481 -9.91424 -9.89953 -9.87826 -9.87719 -1.00990 -0.96898 -0.93210 -0.80661 -0.76169 -0.71141 -0.70259 -0.68029 -0.64650 -0.62479 -0.59006 -0.57882 -0.56109 -0.51686 -0.50517 -0.47652 -0.45451 -0.44895 -0.43176 -0.41599 -0.39869 -0.39675 -0.38195 -0.37790 -0.36327 -0.35697 -0.35656 -0.34974 -0.34354 -0.33920 -0.32667 -0.32019 -0.31691 -0.31229 -0.29528 -0.28033 -0.27229 -0.23598 -0.22658 -0.18695 -0.18316 -0.08533 -0.06352 -0.03066 -0.00296 -0.00120 0.04928 0.06872 0.09229 0.10657 0.10958 0.12340 0.12858 0.12986 0.13236 0.14607 0.15207 0.17196 0.17830 0.18396 0.19074 0.19421 0.19711 0.20310 0.21625 0.22186 0.23397 0.24738 0.25281 0.25805 0.26098 0.26451 0.26664 0.27659 0.29328 0.30332 0.31125 0.31248 0.31948 0.33993 0.34561 0.34914 0.35646 0.36216 0.36496 0.37170 0.37540 0.37943 0.38809 0.39410 0.40003 0.41437 0.42612 0.43066 0.44585 0.45735 0.46490 0.46778 0.47799 0.48935 0.50806 0.53112 0.54105 0.54258 0.56611 0.56870 0.57934 0.58615 0.61805 0.62896 0.66212 0.67545 0.68542 0.70051 0.71859 0.73061 0.76710 0.78537 0.79771 0.80659 0.83858 0.84797 0.87918 0.90043 0.91040 0.93399 0.95364 0.96357 0.98566 1.02420 1.03432 1.04698 1.06934 1.08529 1.10706 1.11883 1.12979 1.13671 1.15402 1.16290 1.18488 1.18938 1.21300 1.24029 1.27292 1.33661 1.34505 1.37499 1.42490 1.67379 1.68391 1.75479 22.24920 22.47415 22.53370 22.55881 22.59725 22.61830 22.63791 22.64140 22.67309 22.69772 22.74288 22.76000 22.80462 41.47411 41.54108 41.55973 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13225 0.85948 0.94261 0.90115 1.19851 0.99855 1.27344 0.38450 0.23220 0.51326 1.13220 0.85964 0.93041 0.90681 1.14274 1.01073 1.32867 0.42435 0.27433 0.54507 1.13254 0.85916 0.97389 0.88005 1.17810 1.15047 1.03655 0.31779 0.36438 0.33895 1.17421 0.81382 0.74176 0.47556 0.89300 0.91438 0.84215 -0.06063 -0.07536 0.24925 1.17437 0.81377 0.75816 0.44318 0.93611 0.90411 0.76187 -0.09498 -0.40772 0.18869 1.17429 0.81387 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0.50095 0.23985 0.50664 0.25771 0.45266 0.13361 0.47238 0.13795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.435958 -0.554940 -0.231883 0.031855 0.522427 0.035426 0.447039 0.033742 -0.759372 0.277432 -0.481599 -0.810796 0.107462 -0.432763 -0.210817 -0.730368 0.243902 0.249871 0.265579 0.233031 0.214062 0.223771 0.231730 0.232914 0.259198 0.235650 0.413729 0.389676 0.00000 2.51205163e+00 6.50063789e-01 -5.05333480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3850 1.6523 -1.2844 6.7192 -92.1266 -78.3235 -97.2493 6.5459 4.3046 -2.0102 -2.8935 10.9097 -8.0162 6.5459 4.3046 -2.0102 155.2072 45.2886 27.6390 41.2938 43.4455 -12.5239 -1.1534 15.1350 9.5206 -4.8892 -3280.5900 -1263.3907 -188.9309 -22.7042 30.3927 37.6530 79.3770 -52.1067 100.9321 -644.1783 -601.2900 -285.0759 15.2412 -26.5440 -10.4170 0 -727.3448419 4.542E-9 6.096E-5 -2.15123,8.1110712,-5.9598412,4.8666871,3.20033,-1.49456 C01 [X(C13H12O3)] 2.5120516 0.6500638 -0.5053335 @ 0.000033435 -0.000026537 -0.000064310 0.000013245 0.000061511 0.000037705 0.000023859 -0.000135687 -0.000069722 0.000077221 0.000012676 -0.000023486 0.000083108 -0.000055365 0.000008972 0.000015150 -0.000150607 -0.000127632 0.000065793 0.000100028 0.000051316 -0.000068935 0.000097391 -0.000011098 -0.000041327 -0.000020267 0.000018155 -0.000054010 -0.000013761 -0.000001155 -0.000060885 -0.000015871 0.000001387 -0.000082990 0.000017154 0.000080605 0.000079824 0.000211843 0.000268332 0.000012280 -0.000061552 0.000005370 0.000013199 0.000071686 -0.000007158 0.000004038 -0.000030157 -0.000020538 -0.000004521 -0.000014203 -0.000014848 0.000006671 -0.000003915 0.000008465 0.000008385 0.000013642 0.000015939 -0.000022178 0.000024488 -0.000077068 -0.000021122 0.000013594 -0.000028354 0.000012957 0.000014931 -0.000001737 0.000001743 -0.000016821 -0.000000014 -0.000024589 -0.000013861 -0.000012768 -0.000033970 -0.000018827 0.000023029 -0.000040784 0.000028442 -0.000064271 -0.000035200 -0.000096353 0.000020245 0.000039603 0.000006399 -0.000015362 204.13729999999993 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000100780 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23671.inp" -scrdir="/scratch/" chk=000100780-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 000100780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000076 0.016768 0.004873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.501360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.0235779724 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.550292 0.000000 4.024167 6.380071 0.000000 2.456885 2.427459 4.868055 0.000000 3.760729 3.741394 5.140748 1.444904 0.000000 2.412293 4.292330 2.411830 2.499630 2.881538 0.000000 3.737071 5.144858 2.945955 2.879774 2.479999 1.452850 0.000000 1.390765 2.875295 3.636664 1.446550 2.486490 1.417159 2.473166 0.000000 4.216381 4.900646 4.321151 2.473244 1.428417 2.461598 1.398722 2.826096 0.000000 2.945214 1.422950 6.146666 1.436220 2.461088 3.834502 4.314462 2.545744 3.766671 0.000000 4.944857 4.235776 6.549765 2.488763 1.434868 4.316394 3.790906 3.799923 2.499538 2.813247 0.000000 5.015287 6.643605 2.795133 4.396795 3.845663 2.603471 1.518060 3.883176 2.504172 5.830205 5.000409 0.000000 2.857033 5.242144 1.269462 3.883519 4.388679 1.507214 2.563049 2.545913 3.838487 5.091637 5.823546 3.018737 0.000000 4.340272 2.454648 7.339476 2.484274 2.854712 4.983659 5.164606 3.824287 4.283048 1.395273 2.450067 6.630354 6.345369 0.000000 5.173212 3.750068 7.504918 2.864786 2.461507 5.169834 4.941326 4.310655 3.772607 2.433828 1.394920 6.267092 6.647786 1.427869 0.000000 2.762743 5.258425 2.412290 4.520039 5.334618 2.631574 3.888556 3.100512 5.040524 5.467308 6.734662 4.417326 1.524193 6.814515 7.359189 0.000000 5.312184 5.865016 5.012339 3.458880 2.172753 3.455204 2.156805 3.921866 1.095804 4.631579 2.710569 2.678656 4.717352 4.904240 4.100171 5.986499 0.000000 5.902651 5.330816 7.006818 3.473694 2.183365 4.938989 4.117375 4.667554 2.721379 3.908382 1.095148 5.071846 6.421873 3.446315 2.166243 7.455944 2.471052 0.000000 5.296098 7.060794 2.496394 4.914944 4.464142 2.981939 2.173840 4.287071 3.192832 6.328619 5.626612 1.102581 3.102624 7.175519 6.862686 4.578766 3.370825 5.709822 0.000000 5.200262 7.042865 2.601268 4.935826 4.555387 2.875640 2.187602 4.225817 3.302589 6.356994 5.760949 1.104195 2.876241 7.248707 6.981505 4.058394 3.538852 5.881050 1.756837 0.000000 5.874186 7.227769 3.885148 4.858592 3.998315 3.499061 2.161538 4.630903 2.571498 6.249075 4.907664 1.103759 4.096920 6.851823 6.263549 5.464276 2.275087 4.741380 1.798638 1.794020 0.000000 5.000390 2.704542 8.292960 3.476308 3.951624 5.961772 6.237178 4.714038 5.379963 2.170472 3.441480 7.714514 7.259237 1.096917 2.195350 7.597343 5.983891 4.350585 8.243635 8.313198 7.948555 0.000000 6.243631 4.631141 8.555326 3.959483 3.456571 6.239011 5.915008 5.405424 4.662793 3.420099 2.166344 7.165726 7.725989 2.181137 1.094771 8.449043 4.806192 2.504725 7.766530 7.906229 7.048143 2.512559 0.000000 2.607908 4.849076 3.272713 4.258682 5.132544 2.797049 4.025276 2.974884 4.998194 5.088429 6.459821 4.725093 2.195804 6.401529 6.992765 1.102305 5.960064 7.219327 5.115467 4.329826 5.675083 7.139858 8.061145 0.000000 2.476242 4.958382 2.975582 4.645248 5.655174 3.108404 4.495784 3.228420 5.553615 5.398947 7.018801 5.173305 2.161181 6.788558 7.494716 1.104365 6.563322 7.830236 5.206243 4.967963 6.238575 7.475264 8.585184 1.768630 0.000000 3.857982 6.348863 2.523762 5.567402 6.277998 3.490070 4.562735 4.158281 5.821448 6.556813 7.691051 4.768176 2.141638 7.892629 8.387430 1.102648 6.681078 8.345403 4.847980 4.205919 5.813895 8.687012 9.473108 1.817327 1.797247 0.000000 1.007509 1.649543 5.017867 2.470122 3.905083 3.255155 4.444352 1.972169 4.662161 2.421460 4.870413 5.824890 3.858234 3.775775 4.822042 3.697929 5.739821 5.910330 6.144983 6.076778 6.602528 4.270325 5.838086 3.406428 3.314388 4.778114 0.000000 3.474972 0.986058 7.355551 3.282398 4.475559 5.274818 6.081970 3.858439 5.731928 2.019767 4.721020 7.590261 6.218350 2.540926 3.958803 6.169085 6.640001 5.802331 8.012386 8.007410 8.131958 2.364827 4.667148 5.721993 5.809832 7.247803 2.511589 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:12,16,15,11,14,9,7,13,5,10,6,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:28OOO1C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s5s7;s2s4;s5;s7;s3s6;s10;s11s14;s13;s9;s11;s12;s12;s12;s14;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9310826 0.4100016 0.2898868 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= 7260 NPrTT= 37500 LenC2= 6709 LenP2D= 22676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.030017695231 -727.087789666445 -0.057771971213 -726.954919456817 0.132870209628 -727.126268668688 -0.171349211871 -727.300582707038 -0.174314038350 -727.338037559827 -0.037454852789 -727.343039998272 -0.005002438446 -727.344481174963 -0.001441176690 -727.344680979933 -0.000199804971 -727.344709723500 -0.000028743567 -727.344713010336 -0.000003286836 -727.344850339414 -0.000137329078 -727.344850462771 -0.000000123357 -727.344850494593 -0.000000031822 -727.344850668660 -0.000000174068 -727.344850690733 -0.000000022073 -727.344850692129 -0.000000001397 -727.344850692183 -0.000000000054 -727.344850692201 -0.000000000018 -727.344850692217 -0.000000000016 -727.344850692 20 7.238215089250e+02 -3.803482836923e+03 1.299292899334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 7.89D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.71D+02 2.01D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 9.54D-01 8.28D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 3.42D-04 1.66D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 5.84D-08 2.91D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 8.98D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.86D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.15D-15 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.669 -3.967 168.896 2.117 0.166 71.170 517.469 -26.802 367.344 18.262 1.616 114.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.500S 2017-07-25T06:28:38.000+02:00 -18.83573 -18.78438 -18.73732 -9.99577 -9.98338 -9.97822 -9.93434 -9.93069 -9.92607 -9.92485 -9.92455 -9.91481 -9.91424 -9.89953 -9.87826 -9.87719 -1.00990 -0.96898 -0.93210 -0.80662 -0.76169 -0.71141 -0.70260 -0.68029 -0.64650 -0.62479 -0.59006 -0.57882 -0.56109 -0.51686 -0.50517 -0.47652 -0.45452 -0.44895 -0.43177 -0.41599 -0.39869 -0.39675 -0.38195 -0.37790 -0.36327 -0.35697 -0.35656 -0.34974 -0.34354 -0.33920 -0.32667 -0.32019 -0.31691 -0.31230 -0.29528 -0.28033 -0.27229 -0.23598 -0.22659 -0.18695 -0.18316 -0.08533 -0.06353 -0.03065 -0.00297 -0.00120 0.04928 0.06872 0.09230 0.10657 0.10959 0.12340 0.12858 0.12986 0.13236 0.14607 0.15206 0.17196 0.17830 0.18396 0.19075 0.19421 0.19711 0.20311 0.21625 0.22186 0.23398 0.24737 0.25279 0.25802 0.26097 0.26452 0.26665 0.27659 0.29327 0.30328 0.31127 0.31248 0.31953 0.33993 0.34559 0.34911 0.35648 0.36216 0.36495 0.37173 0.37539 0.37943 0.38811 0.39409 0.40000 0.41438 0.42614 0.43063 0.44586 0.45738 0.46486 0.46778 0.47798 0.48935 0.50806 0.53111 0.54105 0.54259 0.56610 0.56870 0.57934 0.58619 0.61804 0.62897 0.66211 0.67545 0.68543 0.70052 0.71859 0.73059 0.76710 0.78539 0.79771 0.80661 0.83858 0.84799 0.87920 0.90043 0.91040 0.93400 0.95363 0.96356 0.98566 1.02416 1.03431 1.04697 1.06932 1.08528 1.10707 1.11883 1.12978 1.13673 1.15401 1.16285 1.18485 1.18937 1.21296 1.24029 1.27289 1.33660 1.34507 1.37497 1.42488 1.67383 1.68389 1.75480 22.24920 22.47415 22.53370 22.55881 22.59724 22.61830 22.63791 22.64140 22.67308 22.69772 22.74287 22.75999 22.80462 41.47411 41.54108 41.55973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.435948 -0.554942 -0.231861 0.032111 0.522203 0.035329 0.447289 0.033812 -0.759519 0.277402 -0.481630 -0.810809 0.107427 -0.432872 -0.210782 -0.730359 0.243951 0.249887 0.265580 0.233044 0.214055 0.223804 0.231714 0.232897 0.259183 0.235647 0.413715 0.389669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.022233 -0.165273 -0.231861 0.032111 0.522203 0.035329 0.447289 0.033812 -0.515568 0.277402 -0.231742 -0.098129 0.107427 -0.209068 0.020932 -0.002632 0.00000 2.54022785e+00 -5.55730264e-01 4.76929583e-01 2.45668960e+02 -3.96711277e+00 1.68895802e+02 2.11651710e+00 1.66217777e-01 7.11702353e+01 -9.0882 -2.1751 -0.0007 -0.0007 -0.0005 7.0328 55.3008 58.8622 90.8457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.2920 58.8442 90.8435 135.8611 165.8223 181.4593 199.9340 225.0662 264.2810 289.4632 302.9175 313.7860 320.1693 361.1748 389.9026 404.6548 474.0235 486.5629 498.7810 522.7437 543.1764 576.9139 584.2711 616.1836 622.0559 640.7977 695.3379 736.0564 758.1086 763.2186 801.3009 845.8865 847.0688 899.1204 950.7184 969.6348 1002.8077 1008.7070 1019.8223 1043.1903 1049.3204 1059.3057 1100.4727 1151.3954 1181.8778 1193.3985 1251.2716 1265.9011 1292.0582 1343.8328 1348.3398 1369.7472 1402.4679 1405.2266 1425.2313 1435.3046 1437.0749 1445.1331 1451.9623 1469.4345 1483.2301 1502.6233 1576.1846 1589.3508 1611.2071 1638.8592 2993.1387 2998.3992 3080.6249 3093.2455 3093.7024 3117.9018 3124.3784 3131.8957 3139.6856 3164.4637 3230.1565 3619.7425 4.0617 5.7627 5.0837 3.8739 1.3388 1.1766 2.1466 4.4680 3.5145 2.1877 3.6902 4.0799 1.7809 5.0464 5.4018 4.9659 4.7037 5.2411 3.9190 4.7811 4.0952 6.4106 3.3000 3.9645 3.9485 4.7164 2.9101 1.1152 4.8079 1.6155 3.2373 2.2954 1.9753 1.6326 2.8031 1.3568 2.0733 2.8362 1.9317 2.0325 1.7440 2.9354 2.4662 1.3494 1.2491 1.8218 1.9839 3.1167 3.1736 3.6825 2.6722 1.2176 1.7216 1.6255 4.1270 1.3644 1.9016 1.0783 1.1145 1.3202 1.9661 3.5915 7.0527 6.0229 4.8728 6.0224 1.0367 1.0347 1.0973 1.0975 1.0980 1.1029 1.0887 1.0915 1.0896 1.0994 1.0669 1.0666 0.0073 0.0118 0.0247 0.0421 0.0217 0.0228 0.0506 0.1333 0.1446 0.1080 0.1995 0.2367 0.1076 0.3879 0.4838 0.4791 0.6227 0.7311 0.5744 0.7698 0.7119 1.2571 0.6637 0.8869 0.9002 1.1410 0.8290 0.3560 1.6280 0.5544 1.2247 0.9677 0.8351 0.7776 1.4928 0.7516 1.2284 1.7002 1.1837 1.3032 1.1314 1.9407 1.7597 1.0540 1.0280 1.5287 1.8301 2.9427 3.1215 3.9182 2.8623 1.3459 1.9951 1.8912 4.9392 1.6560 2.3138 1.3268 1.3844 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