Gaussian 09 GINC-KIMIK2077 CBGUSER 000090405 EM64L-G09RevD.01 16-Jun-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 174.13449999999995 0 1 AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8770.inp" -scrdir="/scratch/" chk=000090405.chk nprocshared=4 mem=3GB #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 000090405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 7 3 8 23 4 5 6 7 15 16 17 18 19 20 21 22 9 24 25 26 10 11 12 27 13 28 14 29 14 30 31 1.2276 1.4754 1.45 1.0201 1.5468 1.5354 1.5345 1.5278 1.0978 1.0953 1.0972 1.0962 1.0952 1.0955 1.0963 1.0965 1.4943 1.0922 1.0934 1.0977 1.3752 1.3754 1.3949 1.0849 1.3949 1.0856 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 8 2 2 2 4 4 5 3 3 3 7 7 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 4 2 2 2 24 24 25 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 23 23 4 5 6 5 6 6 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 9 9 24 25 26 25 26 26 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 110.2696 109.4339 109.2527 106.6131 107.7064 106.9742 112.3147 112.1452 110.752 116.9544 108.3427 111.8642 108.5853 102.4252 108.2946 112.0059 110.7713 113.2049 105.5617 108.4555 106.4083 111.1456 111.398 111.4727 107.4819 107.3573 107.7819 122.9399 118.601 118.4585 116.0315 113.549 106.9685 110.4281 104.7789 103.8756 118.5471 118.554 122.8989 118.5499 122.9815 118.4581 118.5433 122.2172 119.2385 120.0062 120.0187 119.9746 120.0031 120.0114 119.9855 119.9985 120.0072 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 23 23 23 3 3 3 23 23 23 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 15 15 16 16 1 1 4 4 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 6 4 5 6 24 25 26 24 25 26 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 9 1 9 1 9 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 60.286 -60.4573 -179.5574 -179.5127 59.744 -59.3561 54.0986 -75.4395 170.5758 -66.2118 164.2502 50.2655 -177.7506 59.2044 -60.0952 -60.0057 176.9493 57.6497 65.4833 -57.5617 -176.8613 -41.8154 -159.3808 81.1925 -158.9096 83.5251 -35.9017 74.8444 -42.721 -162.1477 -179.8529 -60.0181 60.42 -63.3039 56.5308 176.969 63.0364 -177.1289 -56.6907 28.4405 -151.8382 151.3607 -28.918 -94.2332 85.4881 149.7472 -30.2879 -29.9864 149.9785 179.9846 -1.2109 0.0213 178.8258 -179.9737 -0.3385 -0.0104 179.6248 -0.0169 179.7263 -178.8763 0.8669 -0.0047 179.9299 -179.6511 0.2836 0.0025 179.9606 -179.7408 0.2173 0.0085 -179.9496 -179.9262 0.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6516 LenP2D= 21899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00280 0.00315 0.00631 0.00738 0.01010 0.01039 0.01902 0.02132 0.02152 0.02157 0.02157 0.02165 0.02208 0.02277 0.02296 0.02366 0.03471 0.03710 0.04912 0.05436 0.05482 0.05563 0.05645 0.05695 0.06039 0.06444 0.06854 0.07624 0.09924 0.12515 0.13102 0.14521 0.15501 0.15751 0.15944 0.15958 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16052 0.16131 0.16345 0.16689 0.21986 0.21999 0.23083 0.23426 0.24960 0.25643 0.26040 0.27876 0.28967 0.29344 0.29852 0.32471 0.33593 0.33817 0.33852 0.34007 0.34065 0.34100 0.34173 0.34239 0.34306 0.34531 0.34580 0.35259 0.35269 0.35286 0.35306 0.35399 0.36322 0.37734 0.40908 0.42507 0.43350 0.44236 0.46389 0.46526 0.48602 0.49712 0.86944 RFO step: Lambda=-4.40967244D-07. 1 2 3 0.00142006 0.00000166 0.00000000 0.00000155 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.39680 2.83803 2.78902 1.94455 2.93977 2.93920 2.92591 2.88931 2.09548 2.09888 2.09171 2.08365 2.09036 2.08060 2.08856 2.09379 2.85338 2.10756 2.08973 2.08843 2.68695 2.68698 2.66765 2.06871 2.66156 2.06951 2.67298 2.07040 2.67657 2.07029 2.07097 2.07929 1.91823 1.94570 1.85270 1.97444 1.84692 1.94261 1.92642 1.91765 2.06386 1.86939 1.90837 1.90267 1.86770 1.83973 1.92164 1.92287 1.94799 1.89612 1.88531 1.88862 1.93169 1.92719 1.92248 1.90759 1.88782 1.88604 2.14428 2.08628 2.05262 2.01311 1.92798 1.89583 1.87633 1.88082 1.86371 2.14534 2.06106 2.07679 2.10092 2.10149 2.08077 2.10537 2.05795 2.11986 2.09688 2.09274 2.09356 2.09428 2.09485 2.09405 2.09213 2.09480 2.09625 1.23417 -0.90112 -3.00156 -2.77365 1.37425 -0.72619 1.01336 -1.11841 3.12611 -1.24965 2.90177 0.86310 3.03778 0.88176 -1.10346 -1.09004 3.03713 1.05190 1.04415 -1.11187 -3.09709 -1.01073 -3.10172 1.08287 -3.09503 1.09717 -1.00142 1.04891 -1.04208 -3.14067 -3.12957 -1.01495 1.06681 -1.13228 0.98234 3.06410 1.01651 3.13113 -1.07029 0.07419 -3.07188 2.21353 -0.93254 -2.08808 1.04904 -3.13934 0.00509 0.00657 -3.13218 -3.13892 0.00413 -0.00019 -3.14033 3.13936 -0.00280 0.00049 3.14152 -0.00031 -3.14040 3.13984 -0.00025 -0.00029 3.14103 -3.14130 0.00002 0.00052 -3.14082 3.14061 -0.00073 -0.00022 3.14112 -3.14154 -0.00020 -0.00019 0.00006 0.00000 -0.00003 -0.00007 -0.00003 -0.00006 -0.00007 -0.00003 -0.00004 -0.00006 -0.00004 0.00001 -0.00005 -0.00002 -0.00001 -0.00008 -0.00006 -0.00001 -0.00010 -0.00009 -0.00004 -0.00011 0.00001 -0.00008 -0.00002 -0.00006 -0.00002 -0.00007 -0.00003 -0.00002 -0.00014 0.00005 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00007 0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00007 -0.00001 0.00000 0.00001 -0.00009 -0.00003 0.00006 0.00000 0.00005 -0.00009 0.00010 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00005 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00010 -0.00014 0.00006 0.00011 -0.00009 0.00004 0.00004 -0.00005 0.00006 -0.00005 0.00004 0.00000 0.00001 -0.00004 -0.00009 0.00003 0.00014 -0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00004 -0.00001 -0.00007 0.00000 0.00007 -0.00001 -0.00003 0.00005 -0.00005 0.00001 0.00003 0.00008 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00029 -0.00011 -0.00027 -0.00016 0.00002 -0.00014 0.00009 0.00019 0.00014 0.00000 0.00010 0.00005 -0.00011 -0.00018 -0.00020 -0.00020 -0.00027 -0.00028 -0.00018 -0.00026 -0.00027 -0.00044 -0.00054 -0.00046 -0.00023 -0.00033 -0.00024 -0.00024 -0.00034 -0.00025 0.00047 0.00055 0.00050 0.00038 0.00046 0.00041 0.00032 0.00039 0.00035 -0.00072 -0.00092 -0.00064 -0.00084 -0.00062 -0.00081 -0.00004 0.00000 0.00015 0.00019 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00021 0.00024 0.00000 -0.00006 -0.00020 -0.00005 -0.00022 -0.00012 -0.00007 -0.00012 -0.00016 -0.00012 0.00004 -0.00014 -0.00003 -0.00001 -0.00018 -0.00013 -0.00001 -0.00025 -0.00014 -0.00005 -0.00021 0.00004 -0.00013 -0.00005 -0.00010 -0.00004 -0.00012 -0.00006 -0.00005 -0.00067 -0.00026 -0.00048 0.00022 0.00023 -0.00026 -0.00014 0.00010 -0.00014 -0.00018 0.00040 0.00002 -0.00044 0.00007 0.00016 -0.00025 -0.00017 0.00012 0.00064 -0.00016 -0.00015 0.00010 -0.00053 -0.00026 0.00053 -0.00005 0.00023 -0.00019 0.00037 -0.00018 0.00002 -0.00008 -0.00015 -0.00009 0.00010 0.00023 -0.00015 0.00023 -0.00007 0.00003 -0.00023 0.00020 0.00005 -0.00021 0.00016 0.00005 -0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00004 -0.00007 0.00011 0.00178 0.00166 0.00188 0.00018 0.00006 0.00027 -0.00051 -0.00034 -0.00048 0.00103 0.00119 0.00106 0.00040 0.00079 0.00038 0.00075 0.00114 0.00073 0.00054 0.00093 0.00052 0.00093 0.00040 0.00064 0.00058 0.00006 0.00029 0.00065 0.00012 0.00036 0.00243 0.00281 0.00259 0.00259 0.00298 0.00275 0.00239 0.00277 0.00255 -0.00007 0.00004 -0.00005 0.00006 -0.00004 0.00008 0.00096 0.00063 0.00085 0.00052 -0.00015 0.00019 0.00018 0.00052 0.00016 0.00026 -0.00016 -0.00006 -0.00007 -0.00018 -0.00040 -0.00052 0.00002 -0.00014 -0.00009 -0.00024 -0.00007 0.00003 0.00004 0.00014 0.00010 -0.00001 0.00025 0.00015 -0.00023 0.00023 0.00004 -0.00007 -0.00026 -0.00007 -0.00015 -0.00016 -0.00008 -0.00013 -0.00017 -0.00015 0.00005 -0.00017 -0.00003 -0.00002 -0.00018 -0.00015 0.00001 -0.00029 -0.00013 -0.00005 -0.00024 0.00003 -0.00016 -0.00005 -0.00012 -0.00005 -0.00014 -0.00007 -0.00005 -0.00071 -0.00024 -0.00038 0.00007 0.00029 -0.00015 -0.00023 0.00014 -0.00010 -0.00023 0.00046 -0.00003 -0.00040 0.00007 0.00017 -0.00029 -0.00026 0.00015 0.00079 -0.00017 -0.00019 0.00016 -0.00055 -0.00029 0.00057 -0.00009 0.00021 -0.00026 0.00037 -0.00011 0.00001 -0.00010 -0.00010 -0.00014 0.00011 0.00026 -0.00008 0.00019 -0.00012 0.00005 -0.00025 0.00020 0.00008 -0.00026 0.00019 0.00006 -0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00005 -0.00007 0.00012 0.00149 0.00155 0.00161 0.00001 0.00007 0.00013 -0.00041 -0.00015 -0.00034 0.00103 0.00129 0.00110 0.00029 0.00061 0.00018 0.00055 0.00087 0.00045 0.00036 0.00068 0.00025 0.00049 -0.00014 0.00018 0.00036 -0.00027 0.00005 0.00041 -0.00021 0.00010 0.00290 0.00336 0.00310 0.00298 0.00344 0.00317 0.00271 0.00316 0.00290 -0.00080 -0.00088 -0.00069 -0.00077 -0.00065 -0.00073 0.00092 0.00063 0.00100 0.00071 -0.00010 0.00021 0.00019 0.00051 0.00011 0.00024 -0.00017 -0.00004 -0.00007 -0.00023 -0.00038 -0.00054 0.00003 -0.00016 -0.00011 -0.00029 -0.00007 0.00004 0.00008 0.00019 0.00010 -0.00001 0.00028 0.00017 2.39657 2.83826 2.78906 1.94448 2.93951 2.93913 2.92576 2.88916 2.09540 2.09876 2.09154 2.08350 2.09041 2.08043 2.08853 2.09377 2.85320 2.10740 2.08973 2.08814 2.68682 2.68693 2.66740 2.06874 2.66140 2.06945 2.67286 2.07035 2.67643 2.07022 2.07092 2.07858 1.91799 1.94532 1.85277 1.97473 1.84677 1.94238 1.92656 1.91755 2.06363 1.86985 1.90834 1.90227 1.86777 1.83990 1.92135 1.92261 1.94814 1.89691 1.88513 1.88843 1.93185 1.92664 1.92219 1.90816 1.88773 1.88625 2.14403 2.08665 2.05250 2.01311 1.92788 1.89573 1.87619 1.88093 1.86397 2.14526 2.06125 2.07667 2.10097 2.10124 2.08097 2.10544 2.05769 2.12005 2.09694 2.09272 2.09352 2.09426 2.09480 2.09412 2.09208 2.09473 2.09637 1.23566 -0.89956 -2.99995 -2.77364 1.37433 -0.72605 1.01294 -1.11855 3.12577 -1.24863 2.90306 0.86420 3.03807 0.88237 -1.10328 -1.08949 3.03800 1.05235 1.04451 -1.11119 -3.09684 -1.01024 -3.10186 1.08305 -3.09467 1.09690 -1.00138 1.04932 -1.04229 -3.14057 -3.12667 -1.01158 1.06990 -1.12931 0.98577 3.06726 1.01922 3.13430 -1.06740 0.07339 -3.07276 2.21283 -0.93331 -2.08873 1.04831 -3.13843 0.00572 0.00757 -3.13148 -3.13902 0.00435 0.00000 -3.13982 3.13947 -0.00256 0.00032 3.14148 -0.00039 -3.14063 3.13946 -0.00079 -0.00027 3.14087 -3.14141 -0.00027 0.00044 -3.14078 3.14069 -0.00054 -0.00012 3.14111 -3.14126 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000038 0.007418 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.594528e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 7 3 8 23 4 5 6 7 15 16 17 18 19 20 21 22 9 24 25 26 10 11 12 27 13 28 14 29 14 30 31 1.2683 1.5018 1.4759 1.029 1.5557 1.5554 1.5483 1.529 1.1089 1.1107 1.1069 1.1026 1.1062 1.101 1.1052 1.108 1.5099 1.1153 1.1058 1.1051 1.4219 1.4219 1.4117 1.0947 1.4084 1.0951 1.4145 1.0956 1.4164 1.0956 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 8 2 2 2 4 4 5 3 3 3 7 7 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 4 2 2 2 24 24 25 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 23 23 4 5 6 5 6 6 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 9 9 24 25 26 25 26 26 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 119.1346 109.9067 111.4804 106.1518 113.1274 105.8207 111.3032 110.3757 109.8733 118.2505 107.1081 109.3413 109.0149 107.0116 105.4086 110.1019 110.1723 111.6115 108.6398 108.0201 108.2097 110.6777 110.4199 110.1499 109.297 108.1639 108.0621 122.8585 119.5348 117.6063 115.3425 110.4654 108.6232 107.5059 107.7629 106.7828 122.9187 118.0901 118.9911 120.374 120.4065 119.2195 120.6286 117.9121 121.4593 120.1424 119.9054 119.9521 119.9936 120.026 119.9803 119.8703 120.0233 120.1064 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 23 23 23 3 3 3 23 23 23 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 15 15 16 16 1 1 4 4 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 6 4 5 6 24 25 26 24 25 26 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 9 1 9 1 9 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 70.7125 -51.6301 -171.9765 -158.9185 78.7389 -41.6075 58.061 -64.08 179.113 -71.5999 166.2591 49.452 174.0519 50.5212 -63.2239 -62.4547 174.0146 60.2696 59.8255 -63.7052 -177.4502 -57.9107 -177.7156 62.044 -177.3319 62.8633 -57.3772 60.0982 -59.7067 -179.9471 -179.3112 -58.1522 61.1236 -64.875 56.2839 175.5597 58.2418 179.4008 -61.3234 4.2506 -176.0057 126.8257 -53.4306 -119.6379 60.1058 -179.871 0.2917 0.3764 -179.4609 -179.8468 0.2367 -0.0108 -179.9274 179.8721 -0.1602 0.0282 179.996 -0.018 -179.9318 179.8995 -0.0143 -0.0168 179.9677 -179.9833 0.0012 0.0297 -179.9557 179.9434 -0.042 -0.0123 179.9731 -179.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.373635 0.000000 2.975517 1.475434 0.000000 2.425029 2.423748 1.546816 0.000000 2.943471 2.431548 1.535421 2.560021 0.000000 3.419252 2.419403 1.534492 2.556712 2.526228 0.000000 1.227610 3.844875 2.620897 1.527772 3.146997 3.195004 0.000000 4.770362 1.450040 2.400393 2.811600 2.829230 3.725743 4.222096 0.000000 2.344401 4.990607 3.933201 2.596676 4.631883 4.317841 1.494290 5.312408 0.000000 3.517601 5.200409 4.474752 2.957065 5.335927 5.050924 2.467451 5.300196 1.375248 0.000000 2.806513 6.117080 4.922294 3.790266 5.508670 4.994071 2.467634 6.575956 1.375360 2.416123 0.000000 4.686295 6.508144 5.823639 4.326955 6.716976 6.264845 3.746498 6.607471 2.381294 1.394869 2.789819 0.000000 4.179075 7.261430 6.174067 4.933899 6.854963 6.218986 3.746579 7.668633 2.381302 2.789729 1.394861 2.415932 0.000000 4.950507 7.429483 6.554570 5.149928 7.374077 6.769813 4.243899 7.682153 2.749610 2.415905 2.416136 1.394691 1.395009 0.000000 3.240983 2.632765 2.160239 1.097814 3.490934 2.760727 2.146717 3.163926 2.668744 2.710336 3.854244 3.943967 4.802351 4.838662 0.000000 2.877128 2.692061 2.203224 1.095297 2.818799 3.515026 2.062489 2.470328 2.962607 3.003959 4.272842 4.371431 5.323706 5.363567 1.777573 0.000000 3.996841 2.572244 2.196311 3.495593 1.097178 2.920942 4.223459 2.979788 5.701480 6.367524 6.566609 7.752536 7.916819 8.436061 4.309010 3.715418 0.000000 2.495156 3.369468 2.180118 3.012467 1.096181 2.653108 3.086991 3.902717 4.555738 5.498356 5.186552 6.824513 6.575888 7.285579 3.960896 3.436592 1.746633 0.000000 2.998545 2.896736 2.209557 2.692892 1.095200 3.482159 3.195468 2.738414 4.617686 5.193977 5.585072 6.573742 6.886900 7.310264 3.726424 2.525281 1.778779 1.754802 0.000000 2.874765 3.389729 2.183451 2.845200 2.809678 1.095452 2.917667 4.564254 3.978711 4.956561 4.390268 6.104126 5.653887 6.400028 3.161023 3.858023 3.362686 2.500678 3.720955 0.000000 4.028064 2.681013 2.187241 2.796351 3.489098 1.096286 3.525479 4.038195 4.345300 4.899861 5.017363 5.991108 6.087428 6.512862 2.549383 3.797877 3.888061 3.705960 4.349550 1.767310 0.000000 4.265140 2.685464 2.188302 3.515462 2.764683 1.096455 4.206431 4.037174 5.394047 6.136094 6.026076 7.359108 7.267520 7.857432 3.757505 4.363417 2.738592 2.885387 3.831912 1.766036 1.771508 0.000000 4.995041 1.020148 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13246 0.85921 0.97181 0.85780 1.35163 1.06901 0.97754 0.42744 0.22469 0.31868 1.15940 0.83087 0.83888 0.77977 0.96399 1.00614 1.07419 0.16227 0.17584 0.29439 1.17441 0.81395 0.73462 0.47173 0.82944 0.83064 0.88479 0.03612 -0.06727 -0.03790 1.17421 0.81404 0.72365 0.67085 0.87543 0.90093 0.92583 0.10418 0.17399 0.23449 1.17421 0.81425 0.72420 0.69759 0.90403 0.92527 0.89795 0.20326 0.26104 0.17207 1.17422 0.81422 0.72578 0.70141 0.92399 0.91773 0.88470 0.22865 0.21832 0.16997 1.17459 0.81366 0.79032 0.37117 0.94383 0.83759 0.69859 0.04178 0.08537 0.15240 1.17419 0.81436 0.73104 0.69438 0.94770 0.90034 0.86792 0.25254 0.17321 0.14769 1.17428 0.81378 0.75904 0.39855 0.91611 0.94028 0.79487 -0.08865 -0.25432 0.19893 1.17432 0.81396 0.75309 0.53868 0.93899 0.94065 0.76847 0.08226 0.11262 0.24216 1.17434 0.81396 0.75452 0.53648 0.92123 0.96079 0.75718 0.05511 0.20220 0.20875 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AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.420979 0.000000 2.970502 1.501823 0.000000 2.459816 2.444462 1.555658 0.000000 3.104012 2.551383 1.555357 2.568523 0.000000 3.104120 2.433242 1.548324 2.548460 2.540421 0.000000 1.268331 3.877408 2.647536 1.528959 3.193658 3.146288 0.000000 5.251237 1.475885 2.567487 3.108259 3.071612 3.829758 4.574238 0.000000 2.403477 5.032847 4.014686 2.599474 4.612049 4.518938 1.509943 5.547061 0.000000 3.705732 5.201612 4.548199 2.995524 5.342710 5.226858 2.575880 5.491713 1.421872 0.000000 2.808741 6.324666 5.161203 3.892120 5.555725 5.466970 2.514666 6.888404 1.421890 2.450156 0.000000 4.862001 6.571082 5.959695 4.407126 6.716609 6.587575 3.862203 6.779745 2.458525 1.411658 2.824935 0.000000 4.217135 7.489780 6.437888 5.058140 6.885352 6.777669 3.820594 7.951761 2.458869 2.828769 1.408435 2.449994 0.000000 5.069228 7.598152 6.777392 5.268133 7.388300 7.262505 4.349924 7.907614 2.840902 2.449264 2.446285 1.414482 1.416379 0.000000 3.197079 2.558998 2.159773 1.108881 3.502182 2.779934 2.161510 3.316458 2.815268 2.841933 4.165245 4.185663 5.174991 5.185681 0.000000 3.137570 2.701618 2.190476 1.110681 2.808007 3.508358 2.136584 2.791105 2.832437 2.913401 4.159756 4.254318 5.186897 5.227676 1.765704 0.000000 3.999556 2.800292 2.197208 3.527852 1.106884 2.784550 4.218066 3.335410 5.674028 6.404072 6.590592 7.791043 7.942962 8.472845 4.333158 3.805568 0.000000 2.411328 3.494757 2.194927 2.838532 1.102621 2.780677 2.892756 4.110209 4.309357 5.285829 5.011002 6.600236 6.380397 7.070487 3.852314 3.202004 1.794752 0.000000 3.633659 2.854725 2.215876 2.818099 1.106173 3.516896 3.515021 2.815761 4.740409 5.306709 5.725977 6.624829 6.963489 7.354741 3.795072 2.603407 1.790629 1.789326 0.000000 2.428056 3.410533 2.193953 2.838360 2.773966 1.101008 2.862142 4.711381 4.233533 5.193290 4.935204 6.494137 6.287691 6.964007 3.224524 3.851898 3.117048 2.558598 3.798865 0.000000 3.621735 2.659438 2.193834 2.766062 3.508138 1.105218 3.422812 4.105926 4.564214 5.082919 5.560408 6.377077 6.761964 7.116554 2.540840 3.776642 3.802160 3.794136 4.375390 1.799438 0.000000 4.011247 2.681627 2.192455 3.513171 2.794043 1.107987 4.187871 4.043746 5.601902 6.306620 6.522196 7.678750 7.854587 8.364819 3.761216 4.353724 2.579871 3.147368 3.812316 1.788974 1.791226 0.000000 5.017227 1.029010 2.089667 3.329836 2.916912 2.484421 4.655591 2.085507 5.899948 6.149079 7.136591 7.523145 8.347702 8.518964 3.406720 3.700188 2.775583 3.863457 3.385344 3.540214 2.721698 2.297226 0.000000 5.441726 2.197987 2.923016 3.627152 2.825220 4.249988 4.935370 1.115271 5.990487 6.074427 7.245928 7.364067 8.354996 8.409405 4.104308 3.208022 2.932958 3.879509 2.319150 5.020608 4.762298 4.331791 2.598596 0.000000 5.124901 2.131291 2.886765 2.836155 3.467218 4.274081 4.250189 1.105836 4.969063 4.711839 6.339278 5.917057 7.278595 7.100856 2.984131 2.208420 4.010648 4.366320 3.036455 5.044736 4.456162 4.726233 2.988678 1.791276 0.000000 6.269957 2.107447 3.481167 4.046341 4.075582 4.528739 5.556072 1.105149 6.463698 6.268822 7.840307 7.498384 8.852645 8.705737 4.034947 3.763527 4.165704 5.141397 3.862713 5.512288 4.642811 4.603119 2.361054 1.793663 1.774820 0.000000 4.070228 4.496770 4.130843 2.629858 5.068176 4.954287 2.815155 4.663736 2.189919 1.094712 3.448109 2.167931 3.923409 3.435482 2.277958 2.391604 6.077642 5.238984 4.972334 5.152155 4.748440 5.978887 5.468233 5.345583 3.827871 5.344415 0.000000 2.434629 6.532838 5.212743 4.189163 5.413999 5.350335 2.670486 7.205062 2.163090 3.431353 1.095135 3.919761 2.189286 3.448889 4.619455 4.588209 6.375932 4.687781 5.696728 4.633931 5.578598 6.331483 7.252011 7.463512 6.791991 8.206006 4.339906 0.000000 5.835070 6.979955 6.577845 5.038248 7.412640 7.275895 4.748685 7.049845 3.449991 2.176084 3.920545 1.095611 3.442951 2.179129 4.678428 4.765843 8.468000 7.418028 7.246024 7.306565 6.982084 8.344962 7.943841 7.694985 6.108578 7.648810 2.492293 5.015352 0.000000 4.863992 8.464547 7.334307 6.026742 7.682531 7.579753 4.688686 8.963453 3.450484 3.924322 2.174432 3.442786 1.095553 2.181092 6.190819 6.191872 8.714953 7.068443 7.789142 6.979071 7.598083 8.630846 9.291612 9.319703 8.318695 9.889666 5.018953 2.528226 4.348192 0.000000 6.139885 8.633698 7.857906 6.337564 8.470764 8.338153 5.445747 8.893329 3.936812 3.441692 3.439415 2.180141 2.182742 1.095910 6.206236 6.252056 9.559178 8.150442 8.402700 8.037764 8.152053 9.442876 9.562903 9.405620 8.040961 9.654874 4.337720 4.358537 2.509835 2.513547 0.000000 1.4360178 0.3368257 0.2950729 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7021 NPrTT= 35325 LenC2= 6479 LenP2D= 21675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.00D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.282864549874 -596.399951668857 -0.117087118982 -596.525891820069 -0.125940151213 -595.193510910531 1.332380909538 -596.435712805793 -1.242201895262 -596.605565142291 -0.169852336498 -596.610106692954 -0.004541550662 -596.610523685772 -0.000416992818 -596.610630230008 -0.000106544236 -596.610517357344 0.000112872663 -596.610516851511 0.000000505833 -596.610517850970 -0.000000999459 -596.610517998082 -0.000000147112 -596.610518043759 -0.000000045678 -596.610518045155 -0.000000001396 -596.610518045368 -0.000000000212 -596.610518045387 -0.000000000019 -596.610518045 17 5.945127547230e+02 -3.154025864712e+03 1.080144375522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75295708e-01 -6.94066552e-01 -1.45506702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013708347 0.050609738 0.020934320 0.011777566 -0.011620213 -0.003907560 -0.003315192 0.006354036 0.000704136 0.010774449 0.010962091 -0.006266946 0.006466791 0.022978853 0.006904650 0.008874062 0.002989819 -0.000467817 0.003959367 -0.027339467 -0.020475625 -0.023635293 -0.031344023 -0.003071069 -0.046046856 0.003865218 0.004963012 0.013672391 -0.027886785 -0.001231301 0.022490398 0.019765993 -0.005202471 0.003434970 -0.014585600 0.001904737 0.008100329 0.010484299 -0.002514848 0.012483820 -0.003950535 -0.002197852 -0.000723675 -0.005437779 -0.002169384 -0.005620182 -0.007731171 0.004039294 -0.007515133 -0.003314962 -0.002790500 0.004544114 0.003106999 0.002271854 0.000638538 -0.001564133 0.004281636 0.002914469 0.005267825 0.001857985 0.000676280 -0.005315829 -0.003336041 -0.006638941 0.001322900 -0.000050157 -0.006894139 0.003622706 -0.006631888 0.001616977 0.006469572 0.011912464 0.006870059 0.000359979 0.001119028 -0.005397809 -0.006305920 -0.000481318 -0.006614631 -0.002128698 0.000498236 -0.006284731 0.004116867 0.001902612 0.002206116 -0.006237729 0.000411740 0.004641805 0.004373441 -0.001641558 0.006252428 -0.001887494 -0.001269368 0.050609738 0.011789718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.636186033860 -596.636371513266 -0.000185479407 -596.636371550114 -0.000000036848 -596.636409561558 -0.000038011444 -596.636409068491 0.000000493068 -596.636409945329 -0.000000876838 -596.636410014489 -0.000000069160 -596.636410071714 -0.000000057225 -596.636410073028 -0.000000001314 -596.636410073187 -0.000000000159 -596.636410073207 -0.000000000020 -596.636410073 11 5.934955577709e+02 -3.118272803401e+03 1.062963783278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 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 -18.751956 -13.973389 -9.989062 -9.936586 -9.922707 -9.921219 -9.920917 -9.918595 -9.916708 -9.913679 -9.908453 -9.900460 -9.871330 -9.868916 -0.946715 -0.816638 -0.787309 -0.713287 -0.694852 -0.685540 -0.646299 -0.611059 -0.587616 -0.573153 -0.554115 -0.514557 -0.482093 -0.456347 -0.430565 -0.413515 -0.412326 -0.407319 -0.401663 -0.384879 -0.383537 -0.374055 -0.369053 -0.354149 -0.345506 -0.334355 -0.325507 -0.321085 -0.320022 -0.306813 -0.303749 -0.301154 -0.284959 -0.280155 -0.238776 -0.235293 -0.200635 -0.162278 -0.095174 -0.047908 -0.008990 0.070832 0.085821 0.088799 0.100395 0.106351 0.115489 0.121270 0.124210 0.125857 0.131417 0.133556 0.153020 0.159359 0.163945 0.164267 0.167350 0.179128 0.190041 0.195042 0.200815 0.201755 0.210401 0.213947 0.221721 0.228315 0.237832 0.244305 0.262475 0.269888 0.274876 0.277732 0.290863 0.297564 0.303893 0.311963 0.323156 0.334770 0.341895 0.344379 0.348906 0.360526 0.371543 0.373066 0.374564 0.379217 0.385295 0.399239 0.401963 0.406336 0.420743 0.428410 0.441200 0.462672 0.465008 0.481880 0.493780 0.516124 0.518870 0.520571 0.550486 0.570958 0.580964 0.598433 0.612107 0.617685 0.637332 0.649188 0.668157 0.719330 0.733067 0.768371 0.808045 0.832921 0.849809 0.880742 0.906921 0.911325 0.923322 0.944410 0.965535 0.974103 0.979005 0.994473 1.011023 1.044636 1.045627 1.062809 1.083098 1.109557 1.121841 1.135964 1.170857 1.181302 1.194813 1.197499 1.203916 1.229515 1.278483 1.294143 1.309257 1.328279 1.455316 1.480661 1.498859 1.687329 22.311191 22.499222 22.534022 22.545239 22.588028 22.599930 22.648772 22.658815 22.669521 22.693471 22.705527 22.768551 31.528470 41.554534 29.116867 22.049263 15.955844 15.961886 15.953349 15.956056 15.954449 15.955548 15.955683 15.954394 15.958568 15.954423 15.955728 15.956050 2.615273 1.695466 1.509104 1.569929 1.569716 1.618938 1.472833 1.334013 1.466728 1.552775 1.464294 1.446547 1.214603 1.446690 1.198814 1.379688 1.162316 1.184904 1.363594 1.328755 1.185721 1.219631 1.078896 1.650244 1.114469 1.232410 1.163906 1.452634 1.042143 1.432710 1.319423 1.413579 1.332303 1.366807 1.176766 1.302371 2.334533 1.696143 1.729154 1.384428 1.694217 1.175408 1.231961 1.169182 1.723062 1.169788 1.224559 1.236679 1.182714 1.119722 1.190638 1.250505 1.172249 1.088271 1.290914 1.348505 1.198630 1.228035 1.170687 1.437829 1.227614 1.200712 1.295744 1.182989 1.355863 1.175280 1.194798 1.293103 1.452339 1.341775 1.404930 1.564777 1.698284 1.494095 1.683730 1.701887 1.321001 1.705651 1.968664 1.489155 1.682673 1.711643 1.884334 1.633547 1.707271 1.717329 1.851765 1.575558 2.184043 1.882789 2.295655 2.391136 2.288044 1.580883 2.048323 2.403999 1.832966 1.723110 2.294648 1.915840 2.238856 1.914005 2.301937 2.049533 3.315981 2.125899 2.106217 2.204041 2.441882 2.496789 2.519550 2.403505 2.275201 2.618462 2.556831 2.940425 2.913659 2.927714 2.950273 2.966673 2.982792 3.104229 2.979073 2.832775 2.849287 3.041113 2.620121 2.644133 2.714066 2.616435 2.670741 2.549810 2.728781 2.775574 2.664443 2.828940 2.606396 2.700614 2.761590 2.747494 2.886139 2.741974 3.154449 3.078271 3.490156 5.179124 57.410887 57.413454 57.402923 57.405182 57.404555 57.398909 57.398973 57.393718 57.393607 57.386542 57.392600 57.380034 80.071717 105.844206 5.934955577709D+02 PT2128.700S 2017-06-16T20:30:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.190275 -0.285739 0.329477 -0.597602 -0.773876 -0.758992 0.090709 -0.703378 0.347126 -0.365192 -0.384565 -0.258093 -0.233598 -0.235414 0.261010 0.244830 0.197776 0.261032 0.218628 0.232732 0.231768 0.207495 0.249082 0.221514 0.227382 0.224928 0.255850 0.274418 0.235479 0.237617 0.237871 0.00000 -9.92122 -9.92092 -9.91860 -9.91671 -9.91368 -9.90845 -9.90046 -9.87133 -9.86892 -0.94671 -0.81664 -0.78731 -0.71329 -0.69485 -0.68554 -0.64630 -0.61106 -0.58762 -0.57315 -0.55412 -0.51456 -0.48209 -0.45635 -0.43056 -0.41352 -0.41233 -0.40732 -0.40166 -0.38488 -0.38354 -0.37405 -0.36905 -0.35415 -0.34551 -0.33435 -0.32551 -0.32109 -0.32002 -0.30681 -0.30375 -0.30115 -0.28496 -0.28016 -0.23878 -0.23529 -0.20063 -0.16228 -0.09517 -0.04791 -0.00899 0.07083 0.08582 0.08880 0.10040 0.10635 0.11549 0.12127 0.12421 0.12586 0.13142 0.13356 0.15302 0.15936 0.16395 0.16427 0.16735 0.17913 0.19004 0.19504 0.20081 0.20176 0.21040 0.21395 0.22172 0.22832 0.23783 0.24431 0.26248 0.26989 0.27488 0.27773 0.29086 0.29756 0.30389 0.31196 0.32316 0.33477 0.34190 0.34438 0.34891 0.36053 0.37154 0.37307 0.37456 0.37922 0.38530 0.39924 0.40196 0.40634 0.42074 0.42841 0.44120 0.46267 0.46501 0.48188 0.49378 0.51612 0.51887 0.52057 0.55049 0.57096 0.58096 0.59843 0.61211 0.61769 0.63733 0.64919 0.66816 0.71933 0.73307 0.76837 0.80804 0.83292 0.84981 0.88074 0.90692 0.91132 0.92332 0.94441 0.96553 0.97410 0.97901 0.99447 1.01102 1.04464 1.04563 1.06281 1.08310 1.10956 1.12184 1.13596 1.17086 1.18130 1.19481 1.19750 1.20392 1.22951 1.27848 1.29414 1.30926 1.32828 1.45532 1.48066 1.49886 1.68733 22.31119 22.49922 22.53402 22.54524 22.58803 22.59993 22.64877 22.65882 22.66952 22.69347 22.70553 22.76855 31.52847 41.55453 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 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 -18.75196 -13.97339 -9.98906 -9.93659 -9.92271 -9.92122 -9.92092 -9.91860 -9.91671 -9.91368 -9.90845 -9.90046 -9.87133 -9.86892 -0.94671 -0.81664 -0.78731 -0.71329 -0.69485 -0.68554 -0.64630 -0.61106 -0.58762 -0.57315 -0.55412 -0.51456 -0.48209 -0.45635 -0.43056 -0.41352 -0.41233 -0.40732 -0.40166 -0.38488 -0.38354 -0.37405 -0.36905 -0.35415 -0.34551 -0.33435 -0.32551 -0.32109 -0.32002 -0.30681 -0.30375 -0.30115 -0.28496 -0.28016 -0.23878 -0.23529 -0.20063 -0.16228 -0.09517 -0.04791 -0.00899 0.07083 0.08582 0.08880 0.10040 0.10635 0.11549 0.12127 0.12421 0.12586 0.13142 0.13356 0.15302 0.15936 0.16395 0.16427 0.16735 0.17913 0.19004 0.19504 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0.51528 0.26541 0.51252 0.26690 0.51801 0.23168 0.50969 0.21235 0.51560 0.25458 0.51537 0.25198 0.51539 0.25181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.233227 -0.340499 0.289297 -0.573295 -0.741512 -0.753373 0.140723 -0.651774 0.283895 -0.342911 -0.352858 -0.247804 -0.230281 -0.225349 0.262968 0.236275 0.201414 0.266051 0.205545 0.260997 0.222784 0.196374 0.259458 0.203674 0.219305 0.220579 0.250315 0.277961 0.229816 0.232646 0.232805 0.00000 2.26322126e-01 -9.46387869e-01 2.12491532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5753 -2.4055 0.5401 2.5316 -68.5884 -86.1111 -88.7855 0.1702 -0.5993 -1.6508 12.5732 -4.9494 -7.6238 0.1702 -0.5993 -1.6508 51.2267 -19.4732 17.6124 28.1582 -3.0353 5.1248 2.3651 1.6416 8.8870 6.1094 -3480.6273 -836.9700 -329.0023 8.5876 27.4422 -6.8484 34.9431 -13.0293 37.9302 -745.5045 -774.1499 -207.7468 0.9410 -11.5727 -1.9580 0 -596.6364101 9.255E-9 5.409E-5 9.3479015,-3.6797692,-5.6681323,0.1265365,-0.4456,-1.2273007 C01 [X(C12H17N1O1)] 0.2263221 -0.9463879 0.2124915 @ -0.000046541 -0.000197738 -0.000016545 -0.000033815 -0.000116382 -0.000204572 0.000055690 0.000053068 0.000040710 -0.000047289 -0.000025151 0.000016011 -0.000029550 0.000118553 -0.000029539 0.000048633 0.000072001 -0.000038145 0.000064965 0.000132532 0.000010705 -0.000076045 -0.000026707 0.000085389 -0.000060584 -0.000007198 0.000011808 0.000122511 0.000021838 0.000017925 0.000102728 -0.000043976 -0.000011827 -0.000059514 0.000082167 -0.000017718 -0.000046768 -0.000033405 0.000010874 -0.000024779 0.000033759 0.000001375 0.000036360 0.000041610 0.000016348 -0.000002838 0.000037937 -0.000019980 0.000039008 -0.000082864 0.000000903 0.000029491 -0.000077975 -0.000002777 -0.000009110 0.000004369 0.000019353 -0.000047566 -0.000032036 0.000020053 -0.000020208 -0.000056454 0.000052903 0.000006236 0.000009424 0.000041035 0.000014264 -0.000003063 0.000052648 0.000030591 -0.000026937 -0.000045695 0.000005838 0.000022247 0.000003047 0.000052493 0.000082407 0.000002929 -0.000024916 0.000019995 -0.000021689 -0.000027783 -0.000023377 0.000007009 -0.000000236 0.000025127 0.000010246 -0.000027712 -0.000004830 -0.000010986 -0.000023552 0.000001060 -0.000001798 174.13449999999995 AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000090405 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14646.inp" -scrdir="/scratch/" chk=000090405-Freq.chk nprocshared=8 mem=31GB #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 000090405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000088 0.068375 0.019221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.1770742109 174 404 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.420979 0.000000 2.970502 1.501822 0.000000 2.459816 2.444462 1.555659 0.000000 3.104013 2.551383 1.555357 2.568523 0.000000 3.104120 2.433241 1.548324 2.548460 2.540420 0.000000 1.268331 3.877407 2.647536 1.528959 3.193658 3.146288 0.000000 5.251238 1.475886 2.567487 3.108260 3.071612 3.829758 4.574238 0.000000 2.403478 5.032847 4.014686 2.599473 4.612050 4.518938 1.509944 5.547061 0.000000 3.705731 5.201612 4.548199 2.995524 5.342710 5.226858 2.575880 5.491713 1.421872 0.000000 2.808741 6.324666 5.161203 3.892119 5.555725 5.466970 2.514666 6.888404 1.421890 2.450156 0.000000 4.862001 6.571082 5.959696 4.407126 6.716610 6.587576 3.862203 6.779745 2.458524 1.411658 2.824935 0.000000 4.217134 7.489780 6.437888 5.058139 6.885352 6.777669 3.820595 7.951762 2.458868 2.828769 1.408435 2.449994 0.000000 5.069227 7.598151 6.777392 5.268132 7.388300 7.262505 4.349924 7.907614 2.840901 2.449264 2.446285 1.414482 1.416379 0.000000 3.197078 2.558998 2.159773 1.108879 3.502182 2.779934 2.161510 3.316458 2.815268 2.841932 4.165245 4.185663 5.174990 5.185680 0.000000 3.137570 2.701618 2.190476 1.110681 2.808007 3.508358 2.136583 2.791106 2.832437 2.913401 4.159756 4.254318 5.186896 5.227675 1.765703 0.000000 3.999557 2.800293 2.197208 3.527853 1.106884 2.784550 4.218065 3.335410 5.674029 6.404072 6.590592 7.791043 7.942962 8.472845 4.333158 3.805568 0.000000 2.411329 3.494758 2.194927 2.838533 1.102622 2.780677 2.892756 4.110210 4.309358 5.285829 5.011002 6.600236 6.380397 7.070487 3.852314 3.202004 1.794752 0.000000 3.633659 2.854726 2.215875 2.818099 1.106172 3.516895 3.515020 2.815762 4.740408 5.306709 5.725976 6.624829 6.963488 7.354740 3.795071 2.603407 1.790629 1.789325 0.000000 2.428056 3.410532 2.193953 2.838359 2.773965 1.101007 2.862142 4.711381 4.233533 5.193290 4.935203 6.494137 6.287690 6.964007 3.224524 3.851897 3.117049 2.558598 3.798864 0.000000 3.621734 2.659438 2.193834 2.766062 3.508137 1.105218 3.422812 4.105926 4.564213 5.082918 5.560407 6.377077 6.761964 7.116553 2.540840 3.776641 3.802160 3.794136 4.375389 1.799438 0.000000 4.011247 2.681627 2.192455 3.513171 2.794043 1.107987 4.187871 4.043746 5.601902 6.306620 6.522196 7.678750 7.854586 8.364819 3.761216 4.353724 2.579871 3.147368 3.812315 1.788974 1.791226 0.000000 5.017227 1.029010 2.089666 3.329836 2.916911 2.484421 4.655590 2.085507 5.899948 6.149079 7.136590 7.523145 8.347702 8.518964 3.406720 3.700188 2.775583 3.863457 3.385344 3.540213 2.721699 2.297226 0.000000 5.441726 2.197988 2.923016 3.627153 2.825219 4.249988 4.935369 1.115272 5.990487 6.074427 7.245928 7.364068 8.354996 8.409405 4.104309 3.208023 2.932957 3.879509 2.319151 5.020608 4.762298 4.331790 2.598596 0.000000 5.124900 2.131291 2.886765 2.836155 3.467218 4.274080 4.250189 1.105837 4.969063 4.711838 6.339277 5.917057 7.278594 7.100856 2.984131 2.208420 4.010648 4.366320 3.036455 5.044736 4.456162 4.726233 2.988678 1.791277 0.000000 6.269957 2.107447 3.481166 4.046341 4.075582 4.528738 5.556071 1.105148 6.463698 6.268822 7.840306 7.498384 8.852645 8.705736 4.034947 3.763527 4.165704 5.141397 3.862713 5.512288 4.642810 4.603118 2.361054 1.793664 1.774820 0.000000 4.070228 4.496770 4.130843 2.629857 5.068176 4.954287 2.815154 4.663737 2.189919 1.094712 3.448109 2.167931 3.923409 3.435482 2.277958 2.391604 6.077642 5.238985 4.972334 5.152155 4.748440 5.978887 5.468233 5.345584 3.827871 5.344415 0.000000 2.434628 6.532838 5.212743 4.189162 5.413999 5.350335 2.670486 7.205062 2.163090 3.431353 1.095135 3.919761 2.189285 3.448888 4.619454 4.588209 6.375932 4.687781 5.696727 4.633931 5.578598 6.331483 7.252010 7.463512 6.791990 8.206005 4.339906 0.000000 5.835069 6.979955 6.577845 5.038248 7.412641 7.275896 4.748685 7.049846 3.449991 2.176084 3.920545 1.095611 3.442951 2.179128 4.678428 4.765843 8.468001 7.418028 7.246024 7.306565 6.982084 8.344962 7.943842 7.694986 6.108578 7.648809 2.492293 5.015352 0.000000 4.863992 8.464547 7.334307 6.026742 7.682531 7.579753 4.688687 8.963454 3.450484 3.924322 2.174433 3.442786 1.095553 2.181092 6.190818 6.191872 8.714954 7.068444 7.789142 6.979072 7.598083 8.630846 9.291612 9.319703 8.318695 9.889666 5.018953 2.528226 4.348191 0.000000 6.139885 8.633698 7.857907 6.337564 8.470765 8.338154 5.445747 8.893329 3.936812 3.441692 3.439415 2.180141 2.182743 1.095911 6.206237 6.252056 9.559178 8.150443 8.402700 8.037764 8.152053 9.442876 9.562903 9.405620 8.040961 9.654874 4.337720 4.358537 2.509836 2.513546 0.000000 C12H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:5,6,8,14,12,13,10,11,4,9,7,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1/rA:31O1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s7;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4360180 0.3368257 0.2950729 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= 7021 NPrTT= 35325 LenC2= 6479 LenP2D= 21675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.00D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.328162827023 -596.434947905795 -0.106785078772 -596.523075780719 -0.088127874924 -595.916168945892 0.606906834827 -596.579398003478 -0.663229057586 -596.633795586040 -0.054397582562 -596.636023820880 -0.002228234840 -596.636286912729 -0.000263091850 -596.636301882878 -0.000014970148 -596.636388237795 -0.000086354918 -596.636386816729 0.000001421066 -596.636388712355 -0.000001895625 -596.636388664270 0.000000048084 -596.636388736107 -0.000000071837 -596.636388737058 -0.000000000951 -596.636388737135 -0.000000000077 -596.636388737133 0.000000000002 -596.636388737 17 5.934957009817e+02 -3.118273163072e+03 1.062963999142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699693. IVT= 112168 IEndB= 112168 NGot= 4160749568 MDV= 4044729476 LenX= 4044729476 LenY= 4044698759 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 3.36D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 8.63D+01 2.20D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.68D-01 8.80D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 5.97D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 2.02D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 1.91D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 8.04D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.117 4.079 141.501 -1.057 4.989 87.040 309.655 18.372 295.605 -4.165 21.287 138.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.600S 2017-06-16T20:33:44.000+02:00 -18.75196 -13.97340 -9.98906 -9.93659 -9.92269 -9.92121 -9.92091 -9.91859 -9.91670 -9.91367 -9.90845 -9.90046 -9.87132 -9.86893 -0.94672 -0.81664 -0.78730 -0.71328 -0.69485 -0.68554 -0.64630 -0.61106 -0.58761 -0.57315 -0.55411 -0.51456 -0.48209 -0.45634 -0.43056 -0.41351 -0.41232 -0.40732 -0.40166 -0.38488 -0.38354 -0.37406 -0.36905 -0.35415 -0.34550 -0.33435 -0.32550 -0.32108 -0.32002 -0.30681 -0.30375 -0.30115 -0.28496 -0.28016 -0.23877 -0.23529 -0.20063 -0.16227 -0.09517 -0.04790 -0.00898 0.07082 0.08583 0.08882 0.10040 0.10636 0.11549 0.12128 0.12420 0.12585 0.13142 0.13356 0.15302 0.15936 0.16395 0.16427 0.16735 0.17913 0.19004 0.19504 0.20081 0.20176 0.21040 0.21396 0.22172 0.22832 0.23785 0.24430 0.26248 0.26994 0.27493 0.27775 0.29089 0.29759 0.30389 0.31199 0.32314 0.33477 0.34191 0.34439 0.34892 0.36053 0.37155 0.37308 0.37459 0.37924 0.38529 0.39923 0.40194 0.40645 0.42073 0.42842 0.44121 0.46268 0.46506 0.48189 0.49378 0.51617 0.51887 0.52062 0.55047 0.57087 0.58096 0.59841 0.61211 0.61768 0.63734 0.64920 0.66805 0.71933 0.73307 0.76839 0.80806 0.83298 0.84983 0.88073 0.90693 0.91133 0.92332 0.94446 0.96553 0.97409 0.97902 0.99448 1.01105 1.04459 1.04564 1.06284 1.08311 1.10956 1.12185 1.13598 1.17088 1.18133 1.19483 1.19753 1.20392 1.22952 1.27849 1.29414 1.30925 1.32830 1.45532 1.48066 1.49888 1.68735 22.31120 22.49923 22.53402 22.54524 22.58803 22.59994 22.64877 22.65882 22.66953 22.69348 22.70553 22.76856 31.52846 41.55454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.233321 -0.340345 0.289237 -0.573315 -0.741690 -0.753622 0.140851 -0.651768 0.284270 -0.343072 -0.352949 -0.247776 -0.230276 -0.225383 0.262983 0.236284 0.201473 0.266060 0.205598 0.261008 0.222796 0.196393 0.259454 0.203696 0.219320 0.220583 0.250325 0.277961 0.229778 0.232634 0.232813 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 O N C C C C C C C C C C C C -0.233321 -0.080892 0.289237 -0.074048 -0.068559 -0.073424 0.140851 -0.008169 0.284270 -0.092748 -0.074988 -0.017998 0.002358 0.007430 0.00000 2.17089298e-01 9.68216339e-01 -8.49083236e-02 1.92117299e+02 4.07894788e+00 1.41501147e+02 -1.05724224e+00 4.98917320e+00 8.70400000e+01 -12.8263 -8.3855 -0.0002 0.0004 0.0008 5.2125 33.6209 38.2849 74.5842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8921 38.1394 74.5572 110.3153 120.3642 153.0750 203.5654 217.5353 233.6647 248.1180 281.6462 298.2027 321.0509 342.1948 390.9356 400.7986 416.7392 436.5535 479.4052 482.6580 578.9034 594.4790 613.3254 653.6362 697.0691 748.3124 766.3756 800.6046 858.6612 877.1937 886.4845 927.1717 947.7774 950.2275 989.3981 991.1923 1008.1342 1012.5718 1016.4076 1029.9565 1076.5889 1085.1097 1098.8718 1121.9279 1141.4228 1169.7016 1175.9684 1188.2472 1232.5893 1247.3282 1278.5248 1312.3341 1330.5561 1364.4918 1382.2415 1386.2259 1423.7036 1434.9560 1437.2676 1446.7223 1457.8608 1469.3241 1476.5342 1477.0788 1483.7544 1499.2932 1502.7599 1569.2933 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0.5471 0.8315 0.9133 0.7161 1.1904 0.8475 3.5939 0.7977 0.8096 0.8373 1.6182 1.1517 0.9919 1.1027 1.3909 1.4185 1.2368 1.1640 1.1527 0.9734 2.7371 2.2131 1.9679 1.4744 1.9283 1.3393 1.3801 10.4616 1.3249 2.5533 1.4250 1.4859 1.3184 1.3379 1.3768 2.7421 1.3879 1.4044 1.4187 8.9930 9.8345 9.9477 5.2087 5.4758 5.3982 5.4196 5.7725 5.8666 6.0654 6.0763 6.0863 6.1986 6.2760 6.2527 6.3114 6.3842 6.4409 6.5140 7.5031 1.2341 0.1880 1.4723 3.0695 1.6681 0.0841 3.9544 0.7557 2.8417 0.7284 0.2329 10.6734 0.9082 3.7086 6.3397 0.0143 0.4224 3.4815 10.7711 19.8286 3.6519 107.6926 0.1847 22.4255 51.0798 8.0405 58.6555 15.6503 0.3239 3.9140 3.3606 0.4252 20.1559 3.6662 2.1781 0.5096 0.1517 1.5338 17.6913 2.6244 16.0123 7.1977 3.2448 15.0726 22.5702 42.4722 27.3958 6.3979 100.4468 6.0849 7.2435 26.0530 182.1277 35.0278 48.8557 1.8080 5.9797 22.4155 0.7948 10.5902 0.7087 3.2268 5.6347 0.6709 27.7398 19.1006 6.6882 76.2440 34.7748 10.8778 112.5407 48.0853 39.7304 29.4869 51.0409 11.5530 24.7711 22.7216 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